# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_10mz666_0m
_database_code_depnum_ccdc_archive 'CCDC 1518609'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 B Cl6 N9 O5 Tb'
_chemical_formula_sum            'C28 H21 B Cl6 N9 O5 Tb'
_chemical_formula_weight         945.97

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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                   34.685(5)
_cell_length_b                   10.1483(14)
_cell_length_c                   19.747(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.512(3)
_cell_angle_gamma                90
_cell_volume                     6948.5(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3231
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.550
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5878
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18615
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         31.151
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9833
_reflns_number_gt                6978
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure is isotypic to its Eu analogue, was refined in 
a similar model as the Eu compound. 
The molecule shows systematic 1:1 disorder due to a close 
contact between H17 and its closest symmetry equivalent 
counterpart in a neighboring molecule. The disorder is most 
pronounced for the pyridyl-diazole unit H17 is belonging to 
with shifts of over 0.7 Angstrom. The disorder does however 
also extend to the two other diazole units, the Tb metal 
center, the coordinated water molecule and one of the trichloro 
acetate groups. 

The disordered sections were restrained to have similar 
geometries, and Uij components of all disordered atoms were 
restrained to be similar for atoms closer to each other than 
1.7 Angstroms. The two Tb ions, the O atoms of the two 
water molecules, and the two C atoms of the disordered 
trichloro acetates were each constrained to have identical 
ADPs. The O atoms of the two water molecules were also restrained 
to be close to isotropic. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         9833
_refine_ls_number_parameters     706
_refine_ls_number_restraints     1072
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.002
_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
C4 C 0.09070(9) -0.0954(3) -0.09490(16) 0.0243(7) Uani 1 1 d . . . . .
C5 C 0.08365(10) -0.1629(3) -0.15534(18) 0.0322(8) Uani 1 1 d . . . . .
H5 H 0.0598 -0.2074 -0.1630 0.039 Uiso 1 1 calc R U . . .
C6 C 0.11154(10) -0.1649(4) -0.20407(18) 0.0362(9) Uani 1 1 d . . . . .
H6 H 0.1074 -0.2118 -0.2453 0.043 Uiso 1 1 calc R U . . .
C7 C 0.14539(11) -0.0978(4) -0.19176(19) 0.0371(8) Uani 1 1 d . . . . .
H7 H 0.1651 -0.0971 -0.2243 0.045 Uiso 1 1 calc R U . . .
C8 C 0.15020(10) -0.0309(3) -0.13063(18) 0.0333(8) Uani 1 1 d . . . . .
H8 H 0.1736 0.0162 -0.1227 0.040 Uiso 1 1 calc R U . . .
N3 N 0.12404(7) -0.0290(2) -0.08263(13) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.18897(10) -0.0921(3) 0.11015(17) 0.0276(7) Uani 1 1 d . . . . .
C13 C 0.22166(11) -0.1571(4) 0.13370(19) 0.0394(9) Uani 1 1 d . . . . .
H13 H 0.2212 -0.2044 0.1752 0.047 Uiso 1 1 calc R U . . .
C14 C 0.25472(12) -0.1536(4) 0.0973(2) 0.0465(10) Uani 1 1 d . . . . .
H14 H 0.2773 -0.1981 0.1129 0.056 Uiso 1 1 calc R U . . .
C15 C 0.25441(11) -0.0837(4) 0.0372(2) 0.0409(9) Uani 1 1 d . . . . .
H15 H 0.2768 -0.0797 0.0105 0.049 Uiso 1 1 calc R U . . .
C16 C 0.22090(10) -0.0197(3) 0.01666(19) 0.0332(8) Uani 1 1 d . . . . .
H16 H 0.2211 0.0295 -0.0243 0.040 Uiso 1 1 calc R U . . .
N6 N 0.18824(8) -0.0232(2) 0.05127(13) 0.0255(6) Uani 1 1 d . . . . .
C25 C 0.19858(10) 0.2983(3) 0.10240(18) 0.0295(8) Uani 1 1 d . . . . .
C26 C 0.21521(10) 0.3432(3) 0.17329(19) 0.0342(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17855(3) 0.40204(10) 0.22602(6) 0.0498(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23670(3) 0.20112(10) 0.21064(6) 0.0547(3) Uani 1 1 d . . . . .
Cl3 Cl 0.24999(3) 0.46834(11) 0.16665(5) 0.0560(3) Uani 1 1 d . . . . .
Tb1 Tb 0.12903(15) 0.1329(5) 0.0215(3) 0.0218(3) Uani 0.5 1 d D U P A 1
O3 O 0.1797(4) 0.1984(13) -0.0491(9) 0.0232(17) Uani 0.5 1 d D U P A 1
H3A H 0.1738(11) 0.223(7) -0.0896(16) 0.035 Uiso 0.5 1 d D U P B 1
H3B H 0.1993(10) 0.237(6) -0.031(2) 0.035 Uiso 0.5 1 d D U P C 1
O4 O 0.0915(4) 0.2251(14) -0.0702(5) 0.024(2) Uani 0.5 1 d D U P A 1
O5 O 0.1327(4) 0.3076(16) -0.1462(7) 0.030(2) Uani 0.5 1 d D U P A 1
C27 C 0.1013(4) 0.2971(14) -0.1187(6) 0.027(2) Uani 0.5 1 d D U P A 1
C28 C 0.0681(3) 0.3878(9) -0.1476(5) 0.0325(14) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.05004(8) 0.4892(3) -0.08305(15) 0.0457(7) Uani 0.5 1 d D U P A 1
Cl5 Cl 0.0294(3) 0.2941(8) -0.1825(5) 0.0487(17) Uani 0.5 1 d D U P A 1
Cl6 Cl 0.08210(11) 0.4845(3) -0.21585(16) 0.0519(9) Uani 0.5 1 d D U P A 1
N5 N 0.1237(3) -0.0164(16) 0.1212(8) 0.0267(18) Uani 0.5 1 d D U P A 1
N4 N 0.0908(3) -0.0384(9) 0.1561(6) 0.0276(16) Uani 0.5 1 d D U P A 1
C9 C 0.0989(3) -0.1291(10) 0.2049(7) 0.031(2) Uani 0.5 1 d D U P A 1
H9 H 0.0813 -0.1603 0.2372 0.037 Uiso 0.5 1 calc R U P A 1
C10 C 0.1368(3) -0.1688(18) 0.2000(9) 0.0323(19) Uani 0.5 1 d D U P A 1
H10 H 0.1497 -0.2325 0.2276 0.039 Uiso 0.5 1 calc R U P A 1
C11 C 0.15281(10) -0.0967(3) 0.14602(17) 0.0280(7) Uani 0.5 1 d D U P A 1
C3 C 0.06337(9) -0.0952(3) -0.04016(17) 0.0257(7) Uani 0.5 1 d D U P A 1
C2 C 0.0277(3) -0.1560(12) -0.0305(7) 0.029(2) Uani 0.5 1 d D U P A 1
H2 H 0.0138 -0.2116 -0.0611 0.035 Uiso 0.5 1 calc R U P A 1
C1 C 0.0174(3) -0.1174(8) 0.0335(6) 0.0288(19) Uani 0.5 1 d D U P A 1
H1 H -0.0049 -0.1461 0.0563 0.035 Uiso 0.5 1 calc R U P A 1
N1 N 0.0439(3) -0.0324(8) 0.0584(5) 0.0270(16) Uani 0.5 1 d D U P A 1
N2 N 0.0722(4) -0.0142(13) 0.0124(5) 0.0260(19) Uani 0.5 1 d D U P A 1
B1 B 0.0513(3) 0.0175(9) 0.1315(5) 0.0261(17) Uani 0.5 1 d D U P A 1
H1A H 0.0304 -0.0133 0.1616 0.031 Uiso 0.5 1 calc R U P A 1
N7 N 0.0534(3) 0.1672(7) 0.1314(4) 0.0256(14) Uani 0.5 1 d D U P A 1
N8 N 0.0799(3) 0.2307(7) 0.0938(5) 0.0263(17) Uani 0.5 1 d D U P A 1
C17 C 0.0326(2) 0.2571(9) 0.1652(4) 0.0283(15) Uani 0.5 1 d D U P A 1
H17 H 0.0125 0.2378 0.1955 0.034 Uiso 0.5 1 calc R U P A 1
C18 C 0.0450(2) 0.3796(8) 0.1488(4) 0.0305(15) Uani 0.5 1 d D U P A 1
H18 H 0.0353 0.4613 0.1646 0.037 Uiso 0.5 1 calc R U P A 1
C19 C 0.0749(2) 0.3610(8) 0.1040(4) 0.0253(15) Uani 0.5 1 d D U P A 1
C20 C 0.0989(3) 0.4531(8) 0.0692(4) 0.0285(16) Uani 0.5 1 d D U P A 1
C21 C 0.0937(3) 0.5884(8) 0.0785(4) 0.0326(16) Uani 0.5 1 d D U P A 1
H21 H 0.0754 0.6216 0.1092 0.039 Uiso 0.5 1 calc R U P A 1
C22 C 0.1169(3) 0.6732(8) 0.0403(5) 0.0351(18) Uani 0.5 1 d D U P A 1
H22 H 0.1146 0.7658 0.0461 0.042 Uiso 0.5 1 calc R U P A 1
C23 C 0.1421(3) 0.6254(8) -0.0041(5) 0.0350(17) Uani 0.5 1 d D U P A 1
H23 H 0.1569 0.6834 -0.0308 0.042 Uiso 0.5 1 calc R U P A 1
C24 C 0.1461(2) 0.4890(8) -0.0101(5) 0.0295(17) Uani 0.5 1 d D U P A 1
H24 H 0.1644 0.4555 -0.0406 0.035 Uiso 0.5 1 calc R U P A 1
N9 N 0.1251(2) 0.4027(7) 0.0254(4) 0.0258(16) Uani 0.5 1 d D U P A 1
Tb1B Tb 0.12580(15) 0.1307(5) 0.0271(3) 0.0218(3) Uani 0.5 1 d D U P A 2
O3B O 0.1728(4) 0.2196(14) -0.0444(9) 0.0232(17) Uani 0.5 1 d D U P A 2
H3C H 0.1703(13) 0.266(6) -0.082(2) 0.035 Uiso 0.5 1 d D U P D 2
H3D H 0.1916(13) 0.274(6) -0.035(2) 0.035 Uiso 0.5 1 d D U P E 2
O4B O 0.0848(4) 0.2231(15) -0.0594(5) 0.024(2) Uani 0.5 1 d D U P A 2
O5B O 0.1243(4) 0.3217(16) -0.1328(7) 0.029(2) Uani 0.5 1 d D U P A 2
C27B C 0.0931(3) 0.2986(14) -0.1069(6) 0.026(2) Uani 0.5 1 d D U P A 2
C28B C 0.0578(3) 0.3799(9) -0.1357(5) 0.0325(14) Uani 0.5 1 d D U P A 2
Cl4B Cl 0.03412(7) 0.4567(3) -0.06781(15) 0.0376(6) Uani 0.5 1 d D U P A 2
Cl5B Cl 0.0254(3) 0.2629(8) -0.1736(5) 0.0421(12) Uani 0.5 1 d D U P A 2
Cl6B Cl 0.07180(15) 0.4980(5) -0.1939(2) 0.0809(15) Uani 0.5 1 d D U P A 2
N5B N 0.1229(3) -0.0296(16) 0.1230(8) 0.0257(18) Uani 0.5 1 d D U P A 2
N4B N 0.0930(3) -0.0692(9) 0.1614(6) 0.0251(15) Uani 0.5 1 d D U P A 2
C9B C 0.1054(3) -0.1612(10) 0.2072(6) 0.0287(19) Uani 0.5 1 d D U P A 2
H9B H 0.0897 -0.2054 0.2387 0.034 Uiso 0.5 1 calc R U P A 2
C10B C 0.1443(3) -0.1797(18) 0.2008(8) 0.0307(19) Uani 0.5 1 d D U P A 2
H10B H 0.1613 -0.2347 0.2267 0.037 Uiso 0.5 1 calc R U P A 2
C11B C 0.15281(10) -0.0967(3) 0.14602(17) 0.0280(7) Uani 0.5 1 d D U P A 2
C3B C 0.06337(9) -0.0952(3) -0.04016(17) 0.0257(7) Uani 0.5 1 d D U P A 2
C2B C 0.0318(3) -0.1802(12) -0.0287(7) 0.027(2) Uani 0.5 1 d D U P A 2
H2B H 0.0203 -0.2406 -0.0598 0.032 Uiso 0.5 1 calc R U P A 2
C1B C 0.0214(3) -0.1571(7) 0.0373(6) 0.0268(18) Uani 0.5 1 d D U P A 2
H1B H 0.0004 -0.1970 0.0595 0.032 Uiso 0.5 1 calc R U P A 2
N1B N 0.0460(3) -0.0683(7) 0.0647(4) 0.0248(16) Uani 0.5 1 d D U P A 2
N2B N 0.0720(4) -0.0309(13) 0.0175(5) 0.0251(18) Uani 0.5 1 d D U P A 2
B1B B 0.0521(3) -0.0247(8) 0.1397(5) 0.0263(17) Uani 0.5 1 d D U P A 2
H1C H 0.0322 -0.0645 0.1693 0.032 Uiso 0.5 1 calc R U P A 2
N7B N 0.0509(2) 0.1246(6) 0.1424(4) 0.0239(14) Uani 0.5 1 d D U P A 2
N8B N 0.0743(3) 0.2021(7) 0.1053(5) 0.0243(17) Uani 0.5 1 d D U P A 2
C17B C 0.0275(2) 0.2032(7) 0.1784(4) 0.0232(14) Uani 0.5 1 d D U P A 2
H17B H 0.0084 0.1734 0.2083 0.028 Uiso 0.5 1 calc R U P A 2
C18B C 0.0357(2) 0.3316(8) 0.1652(4) 0.0226(14) Uani 0.5 1 d D U P A 2
H18B H 0.0236 0.4075 0.1832 0.027 Uiso 0.5 1 calc R U P A 2
C19B C 0.0654(2) 0.3279(7) 0.1200(4) 0.0236(15) Uani 0.5 1 d D U P A 2
C20B C 0.0864(2) 0.4321(8) 0.0861(4) 0.0230(15) Uani 0.5 1 d D U P A 2
C21B C 0.0780(2) 0.5648(7) 0.0972(4) 0.0277(15) Uani 0.5 1 d D U P A 2
H21B H 0.0584 0.5900 0.1273 0.033 Uiso 0.5 1 calc R U P A 2
C22B C 0.0994(3) 0.6601(8) 0.0627(4) 0.0298(16) Uani 0.5 1 d D U P A 2
H22B H 0.0948 0.7512 0.0699 0.036 Uiso 0.5 1 calc R U P A 2
C23B C 0.1266(2) 0.6206(7) 0.0191(4) 0.0252(14) Uani 0.5 1 d D U P A 2
H23B H 0.1409 0.6839 -0.0052 0.030 Uiso 0.5 1 calc R U P A 2
C24B C 0.1333(2) 0.4881(8) 0.0103(4) 0.0269(16) Uani 0.5 1 d D U P A 2
H24B H 0.1525 0.4621 -0.0204 0.032 Uiso 0.5 1 calc R U P A 2
N9B N 0.1141(2) 0.3946(7) 0.0428(4) 0.0245(16) Uani 0.5 1 d D U P A 2
O1 O 0.16934(6) 0.2260(2) 0.10726(11) 0.0290(5) Uani 1 1 d . . . . .
O2 O 0.21566(7) 0.3348(2) 0.05225(13) 0.0380(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 N3 1.354(4) . ?
C4 C5 1.392(4) . ?
C4 C3B 1.457(5) . ?
C4 C3 1.457(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.330(4) . ?
C8 H8 0.9500 . ?
N3 Tb1 2.635(6) . ?
N3 Tb1B 2.706(6) . ?
C12 N6 1.356(4) . ?
C12 C13 1.382(5) . ?
C12 C11B 1.458(5) . ?
C12 C11 1.458(5) . ?
C13 C14 1.370(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 N6 1.339(4) . ?
C16 H16 0.9500 . ?
N6 Tb1 2.647(6) . ?
N6 Tb1B 2.703(6) . ?
C25 O2 1.224(4) . ?
C25 O1 1.258(4) . ?
C25 C26 1.567(5) . ?
C26 Cl3 1.759(3) . ?
C26 Cl1 1.769(4) . ?
C26 Cl2 1.775(4) . ?
Tb1 O1 2.364(6) . ?
Tb1 O3 2.369(8) . ?
Tb1 O4 2.392(8) . ?
Tb1 N8 2.460(8) . ?
Tb1 N2 2.477(8) . ?
Tb1 N5 2.495(8) . ?
Tb1 N9 2.742(7) . ?
O3 H3A 0.86(2) . ?
O3 H3B 0.85(2) . ?
O4 C27 1.257(10) . ?
O5 C27 1.234(11) . ?
C27 C28 1.568(10) . ?
C28 Cl6 1.746(9) . ?
C28 Cl4 1.766(9) . ?
C28 Cl5 1.772(9) . ?
N5 N4 1.366(10) . ?
N5 C11 1.377(9) . ?
N4 C9 1.355(10) . ?
N4 B1 1.552(10) . ?
C9 C10 1.379(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.419(10) . ?
C10 H10 0.9500 . ?
C3 N2 1.353(9) . ?
C3 C2 1.399(10) . ?
C2 C1 1.380(11) . ?
C2 H2 0.9500 . ?
C1 N1 1.345(9) . ?
C1 H1 0.9500 . ?
N1 N2 1.365(10) . ?
N1 B1 1.545(9) . ?
B1 N7 1.522(9) . ?
B1 H1A 1.0000 . ?
N7 C17 1.351(9) . ?
N7 N8 1.358(9) . ?
N8 C19 1.349(9) . ?
C17 C18 1.359(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.438(10) . ?
C20 N9 1.370(10) . ?
C20 C21 1.398(9) . ?
C21 C22 1.409(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.346(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(9) . ?
C23 H23 0.9500 . ?
C24 N9 1.348(9) . ?
C24 H24 0.9500 . ?
Tb1B O3B 2.364(9) . ?
Tb1B O1 2.365(6) . ?
Tb1B O4B 2.385(8) . ?
Tb1B N2B 2.489(8) . ?
Tb1B N8B 2.499(8) . ?
Tb1B N5B 2.501(8) . ?
Tb1B N9B 2.727(8) . ?
O3B H3C 0.874(19) . ?
O3B H3D 0.866(19) . ?
O4B C27B 1.251(10) . ?
O5B C27B 1.232(10) . ?
C27B C28B 1.571(9) . ?
C28B Cl6B 1.739(9) . ?
C28B Cl4B 1.771(9) . ?
C28B Cl5B 1.786(9) . ?
N5B C11B 1.311(9) . ?
N5B N4B 1.361(9) . ?
N4B C9B 1.363(9) . ?
N4B B1B 1.539(10) . ?
C9B C10B 1.371(11) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.409(10) . ?
C10B H10B 0.9500 . ?
C3B N2B 1.339(9) . ?
C3B C2B 1.416(10) . ?
C2B C1B 1.382(11) . ?
C2B H2B 0.9500 . ?
C1B N1B 1.345(9) . ?
C1B H1B 0.9500 . ?
N1B N2B 1.368(9) . ?
N1B B1B 1.554(9) . ?
B1B N7B 1.517(9) . ?
B1B H1C 1.0000 . ?
N7B C17B 1.353(8) . ?
N7B N8B 1.359(8) . ?
N8B C19B 1.346(8) . ?
C17B C18B 1.360(9) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.383(10) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.457(10) . ?
C20B N9B 1.357(9) . ?
C20B C21B 1.396(9) . ?
C21B C22B 1.405(11) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.355(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.376(9) . ?
C23B H23B 0.9500 . ?
C24B N9B 1.334(9) . ?
C24B H24B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C4 C5 121.9(3) . . ?
N3 C4 C3B 115.8(3) . . ?
C5 C4 C3B 122.2(3) . . ?
N3 C4 C3 115.8(3) . . ?
C5 C4 C3 122.2(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N3 C8 C7 123.9(3) . . ?
N3 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 N3 C4 117.4(3) . . ?
C8 N3 Tb1 122.2(2) . . ?
C4 N3 Tb1 119.2(2) . . ?
C8 N3 Tb1B 125.3(2) . . ?
C4 N3 Tb1B 116.3(2) . . ?
N6 C12 C13 122.1(3) . . ?
N6 C12 C11B 115.9(3) . . ?
C13 C12 C11B 122.0(3) . . ?
N6 C12 C11 115.9(3) . . ?
C13 C12 C11 122.0(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N6 C16 C15 123.6(3) . . ?
N6 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 N6 C12 117.0(3) . . ?
C16 N6 Tb1 122.2(2) . . ?
C12 N6 Tb1 119.7(2) . . ?
C16 N6 Tb1B 125.4(2) . . ?
C12 N6 Tb1B 116.5(2) . . ?
O2 C25 O1 130.3(3) . . ?
O2 C25 C26 117.4(3) . . ?
O1 C25 C26 112.3(3) . . ?
C25 C26 Cl3 112.3(3) . . ?
C25 C26 Cl1 111.8(2) . . ?
Cl3 C26 Cl1 107.76(18) . . ?
C25 C26 Cl2 106.0(2) . . ?
Cl3 C26 Cl2 109.6(2) . . ?
Cl1 C26 Cl2 109.3(2) . . ?
O1 Tb1 O3 82.8(5) . . ?
O1 Tb1 O4 133.3(4) . . ?
O3 Tb1 O4 80.9(5) . . ?
O1 Tb1 N8 80.2(3) . . ?
O3 Tb1 N8 139.9(4) . . ?
O4 Tb1 N8 84.9(4) . . ?
O1 Tb1 N2 138.4(3) . . ?
O3 Tb1 N2 136.8(6) . . ?
O4 Tb1 N2 76.4(4) . . ?
N8 Tb1 N2 73.9(4) . . ?
O1 Tb1 N5 74.5(5) . . ?
O3 Tb1 N5 134.9(5) . . ?
O4 Tb1 N5 141.7(4) . . ?
N8 Tb1 N5 73.8(4) . . ?
N2 Tb1 N5 67.4(4) . . ?
O1 Tb1 N3 146.5(2) . . ?
O3 Tb1 N3 75.5(5) . . ?
O4 Tb1 N3 68.3(4) . . ?
N8 Tb1 N3 132.2(3) . . ?
N2 Tb1 N3 62.1(3) . . ?
N5 Tb1 N3 103.4(5) . . ?
O1 Tb1 N6 68.88(16) . . ?
O3 Tb1 N6 73.4(4) . . ?
O4 Tb1 N6 143.6(4) . . ?
N8 Tb1 N6 131.1(3) . . ?
N2 Tb1 N6 105.5(4) . . ?
N5 Tb1 N6 62.3(3) . . ?
N3 Tb1 N6 80.47(16) . . ?
O1 Tb1 N9 67.0(2) . . ?
O3 Tb1 N9 77.0(4) . . ?
O4 Tb1 N9 66.7(4) . . ?
N8 Tb1 N9 63.0(3) . . ?
N2 Tb1 N9 124.3(4) . . ?
N5 Tb1 N9 125.4(5) . . ?
N3 Tb1 N9 130.0(3) . . ?
N6 Tb1 N9 129.0(3) . . ?
Tb1 O3 H3A 118(2) . . ?
Tb1 O3 H3B 118(2) . . ?
H3A O3 H3B 116(5) . . ?
C27 O4 Tb1 130.7(8) . . ?
O5 C27 O4 130.1(11) . . ?
O5 C27 C28 115.8(10) . . ?
O4 C27 C28 114.1(9) . . ?
C27 C28 Cl6 113.3(6) . . ?
C27 C28 Cl4 110.5(7) . . ?
Cl6 C28 Cl4 109.9(5) . . ?
C27 C28 Cl5 111.6(8) . . ?
Cl6 C28 Cl5 103.0(5) . . ?
Cl4 C28 Cl5 108.2(6) . . ?
N4 N5 C11 109.7(6) . . ?
N4 N5 Tb1 125.3(6) . . ?
C11 N5 Tb1 124.8(6) . . ?
C9 N4 N5 108.0(7) . . ?
C9 N4 B1 129.5(8) . . ?
N5 N4 B1 121.7(8) . . ?
N4 C9 C10 109.2(9) . . ?
N4 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 107.1(8) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 H10 126.5 . . ?
N5 C11 C10 105.9(7) . . ?
N5 C11 C12 116.1(5) . . ?
C10 C11 C12 137.8(5) . . ?
N2 C3 C2 110.2(7) . . ?
N2 C3 C4 115.6(5) . . ?
C2 C3 C4 134.1(6) . . ?
C1 C2 C3 104.6(8) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N1 C1 C2 108.9(8) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C1 N1 N2 109.9(7) . . ?
C1 N1 B1 130.2(8) . . ?
N2 N1 B1 118.3(8) . . ?
C3 N2 N1 106.1(6) . . ?
C3 N2 Tb1 125.8(6) . . ?
N1 N2 Tb1 128.1(6) . . ?
N7 B1 N1 109.4(7) . . ?
N7 B1 N4 108.8(7) . . ?
N1 B1 N4 107.2(7) . . ?
N7 B1 H1A 110.4 . . ?
N1 B1 H1A 110.4 . . ?
N4 B1 H1A 110.4 . . ?
C17 N7 N8 109.2(7) . . ?
C17 N7 B1 130.3(8) . . ?
N8 N7 B1 120.5(7) . . ?
C19 N8 N7 107.0(7) . . ?
C19 N8 Tb1 125.1(6) . . ?
N7 N8 Tb1 127.9(5) . . ?
N7 C17 C18 108.8(7) . . ?
N7 C17 H17 125.6 . . ?
C18 C17 H17 125.6 . . ?
C17 C18 C19 105.9(7) . . ?
C17 C18 H18 127.1 . . ?
C19 C18 H18 127.1 . . ?
N8 C19 C18 109.1(8) . . ?
N8 C19 C20 119.2(7) . . ?
C18 C19 C20 131.6(7) . . ?
N9 C20 C21 122.7(8) . . ?
N9 C20 C19 117.4(6) . . ?
C21 C20 C19 119.8(8) . . ?
C20 C21 C22 116.9(8) . . ?
C20 C21 H21 121.6 . . ?
C22 C21 H21 121.6 . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 118.7(9) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N9 C24 C23 122.9(9) . . ?
N9 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C24 N9 C20 117.5(6) . . ?
C24 N9 Tb1 127.3(5) . . ?
C20 N9 Tb1 115.1(5) . . ?
O3B Tb1B O1 78.8(5) . . ?
O3B Tb1B O4B 80.2(5) . . ?
O1 Tb1B O4B 132.6(4) . . ?
O3B Tb1B N2B 137.2(5) . . ?
O1 Tb1B N2B 141.7(3) . . ?
O4B Tb1B N2B 76.8(4) . . ?
O3B Tb1B N8B 140.7(4) . . ?
O1 Tb1B N8B 85.5(3) . . ?
O4B Tb1B N8B 84.6(4) . . ?
N2B Tb1B N8B 72.0(3) . . ?
O3B Tb1B N5B 138.0(5) . . ?
O1 Tb1B N5B 78.3(5) . . ?
O4B Tb1B N5B 139.7(4) . . ?
N2B Tb1B N5B 65.4(4) . . ?
N8B Tb1B N5B 71.2(4) . . ?
O3B Tb1B N6 76.3(4) . . ?
O1 Tb1B N6 67.89(16) . . ?
O4B Tb1B N6 144.4(4) . . ?
N2B Tb1B N6 103.2(4) . . ?
N8B Tb1B N6 129.9(3) . . ?
N5B Tb1B N6 62.5(3) . . ?
O3B Tb1B N3 75.6(5) . . ?
O1 Tb1B N3 141.4(2) . . ?
O4B Tb1B N3 70.2(4) . . ?
N2B Tb1B N3 62.8(3) . . ?
N8B Tb1B N3 131.9(3) . . ?
N5B Tb1B N3 102.5(5) . . ?
N6 Tb1B N3 78.24(16) . . ?
O3B Tb1B N9B 78.5(4) . . ?
O1 Tb1B N9B 67.5(2) . . ?
O4B Tb1B N9B 66.9(4) . . ?
N2B Tb1B N9B 122.8(4) . . ?
N8B Tb1B N9B 62.3(2) . . ?
N5B Tb1B N9B 122.9(5) . . ?
N6 Tb1B N9B 131.9(3) . . ?
N3 Tb1B N9B 132.8(3) . . ?
Tb1B O3B H3C 131(3) . . ?
Tb1B O3B H3D 130(3) . . ?
H3C O3B H3D 84(5) . . ?
C27B O4B Tb1B 129.3(8) . . ?
O5B C27B O4B 130.5(11) . . ?
O5B C27B C28B 115.8(10) . . ?
O4B C27B C28B 113.6(8) . . ?
C27B C28B Cl6B 111.9(6) . . ?
C27B C28B Cl4B 109.3(6) . . ?
Cl6B C28B Cl4B 109.9(5) . . ?
C27B C28B Cl5B 106.2(7) . . ?
Cl6B C28B Cl5B 111.4(6) . . ?
Cl4B C28B Cl5B 108.1(6) . . ?
C11B N5B N4B 105.2(6) . . ?
C11B N5B Tb1B 123.6(6) . . ?
N4B N5B Tb1B 131.3(6) . . ?
N5B N4B C9B 109.8(7) . . ?
N5B N4B B1B 118.0(8) . . ?
C9B N4B B1B 131.3(8) . . ?
N4B C9B C10B 109.1(8) . . ?
N4B C9B H9B 125.4 . . ?
C10B C9B H9B 125.4 . . ?
C9B C10B C11B 102.4(8) . . ?
C9B C10B H10B 128.8 . . ?
C11B C10B H10B 128.8 . . ?
N5B C11B C10B 113.4(7) . . ?
N5B C11B C12 119.9(5) . . ?
C10B C11B C12 126.3(5) . . ?
N2B C3B C2B 108.4(7) . . ?
N2B C3B C4 119.8(5) . . ?
C2B C3B C4 129.7(6) . . ?
C1B C2B C3B 105.7(8) . . ?
C1B C2B H2B 127.1 . . ?
C3B C2B H2B 127.1 . . ?
N1B C1B C2B 108.3(8) . . ?
N1B C1B H1B 125.9 . . ?
C2B C1B H1B 125.9 . . ?
C1B N1B N2B 109.5(7) . . ?
C1B N1B B1B 130.1(8) . . ?
N2B N1B B1B 119.6(7) . . ?
C3B N2B N1B 108.0(6) . . ?
C3B N2B Tb1B 122.4(6) . . ?
N1B N2B Tb1B 129.6(6) . . ?
N7B B1B N4B 108.1(7) . . ?
N7B B1B N1B 108.4(7) . . ?
N4B B1B N1B 106.5(7) . . ?
N7B B1B H1C 111.2 . . ?
N4B B1B H1C 111.2 . . ?
N1B B1B H1C 111.2 . . ?
C17B N7B N8B 108.5(6) . . ?
C17B N7B B1B 128.7(7) . . ?
N8B N7B B1B 122.7(6) . . ?
C19B N8B N7B 106.8(6) . . ?
C19B N8B Tb1B 125.4(6) . . ?
N7B N8B Tb1B 127.8(5) . . ?
N7B C17B C18B 109.5(7) . . ?
N7B C17B H17B 125.3 . . ?
C18B C17B H17B 125.3 . . ?
C17B C18B C19B 105.1(6) . . ?
C17B C18B H18B 127.5 . . ?
C19B C18B H18B 127.5 . . ?
N8B C19B C18B 110.1(7) . . ?
N8B C19B C20B 118.0(7) . . ?
C18B C19B C20B 131.9(7) . . ?
N9B C20B C21B 121.6(8) . . ?
N9B C20B C19B 117.2(6) . . ?
C21B C20B C19B 121.3(7) . . ?
C20B C21B C22B 118.2(8) . . ?
C20B C21B H21B 120.9 . . ?
C22B C21B H21B 120.9 . . ?
C23B C22B C21B 119.3(7) . . ?
C23B C22B H22B 120.3 . . ?
C21B C22B H22B 120.3 . . ?
C22B C23B C24B 119.5(8) . . ?
C22B C23B H23B 120.3 . . ?
C24B C23B H23B 120.3 . . ?
N9B C24B C23B 123.1(8) . . ?
N9B C24B H24B 118.5 . . ?
C23B C24B H24B 118.5 . . ?
C24B N9B C20B 118.3(7) . . ?
C24B N9B Tb1B 124.5(5) . . ?
C20B N9B Tb1B 117.2(5) . . ?
C25 O1 Tb1 129.9(3) . . ?
C25 O1 Tb1B 133.6(3) . . ?

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
N3 C4 C5 C6 1.2(5) . . . . ?
C3B C4 C5 C6 -176.7(3) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 N3 0.8(6) . . . . ?
C7 C8 N3 C4 -0.7(5) . . . . ?
C7 C8 N3 Tb1 -168.6(3) . . . . ?
C7 C8 N3 Tb1B -168.9(3) . . . . ?
C5 C4 N3 C8 -0.3(4) . . . . ?
C3B C4 N3 C8 177.8(3) . . . . ?
C3 C4 N3 C8 177.8(3) . . . . ?
C5 C4 N3 Tb1 168.0(3) . . . . ?
C3 C4 N3 Tb1 -14.0(4) . . . . ?
C5 C4 N3 Tb1B 169.0(3) . . . . ?
C3B C4 N3 Tb1B -13.0(3) . . . . ?
N6 C12 C13 C14 -0.1(6) . . . . ?
C11B C12 C13 C14 177.9(3) . . . . ?
C11 C12 C13 C14 177.9(3) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 N6 -1.1(6) . . . . ?
C15 C16 N6 C12 1.2(5) . . . . ?
C15 C16 N6 Tb1 169.2(3) . . . . ?
C15 C16 N6 Tb1B 168.9(3) . . . . ?
C13 C12 N6 C16 -0.5(5) . . . . ?
C11B C12 N6 C16 -178.7(3) . . . . ?
C11 C12 N6 C16 -178.7(3) . . . . ?
C13 C12 N6 Tb1 -168.9(3) . . . . ?
C11 C12 N6 Tb1 13.0(4) . . . . ?
C13 C12 N6 Tb1B -169.3(3) . . . . ?
C11B C12 N6 Tb1B 12.5(4) . . . . ?
O2 C25 C26 Cl3 12.9(4) . . . . ?
O1 C25 C26 Cl3 -168.6(2) . . . . ?
O2 C25 C26 Cl1 134.1(3) . . . . ?
O1 C25 C26 Cl1 -47.3(3) . . . . ?
O2 C25 C26 Cl2 -106.9(3) . . . . ?
O1 C25 C26 Cl2 71.7(3) . . . . ?
Tb1 O4 C27 O5 26(2) . . . . ?
Tb1 O4 C27 C28 -153.1(10) . . . . ?
O5 C27 C28 Cl6 1.6(15) . . . . ?
O4 C27 C28 Cl6 -178.9(10) . . . . ?
O5 C27 C28 Cl4 -122.2(12) . . . . ?
O4 C27 C28 Cl4 57.3(13) . . . . ?
O5 C27 C28 Cl5 117.3(12) . . . . ?
O4 C27 C28 Cl5 -63.2(13) . . . . ?
C11 N5 N4 C9 2.0(17) . . . . ?
Tb1 N5 N4 C9 177.5(12) . . . . ?
C11 N5 N4 B1 -168.4(11) . . . . ?
Tb1 N5 N4 B1 7(2) . . . . ?
N5 N4 C9 C10 -1.9(17) . . . . ?
B1 N4 C9 C10 167.6(13) . . . . ?
N4 C9 C10 C11 1.0(18) . . . . ?
N4 N5 C11 C10 -1.4(19) . . . . ?
Tb1 N5 C11 C10 -176.9(14) . . . . ?
N4 N5 C11 C12 175.3(10) . . . . ?
Tb1 N5 C11 C12 -0.2(17) . . . . ?
C9 C10 C11 N5 0.2(19) . . . . ?
C9 C10 C11 C12 -175.3(7) . . . . ?
N6 C12 C11 N5 -8.6(11) . . . . ?
C13 C12 C11 N5 173.3(10) . . . . ?
N6 C12 C11 C10 166.7(14) . . . . ?
C13 C12 C11 C10 -11.5(15) . . . . ?
N3 C4 C3 N2 8.8(9) . . . . ?
C5 C4 C3 N2 -173.2(9) . . . . ?
N3 C4 C3 C2 -175.6(9) . . . . ?
C5 C4 C3 C2 2.4(10) . . . . ?
N2 C3 C2 C1 -5.6(13) . . . . ?
C4 C3 C2 C1 178.6(5) . . . . ?
C3 C2 C1 N1 3.7(11) . . . . ?
C2 C1 N1 N2 -0.5(12) . . . . ?
C2 C1 N1 B1 -165.5(9) . . . . ?
C2 C3 N2 N1 5.3(14) . . . . ?
C4 C3 N2 N1 -178.0(7) . . . . ?
C2 C3 N2 Tb1 -175.5(10) . . . . ?
C4 C3 N2 Tb1 1.1(14) . . . . ?
C1 N1 N2 C3 -3.0(13) . . . . ?
B1 N1 N2 C3 164.0(9) . . . . ?
C1 N1 N2 Tb1 177.9(9) . . . . ?
B1 N1 N2 Tb1 -15.1(16) . . . . ?
C1 N1 B1 N7 -129.5(9) . . . . ?
N2 N1 B1 N7 66.6(11) . . . . ?
C1 N1 B1 N4 112.6(10) . . . . ?
N2 N1 B1 N4 -51.2(11) . . . . ?
C9 N4 B1 N7 129.5(11) . . . . ?
N5 N4 B1 N7 -62.3(14) . . . . ?
C9 N4 B1 N1 -112.2(12) . . . . ?
N5 N4 B1 N1 56.0(14) . . . . ?
N1 B1 N7 C17 122.9(10) . . . . ?
N4 B1 N7 C17 -120.2(10) . . . . ?
N1 B1 N7 N8 -58.3(11) . . . . ?
N4 B1 N7 N8 58.6(11) . . . . ?
C17 N7 N8 C19 -0.8(11) . . . . ?
B1 N7 N8 C19 -179.8(8) . . . . ?
C17 N7 N8 Tb1 178.2(7) . . . . ?
B1 N7 N8 Tb1 -0.8(13) . . . . ?
N8 N7 C17 C18 1.0(10) . . . . ?
B1 N7 C17 C18 179.9(8) . . . . ?
N7 C17 C18 C19 -0.9(9) . . . . ?
N7 N8 C19 C18 0.2(10) . . . . ?
Tb1 N8 C19 C18 -178.8(7) . . . . ?
N7 N8 C19 C20 -179.0(8) . . . . ?
Tb1 N8 C19 C20 2.0(12) . . . . ?
C17 C18 C19 N8 0.4(9) . . . . ?
C17 C18 C19 C20 179.4(9) . . . . ?
N8 C19 C20 N9 1.9(12) . . . . ?
C18 C19 C20 N9 -177.1(8) . . . . ?
N8 C19 C20 C21 179.1(8) . . . . ?
C18 C19 C20 C21 0.1(13) . . . . ?
N9 C20 C21 C22 0.1(12) . . . . ?
C19 C20 C21 C22 -176.9(7) . . . . ?
C20 C21 C22 C23 1.5(11) . . . . ?
C21 C22 C23 C24 -2.4(12) . . . . ?
C22 C23 C24 N9 1.7(12) . . . . ?
C23 C24 N9 C20 -0.2(12) . . . . ?
C23 C24 N9 Tb1 -179.5(6) . . . . ?
C21 C20 N9 C24 -0.7(12) . . . . ?
C19 C20 N9 C24 176.3(8) . . . . ?
C21 C20 N9 Tb1 178.7(6) . . . . ?
C19 C20 N9 Tb1 -4.2(9) . . . . ?
Tb1B O4B C27B O5B 20(2) . . . . ?
Tb1B O4B C27B C28B -157.8(10) . . . . ?
O5B C27B C28B Cl6B -5.6(14) . . . . ?
O4B C27B C28B Cl6B 172.4(10) . . . . ?
O5B C27B C28B Cl4B -127.5(12) . . . . ?
O4B C27B C28B Cl4B 50.4(12) . . . . ?
O5B C27B C28B Cl5B 116.1(12) . . . . ?
O4B C27B C28B Cl5B -66.0(12) . . . . ?
C11B N5B N4B C9B -0.3(17) . . . . ?
Tb1B N5B N4B C9B 178.8(13) . . . . ?
C11B N5B N4B B1B -170.5(11) . . . . ?
Tb1B N5B N4B B1B 9(2) . . . . ?
N5B N4B C9B C10B 2.0(16) . . . . ?
B1B N4B C9B C10B 170.4(13) . . . . ?
N4B C9B C10B C11B -2.7(16) . . . . ?
N4B N5B C11B C10B -1.5(19) . . . . ?
Tb1B N5B C11B C10B 179.3(13) . . . . ?
N4B N5B C11B C12 171.6(8) . . . . ?
Tb1B N5B C11B C12 -7.6(18) . . . . ?
C9B C10B C11B N5B 2.6(19) . . . . ?
C9B C10B C11B C12 -169.9(7) . . . . ?
N6 C12 C11B N5B -4.2(12) . . . . ?
C13 C12 C11B N5B 177.6(11) . . . . ?
N6 C12 C11B C10B 167.9(12) . . . . ?
C13 C12 C11B C10B -10.3(12) . . . . ?
N3 C4 C3B N2B 0.6(9) . . . . ?
C5 C4 C3B N2B 178.6(9) . . . . ?
N3 C4 C3B C2B -161.1(8) . . . . ?
C5 C4 C3B C2B 16.9(9) . . . . ?
N2B C3B C2B C1B 3.0(13) . . . . ?
C4 C3B C2B C1B 166.3(5) . . . . ?
C3B C2B C1B N1B -2.5(11) . . . . ?
C2B C1B N1B N2B 1.2(12) . . . . ?
C2B C1B N1B B1B -168.3(9) . . . . ?
C2B C3B N2B N1B -2.3(14) . . . . ?
C4 C3B N2B N1B -167.5(7) . . . . ?
C2B C3B N2B Tb1B 179.3(9) . . . . ?
C4 C3B N2B Tb1B 14.1(14) . . . . ?
C1B N1B N2B C3B 0.7(14) . . . . ?
B1B N1B N2B C3B 171.5(9) . . . . ?
C1B N1B N2B Tb1B 179.0(10) . . . . ?
B1B N1B N2B Tb1B -10.2(16) . . . . ?
N5B N4B B1B N7B -61.8(13) . . . . ?
C9B N4B B1B N7B 130.6(11) . . . . ?
N5B N4B B1B N1B 54.5(13) . . . . ?
C9B N4B B1B N1B -113.1(12) . . . . ?
C1B N1B B1B N7B -129.5(9) . . . . ?
N2B N1B B1B N7B 61.8(12) . . . . ?
C1B N1B B1B N4B 114.4(10) . . . . ?
N2B N1B B1B N4B -54.2(11) . . . . ?
N4B B1B N7B C17B -122.0(10) . . . . ?
N1B B1B N7B C17B 123.0(9) . . . . ?
N4B B1B N7B N8B 59.3(11) . . . . ?
N1B B1B N7B N8B -55.7(11) . . . . ?
C17B N7B N8B C19B 0.9(10) . . . . ?
B1B N7B N8B C19B 179.9(8) . . . . ?
C17B N7B N8B Tb1B 179.2(7) . . . . ?
B1B N7B N8B Tb1B -1.8(13) . . . . ?
N8B N7B C17B C18B -0.2(10) . . . . ?
B1B N7B C17B C18B -179.1(8) . . . . ?
N7B C17B C18B C19B -0.6(9) . . . . ?
N7B N8B C19B C18B -1.3(10) . . . . ?
Tb1B N8B C19B C18B -179.7(7) . . . . ?
N7B N8B C19B C20B -179.5(8) . . . . ?
Tb1B N8B C19B C20B 2.2(12) . . . . ?
C17B C18B C19B N8B 1.2(9) . . . . ?
C17B C18B C19B C20B 179.0(8) . . . . ?
N8B C19B C20B N9B -1.1(11) . . . . ?
C18B C19B C20B N9B -178.7(8) . . . . ?
N8B C19B C20B C21B 178.1(8) . . . . ?
C18B C19B C20B C21B 0.5(13) . . . . ?
N9B C20B C21B C22B -0.6(11) . . . . ?
C19B C20B C21B C22B -179.8(7) . . . . ?
C20B C21B C22B C23B 1.3(11) . . . . ?
C21B C22B C23B C24B -1.1(11) . . . . ?
C22B C23B C24B N9B 0.2(12) . . . . ?
C23B C24B N9B C20B 0.5(12) . . . . ?
C23B C24B N9B Tb1B 179.7(6) . . . . ?
C21B C20B N9B C24B -0.3(12) . . . . ?
C19B C20B N9B C24B 178.9(8) . . . . ?
C21B C20B N9B Tb1B -179.5(6) . . . . ?
C19B C20B N9B Tb1B -0.3(10) . . . . ?
O2 C25 O1 Tb1 -4.6(5) . . . . ?
C26 C25 O1 Tb1 177.1(2) . . . . ?
O2 C25 O1 Tb1B -6.3(6) . . . . ?
C26 C25 O1 Tb1B 175.4(3) . . . . ?

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
O3 H3A O5 0.86(2) 1.99(4) 2.72(2) 143(4) .
O3 H3B O2 0.85(2) 1.99(4) 2.71(2) 142(3) .

_refine_diff_density_max         1.335
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.112


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_11mz025_0m
_database_code_depnum_ccdc_archive 'CCDC 1518615'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H21 B F10 N9 O5 Tb, C2 H3 N'
_chemical_formula_sum            'C40 H24 B F10 N10 O5 Tb'
_chemical_formula_weight         1084.42

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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                   41.836(5)
_cell_length_b                   10.1087(13)
_cell_length_c                   19.224(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.616(2)
_cell_angle_gamma                90
_cell_volume                     8126.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6460
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.93

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             4272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.846
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29765
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.948
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10010
_reflns_number_gt                8374
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
An acetonitrile solvate molecule was refined as disordered. Uij 
components of disordered atoms were restrained to be similar for atoms 
closer to each other than 1.7 Angstroms. The occupancy ratio refined to 
0.711(14) to 0.289(14). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+112.1073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10010
_refine_ls_number_parameters     640
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.004
_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
B1 B 0.61587(17) 0.2290(7) 0.6436(3) 0.0230(14) Uani 1 1 d . . . . .
H1A H 0.6094 0.1345 0.6497 0.028 Uiso 1 1 calc R U . . .
C1 C 0.56796(17) 0.2912(7) 0.7202(3) 0.0302(14) Uani 1 1 d . . . . .
H1 H 0.5598 0.2045 0.7268 0.036 Uiso 1 1 calc R U . . .
C2 C 0.55526(15) 0.4048(7) 0.7466(3) 0.0290(13) Uani 1 1 d . . . . .
H2 H 0.5368 0.4133 0.7740 0.035 Uiso 1 1 calc R U . . .
C3 C 0.57533(15) 0.5054(6) 0.7244(3) 0.0235(12) Uani 1 1 d . . . . .
C4 C 0.57549(16) 0.6480(6) 0.7371(3) 0.0256(13) Uani 1 1 d . . . . .
C5 C 0.55293(17) 0.7054(7) 0.7792(3) 0.0326(15) Uani 1 1 d . . . . .
H5 H 0.5366 0.6532 0.7989 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5546(2) 0.8395(7) 0.7920(3) 0.0393(18) Uani 1 1 d . . . . .
H6 H 0.5391 0.8816 0.8197 0.047 Uiso 1 1 calc R U . . .
C7 C 0.57933(19) 0.9122(7) 0.7635(3) 0.0375(16) Uani 1 1 d . . . . .
H7 H 0.5815 1.0042 0.7726 0.045 Uiso 1 1 calc R U . . .
C8 C 0.60064(17) 0.8467(6) 0.7215(3) 0.0284(14) Uani 1 1 d . . . . .
H8 H 0.6173 0.8967 0.7017 0.034 Uiso 1 1 calc R U . . .
C9 C 0.60678(14) 0.1973(6) 0.5092(3) 0.0218(12) Uani 1 1 d . . . . .
H9 H 0.5997 0.1081 0.5091 0.026 Uiso 1 1 calc R U . . .
C10 C 0.61110(15) 0.2742(6) 0.4510(3) 0.0239(12) Uani 1 1 d . . . . .
H10 H 0.6074 0.2504 0.4037 0.029 Uiso 1 1 calc R U . . .
C11 C 0.62207(13) 0.3949(5) 0.4775(3) 0.0192(11) Uani 1 1 d . . . . .
C12 C 0.63379(14) 0.5129(6) 0.4426(3) 0.0203(11) Uani 1 1 d . . . . .
C13 C 0.63123(15) 0.5267(6) 0.3705(3) 0.0246(12) Uani 1 1 d . . . . .
H13 H 0.6215 0.4594 0.3427 0.029 Uiso 1 1 calc R U . . .
C14 C 0.64298(16) 0.6394(7) 0.3403(3) 0.0302(14) Uani 1 1 d . . . . .
H14 H 0.6418 0.6502 0.2912 0.036 Uiso 1 1 calc R U . . .
C15 C 0.65651(16) 0.7362(7) 0.3818(3) 0.0295(14) Uani 1 1 d . . . . .
H15 H 0.6644 0.8154 0.3619 0.035 Uiso 1 1 calc R U . . .
C16 C 0.65846(16) 0.7161(6) 0.4533(3) 0.0264(13) Uani 1 1 d . . . . .
H16 H 0.6679 0.7831 0.4818 0.032 Uiso 1 1 calc R U . . .
C17 C 0.67360(16) 0.1658(6) 0.6918(3) 0.0279(14) Uani 1 1 d . . . . .
H17 H 0.6701 0.0756 0.7032 0.033 Uiso 1 1 calc R U . . .
C18 C 0.70244(17) 0.2298(7) 0.6955(3) 0.0305(14) Uani 1 1 d . . . . .
H18 H 0.7226 0.1943 0.7098 0.037 Uiso 1 1 calc R U . . .
C19 C 0.69566(15) 0.3587(6) 0.6737(3) 0.0231(12) Uani 1 1 d . . . . .
C20 C 0.71666(15) 0.4710(6) 0.6577(3) 0.0259(13) Uani 1 1 d . . . . .
C21 C 0.74864(15) 0.4709(7) 0.6767(3) 0.0309(14) Uani 1 1 d . . . . .
H21 H 0.7574 0.4007 0.7039 0.037 Uiso 1 1 calc R U . . .
C22 C 0.76771(16) 0.5733(8) 0.6560(4) 0.0376(16) Uani 1 1 d . . . . .
H22 H 0.7899 0.5743 0.6682 0.045 Uiso 1 1 calc R U . . .
C23 C 0.75413(18) 0.6747(7) 0.6172(4) 0.0377(17) Uani 1 1 d . . . . .
H23 H 0.7668 0.7467 0.6023 0.045 Uiso 1 1 calc R U . . .
C24 C 0.72168(16) 0.6700(7) 0.6004(3) 0.0313(14) Uani 1 1 d . . . . .
H24 H 0.7124 0.7404 0.5740 0.038 Uiso 1 1 calc R U . . .
C25 C 0.67662(15) 0.7345(6) 0.7587(3) 0.0245(12) Uani 1 1 d . . . . .
C26 C 0.68690(14) 0.7263(6) 0.8347(3) 0.0222(12) Uani 1 1 d . . . . .
C27 C 0.70541(16) 0.6224(6) 0.8614(3) 0.0269(13) Uani 1 1 d . . . . .
C28 C 0.71640(16) 0.6203(7) 0.9298(3) 0.0309(14) Uani 1 1 d . . . . .
C29 C 0.70827(16) 0.7236(7) 0.9730(3) 0.0324(16) Uani 1 1 d . . . . .
C30 C 0.68954(16) 0.8244(7) 0.9494(3) 0.0313(15) Uani 1 1 d . . . . .
C31 C 0.67916(16) 0.8262(6) 0.8808(3) 0.0276(13) Uani 1 1 d . . . . .
C32 C 0.58674(16) 0.7890(6) 0.5407(3) 0.0251(13) Uani 1 1 d . . . . .
C33 C 0.55413(16) 0.8047(6) 0.5039(3) 0.0261(13) Uani 1 1 d . . . . .
C34 C 0.55142(16) 0.8223(6) 0.4324(3) 0.0275(13) Uani 1 1 d . . . . .
C35 C 0.52199(17) 0.8436(6) 0.3995(3) 0.0282(14) Uani 1 1 d . . . . .
C36 C 0.49515(16) 0.8514(7) 0.4375(3) 0.0305(14) Uani 1 1 d . . . . .
C37 C 0.49711(17) 0.8341(7) 0.5089(3) 0.0317(14) Uani 1 1 d . . . . .
C38 C 0.52635(17) 0.8106(7) 0.5409(3) 0.0298(14) Uani 1 1 d . . . . .
C55 C 0.5436(4) 0.439(2) 0.5467(10) 0.034(3) Uani 0.711(14) 1 d D U P A 1
H55A H 0.5377 0.4012 0.5010 0.051 Uiso 0.711(14) 1 calc R U P A 1
H55B H 0.5560 0.3735 0.5738 0.051 Uiso 0.711(14) 1 calc R U P A 1
H55C H 0.5565 0.5185 0.5405 0.051 Uiso 0.711(14) 1 calc R U P A 1
C56 C 0.5155(3) 0.4712(11) 0.5823(6) 0.046(3) Uani 0.711(14) 1 d D U P A 1
N10 N 0.4912(3) 0.4953(11) 0.6096(6) 0.049(3) Uani 0.711(14) 1 d D U P A 1
C55B C 0.5476(13) 0.453(6) 0.536(2) 0.041(6) Uani 0.289(14) 1 d D U P A 2
H55D H 0.5676 0.4032 0.5339 0.062 Uiso 0.289(14) 1 calc R U P A 2
H55E H 0.5318 0.4018 0.5612 0.062 Uiso 0.289(14) 1 calc R U P A 2
H55F H 0.5516 0.5373 0.5603 0.062 Uiso 0.289(14) 1 calc R U P A 2
C56B C 0.5359(7) 0.479(3) 0.4684(15) 0.050(6) Uani 0.289(14) 1 d D U P A 2
N10B N 0.5273(9) 0.494(3) 0.4093(13) 0.060(7) Uani 0.289(14) 1 d D U P A 2
F1 F 0.71451(10) 0.5243(4) 0.81969(19) 0.0368(9) Uani 1 1 d . . . . .
F2 F 0.73500(11) 0.5222(5) 0.9535(2) 0.0462(11) Uani 1 1 d . . . . .
F3 F 0.71981(11) 0.7232(5) 1.03915(18) 0.0476(12) Uani 1 1 d . . . . .
F4 F 0.68162(11) 0.9253(5) 0.9921(2) 0.0475(11) Uani 1 1 d . . . . .
F5 F 0.66024(10) 0.9263(4) 0.8597(2) 0.0354(9) Uani 1 1 d . . . . .
F6 F 0.57757(10) 0.8181(5) 0.3941(2) 0.0413(10) Uani 1 1 d . . . . .
F7 F 0.52027(10) 0.8597(5) 0.32991(19) 0.0420(10) Uani 1 1 d . . . . .
F8 F 0.46648(10) 0.8753(4) 0.4062(2) 0.0419(10) Uani 1 1 d . . . . .
F9 F 0.47018(11) 0.8432(5) 0.5460(2) 0.0473(11) Uani 1 1 d . . . . .
F10 F 0.52754(10) 0.7984(4) 0.61078(18) 0.0412(10) Uani 1 1 d . . . . .
N1 N 0.59397(13) 0.3218(5) 0.6834(2) 0.0231(11) Uani 1 1 d . . . . .
N2 N 0.59863(12) 0.4536(5) 0.6854(2) 0.0219(10) Uani 1 1 d . . . . .
N3 N 0.59909(12) 0.7175(5) 0.7073(2) 0.0250(11) Uani 1 1 d . . . . .
N4 N 0.61431(12) 0.2692(5) 0.5658(2) 0.0202(10) Uani 1 1 d . . . . .
N5 N 0.62371(12) 0.3930(5) 0.5468(2) 0.0198(10) Uani 1 1 d . . . . .
N6 N 0.64761(12) 0.6065(5) 0.4838(2) 0.0228(10) Uani 1 1 d . . . . .
N7 N 0.65099(12) 0.2518(5) 0.6693(2) 0.0215(10) Uani 1 1 d . . . . .
N8 N 0.66450(12) 0.3724(5) 0.6584(2) 0.0220(10) Uani 1 1 d . . . . .
N9 N 0.70269(12) 0.5688(5) 0.6201(2) 0.0231(10) Uani 1 1 d . . . . .
O1 O 0.66316(10) 0.6337(4) 0.73314(19) 0.0225(9) Uani 1 1 d . . . . .
O2 O 0.68232(12) 0.8416(4) 0.7290(2) 0.0312(10) Uani 1 1 d . . . . .
O3 O 0.65655(11) 0.8024(4) 0.6049(2) 0.0256(9) Uani 1 1 d D . . . .
H3A H 0.6404(11) 0.845(7) 0.592(4) 0.038 Uiso 1 1 d D U . . .
H3B H 0.6662(16) 0.816(7) 0.643(2) 0.038 Uiso 1 1 d D U . . .
O4 O 0.59332(10) 0.6732(4) 0.5620(2) 0.0248(9) Uani 1 1 d . . . . .
O5 O 0.60333(12) 0.8895(4) 0.5462(2) 0.0353(11) Uani 1 1 d . . . . .
Tb1 Tb 0.63925(2) 0.58396(3) 0.62210(2) 0.01817(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.532(8) . ?
B1 N4 1.549(7) . ?
B1 N7 1.554(8) . ?
B1 H1A 1.0000 . ?
C1 N1 1.351(8) . ?
C1 C2 1.369(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(9) . ?
C2 H2 0.9500 . ?
C3 N2 1.352(8) . ?
C3 C4 1.461(8) . ?
C4 N3 1.353(8) . ?
C4 C5 1.388(9) . ?
C5 C6 1.379(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(9) . ?
C7 H7 0.9500 . ?
C8 N3 1.335(8) . ?
C8 H8 0.9500 . ?
C9 N4 1.339(7) . ?
C9 C10 1.377(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(8) . ?
C10 H10 0.9500 . ?
C11 N5 1.333(7) . ?
C11 C12 1.459(8) . ?
C12 N6 1.353(7) . ?
C12 C13 1.393(7) . ?
C13 C14 1.377(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 N6 1.339(7) . ?
C16 H16 0.9500 . ?
C17 N7 1.347(8) . ?
C17 C18 1.369(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(9) . ?
C18 H18 0.9500 . ?
C19 N8 1.335(8) . ?
C19 C20 1.473(9) . ?
C20 N9 1.348(8) . ?
C20 C21 1.377(9) . ?
C21 C22 1.372(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(10) . ?
C23 H23 0.9500 . ?
C24 N9 1.356(8) . ?
C24 H24 0.9500 . ?
C25 O2 1.250(7) . ?
C25 O1 1.257(7) . ?
C25 C26 1.515(8) . ?
C26 C31 1.387(8) . ?
C26 C27 1.395(9) . ?
C27 F1 1.337(7) . ?
C27 C28 1.380(8) . ?
C28 F2 1.333(8) . ?
C28 C29 1.382(10) . ?
C29 F3 1.347(7) . ?
C29 C30 1.356(10) . ?
C30 F4 1.355(8) . ?
C30 C31 1.378(8) . ?
C31 F5 1.341(7) . ?
C32 O5 1.233(8) . ?
C32 O4 1.268(7) . ?
C32 C33 1.527(9) . ?
C33 C38 1.380(9) . ?
C33 C34 1.388(8) . ?
C34 F6 1.336(7) . ?
C34 C35 1.385(9) . ?
C35 F7 1.348(7) . ?
C35 C36 1.358(9) . ?
C36 F8 1.348(7) . ?
C36 C37 1.385(9) . ?
C37 F9 1.354(8) . ?
C37 C38 1.374(9) . ?
C38 F10 1.349(7) . ?
C55 C56 1.41(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N10 1.185(13) . ?
C55B C56B 1.40(3) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B N10B 1.19(2) . ?
N1 N2 1.347(7) . ?
N2 Tb1 2.495(5) . ?
N3 Tb1 2.736(5) . ?
N4 N5 1.365(6) . ?
N5 Tb1 2.488(5) . ?
N6 Tb1 2.702(5) . ?
N7 N8 1.363(7) . ?
N8 Tb1 2.477(5) . ?
N9 Tb1 2.660(5) . ?
O1 Tb1 2.385(4) . ?
O3 Tb1 2.350(4) . ?
O3 H3A 0.83(2) . ?
O3 H3B 0.84(2) . ?
O4 Tb1 2.391(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 B1 N4 108.1(5) . . ?
N1 B1 N7 108.9(5) . . ?
N4 B1 N7 106.4(5) . . ?
N1 B1 H1A 111.1 . . ?
N4 B1 H1A 111.1 . . ?
N7 B1 H1A 111.1 . . ?
N1 C1 C2 109.1(6) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 104.8(6) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 109.7(5) . . ?
N2 C3 C4 118.3(5) . . ?
C2 C3 C4 132.0(6) . . ?
N3 C4 C5 123.1(6) . . ?
N3 C4 C3 116.2(6) . . ?
C5 C4 C3 120.6(6) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 118.8(6) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N3 C8 C7 123.9(6) . . ?
N3 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N4 C9 C10 108.7(5) . . ?
N4 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
C9 C10 C11 104.3(5) . . ?
C9 C10 H10 127.8 . . ?
C11 C10 H10 127.8 . . ?
N5 C11 C10 111.0(5) . . ?
N5 C11 C12 117.6(5) . . ?
C10 C11 C12 131.2(5) . . ?
N6 C12 C13 122.1(5) . . ?
N6 C12 C11 116.5(5) . . ?
C13 C12 C11 121.4(5) . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N6 C16 C15 122.8(6) . . ?
N6 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N7 C17 C18 108.8(6) . . ?
N7 C17 H17 125.6 . . ?
C18 C17 H17 125.6 . . ?
C17 C18 C19 104.7(6) . . ?
C17 C18 H18 127.6 . . ?
C19 C18 H18 127.6 . . ?
N8 C19 C18 110.6(6) . . ?
N8 C19 C20 117.3(5) . . ?
C18 C19 C20 131.7(6) . . ?
N9 C20 C21 123.1(6) . . ?
N9 C20 C19 115.2(5) . . ?
C21 C20 C19 121.7(6) . . ?
C22 C21 C20 119.4(7) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C22 C23 C24 119.0(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N9 C24 C23 122.6(7) . . ?
N9 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
O2 C25 O1 127.8(5) . . ?
O2 C25 C26 115.8(5) . . ?
O1 C25 C26 116.4(5) . . ?
C31 C26 C27 116.8(5) . . ?
C31 C26 C25 120.8(6) . . ?
C27 C26 C25 122.4(5) . . ?
F1 C27 C28 117.9(6) . . ?
F1 C27 C26 120.1(5) . . ?
C28 C27 C26 121.9(6) . . ?
F2 C28 C27 120.8(6) . . ?
F2 C28 C29 120.5(6) . . ?
C27 C28 C29 118.7(6) . . ?
F3 C29 C30 120.4(6) . . ?
F3 C29 C28 118.5(7) . . ?
C30 C29 C28 121.1(6) . . ?
F4 C30 C29 120.8(6) . . ?
F4 C30 C31 119.6(7) . . ?
C29 C30 C31 119.5(6) . . ?
F5 C31 C30 117.9(6) . . ?
F5 C31 C26 120.2(5) . . ?
C30 C31 C26 122.0(6) . . ?
O5 C32 O4 128.1(6) . . ?
O5 C32 C33 116.6(5) . . ?
O4 C32 C33 115.4(6) . . ?
C38 C33 C34 117.2(6) . . ?
C38 C33 C32 121.3(5) . . ?
C34 C33 C32 121.3(6) . . ?
F6 C34 C35 119.0(5) . . ?
F6 C34 C33 119.7(6) . . ?
C35 C34 C33 121.2(6) . . ?
F7 C35 C36 120.3(6) . . ?
F7 C35 C34 119.6(6) . . ?
C36 C35 C34 120.1(6) . . ?
F8 C36 C35 120.7(6) . . ?
F8 C36 C37 119.4(6) . . ?
C35 C36 C37 119.9(6) . . ?
F9 C37 C38 121.3(6) . . ?
F9 C37 C36 119.1(6) . . ?
C38 C37 C36 119.5(6) . . ?
F10 C38 C37 117.9(6) . . ?
F10 C38 C33 120.0(6) . . ?
C37 C38 C33 122.0(6) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C56 C55 176.8(15) . . ?
C56B C55B H55D 109.5 . . ?
C56B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C56B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
N10B C56B C55B 176(4) . . ?
N2 N1 C1 109.3(5) . . ?
N2 N1 B1 122.2(5) . . ?
C1 N1 B1 128.5(5) . . ?
N1 N2 C3 107.1(5) . . ?
N1 N2 Tb1 127.4(4) . . ?
C3 N2 Tb1 125.3(4) . . ?
C8 N3 C4 117.0(6) . . ?
C8 N3 Tb1 125.3(4) . . ?
C4 N3 Tb1 117.7(4) . . ?
C9 N4 N5 110.0(4) . . ?
C9 N4 B1 130.1(5) . . ?
N5 N4 B1 119.7(4) . . ?
C11 N5 N4 105.9(4) . . ?
C11 N5 Tb1 125.2(4) . . ?
N4 N5 Tb1 128.9(3) . . ?
C16 N6 C12 117.9(5) . . ?
C16 N6 Tb1 123.7(4) . . ?
C12 N6 Tb1 116.9(4) . . ?
C17 N7 N8 109.6(5) . . ?
C17 N7 B1 130.9(5) . . ?
N8 N7 B1 118.4(5) . . ?
C19 N8 N7 106.2(5) . . ?
C19 N8 Tb1 123.9(4) . . ?
N7 N8 Tb1 129.8(4) . . ?
C20 N9 C24 117.0(5) . . ?
C20 N9 Tb1 116.9(4) . . ?
C24 N9 Tb1 123.6(4) . . ?
C25 O1 Tb1 133.8(4) . . ?
Tb1 O3 H3A 106(5) . . ?
Tb1 O3 H3B 100(5) . . ?
H3A O3 H3B 122(7) . . ?
C32 O4 Tb1 131.9(4) . . ?
O3 Tb1 O1 78.75(14) . . ?
O3 Tb1 O4 79.86(15) . . ?
O1 Tb1 O4 131.60(14) . . ?
O3 Tb1 N8 136.09(16) . . ?
O1 Tb1 N8 76.43(14) . . ?
O4 Tb1 N8 142.41(15) . . ?
O3 Tb1 N5 136.33(14) . . ?
O1 Tb1 N5 141.30(14) . . ?
O4 Tb1 N5 79.52(15) . . ?
N8 Tb1 N5 66.20(15) . . ?
O3 Tb1 N2 141.42(16) . . ?
O1 Tb1 N2 87.07(15) . . ?
O4 Tb1 N2 83.43(15) . . ?
N8 Tb1 N2 72.40(16) . . ?
N5 Tb1 N2 72.78(15) . . ?
O3 Tb1 N9 74.97(16) . . ?
O1 Tb1 N9 68.38(14) . . ?
O4 Tb1 N9 143.48(15) . . ?
N8 Tb1 N9 62.39(16) . . ?
N5 Tb1 N9 101.04(15) . . ?
N2 Tb1 N9 132.10(16) . . ?
O3 Tb1 N6 74.52(15) . . ?
O1 Tb1 N6 143.18(15) . . ?
O4 Tb1 N6 67.48(14) . . ?
N8 Tb1 N6 106.50(15) . . ?
N5 Tb1 N6 62.07(15) . . ?
N2 Tb1 N6 129.33(15) . . ?
N9 Tb1 N6 80.44(15) . . ?
O3 Tb1 N3 79.48(16) . . ?
O1 Tb1 N3 67.00(14) . . ?
O4 Tb1 N3 66.68(14) . . ?
N8 Tb1 N3 121.46(15) . . ?
N5 Tb1 N3 125.20(16) . . ?
N2 Tb1 N3 61.97(16) . . ?
N9 Tb1 N3 131.83(15) . . ?
N6 Tb1 N3 130.26(15) . . ?

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
N1 C1 C2 C3 -0.8(7) . . . . ?
C1 C2 C3 N2 1.1(7) . . . . ?
C1 C2 C3 C4 -177.5(6) . . . . ?
N2 C3 C4 N3 1.0(8) . . . . ?
C2 C3 C4 N3 179.5(6) . . . . ?
N2 C3 C4 C5 -177.2(6) . . . . ?
C2 C3 C4 C5 1.3(11) . . . . ?
N3 C4 C5 C6 -0.5(10) . . . . ?
C3 C4 C5 C6 177.7(6) . . . . ?
C4 C5 C6 C7 -1.5(11) . . . . ?
C5 C6 C7 C8 2.1(10) . . . . ?
C6 C7 C8 N3 -0.7(10) . . . . ?
N4 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 N5 -1.2(7) . . . . ?
C9 C10 C11 C12 173.4(6) . . . . ?
N5 C11 C12 N6 4.8(8) . . . . ?
C10 C11 C12 N6 -169.5(6) . . . . ?
N5 C11 C12 C13 -176.1(5) . . . . ?
C10 C11 C12 C13 9.6(10) . . . . ?
N6 C12 C13 C14 -0.3(9) . . . . ?
C11 C12 C13 C14 -179.3(6) . . . . ?
C12 C13 C14 C15 -0.9(10) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C14 C15 C16 N6 -0.2(11) . . . . ?
N7 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 N8 0.7(7) . . . . ?
C17 C18 C19 C20 -171.3(6) . . . . ?
N8 C19 C20 N9 -9.0(7) . . . . ?
C18 C19 C20 N9 162.5(6) . . . . ?
N8 C19 C20 C21 174.5(5) . . . . ?
C18 C19 C20 C21 -14.0(10) . . . . ?
N9 C20 C21 C22 -1.2(9) . . . . ?
C19 C20 C21 C22 175.1(6) . . . . ?
C20 C21 C22 C23 0.8(10) . . . . ?
C21 C22 C23 C24 0.0(10) . . . . ?
C22 C23 C24 N9 -0.5(10) . . . . ?
O2 C25 C26 C31 48.7(8) . . . . ?
O1 C25 C26 C31 -130.7(6) . . . . ?
O2 C25 C26 C27 -128.8(6) . . . . ?
O1 C25 C26 C27 51.8(8) . . . . ?
C31 C26 C27 F1 -178.3(6) . . . . ?
C25 C26 C27 F1 -0.6(9) . . . . ?
C31 C26 C27 C28 -1.9(9) . . . . ?
C25 C26 C27 C28 175.7(6) . . . . ?
F1 C27 C28 F2 -1.2(10) . . . . ?
C26 C27 C28 F2 -177.6(6) . . . . ?
F1 C27 C28 C29 177.5(6) . . . . ?
C26 C27 C28 C29 1.1(10) . . . . ?
F2 C28 C29 F3 0.6(10) . . . . ?
C27 C28 C29 F3 -178.1(6) . . . . ?
F2 C28 C29 C30 179.5(6) . . . . ?
C27 C28 C29 C30 0.9(10) . . . . ?
F3 C29 C30 F4 -1.2(10) . . . . ?
C28 C29 C30 F4 179.9(6) . . . . ?
F3 C29 C30 C31 177.1(6) . . . . ?
C28 C29 C30 C31 -1.8(10) . . . . ?
F4 C30 C31 F5 -2.8(9) . . . . ?
C29 C30 C31 F5 178.9(6) . . . . ?
F4 C30 C31 C26 179.2(6) . . . . ?
C29 C30 C31 C26 0.9(10) . . . . ?
C27 C26 C31 F5 -177.0(5) . . . . ?
C25 C26 C31 F5 5.3(9) . . . . ?
C27 C26 C31 C30 0.9(9) . . . . ?
C25 C26 C31 C30 -176.7(6) . . . . ?
O5 C32 C33 C38 -102.7(7) . . . . ?
O4 C32 C33 C38 77.2(8) . . . . ?
O5 C32 C33 C34 73.0(8) . . . . ?
O4 C32 C33 C34 -107.0(7) . . . . ?
C38 C33 C34 F6 179.7(6) . . . . ?
C32 C33 C34 F6 3.8(9) . . . . ?
C38 C33 C34 C35 -0.6(10) . . . . ?
C32 C33 C34 C35 -176.5(6) . . . . ?
F6 C34 C35 F7 0.0(9) . . . . ?
C33 C34 C35 F7 -179.7(6) . . . . ?
F6 C34 C35 C36 -178.4(6) . . . . ?
C33 C34 C35 C36 1.9(10) . . . . ?
F7 C35 C36 F8 0.0(10) . . . . ?
C34 C35 C36 F8 178.4(6) . . . . ?
F7 C35 C36 C37 179.7(6) . . . . ?
C34 C35 C36 C37 -2.0(10) . . . . ?
F8 C36 C37 F9 -0.8(10) . . . . ?
C35 C36 C37 F9 179.5(6) . . . . ?
F8 C36 C37 C38 -179.6(6) . . . . ?
C35 C36 C37 C38 0.8(10) . . . . ?
F9 C37 C38 F10 -0.8(10) . . . . ?
C36 C37 C38 F10 177.9(6) . . . . ?
F9 C37 C38 C33 -178.2(6) . . . . ?
C36 C37 C38 C33 0.5(11) . . . . ?
C34 C33 C38 F10 -177.9(6) . . . . ?
C32 C33 C38 F10 -2.0(9) . . . . ?
C34 C33 C38 C37 -0.6(10) . . . . ?
C32 C33 C38 C37 175.3(6) . . . . ?
C2 C1 N1 N2 0.3(7) . . . . ?
C2 C1 N1 B1 -179.2(6) . . . . ?
N4 B1 N1 N2 -60.5(7) . . . . ?
N7 B1 N1 N2 54.6(7) . . . . ?
N4 B1 N1 C1 118.9(6) . . . . ?
N7 B1 N1 C1 -125.9(6) . . . . ?
C1 N1 N2 C3 0.4(6) . . . . ?
B1 N1 N2 C3 180.0(5) . . . . ?
C1 N1 N2 Tb1 -174.8(4) . . . . ?
B1 N1 N2 Tb1 4.7(7) . . . . ?
C2 C3 N2 N1 -0.9(6) . . . . ?
C4 C3 N2 N1 177.9(5) . . . . ?
C2 C3 N2 Tb1 174.4(4) . . . . ?
C4 C3 N2 Tb1 -6.7(7) . . . . ?
C7 C8 N3 C4 -1.2(9) . . . . ?
C7 C8 N3 Tb1 178.2(5) . . . . ?
C5 C4 N3 C8 1.8(9) . . . . ?
C3 C4 N3 C8 -176.4(5) . . . . ?
C5 C4 N3 Tb1 -177.6(5) . . . . ?
C3 C4 N3 Tb1 4.2(7) . . . . ?
C10 C9 N4 N5 -0.2(7) . . . . ?
C10 C9 N4 B1 -175.5(6) . . . . ?
N1 B1 N4 C9 -124.1(6) . . . . ?
N7 B1 N4 C9 119.0(6) . . . . ?
N1 B1 N4 N5 60.9(7) . . . . ?
N7 B1 N4 N5 -55.9(7) . . . . ?
C10 C11 N5 N4 1.1(6) . . . . ?
C12 C11 N5 N4 -174.4(5) . . . . ?
C10 C11 N5 Tb1 -177.0(4) . . . . ?
C12 C11 N5 Tb1 7.5(7) . . . . ?
C9 N4 N5 C11 -0.6(6) . . . . ?
B1 N4 N5 C11 175.3(5) . . . . ?
C9 N4 N5 Tb1 177.5(4) . . . . ?
B1 N4 N5 Tb1 -6.6(7) . . . . ?
C15 C16 N6 C12 -1.0(10) . . . . ?
C15 C16 N6 Tb1 -166.4(5) . . . . ?
C13 C12 N6 C16 1.2(9) . . . . ?
C11 C12 N6 C16 -179.7(5) . . . . ?
C13 C12 N6 Tb1 167.7(5) . . . . ?
C11 C12 N6 Tb1 -13.2(7) . . . . ?
C18 C17 N7 N8 -0.3(6) . . . . ?
C18 C17 N7 B1 168.1(5) . . . . ?
N1 B1 N7 C17 128.8(6) . . . . ?
N4 B1 N7 C17 -114.8(6) . . . . ?
N1 B1 N7 N8 -63.7(6) . . . . ?
N4 B1 N7 N8 52.7(6) . . . . ?
C18 C19 N8 N7 -0.8(6) . . . . ?
C20 C19 N8 N7 172.4(5) . . . . ?
C18 C19 N8 Tb1 177.2(4) . . . . ?
C20 C19 N8 Tb1 -9.6(7) . . . . ?
C17 N7 N8 C19 0.7(6) . . . . ?
B1 N7 N8 C19 -169.3(5) . . . . ?
C17 N7 N8 Tb1 -177.2(4) . . . . ?
B1 N7 N8 Tb1 12.8(7) . . . . ?
C21 C20 N9 C24 0.6(8) . . . . ?
C19 C20 N9 C24 -175.8(5) . . . . ?
C21 C20 N9 Tb1 -162.2(5) . . . . ?
C19 C20 N9 Tb1 21.3(6) . . . . ?
C23 C24 N9 C20 0.2(9) . . . . ?
C23 C24 N9 Tb1 161.8(5) . . . . ?
O2 C25 O1 Tb1 -2.9(11) . . . . ?
C26 C25 O1 Tb1 176.3(4) . . . . ?
O5 C32 O4 Tb1 -0.1(10) . . . . ?
C33 C32 O4 Tb1 180.0(4) . . . . ?

_refine_diff_density_max         3.131
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.153


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_11mz074_0m
_database_code_depnum_ccdc_archive 'CCDC 1518612'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H51 B N9 O5 Tb'
_chemical_formula_sum            'C46 H51 B N9 O5 Tb'
_chemical_formula_weight         979.68

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   20.200(3)
_cell_length_b                   20.330(3)
_cell_length_c                   10.5545(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4334.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7255
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25328
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         31.127
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6698
_reflns_number_gt                5885
_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       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_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)+(0.0258P)²+2.0074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6698
_refine_ls_number_parameters     304
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0577
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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
B1 B 1.10715(15) 0.7500 0.6945(3) 0.0180(6) Uani 1 2 d S T P . .
H1A H 1.1542 0.7500 0.6652 0.022 Uiso 1 2 calc R U P . .
C1 C 1.13614(9) 0.85391(10) 0.83121(19) 0.0207(4) Uani 1 1 d . . . . .
H1 H 1.1814 0.8591 0.8089 0.025 Uiso 1 1 calc R U . . .
C2 C 1.10272(10) 0.88911(10) 0.9229(2) 0.0250(4) Uani 1 1 d . . . . .
H2 H 1.1197 0.9232 0.9751 0.030 Uiso 1 1 calc R U . . .
C3 C 1.03796(9) 0.86338(9) 0.92197(18) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.98108(9) 0.87620(10) 1.00390(19) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.97945(11) 0.92937(11) 1.0860(2) 0.0309(5) Uani 1 1 d . . . . .
H5 H 1.0156 0.9592 1.0890 0.037 Uiso 1 1 calc R U . . .
C6 C 0.92518(11) 0.93887(13) 1.1634(2) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.9235 0.9751 1.2202 0.044 Uiso 1 1 calc R U . . .
C7 C 0.87375(11) 0.89480(13) 1.1566(2) 0.0339(5) Uani 1 1 d . . . . .
H7 H 0.8360 0.8996 1.2095 0.041 Uiso 1 1 calc R U . . .
C8 C 0.87787(10) 0.84315(11) 1.07131(19) 0.0256(4) Uani 1 1 d . . . . .
H8 H 0.8416 0.8135 1.0658 0.031 Uiso 1 1 calc R U . . .
C9 C 1.07431(14) 0.7500 0.4555(3) 0.0218(6) Uani 1 2 d S T P . .
H9 H 1.1176 0.7500 0.4205 0.026 Uiso 1 2 calc R U P . .
C10 C 1.01641(15) 0.7500 0.3875(3) 0.0239(6) Uani 1 2 d S T P . .
H10 H 1.0113 0.7500 0.2980 0.029 Uiso 1 2 calc R U P . .
C11 C 0.96645(14) 0.7500 0.4796(3) 0.0199(5) Uani 1 2 d S T P . .
C12 C 0.89405(14) 0.7500 0.4665(3) 0.0209(5) Uani 1 2 d S T P . .
C13 C 0.86421(17) 0.7500 0.3474(3) 0.0385(8) Uani 1 2 d S T P . .
H13 H 0.8906 0.7500 0.2728 0.046 Uiso 1 2 calc R U P . .
C14 C 0.79593(18) 0.7500 0.3388(3) 0.0477(10) Uani 1 2 d S T P . .
H14 H 0.7750 0.7500 0.2582 0.057 Uiso 1 2 calc R U P . .
C15 C 0.75852(17) 0.7500 0.4477(3) 0.0341(7) Uani 1 2 d S T P . .
H15 H 0.7115 0.7500 0.4446 0.041 Uiso 1 2 calc R U P . .
C16 C 0.79220(14) 0.7500 0.5626(3) 0.0217(5) Uani 1 2 d S T P . .
H16 H 0.7666 0.7500 0.6381 0.026 Uiso 1 2 calc R U P . .
C17 C 0.84179(9) 0.61551(9) 0.72824(17) 0.0167(3) Uani 1 1 d . . . . .
C18 C 0.84554(9) 0.54884(9) 0.66165(18) 0.0165(3) Uani 1 1 d . . . . .
C19 C 0.89639(10) 0.55042(10) 0.55288(19) 0.0220(4) Uani 1 1 d . . . . .
H19A H 0.8820 0.5823 0.4876 0.026 Uiso 1 1 calc R U . . .
H19B H 0.9399 0.5648 0.5859 0.026 Uiso 1 1 calc R U . . .
C20 C 0.90298(11) 0.48181(11) 0.4933(2) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.9359 0.4833 0.4226 0.032 Uiso 1 1 calc R U . . .
C21 C 0.92606(10) 0.43322(10) 0.5938(2) 0.0297(5) Uani 1 1 d . . . . .
H21A H 0.9696 0.4472 0.6274 0.036 Uiso 1 1 calc R U . . .
H21B H 0.9313 0.3891 0.5554 0.036 Uiso 1 1 calc R U . . .
C22 C 0.87596(11) 0.42989(10) 0.7014(2) 0.0270(4) Uani 1 1 d . . . . .
H22 H 0.8912 0.3977 0.7668 0.032 Uiso 1 1 calc R U . . .
C23 C 0.86893(10) 0.49875(9) 0.76144(19) 0.0217(4) Uani 1 1 d . . . . .
H23A H 0.8366 0.4970 0.8318 0.026 Uiso 1 1 calc R U . . .
H23B H 0.9121 0.5128 0.7966 0.026 Uiso 1 1 calc R U . . .
C24 C 0.83520(11) 0.46040(12) 0.4419(2) 0.0316(5) Uani 1 1 d . . . . .
H24A H 0.8203 0.4919 0.3762 0.038 Uiso 1 1 calc R U . . .
H24B H 0.8390 0.4164 0.4022 0.038 Uiso 1 1 calc R U . . .
C25 C 0.78444(10) 0.45788(10) 0.5490(2) 0.0274(4) Uani 1 1 d . . . . .
H25 H 0.7406 0.4435 0.5150 0.033 Uiso 1 1 calc R U . . .
C26 C 0.80801(11) 0.40936(11) 0.6505(2) 0.0311(5) Uani 1 1 d . . . . .
H26A H 0.8109 0.3647 0.6137 0.037 Uiso 1 1 calc R U . . .
H26B H 0.7756 0.4082 0.7209 0.037 Uiso 1 1 calc R U . . .
C27 C 0.77805(9) 0.52663(10) 0.60934(19) 0.0216(4) Uani 1 1 d . . . . .
H27A H 0.7624 0.5585 0.5450 0.026 Uiso 1 1 calc R U . . .
H27B H 0.7452 0.5253 0.6788 0.026 Uiso 1 1 calc R U . . .
N1 N 1.09309(8) 0.81065(8) 0.77855(14) 0.0167(3) Uani 1 1 d . . . . .
N2 N 1.03252(7) 0.81655(8) 0.83414(15) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.93058(8) 0.83268(8) 0.99579(15) 0.0191(3) Uani 1 1 d . . . . .
N4 N 1.05959(11) 0.7500 0.5803(2) 0.0179(4) Uani 1 2 d S T P . .
N5 N 0.99297(11) 0.7500 0.5959(2) 0.0189(4) Uani 1 2 d S T P . .
N6 N 0.85804(11) 0.7500 0.5743(2) 0.0194(4) Uani 1 2 d S T P . .
O1 O 0.89647(7) 0.64589(6) 0.74042(13) 0.0190(3) Uani 1 1 d . . . . .
O2 O 0.78728(7) 0.63571(7) 0.76962(13) 0.0211(3) Uani 1 1 d . . . . .
O3 O 0.81759(9) 0.7500 0.87482(17) 0.0165(4) Uani 1 2 d DS T P . .
H3A H 0.8009(11) 0.7167(9) 0.842(2) 0.025 Uiso 1 1 d D U . . .
Tb1 Tb 0.92905(2) 0.7500 0.79783(2) 0.01293(4) Uani 1 2 d S T 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
B1 N4 1.541(4) . ?
B1 N1 1.546(2) . ?
B1 N1 1.546(2) 7_575 ?
B1 H1A 1.0000 . ?
C1 N1 1.356(2) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.409(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.333(2) . ?
C3 C4 1.461(3) . ?
C4 N3 1.353(2) . ?
C4 C5 1.386(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 N3 1.347(2) . ?
C8 H8 0.9500 . ?
C9 N4 1.351(3) . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9500 . ?
C11 N5 1.340(3) . ?
C11 C12 1.469(4) . ?
C12 N6 1.351(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 N6 1.336(4) . ?
C16 H16 0.9500 . ?
C17 O2 1.254(2) . ?
C17 O1 1.272(2) . ?
C17 C18 1.529(3) . ?
C18 C27 1.539(3) . ?
C18 C23 1.539(3) . ?
C18 C19 1.541(3) . ?
C19 C20 1.536(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(3) . ?
C20 C24 1.536(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.523(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.532(3) . ?
C22 C23 1.543(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(3) . ?
C25 C27 1.541(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N1 N2 1.362(2) . ?
N2 Tb1 2.5191(15) . ?
N3 Tb1 2.6818(16) . ?
N4 N5 1.356(3) . ?
N5 Tb1 2.492(2) . ?
N6 Tb1 2.761(2) . ?
O1 Tb1 2.2979(13) . ?
O3 Tb1 2.3935(19) . ?
O3 H3A 0.833(15) . ?
Tb1 O1 2.2978(13) 7_575 ?
Tb1 N2 2.5191(15) 7_575 ?
Tb1 N3 2.6818(16) 7_575 ?

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
N4 B1 N1 109.54(15) . . ?
N4 B1 N1 109.54(15) . 7_575 ?
N1 B1 N1 105.8(2) . 7_575 ?
N4 B1 H1A 110.6 . . ?
N1 B1 H1A 110.6 . . ?
N1 B1 H1A 110.6 7_575 . ?
N1 C1 C2 108.06(17) . . ?
N1 C1 H1 126.0 . . ?
C2 C1 H1 126.0 . . ?
C1 C2 C3 104.90(17) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 H2 127.5 . . ?
N2 C3 C2 110.26(17) . . ?
N2 C3 C4 118.28(16) . . ?
C2 C3 C4 131.30(18) . . ?
N3 C4 C5 122.13(18) . . ?
N3 C4 C3 116.02(17) . . ?
C5 C4 C3 121.85(18) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 118.5(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
N3 C8 C7 123.5(2) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N4 C9 C10 108.8(2) . . ?
N4 C9 H9 125.6 . . ?
C10 C9 H9 125.6 . . ?
C9 C10 C11 104.5(2) . . ?
C9 C10 H10 127.7 . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 110.4(3) . . ?
N5 C11 C12 118.9(2) . . ?
C10 C11 C12 130.7(3) . . ?
N6 C12 C13 121.8(3) . . ?
N6 C12 C11 117.2(2) . . ?
C13 C12 C11 121.0(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 117.4(3) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
N6 C16 C15 124.6(3) . . ?
N6 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
O2 C17 O1 124.64(17) . . ?
O2 C17 C18 119.61(16) . . ?
O1 C17 C18 115.71(16) . . ?
C17 C18 C27 112.41(15) . . ?
C17 C18 C23 106.69(15) . . ?
C27 C18 C23 108.86(15) . . ?
C17 C18 C19 110.92(15) . . ?
C27 C18 C19 109.23(16) . . ?
C23 C18 C19 108.61(15) . . ?
C20 C19 C18 110.11(16) . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C19 109.33(17) . . ?
C21 C20 C24 109.60(18) . . ?
C19 C20 C24 108.95(18) . . ?
C21 C20 H20 109.6 . . ?
C19 C20 H20 109.6 . . ?
C24 C20 H20 109.6 . . ?
C20 C21 C22 110.17(17) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C26 110.23(19) . . ?
C21 C22 C23 109.10(17) . . ?
C26 C22 C23 107.97(17) . . ?
C21 C22 H22 109.8 . . ?
C26 C22 H22 109.8 . . ?
C23 C22 H22 109.8 . . ?
C18 C23 C22 110.34(16) . . ?
C18 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C18 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C20 110.25(18) . . ?
C25 C24 H24A 109.6 . . ?
C20 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C20 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 109.30(18) . . ?
C24 C25 C27 109.36(17) . . ?
C26 C25 C27 108.74(17) . . ?
C24 C25 H25 109.8 . . ?
C26 C25 H25 109.8 . . ?
C27 C25 H25 109.8 . . ?
C25 C26 C22 110.39(17) . . ?
C25 C26 H26A 109.6 . . ?
C22 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C22 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C18 C27 C25 109.88(16) . . ?
C18 C27 H27A 109.7 . . ?
C25 C27 H27A 109.7 . . ?
C18 C27 H27B 109.7 . . ?
C25 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C1 N1 N2 110.02(15) . . ?
C1 N1 B1 129.42(18) . . ?
N2 N1 B1 118.86(16) . . ?
C3 N2 N1 106.75(15) . . ?
C3 N2 Tb1 123.89(12) . . ?
N1 N2 Tb1 129.23(11) . . ?
C8 N3 C4 117.07(17) . . ?
C8 N3 Tb1 123.43(13) . . ?
C4 N3 Tb1 117.90(12) . . ?
C9 N4 N5 109.7(2) . . ?
C9 N4 B1 128.7(2) . . ?
N5 N4 B1 121.6(2) . . ?
C11 N5 N4 106.6(2) . . ?
C11 N5 Tb1 125.22(18) . . ?
N4 N5 Tb1 128.18(16) . . ?
C16 N6 C12 117.3(2) . . ?
C16 N6 Tb1 126.61(18) . . ?
C12 N6 Tb1 116.11(17) . . ?
C17 O1 Tb1 136.26(12) . . ?
Tb1 O3 H3A 103.8(16) . . ?
O1 Tb1 O1 134.18(7) 7_575 . ?
O1 Tb1 O3 79.64(4) 7_575 . ?
O1 Tb1 O3 79.64(4) . . ?
O1 Tb1 N5 85.58(4) 7_575 . ?
O1 Tb1 N5 85.58(4) . . ?
O3 Tb1 N5 141.05(7) . . ?
O1 Tb1 N2 140.57(5) 7_575 7_575 ?
O1 Tb1 N2 77.47(5) . 7_575 ?
O3 Tb1 N2 136.79(4) . 7_575 ?
N5 Tb1 N2 72.55(6) . 7_575 ?
O1 Tb1 N2 77.47(5) 7_575 . ?
O1 Tb1 N2 140.57(5) . . ?
O3 Tb1 N2 136.79(4) . . ?
N5 Tb1 N2 72.55(6) . . ?
N2 Tb1 N2 64.97(7) 7_575 . ?
O1 Tb1 N3 68.37(5) 7_575 . ?
O1 Tb1 N3 141.82(5) . . ?
O3 Tb1 N3 75.31(5) . . ?
N5 Tb1 N3 131.33(5) . . ?
N2 Tb1 N3 102.03(5) 7_575 . ?
N2 Tb1 N3 62.31(5) . . ?
O1 Tb1 N3 141.82(5) 7_575 7_575 ?
O1 Tb1 N3 68.37(5) . 7_575 ?
O3 Tb1 N3 75.31(5) . 7_575 ?
N5 Tb1 N3 131.33(5) . 7_575 ?
N2 Tb1 N3 62.31(5) 7_575 7_575 ?
N2 Tb1 N3 102.04(5) . 7_575 ?
N3 Tb1 N3 77.63(7) . 7_575 ?
O1 Tb1 N6 68.03(3) 7_575 . ?
O1 Tb1 N6 68.03(3) . . ?
O3 Tb1 N6 78.54(7) . . ?
N5 Tb1 N6 62.51(7) . . ?
N2 Tb1 N6 124.13(5) 7_575 . ?
N2 Tb1 N6 124.13(5) . . ?
N3 Tb1 N6 132.20(4) . . ?
N3 Tb1 N6 132.20(4) 7_575 . ?

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
N1 C1 C2 C3 0.8(2) . . . . ?
C1 C2 C3 N2 -1.0(2) . . . . ?
C1 C2 C3 C4 174.2(2) . . . . ?
N2 C3 C4 N3 9.3(3) . . . . ?
C2 C3 C4 N3 -165.5(2) . . . . ?
N2 C3 C4 C5 -171.44(19) . . . . ?
C2 C3 C4 C5 13.8(4) . . . . ?
N3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C6 -178.8(2) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C6 C7 C8 N3 1.5(4) . . . . ?
N4 C9 C10 C11 0.000(0) . . . . ?
C9 C10 C11 N5 0.000(0) . . . . ?
C9 C10 C11 C12 180.000(0) . . . . ?
N5 C11 C12 N6 0.000(0) . . . . ?
C10 C11 C12 N6 180.000(0) . . . . ?
N5 C11 C12 C13 180.000(0) . . . . ?
C10 C11 C12 C13 0.000(0) . . . . ?
N6 C12 C13 C14 0.000(0) . . . . ?
C11 C12 C13 C14 180.000(0) . . . . ?
C12 C13 C14 C15 0.000(0) . . . . ?
C13 C14 C15 C16 0.000(0) . . . . ?
C14 C15 C16 N6 0.000(0) . . . . ?
O2 C17 C18 C27 22.0(2) . . . . ?
O1 C17 C18 C27 -160.02(16) . . . . ?
O2 C17 C18 C23 -97.30(19) . . . . ?
O1 C17 C18 C23 80.73(19) . . . . ?
O2 C17 C18 C19 144.58(17) . . . . ?
O1 C17 C18 C19 -37.4(2) . . . . ?
C17 C18 C19 C20 176.04(16) . . . . ?
C27 C18 C19 C20 -59.5(2) . . . . ?
C23 C18 C19 C20 59.1(2) . . . . ?
C18 C19 C20 C21 -60.1(2) . . . . ?
C18 C19 C20 C24 59.7(2) . . . . ?
C19 C20 C21 C22 60.5(2) . . . . ?
C24 C20 C21 C22 -58.9(2) . . . . ?
C20 C21 C22 C26 58.4(2) . . . . ?
C20 C21 C22 C23 -60.0(2) . . . . ?
C17 C18 C23 C22 -178.51(16) . . . . ?
C27 C18 C23 C22 60.0(2) . . . . ?
C19 C18 C23 C22 -58.9(2) . . . . ?
C21 C22 C23 C18 59.5(2) . . . . ?
C26 C22 C23 C18 -60.3(2) . . . . ?
C21 C20 C24 C25 59.5(2) . . . . ?
C19 C20 C24 C25 -60.0(2) . . . . ?
C20 C24 C25 C26 -59.0(2) . . . . ?
C20 C24 C25 C27 60.0(2) . . . . ?
C24 C25 C26 C22 58.2(2) . . . . ?
C27 C25 C26 C22 -61.1(2) . . . . ?
C21 C22 C26 C25 -58.2(2) . . . . ?
C23 C22 C26 C25 60.9(2) . . . . ?
C17 C18 C27 C25 -177.38(16) . . . . ?
C23 C18 C27 C25 -59.4(2) . . . . ?
C19 C18 C27 C25 59.0(2) . . . . ?
C24 C25 C27 C18 -59.4(2) . . . . ?
C26 C25 C27 C18 59.9(2) . . . . ?
C2 C1 N1 N2 -0.3(2) . . . . ?
C2 C1 N1 B1 -165.02(19) . . . . ?
N4 B1 N1 C1 -134.2(2) . . . . ?
N1 B1 N1 C1 107.8(2) 7_575 . . . ?
N4 B1 N1 N2 62.2(2) . . . . ?
N1 B1 N1 N2 -55.8(3) 7_575 . . . ?
C2 C3 N2 N1 0.8(2) . . . . ?
C4 C3 N2 N1 -175.07(17) . . . . ?
C2 C3 N2 Tb1 177.06(13) . . . . ?
C4 C3 N2 Tb1 1.2(2) . . . . ?
C1 N1 N2 C3 -0.3(2) . . . . ?
B1 N1 N2 C3 166.26(17) . . . . ?
C1 N1 N2 Tb1 -176.29(13) . . . . ?
B1 N1 N2 Tb1 -9.8(2) . . . . ?
C7 C8 N3 C4 -1.1(3) . . . . ?
C7 C8 N3 Tb1 -166.40(17) . . . . ?
C5 C4 N3 C8 0.1(3) . . . . ?
C3 C4 N3 C8 179.39(18) . . . . ?
C5 C4 N3 Tb1 166.24(16) . . . . ?
C3 C4 N3 Tb1 -14.5(2) . . . . ?
C10 C9 N4 N5 0.000(0) . . . . ?
C10 C9 N4 B1 180.000(0) . . . . ?
N1 B1 N4 C9 122.17(15) . . . . ?
N1 B1 N4 C9 -122.17(15) 7_575 . . . ?
N1 B1 N4 N5 -57.83(15) . . . . ?
N1 B1 N4 N5 57.83(15) 7_575 . . . ?
C10 C11 N5 N4 0.000(0) . . . . ?
C12 C11 N5 N4 180.000(0) . . . . ?
C10 C11 N5 Tb1 180.000(0) . . . . ?
C12 C11 N5 Tb1 0.000(0) . . . . ?
C9 N4 N5 C11 0.000(0) . . . . ?
B1 N4 N5 C11 180.000(0) . . . . ?
C9 N4 N5 Tb1 180.000(0) . . . . ?
B1 N4 N5 Tb1 0.000(0) . . . . ?
C15 C16 N6 C12 0.000(0) . . . . ?
C15 C16 N6 Tb1 180.000(0) . . . . ?
C13 C12 N6 C16 0.000(0) . . . . ?
C11 C12 N6 C16 180.000(0) . . . . ?
C13 C12 N6 Tb1 180.000(0) . . . . ?
C11 C12 N6 Tb1 0.000(0) . . . . ?
O2 C17 O1 Tb1 -13.6(3) . . . . ?
C18 C17 O1 Tb1 168.45(12) . . . . ?

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
O3 H3A O2 0.833(15) 1.835(16) 2.6470(16) 164(2) .

_refine_diff_density_max         0.753
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.087


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_10mz654_0m
_database_code_depnum_ccdc_archive 'CCDC 1518614'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H31 B Eu N9 O5'
_chemical_formula_sum            'C38 H31 B Eu N9 O5'
_chemical_formula_weight         856.49

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'
O O 0.0106 0.0060 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.0068(17)
_cell_length_b                   17.106(3)
_cell_length_c                   19.108(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.360(2)
_cell_angle_gamma                90
_cell_volume                     3514.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5366
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.63

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.844
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26391
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         31.090
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10371
_reflns_number_gt                8098
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
Reflections 0 1 1 and -1 0 1 were affected by the beamstop and were omitted 
from the refinement. 
The structure is isostructural to its Tb analogue LM301010_10mz649_0m. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+4.5900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10371
_refine_ls_number_parameters     496
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
B1 B 0.0859(3) 0.4440(2) 0.2804(2) 0.0199(7) Uani 1 1 d . . . . .
H1A H 0.0215 0.4473 0.3101 0.024 Uiso 1 1 calc R U . . .
C1 C 0.6023(3) 0.30220(19) 0.22536(18) 0.0225(7) Uani 1 1 d . . . . .
H1 H 0.6055 0.3067 0.1762 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7013(3) 0.2665(2) 0.27097(19) 0.0260(7) Uani 1 1 d . . . . .
H2 H 0.7694 0.2464 0.2533 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6991(3) 0.2607(2) 0.34228(19) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.7669 0.2381 0.3752 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5961(3) 0.2886(2) 0.36538(18) 0.0254(7) Uani 1 1 d . . . . .
H4 H 0.5920 0.2848 0.4144 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4997(3) 0.32191(18) 0.31664(17) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.3859(3) 0.34922(18) 0.33704(17) 0.0201(6) Uani 1 1 d . . . . .
C7 C 0.3529(3) 0.3501(2) 0.40385(18) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.4010 0.3328 0.4485 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2350(3) 0.3816(2) 0.39030(17) 0.0250(7) Uani 1 1 d . . . . .
H8 H 0.1865 0.3905 0.4251 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4262(3) 0.6047(2) 0.08629(18) 0.0223(7) Uani 1 1 d . . . . .
H9 H 0.4428 0.5683 0.0520 0.027 Uiso 1 1 calc R U . . .
C10 C 0.4801(3) 0.6778(2) 0.08859(19) 0.0261(7) Uani 1 1 d . . . . .
H10 H 0.5307 0.6915 0.0560 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4588(3) 0.7306(2) 0.1396(2) 0.0271(8) Uani 1 1 d . . . . .
H11 H 0.4978 0.7804 0.1441 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3798(3) 0.70980(19) 0.18395(19) 0.0246(7) Uani 1 1 d . . . . .
H12 H 0.3613 0.7457 0.2182 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3280(3) 0.63546(18) 0.17740(17) 0.0186(6) Uani 1 1 d . . . . .
C14 C 0.2430(3) 0.61029(18) 0.22244(16) 0.0170(6) Uani 1 1 d . . . . .
C15 C 0.1767(3) 0.65280(19) 0.26465(17) 0.0204(6) Uani 1 1 d . . . . .
H15 H 0.1788 0.7075 0.2732 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1077(3) 0.59710(19) 0.29090(17) 0.0210(7) Uani 1 1 d . . . . .
H16 H 0.0517 0.6070 0.3214 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2383(3) 0.43889(18) -0.02063(17) 0.0215(7) Uani 1 1 d . . . . .
H17 H 0.3220 0.4561 -0.0140 0.026 Uiso 1 1 calc R U . . .
C18 C 0.1724(3) 0.42624(19) -0.08997(18) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.2094 0.4352 -0.1298 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0511(3) 0.4002(2) -0.09957(19) 0.0286(8) Uani 1 1 d . . . . .
H19 H 0.0031 0.3908 -0.1464 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0001(3) 0.3878(2) -0.03999(18) 0.0260(7) Uani 1 1 d . . . . .
H20 H -0.0831 0.3696 -0.0457 0.031 Uiso 1 1 calc R U . . .
C21 C 0.0714(3) 0.40232(18) 0.02779(18) 0.0199(6) Uani 1 1 d . . . . .
C22 C 0.0219(3) 0.39397(18) 0.09249(18) 0.0198(6) Uani 1 1 d . . . . .
C23 C -0.0999(3) 0.38423(19) 0.10280(19) 0.0240(7) Uani 1 1 d . . . . .
H23 H -0.1729 0.3737 0.0674 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0902(3) 0.39327(19) 0.17532(19) 0.0225(7) Uani 1 1 d . . . . .
H24 H -0.1571 0.3905 0.1995 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3564(3) 0.26347(18) 0.07552(17) 0.0195(6) Uani 1 1 d . . . . .
C26 C 0.2993(3) 0.18758(18) 0.04381(17) 0.0205(6) Uani 1 1 d . . . . .
C27 C 0.1908(3) 0.1590(2) 0.06049(18) 0.0247(7) Uani 1 1 d . . . . .
H27 H 0.1498 0.1880 0.0910 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1420(4) 0.0873(2) 0.0321(2) 0.0327(9) Uani 1 1 d . . . . .
H28 H 0.0685 0.0674 0.0441 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1997(4) 0.0457(2) -0.0128(2) 0.0363(9) Uani 1 1 d . . . . .
H29 H 0.1652 -0.0024 -0.0325 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3084(4) 0.0737(2) -0.0296(2) 0.0347(9) Uani 1 1 d . . . . .
H30 H 0.3490 0.0444 -0.0602 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3577(3) 0.1446(2) -0.00159(18) 0.0261(7) Uani 1 1 d . . . . .
H31 H 0.4316 0.1640 -0.0134 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5987(3) 0.51513(18) 0.24834(17) 0.0187(6) Uani 1 1 d . . . . .
C33 C 0.6556(3) 0.57266(18) 0.30640(16) 0.0179(6) Uani 1 1 d . . . . .
C34 C 0.5794(3) 0.6172(2) 0.34054(18) 0.0247(7) Uani 1 1 d . . . . .
H34 H 0.4918 0.6101 0.3283 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6306(3) 0.6716(2) 0.39224(18) 0.0264(7) Uani 1 1 d . . . . .
H35 H 0.5779 0.7028 0.4142 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7585(3) 0.6806(2) 0.41201(19) 0.0285(8) Uani 1 1 d . . . . .
H36 H 0.7939 0.7173 0.4479 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8340(3) 0.6355(2) 0.37886(19) 0.0299(8) Uani 1 1 d . . . . .
H37 H 0.9217 0.6412 0.3925 0.036 Uiso 1 1 calc R U . . .
C38 C 0.7833(3) 0.5819(2) 0.32576(19) 0.0246(7) Uani 1 1 d . . . . .
H38 H 0.8362 0.5518 0.3029 0.029 Uiso 1 1 calc R U . . .
N1 N 0.5024(2) 0.33073(15) 0.24595(14) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.2931(2) 0.37793(15) 0.28646(14) 0.0178(5) Uani 1 1 d . . . . .
N3 N 0.1998(2) 0.39750(15) 0.32018(14) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.3519(2) 0.58204(15) 0.12944(14) 0.0191(5) Uani 1 1 d . . . . .
N5 N 0.2170(2) 0.53398(15) 0.22417(14) 0.0179(5) Uani 1 1 d . . . . .
N6 N 0.1326(2) 0.52637(15) 0.26625(14) 0.0181(5) Uani 1 1 d . . . . .
N7 N 0.1907(2) 0.42822(15) 0.03773(14) 0.0176(5) Uani 1 1 d . . . . .
N8 N 0.0998(2) 0.40620(15) 0.15576(14) 0.0191(5) Uani 1 1 d . . . . .
N9 N 0.0305(2) 0.40684(15) 0.20667(15) 0.0193(6) Uani 1 1 d . . . . .
O1 O 0.3025(2) 0.29980(13) 0.11813(11) 0.0201(5) Uani 1 1 d . . . . .
O2 O 0.4545(2) 0.28567(13) 0.05785(12) 0.0242(5) Uani 1 1 d . . . . .
O3 O 0.48618(19) 0.49677(13) 0.24636(11) 0.0191(5) Uani 1 1 d . . . . .
O4 O 0.6631(2) 0.49060(14) 0.20635(13) 0.0255(5) Uani 1 1 d . . . . .
O5 O 0.4893(2) 0.43138(14) 0.10007(12) 0.0195(5) Uani 1 1 d D . . . .
Eu1 Eu 0.32879(2) 0.42840(2) 0.16912(2) 0.01440(5) Uani 1 1 d . . . . .
H5B H 0.493(4) 0.3844(13) 0.087(2) 0.047(13) Uiso 1 1 d D . . . .
H5A H 0.556(3) 0.445(3) 0.128(2) 0.066(17) Uiso 1 1 d 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
B1 N3 1.541(5) . ?
B1 N6 1.544(4) . ?
B1 N9 1.547(4) . ?
B1 H1A 1.0000 . ?
C1 N1 1.337(4) . ?
C1 C2 1.384(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.366(4) . ?
C5 C6 1.466(4) . ?
C6 N2 1.340(4) . ?
C6 C7 1.400(4) . ?
C7 C8 1.377(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.341(4) . ?
C8 H8 0.9500 . ?
C9 N4 1.336(4) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 N4 1.359(4) . ?
C13 C14 1.465(4) . ?
C14 N5 1.338(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9500 . ?
C16 N6 1.348(4) . ?
C16 H16 0.9500 . ?
C17 N7 1.342(4) . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 N7 1.361(4) . ?
C21 C22 1.461(4) . ?
C22 N8 1.340(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.376(5) . ?
C23 H23 0.9500 . ?
C24 N9 1.355(4) . ?
C24 H24 0.9500 . ?
C25 O2 1.257(4) . ?
C25 O1 1.268(4) . ?
C25 C26 1.511(4) . ?
C26 C27 1.390(5) . ?
C26 C31 1.394(4) . ?
C27 C28 1.401(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O4 1.251(4) . ?
C32 O3 1.271(4) . ?
C32 C33 1.515(4) . ?
C33 C38 1.383(4) . ?
C33 C34 1.394(4) . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1 Eu1 2.719(3) . ?
N2 N3 1.365(3) . ?
N2 Eu1 2.511(3) . ?
N4 Eu1 2.762(3) . ?
N5 N6 1.358(3) . ?
N5 Eu1 2.537(3) . ?
N7 Eu1 2.642(3) . ?
N8 N9 1.358(3) . ?
N8 Eu1 2.508(3) . ?
O1 Eu1 2.398(2) . ?
O3 Eu1 2.335(2) . ?
O5 Eu1 2.421(2) . ?
O5 H5B 0.844(19) . ?
O5 H5A 0.840(19) . ?
Eu1 H5B 2.74(4) . ?
Eu1 H5A 2.79(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
N3 B1 N6 106.9(3) . . ?
N3 B1 N9 111.0(3) . . ?
N6 B1 N9 107.2(3) . . ?
N3 B1 H1A 110.5 . . ?
N6 B1 H1A 110.5 . . ?
N9 B1 H1A 110.5 . . ?
N1 C1 C2 124.2(3) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 122.1(3) . . ?
N2 C6 C7 110.3(3) . . ?
N2 C6 C5 119.2(3) . . ?
C7 C6 C5 130.5(3) . . ?
C8 C7 C6 104.5(3) . . ?
C8 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
N3 C8 C7 109.1(3) . . ?
N3 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
N4 C9 C10 123.9(3) . . ?
N4 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N4 C13 C12 122.8(3) . . ?
N4 C13 C14 116.0(3) . . ?
C12 C13 C14 121.2(3) . . ?
N5 C14 C15 110.5(3) . . ?
N5 C14 C13 117.9(3) . . ?
C15 C14 C13 131.5(3) . . ?
C16 C15 C14 104.3(3) . . ?
C16 C15 H15 127.9 . . ?
C14 C15 H15 127.9 . . ?
N6 C16 C15 108.9(3) . . ?
N6 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
N7 C17 C18 123.8(3) . . ?
N7 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 118.1(3) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N7 C21 C20 121.8(3) . . ?
N7 C21 C22 115.9(3) . . ?
C20 C21 C22 122.2(3) . . ?
N8 C22 C23 109.7(3) . . ?
N8 C22 C21 117.7(3) . . ?
C23 C22 C21 132.1(3) . . ?
C24 C23 C22 104.9(3) . . ?
C24 C23 H23 127.5 . . ?
C22 C23 H23 127.5 . . ?
N9 C24 C23 108.8(3) . . ?
N9 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
O2 C25 O1 124.8(3) . . ?
O2 C25 C26 117.3(3) . . ?
O1 C25 C26 117.9(3) . . ?
C27 C26 C31 119.4(3) . . ?
C27 C26 C25 120.9(3) . . ?
C31 C26 C25 119.7(3) . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
O4 C32 O3 125.5(3) . . ?
O4 C32 C33 119.1(3) . . ?
O3 C32 C33 115.5(3) . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 C32 120.5(3) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 119.7(3) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Eu1 126.3(2) . . ?
C5 N1 Eu1 116.14(19) . . ?
C6 N2 N3 106.5(2) . . ?
C6 N2 Eu1 121.9(2) . . ?
N3 N2 Eu1 127.92(19) . . ?
C8 N3 N2 109.6(3) . . ?
C8 N3 B1 128.9(3) . . ?
N2 N3 B1 120.6(3) . . ?
C9 N4 C13 116.9(3) . . ?
C9 N4 Eu1 123.3(2) . . ?
C13 N4 Eu1 114.34(19) . . ?
C14 N5 N6 106.6(2) . . ?
C14 N5 Eu1 123.95(19) . . ?
N6 N5 Eu1 129.12(19) . . ?
C16 N6 N5 109.7(3) . . ?
C16 N6 B1 131.1(3) . . ?
N5 N6 B1 119.1(2) . . ?
C17 N7 C21 117.7(3) . . ?
C17 N7 Eu1 122.8(2) . . ?
C21 N7 Eu1 118.3(2) . . ?
C22 N8 N9 107.4(2) . . ?
C22 N8 Eu1 123.4(2) . . ?
N9 N8 Eu1 129.2(2) . . ?
C24 N9 N8 109.2(3) . . ?
C24 N9 B1 129.1(3) . . ?
N8 N9 B1 118.9(2) . . ?
C25 O1 Eu1 132.7(2) . . ?
C32 O3 Eu1 136.8(2) . . ?
Eu1 O5 H5B 103(3) . . ?
Eu1 O5 H5A 107(3) . . ?
H5B O5 H5A 111(4) . . ?
O3 Eu1 O1 136.45(7) . . ?
O3 Eu1 O5 78.74(8) . . ?
O1 Eu1 O5 80.59(8) . . ?
O3 Eu1 N8 137.21(8) . . ?
O1 Eu1 N8 77.80(8) . . ?
O5 Eu1 N8 141.49(8) . . ?
O3 Eu1 N2 81.07(8) . . ?
O1 Eu1 N2 91.09(8) . . ?
O5 Eu1 N2 139.99(8) . . ?
N8 Eu1 N2 72.10(8) . . ?
O3 Eu1 N5 75.02(8) . . ?
O1 Eu1 N5 142.59(8) . . ?
O5 Eu1 N5 133.33(8) . . ?
N8 Eu1 N5 65.40(8) . . ?
N2 Eu1 N5 72.06(8) . . ?
O3 Eu1 N7 143.06(8) . . ?
O1 Eu1 N7 67.55(8) . . ?
O5 Eu1 N7 79.65(8) . . ?
N8 Eu1 N7 62.73(8) . . ?
N2 Eu1 N7 132.85(8) . . ?
N5 Eu1 N7 99.40(8) . . ?
O3 Eu1 N1 68.04(8) . . ?
O1 Eu1 N1 70.46(8) . . ?
O5 Eu1 N1 78.29(8) . . ?
N8 Eu1 N1 122.46(8) . . ?
N2 Eu1 N1 62.16(8) . . ?
N5 Eu1 N1 124.10(8) . . ?
N7 Eu1 N1 134.99(8) . . ?
O3 Eu1 N4 66.26(8) . . ?
O1 Eu1 N4 140.48(7) . . ?
O5 Eu1 N4 73.11(8) . . ?
N8 Eu1 N4 105.41(8) . . ?
N2 Eu1 N4 127.85(8) . . ?
N5 Eu1 N4 61.18(8) . . ?
N7 Eu1 N4 78.94(8) . . ?
N1 Eu1 N4 129.60(8) . . ?
O3 Eu1 H5B 90.5(8) . . ?
O1 Eu1 H5B 63.4(6) . . ?
O5 Eu1 H5B 17.5(6) . . ?
N8 Eu1 H5B 132.2(8) . . ?
N2 Eu1 H5B 131.7(8) . . ?
N5 Eu1 H5B 150.6(6) . . ?
N7 Eu1 H5B 76.7(9) . . ?
N1 Eu1 H5B 70.6(9) . . ?
N4 Eu1 H5B 89.6(6) . . ?
O3 Eu1 H5A 62.5(7) . . ?
O1 Eu1 H5A 91.0(9) . . ?
O5 Eu1 H5A 16.8(7) . . ?
N8 Eu1 H5A 158.2(7) . . ?
N2 Eu1 H5A 127.4(8) . . ?
N5 Eu1 H5A 126.0(9) . . ?
N7 Eu1 H5A 95.8(7) . . ?
N1 Eu1 H5A 69.3(10) . . ?
N4 Eu1 H5A 71.6(10) . . ?
H5B Eu1 H5A 29.2(10) . . ?

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
N1 C1 C2 C3 -1.2(5) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 N1 -1.8(5) . . . . ?
C3 C4 C5 C6 177.2(3) . . . . ?
N1 C5 C6 N2 2.0(4) . . . . ?
C4 C5 C6 N2 -177.0(3) . . . . ?
N1 C5 C6 C7 -179.1(3) . . . . ?
C4 C5 C6 C7 1.9(5) . . . . ?
N2 C6 C7 C8 -0.4(4) . . . . ?
C5 C6 C7 C8 -179.5(3) . . . . ?
C6 C7 C8 N3 0.7(4) . . . . ?
N4 C9 C10 C11 1.5(5) . . . . ?
C9 C10 C11 C12 -3.1(5) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C11 C12 C13 N4 0.2(5) . . . . ?
C11 C12 C13 C14 -179.5(3) . . . . ?
N4 C13 C14 N5 13.8(4) . . . . ?
C12 C13 C14 N5 -166.4(3) . . . . ?
N4 C13 C14 C15 -163.7(3) . . . . ?
C12 C13 C14 C15 16.1(5) . . . . ?
N5 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 176.7(3) . . . . ?
C14 C15 C16 N6 0.5(4) . . . . ?
N7 C17 C18 C19 -0.8(5) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 N7 -0.2(5) . . . . ?
C19 C20 C21 C22 177.2(3) . . . . ?
N7 C21 C22 N8 -5.2(4) . . . . ?
C20 C21 C22 N8 177.3(3) . . . . ?
N7 C21 C22 C23 165.7(3) . . . . ?
C20 C21 C22 C23 -11.8(6) . . . . ?
N8 C22 C23 C24 1.4(4) . . . . ?
C21 C22 C23 C24 -170.0(3) . . . . ?
C22 C23 C24 N9 -0.6(4) . . . . ?
O2 C25 C26 C27 -179.9(3) . . . . ?
O1 C25 C26 C27 0.5(5) . . . . ?
O2 C25 C26 C31 1.5(4) . . . . ?
O1 C25 C26 C31 -178.1(3) . . . . ?
C31 C26 C27 C28 0.6(5) . . . . ?
C25 C26 C27 C28 -178.0(3) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C31 -1.0(6) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C27 C26 C31 C30 -0.4(5) . . . . ?
C25 C26 C31 C30 178.2(3) . . . . ?
O4 C32 C33 C38 -17.5(5) . . . . ?
O3 C32 C33 C38 163.5(3) . . . . ?
O4 C32 C33 C34 162.2(3) . . . . ?
O3 C32 C33 C34 -16.9(4) . . . . ?
C38 C33 C34 C35 1.5(5) . . . . ?
C32 C33 C34 C35 -178.1(3) . . . . ?
C33 C34 C35 C36 -2.0(5) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C34 C33 C38 C37 -0.1(5) . . . . ?
C32 C33 C38 C37 179.5(3) . . . . ?
C36 C37 C38 C33 -0.9(6) . . . . ?
C2 C1 N1 C5 -1.2(5) . . . . ?
C2 C1 N1 Eu1 165.8(2) . . . . ?
C4 C5 N1 C1 2.7(5) . . . . ?
C6 C5 N1 C1 -176.3(3) . . . . ?
C4 C5 N1 Eu1 -165.7(2) . . . . ?
C6 C5 N1 Eu1 15.3(3) . . . . ?
C7 C6 N2 N3 0.0(3) . . . . ?
C5 C6 N2 N3 179.2(3) . . . . ?
C7 C6 N2 Eu1 160.0(2) . . . . ?
C5 C6 N2 Eu1 -20.9(4) . . . . ?
C7 C8 N3 N2 -0.7(4) . . . . ?
C7 C8 N3 B1 -169.9(3) . . . . ?
C6 N2 N3 C8 0.4(3) . . . . ?
Eu1 N2 N3 C8 -158.0(2) . . . . ?
C6 N2 N3 B1 170.7(3) . . . . ?
Eu1 N2 N3 B1 12.3(4) . . . . ?
N6 B1 N3 C8 101.0(4) . . . . ?
N9 B1 N3 C8 -142.4(3) . . . . ?
N6 B1 N3 N2 -67.2(3) . . . . ?
N9 B1 N3 N2 49.4(4) . . . . ?
C10 C9 N4 C13 0.9(5) . . . . ?
C10 C9 N4 Eu1 -151.7(3) . . . . ?
C12 C13 N4 C9 -1.8(5) . . . . ?
C14 C13 N4 C9 178.0(3) . . . . ?
C12 C13 N4 Eu1 153.2(3) . . . . ?
C14 C13 N4 Eu1 -27.0(3) . . . . ?
C15 C14 N5 N6 0.9(3) . . . . ?
C13 C14 N5 N6 -177.1(3) . . . . ?
C15 C14 N5 Eu1 -172.7(2) . . . . ?
C13 C14 N5 Eu1 9.3(4) . . . . ?
C15 C16 N6 N5 0.0(4) . . . . ?
C15 C16 N6 B1 177.6(3) . . . . ?
C14 N5 N6 C16 -0.6(3) . . . . ?
Eu1 N5 N6 C16 172.6(2) . . . . ?
C14 N5 N6 B1 -178.5(3) . . . . ?
Eu1 N5 N6 B1 -5.3(4) . . . . ?
N3 B1 N6 C16 -115.0(3) . . . . ?
N9 B1 N6 C16 125.9(3) . . . . ?
N3 B1 N6 N5 62.4(3) . . . . ?
N9 B1 N6 N5 -56.7(3) . . . . ?
C18 C17 N7 C21 1.0(5) . . . . ?
C18 C17 N7 Eu1 168.8(2) . . . . ?
C20 C21 N7 C17 -0.5(5) . . . . ?
C22 C21 N7 C17 -178.0(3) . . . . ?
C20 C21 N7 Eu1 -168.8(2) . . . . ?
C22 C21 N7 Eu1 13.6(3) . . . . ?
C23 C22 N8 N9 -1.7(4) . . . . ?
C21 C22 N8 N9 171.1(3) . . . . ?
C23 C22 N8 Eu1 -179.5(2) . . . . ?
C21 C22 N8 Eu1 -6.7(4) . . . . ?
C23 C24 N9 N8 -0.5(4) . . . . ?
C23 C24 N9 B1 160.2(3) . . . . ?
C22 N8 N9 C24 1.4(3) . . . . ?
Eu1 N8 N9 C24 179.0(2) . . . . ?
C22 N8 N9 B1 -161.6(3) . . . . ?
Eu1 N8 N9 B1 16.0(4) . . . . ?
N3 B1 N9 C24 136.0(3) . . . . ?
N6 B1 N9 C24 -107.6(3) . . . . ?
N3 B1 N9 N8 -64.9(4) . . . . ?
N6 B1 N9 N8 51.5(3) . . . . ?
O2 C25 O1 Eu1 11.5(5) . . . . ?
C26 C25 O1 Eu1 -168.91(19) . . . . ?
O4 C32 O3 Eu1 -8.5(5) . . . . ?
C33 C32 O3 Eu1 170.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O4 0.840(19) 1.87(2) 2.673(3) 160(5) .
O5 H5B O2 0.844(19) 1.80(2) 2.623(3) 164(4) .

_refine_diff_density_max         1.393
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.135


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_11mz026_0m
_database_code_depnum_ccdc_archive 'CCDC 1518607'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H25 B N9 O3 Tb, C2 H3 N, 2(Cl)'
_chemical_formula_sum            'C26 H28 B Cl2 N10 O3 Tb'
_chemical_formula_weight         769.21

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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.020(2)
_cell_length_b                   11.302(2)
_cell_length_c                   13.191(2)
_cell_angle_alpha                71.532(2)
_cell_angle_beta                 84.415(2)
_cell_angle_gamma                73.285(2)
_cell_volume                     1492.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      30.93

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6014
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33499
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         31.464
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8983
_reflns_number_gt                8701
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_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)+(0.0167P)²+0.9437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8983
_refine_ls_number_parameters     413
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0413
_refine_ls_wR_factor_gt          0.0405
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_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
B1 B 1.10610(16) 0.28682(17) 0.39129(14) 0.0174(3) Uani 1 1 d . . . . .
H1C H 1.1946 0.2635 0.4174 0.021 Uiso 1 1 calc R U . . .
C1 C 1.20204(14) 0.26343(15) 0.20687(13) 0.0187(3) Uani 1 1 d . . . . .
H1 H 1.2893 0.2447 0.2219 0.022 Uiso 1 1 calc R U . . .
C2 C 1.15235(14) 0.28660(15) 0.10832(13) 0.0192(3) Uani 1 1 d . . . . .
H2 H 1.1969 0.2859 0.0430 0.023 Uiso 1 1 calc R U . . .
C3 C 1.02094(14) 0.31156(14) 0.12625(11) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.91582(14) 0.35454(14) 0.05182(11) 0.0149(2) Uani 1 1 d . . . . .
C5 C 0.93440(16) 0.34438(16) -0.05133(12) 0.0216(3) Uani 1 1 d . . . . .
H5 H 1.0169 0.3095 -0.0757 0.026 Uiso 1 1 calc R U . . .
C6 C 0.83116(17) 0.38577(18) -0.11788(13) 0.0254(3) Uani 1 1 d . . . . .
H6 H 0.8414 0.3788 -0.1883 0.031 Uiso 1 1 calc R U . . .
C7 C 0.71315(16) 0.43743(17) -0.08015(13) 0.0233(3) Uani 1 1 d . . . . .
H7 H 0.6407 0.4670 -0.1243 0.028 Uiso 1 1 calc R U . . .
C8 C 0.70192(15) 0.44551(15) 0.02299(12) 0.0186(3) Uani 1 1 d . . . . .
H8 H 0.6202 0.4820 0.0478 0.022 Uiso 1 1 calc R U . . .
C9 C 1.08411(15) 0.52543(16) 0.38869(12) 0.0200(3) Uani 1 1 d . . . . .
H9 H 1.1626 0.5128 0.4202 0.024 Uiso 1 1 calc R U . . .
C10 C 0.99787(16) 0.64371(16) 0.34491(13) 0.0205(3) Uani 1 1 d . . . . .
H10 H 1.0043 0.7274 0.3401 0.025 Uiso 1 1 calc R U . . .
C11 C 0.89853(15) 0.61232(14) 0.30907(12) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.78662(15) 0.69300(14) 0.24447(12) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.75408(17) 0.82792(15) 0.21463(14) 0.0239(3) Uani 1 1 d . . . . .
H13 H 0.8012 0.8706 0.2405 0.029 Uiso 1 1 calc R U . . .
C14 C 0.65249(18) 0.89938(16) 0.14700(14) 0.0271(4) Uani 1 1 d . . . . .
H14 H 0.6287 0.9914 0.1260 0.033 Uiso 1 1 calc R U . . .
C15 C 0.58643(17) 0.83371(16) 0.11074(14) 0.0258(3) Uani 1 1 d . . . . .
H15 H 0.5173 0.8799 0.0633 0.031 Uiso 1 1 calc R U . . .
C16 C 0.62297(15) 0.69875(15) 0.14494(13) 0.0206(3) Uani 1 1 d . . . . .
H16 H 0.5761 0.6545 0.1206 0.025 Uiso 1 1 calc R U . . .
C17 C 1.06726(14) 0.10078(14) 0.55740(12) 0.0173(3) Uani 1 1 d . . . . .
H17 H 1.1514 0.0650 0.5838 0.021 Uiso 1 1 calc R U . . .
C18 C 0.96358(15) 0.05821(14) 0.60337(12) 0.0173(3) Uani 1 1 d . . . . .
H18 H 0.9611 -0.0108 0.6668 0.021 Uiso 1 1 calc R U . . .
C19 C 0.86280(14) 0.13950(14) 0.53559(11) 0.0147(2) Uani 1 1 d . . . . .
C20 C 0.72973(14) 0.13982(14) 0.53960(11) 0.0150(3) Uani 1 1 d . . . . .
C21 C 0.68168(15) 0.05570(15) 0.62482(12) 0.0200(3) Uani 1 1 d . . . . .
H21 H 0.7357 -0.0038 0.6814 0.024 Uiso 1 1 calc R U . . .
C22 C 0.55543(16) 0.05924(16) 0.62654(13) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.5213 0.0016 0.6832 0.029 Uiso 1 1 calc R U . . .
C23 C 0.47987(16) 0.14910(18) 0.54331(14) 0.0262(3) Uani 1 1 d . . . . .
H23 H 0.3920 0.1559 0.5428 0.031 Uiso 1 1 calc R U . . .
C24 C 0.53432(15) 0.22907(16) 0.46067(13) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.4814 0.2899 0.4038 0.027 Uiso 1 1 calc R U . . .
C25 C 0.07296(18) 0.97850(17) 0.12083(13) 0.0251(3) Uani 1 1 d . . . . .
C26 C 0.20687(19) 0.9194(2) 0.10491(18) 0.0359(4) Uani 1 1 d . . . . .
H26A H 0.2540 0.9843 0.0920 0.054 Uiso 1 1 calc R U . . .
H26B H 0.2167 0.8869 0.0432 0.054 Uiso 1 1 calc R U . . .
H26C H 0.2398 0.8474 0.1689 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.37723(3) 0.61477(3) 0.33414(3) 0.01793(7) Uani 1 1 d . . . . .
Cl2 Cl 0.52555(3) 0.22537(4) 0.15336(3) 0.02209(7) Uani 1 1 d . . . . .
N1 N 1.10601(11) 0.27175(12) 0.27864(10) 0.0158(2) Uani 1 1 d . . . . .
N2 N 0.99355(11) 0.30074(12) 0.22931(10) 0.0142(2) Uani 1 1 d . . . . .
N3 N 0.79994(12) 0.40469(12) 0.08983(10) 0.0145(2) Uani 1 1 d . . . . .
N4 N 1.03813(12) 0.43098(13) 0.37910(10) 0.0169(2) Uani 1 1 d . . . . .
N5 N 0.92311(12) 0.48388(12) 0.33140(10) 0.0160(2) Uani 1 1 d . . . . .
N6 N 0.72089(12) 0.62813(11) 0.21045(10) 0.0166(2) Uani 1 1 d . . . . .
N7 N 1.02941(12) 0.20160(12) 0.46875(10) 0.0159(2) Uani 1 1 d . . . . .
N8 N 0.90308(11) 0.22616(12) 0.45420(10) 0.0141(2) Uani 1 1 d . . . . .
N9 N 0.65759(12) 0.22531(12) 0.45657(10) 0.0157(2) Uani 1 1 d . . . . .
N10 N -0.03101(16) 1.02615(16) 0.13424(13) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.77740(10) 0.17244(10) 0.26180(9) 0.0164(2) Uani 1 1 d D . . . .
O2 O 0.56684(10) 0.42800(10) 0.23850(9) 0.01510(19) Uani 1 1 d D . . . .
O3 O 0.65953(10) 0.49384(11) 0.41919(9) 0.0167(2) Uani 1 1 d D . . . .
Tb2 Tb 0.77514(2) 0.37375(2) 0.29872(2) 0.01083(2) Uani 1 1 d . . . . .
H1A H 0.8325(19) 0.143(2) 0.2253(18) 0.035(6) Uiso 1 1 d D . . . .
H3B H 0.654(2) 0.459(2) 0.4834(13) 0.033(6) Uiso 1 1 d D . . . .
H2A H 0.539(2) 0.378(2) 0.2202(19) 0.034(6) Uiso 1 1 d D . . . .
H2B H 0.507(2) 0.473(2) 0.266(2) 0.044(7) Uiso 1 1 d D . . . .
H3A H 0.5899(17) 0.542(2) 0.3965(18) 0.034(6) Uiso 1 1 d D . . . .
H1B H 0.7100(18) 0.179(3) 0.236(2) 0.043(7) Uiso 1 1 d 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
B1 N7 1.537(2) . ?
B1 N4 1.548(2) . ?
B1 N1 1.549(2) . ?
B1 H1C 1.0000 . ?
C1 N1 1.3525(19) . ?
C1 C2 1.378(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.3380(19) . ?
C3 C4 1.462(2) . ?
C4 N3 1.3575(18) . ?
C4 C5 1.392(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C8 N3 1.3409(19) . ?
C8 H8 0.9500 . ?
C9 N4 1.3497(19) . ?
C9 C10 1.382(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.406(2) . ?
C10 H10 0.9500 . ?
C11 N5 1.3363(19) . ?
C11 C12 1.464(2) . ?
C12 N6 1.357(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 N6 1.341(2) . ?
C16 H16 0.9500 . ?
C17 N7 1.3480(19) . ?
C17 C18 1.379(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(2) . ?
C18 H18 0.9500 . ?
C19 N8 1.3417(18) . ?
C19 C20 1.461(2) . ?
C20 N9 1.3499(19) . ?
C20 C21 1.394(2) . ?
C21 C22 1.378(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 N9 1.343(2) . ?
C24 H24 0.9500 . ?
C25 N10 1.140(2) . ?
C25 C26 1.459(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1 N2 1.3620(16) . ?
N2 Tb2 2.4939(12) . ?
N3 Tb2 2.6623(13) . ?
N4 N5 1.3568(17) . ?
N5 Tb2 2.4573(13) . ?
N6 Tb2 2.6466(13) . ?
N7 N8 1.3594(17) . ?
N8 Tb2 2.4534(12) . ?
N9 Tb2 2.7092(13) . ?
O1 Tb2 2.4661(11) . ?
O1 H1A 0.797(16) . ?
O1 H1B 0.822(16) . ?
O2 Tb2 2.3479(11) . ?
O2 H2A 0.816(16) . ?
O2 H2B 0.833(16) . ?
O3 Tb2 2.4429(11) . ?
O3 H3B 0.816(16) . ?
O3 H3A 0.822(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
N7 B1 N4 108.98(12) . . ?
N7 B1 N1 109.42(12) . . ?
N4 B1 N1 105.76(12) . . ?
N7 B1 H1C 110.8 . . ?
N4 B1 H1C 110.8 . . ?
N1 B1 H1C 110.8 . . ?
N1 C1 C2 108.71(13) . . ?
N1 C1 H1 125.6 . . ?
C2 C1 H1 125.6 . . ?
C1 C2 C3 104.36(13) . . ?
C1 C2 H2 127.8 . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 110.70(13) . . ?
N2 C3 C4 118.16(13) . . ?
C2 C3 C4 130.97(13) . . ?
N3 C4 C5 122.55(14) . . ?
N3 C4 C3 115.73(13) . . ?
C5 C4 C3 121.72(13) . . ?
C6 C5 C4 119.12(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C7 C6 C5 118.75(15) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 118.98(15) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 123.63(14) . . ?
N3 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N4 C9 C10 108.55(14) . . ?
N4 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
C9 C10 C11 104.45(13) . . ?
C9 C10 H10 127.8 . . ?
C11 C10 H10 127.8 . . ?
N5 C11 C10 110.20(14) . . ?
N5 C11 C12 117.50(13) . . ?
C10 C11 C12 131.88(14) . . ?
N6 C12 C13 122.14(15) . . ?
N6 C12 C11 115.64(13) . . ?
C13 C12 C11 122.12(15) . . ?
C14 C13 C12 119.56(16) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 118.52(15) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 118.91(16) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N6 C16 C15 123.33(16) . . ?
N6 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N7 C17 C18 108.67(13) . . ?
N7 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C17 C18 C19 104.48(13) . . ?
C17 C18 H18 127.8 . . ?
C19 C18 H18 127.8 . . ?
N8 C19 C18 110.52(13) . . ?
N8 C19 C20 118.86(13) . . ?
C18 C19 C20 130.60(14) . . ?
N9 C20 C21 122.64(14) . . ?
N9 C20 C19 116.17(13) . . ?
C21 C20 C19 121.18(13) . . ?
C22 C21 C20 119.70(15) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 118.10(15) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C24 119.07(15) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N9 C24 C23 123.67(15) . . ?
N9 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N10 C25 C26 178.6(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 N1 N2 109.83(12) . . ?
C1 N1 B1 128.80(13) . . ?
N2 N1 B1 119.33(12) . . ?
C3 N2 N1 106.38(12) . . ?
C3 N2 Tb2 123.84(9) . . ?
N1 N2 Tb2 128.26(9) . . ?
C8 N3 C4 116.96(13) . . ?
C8 N3 Tb2 123.86(10) . . ?
C4 N3 Tb2 118.06(9) . . ?
C9 N4 N5 109.82(13) . . ?
C9 N4 B1 129.91(13) . . ?
N5 N4 B1 118.82(12) . . ?
C11 N5 N4 106.95(12) . . ?
C11 N5 Tb2 124.20(10) . . ?
N4 N5 Tb2 128.74(9) . . ?
C16 N6 C12 117.53(13) . . ?
C16 N6 Tb2 124.46(10) . . ?
C12 N6 Tb2 117.45(10) . . ?
C17 N7 N8 109.98(12) . . ?
C17 N7 B1 129.61(13) . . ?
N8 N7 B1 120.39(12) . . ?
C19 N8 N7 106.35(12) . . ?
C19 N8 Tb2 124.84(9) . . ?
N7 N8 Tb2 128.18(9) . . ?
C24 N9 C20 116.77(13) . . ?
C24 N9 Tb2 126.37(10) . . ?
C20 N9 Tb2 116.85(9) . . ?
Tb2 O1 H1A 119.3(17) . . ?
Tb2 O1 H1B 111.3(18) . . ?
H1A O1 H1B 107(2) . . ?
Tb2 O2 H2A 122.7(17) . . ?
Tb2 O2 H2B 120.6(18) . . ?
H2A O2 H2B 108(2) . . ?
Tb2 O3 H3B 122.1(17) . . ?
Tb2 O3 H3A 113.5(17) . . ?
H3B O3 H3A 110(2) . . ?
O2 Tb2 O3 79.10(4) . . ?
O2 Tb2 N8 138.10(4) . . ?
O3 Tb2 N8 86.50(4) . . ?
O2 Tb2 N5 138.31(4) . . ?
O3 Tb2 N5 75.65(4) . . ?
N8 Tb2 N5 72.68(4) . . ?
O2 Tb2 O1 79.79(4) . . ?
O3 Tb2 O1 136.10(4) . . ?
N8 Tb2 O1 84.17(4) . . ?
N5 Tb2 O1 139.94(4) . . ?
O2 Tb2 N2 137.05(4) . . ?
O3 Tb2 N2 140.82(4) . . ?
N8 Tb2 N2 73.82(4) . . ?
N5 Tb2 N2 66.34(4) . . ?
O1 Tb2 N2 76.14(4) . . ?
O2 Tb2 N6 76.86(4) . . ?
O3 Tb2 N6 67.01(4) . . ?
N8 Tb2 N6 132.30(4) . . ?
N5 Tb2 N6 62.93(4) . . ?
O1 Tb2 N6 142.19(4) . . ?
N2 Tb2 N6 101.91(4) . . ?
O2 Tb2 N3 75.50(4) . . ?
O3 Tb2 N3 138.86(4) . . ?
N8 Tb2 N3 133.29(4) . . ?
N5 Tb2 N3 103.34(4) . . ?
O1 Tb2 N3 69.59(4) . . ?
N2 Tb2 N3 62.96(4) . . ?
N6 Tb2 N3 75.98(4) . . ?
O2 Tb2 N9 75.14(4) . . ?
O3 Tb2 N9 68.90(4) . . ?
N8 Tb2 N9 62.97(4) . . ?
N5 Tb2 N9 123.62(4) . . ?
O1 Tb2 N9 68.66(4) . . ?
N2 Tb2 N9 125.76(4) . . ?
N6 Tb2 N9 131.12(4) . . ?
N3 Tb2 N9 132.17(4) . . ?

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
N1 C1 C2 C3 1.11(17) . . . . ?
C1 C2 C3 N2 -1.55(17) . . . . ?
C1 C2 C3 C4 173.44(15) . . . . ?
N2 C3 C4 N3 12.82(19) . . . . ?
C2 C3 C4 N3 -161.86(15) . . . . ?
N2 C3 C4 C5 -167.24(14) . . . . ?
C2 C3 C4 C5 18.1(2) . . . . ?
N3 C4 C5 C6 -0.6(2) . . . . ?
C3 C4 C5 C6 179.52(15) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C6 C7 C8 N3 -0.6(3) . . . . ?
N4 C9 C10 C11 -0.02(17) . . . . ?
C9 C10 C11 N5 0.84(17) . . . . ?
C9 C10 C11 C12 -171.46(15) . . . . ?
N5 C11 C12 N6 -2.16(19) . . . . ?
C10 C11 C12 N6 169.69(15) . . . . ?
N5 C11 C12 C13 -178.52(14) . . . . ?
C10 C11 C12 C13 -6.7(2) . . . . ?
N6 C12 C13 C14 -0.8(2) . . . . ?
C11 C12 C13 C14 175.30(15) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C14 C15 C16 N6 -1.1(3) . . . . ?
N7 C17 C18 C19 0.57(16) . . . . ?
C17 C18 C19 N8 -0.35(16) . . . . ?
C17 C18 C19 C20 177.59(14) . . . . ?
N8 C19 C20 N9 3.02(19) . . . . ?
C18 C19 C20 N9 -174.77(14) . . . . ?
N8 C19 C20 C21 -177.14(14) . . . . ?
C18 C19 C20 C21 5.1(2) . . . . ?
N9 C20 C21 C22 -0.7(2) . . . . ?
C19 C20 C21 C22 179.48(15) . . . . ?
C20 C21 C22 C23 -1.2(2) . . . . ?
C21 C22 C23 C24 1.7(3) . . . . ?
C22 C23 C24 N9 -0.4(3) . . . . ?
C2 C1 N1 N2 -0.34(17) . . . . ?
C2 C1 N1 B1 -163.70(14) . . . . ?
N7 B1 N1 C1 -139.78(15) . . . . ?
N4 B1 N1 C1 102.97(17) . . . . ?
N7 B1 N1 N2 58.22(17) . . . . ?
N4 B1 N1 N2 -59.03(16) . . . . ?
C2 C3 N2 N1 1.36(16) . . . . ?
C4 C3 N2 N1 -174.35(12) . . . . ?
C2 C3 N2 Tb2 168.30(10) . . . . ?
C4 C3 N2 Tb2 -7.41(18) . . . . ?
C1 N1 N2 C3 -0.63(16) . . . . ?
B1 N1 N2 C3 164.54(13) . . . . ?
C1 N1 N2 Tb2 -166.80(10) . . . . ?
B1 N1 N2 Tb2 -1.63(18) . . . . ?
C7 C8 N3 C4 0.8(2) . . . . ?
C7 C8 N3 Tb2 -166.77(12) . . . . ?
C5 C4 N3 C8 -0.3(2) . . . . ?
C3 C4 N3 C8 179.66(13) . . . . ?
C5 C4 N3 Tb2 168.08(12) . . . . ?
C3 C4 N3 Tb2 -11.99(16) . . . . ?
C10 C9 N4 N5 -0.79(17) . . . . ?
C10 C9 N4 B1 165.03(15) . . . . ?
N7 B1 N4 C9 129.01(16) . . . . ?
N1 B1 N4 C9 -113.44(16) . . . . ?
N7 B1 N4 N5 -66.23(16) . . . . ?
N1 B1 N4 N5 51.31(16) . . . . ?
C10 C11 N5 N4 -1.32(16) . . . . ?
C12 C11 N5 N4 172.22(12) . . . . ?
C10 C11 N5 Tb2 175.33(9) . . . . ?
C12 C11 N5 Tb2 -11.13(18) . . . . ?
C9 N4 N5 C11 1.31(16) . . . . ?
B1 N4 N5 C11 -166.31(13) . . . . ?
C9 N4 N5 Tb2 -175.14(10) . . . . ?
B1 N4 N5 Tb2 17.24(18) . . . . ?
C15 C16 N6 C12 0.1(2) . . . . ?
C15 C16 N6 Tb2 171.24(12) . . . . ?
C13 C12 N6 C16 0.9(2) . . . . ?
C11 C12 N6 C16 -175.46(13) . . . . ?
C13 C12 N6 Tb2 -170.91(11) . . . . ?
C11 C12 N6 Tb2 12.73(16) . . . . ?
C18 C17 N7 N8 -0.59(16) . . . . ?
C18 C17 N7 B1 177.41(14) . . . . ?
N4 B1 N7 C17 -126.93(15) . . . . ?
N1 B1 N7 C17 117.87(16) . . . . ?
N4 B1 N7 N8 50.90(17) . . . . ?
N1 B1 N7 N8 -64.30(17) . . . . ?
C18 C19 N8 N7 0.01(16) . . . . ?
C20 C19 N8 N7 -178.21(12) . . . . ?
C18 C19 N8 Tb2 171.57(9) . . . . ?
C20 C19 N8 Tb2 -6.65(18) . . . . ?
C17 N7 N8 C19 0.36(16) . . . . ?
B1 N7 N8 C19 -177.86(13) . . . . ?
C17 N7 N8 Tb2 -170.82(9) . . . . ?
B1 N7 N8 Tb2 10.96(18) . . . . ?
C23 C24 N9 C20 -1.4(2) . . . . ?
C23 C24 N9 Tb2 179.13(13) . . . . ?
C21 C20 N9 C24 1.9(2) . . . . ?
C19 C20 N9 C24 -178.24(13) . . . . ?
C21 C20 N9 Tb2 -178.53(11) . . . . ?
C19 C20 N9 Tb2 1.31(16) . . . . ?

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
O1 H1B Cl2 0.822(16) 2.247(17) 3.0631(13) 172(2) .
O3 H3A Cl1 0.822(16) 2.384(17) 3.1728(13) 161(2) .
O2 H2B Cl1 0.833(16) 2.188(17) 3.0084(12) 168(2) .
O2 H2A Cl2 0.816(16) 2.219(17) 3.0070(12) 162(2) .
O3 H3B Cl1 0.816(16) 2.312(16) 3.1236(12) 173(2) 2_666
O1 H1A N10 0.797(16) 2.231(17) 3.0143(19) 168(2) 1_645

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.073


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_10mz649_0m
_database_code_depnum_ccdc_archive 'CCDC 1518613'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H31 B N9 O5 Tb'
_chemical_formula_sum            'C38 H31 B N9 O5 Tb'
_chemical_formula_weight         863.45

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.9879(16)
_cell_length_b                   17.059(2)
_cell_length_c                   19.061(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.377(2)
_cell_angle_gamma                90
_cell_volume                     3489.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3121
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.45

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.086
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5535
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26385
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.977
_diffrn_reflns_theta_max         31.248
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10362
_reflns_number_gt                8082
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_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)+(0.0277P)²+2.9555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10362
_refine_ls_number_parameters     496
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
B1 B 0.0864(3) 0.4429(2) 0.2801(2) 0.0182(7) Uani 1 1 d . . . . .
H1A H 0.0220 0.4461 0.3099 0.022 Uiso 1 1 calc R U . . .
C1 C 0.6039(3) 0.30243(19) 0.22422(19) 0.0196(7) Uani 1 1 d . . . . .
H1 H 0.6071 0.3075 0.1750 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7033(3) 0.2662(2) 0.27042(19) 0.0230(7) Uani 1 1 d . . . . .
H2 H 0.7715 0.2461 0.2527 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7010(3) 0.2601(2) 0.3416(2) 0.0258(8) Uani 1 1 d . . . . .
H3 H 0.7688 0.2370 0.3745 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5988(3) 0.2880(2) 0.36483(19) 0.0242(7) Uani 1 1 d . . . . .
H4 H 0.5952 0.2842 0.4141 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5014(3) 0.32162(18) 0.31607(18) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.3881(3) 0.34870(19) 0.33668(18) 0.0187(7) Uani 1 1 d . . . . .
C7 C 0.3553(3) 0.3490(2) 0.40337(19) 0.0232(7) Uani 1 1 d . . . . .
H7 H 0.4037 0.3314 0.4480 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2375(3) 0.3804(2) 0.39048(19) 0.0232(7) Uani 1 1 d . . . . .
H8 H 0.1893 0.3894 0.4256 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4260(3) 0.6040(2) 0.08606(19) 0.0208(7) Uani 1 1 d . . . . .
H9 H 0.4432 0.5675 0.0519 0.025 Uiso 1 1 calc R U . . .
C10 C 0.4795(3) 0.6771(2) 0.08797(19) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.5303 0.6907 0.0553 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4577(3) 0.7301(2) 0.1384(2) 0.0247(8) Uani 1 1 d . . . . .
H11 H 0.4962 0.7802 0.1425 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3793(3) 0.7094(2) 0.18301(19) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.3610 0.7454 0.2174 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3274(3) 0.63463(19) 0.17655(17) 0.0163(6) Uani 1 1 d . . . . .
C14 C 0.2430(3) 0.60948(18) 0.22180(17) 0.0148(6) Uani 1 1 d . . . . .
C15 C 0.1771(3) 0.65233(19) 0.26406(17) 0.0171(6) Uani 1 1 d . . . . .
H15 H 0.1788 0.7073 0.2724 0.021 Uiso 1 1 calc R U . . .
C16 C 0.1090(3) 0.59628(19) 0.29062(18) 0.0179(7) Uani 1 1 d . . . . .
H16 H 0.0534 0.6061 0.3215 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2411(3) 0.43919(19) -0.02009(18) 0.0193(7) Uani 1 1 d . . . . .
H17 H 0.3248 0.4568 -0.0130 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1760(3) 0.4267(2) -0.09003(18) 0.0227(7) Uani 1 1 d . . . . .
H18 H 0.2139 0.4355 -0.1297 0.027 Uiso 1 1 calc R U . . .
C19 C 0.0539(3) 0.4011(2) -0.1001(2) 0.0253(8) Uani 1 1 d . . . . .
H19 H 0.0061 0.3925 -0.1473 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0022(3) 0.3881(2) -0.04146(19) 0.0238(7) Uani 1 1 d . . . . .
H20 H -0.0811 0.3697 -0.0477 0.029 Uiso 1 1 calc R U . . .
C21 C 0.0735(3) 0.40221(18) 0.02717(18) 0.0175(6) Uani 1 1 d . . . . .
C22 C 0.0234(3) 0.39344(18) 0.09170(18) 0.0165(6) Uani 1 1 d . . . . .
C23 C -0.0987(3) 0.3841(2) 0.1017(2) 0.0223(7) Uani 1 1 d . . . . .
H23 H -0.1718 0.3738 0.0661 0.027 Uiso 1 1 calc R U . . .
C24 C -0.0893(3) 0.3929(2) 0.1745(2) 0.0212(7) Uani 1 1 d . . . . .
H24 H -0.1566 0.3905 0.1985 0.025 Uiso 1 1 calc R U . . .
C25 C 0.3549(3) 0.26360(18) 0.07616(17) 0.0166(6) Uani 1 1 d . . . . .
C26 C 0.2985(3) 0.18750(18) 0.04415(17) 0.0170(6) Uani 1 1 d . . . . .
C27 C 0.1892(3) 0.1584(2) 0.06143(18) 0.0226(7) Uani 1 1 d . . . . .
H27 H 0.1484 0.1870 0.0924 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1409(3) 0.0866(2) 0.0325(2) 0.0281(8) Uani 1 1 d . . . . .
H28 H 0.0671 0.0664 0.0441 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1988(4) 0.0455(2) -0.0120(2) 0.0319(9) Uani 1 1 d . . . . .
H29 H 0.1648 -0.0030 -0.0314 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3072(3) 0.0738(2) -0.0295(2) 0.0284(8) Uani 1 1 d . . . . .
H30 H 0.3473 0.0450 -0.0607 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3563(3) 0.1449(2) -0.00066(18) 0.0216(7) Uani 1 1 d . . . . .
H31 H 0.4308 0.1643 -0.0121 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5975(3) 0.51434(18) 0.24871(17) 0.0163(6) Uani 1 1 d . . . . .
C33 C 0.6541(3) 0.57183(18) 0.30636(17) 0.0151(6) Uani 1 1 d . . . . .
C34 C 0.5785(3) 0.61693(19) 0.34055(18) 0.0188(7) Uani 1 1 d . . . . .
H34 H 0.4907 0.6102 0.3284 0.023 Uiso 1 1 calc R U . . .
C35 C 0.6304(3) 0.6713(2) 0.39194(19) 0.0231(7) Uani 1 1 d . . . . .
H35 H 0.5779 0.7029 0.4139 0.028 Uiso 1 1 calc R U . . .
C36 C 0.7582(3) 0.6801(2) 0.41166(18) 0.0235(7) Uani 1 1 d . . . . .
H36 H 0.7937 0.7172 0.4474 0.028 Uiso 1 1 calc R U . . .
C37 C 0.8338(3) 0.6345(2) 0.37888(19) 0.0257(8) Uani 1 1 d . . . . .
H37 H 0.9218 0.6396 0.3929 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7826(3) 0.58112(19) 0.32564(19) 0.0202(7) Uani 1 1 d . . . . .
H38 H 0.8352 0.5511 0.3025 0.024 Uiso 1 1 calc R U . . .
N1 N 0.5043(2) 0.33038(15) 0.24564(15) 0.0167(6) Uani 1 1 d . . . . .
N2 N 0.2948(2) 0.37754(15) 0.28568(14) 0.0157(5) Uani 1 1 d . . . . .
N3 N 0.2015(2) 0.39648(16) 0.31969(15) 0.0173(6) Uani 1 1 d . . . . .
N4 N 0.3520(2) 0.58116(16) 0.12882(14) 0.0174(6) Uani 1 1 d . . . . .
N5 N 0.2172(2) 0.53320(16) 0.22320(14) 0.0165(5) Uani 1 1 d . . . . .
N6 N 0.1336(2) 0.52526(15) 0.26598(14) 0.0158(5) Uani 1 1 d . . . . .
N7 N 0.1930(2) 0.42793(15) 0.03786(14) 0.0160(5) Uani 1 1 d . . . . .
N8 N 0.1015(2) 0.40522(16) 0.15538(15) 0.0173(6) Uani 1 1 d . . . . .
N9 N 0.0318(2) 0.40543(16) 0.20633(15) 0.0184(6) Uani 1 1 d . . . . .
O1 O 0.3016(2) 0.29982(13) 0.11911(12) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.4532(2) 0.28581(14) 0.05837(12) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.48425(19) 0.49618(13) 0.24641(12) 0.0170(5) Uani 1 1 d . . . . .
O4 O 0.6611(2) 0.48946(14) 0.20635(13) 0.0224(5) Uani 1 1 d . . . . .
O5 O 0.4864(2) 0.43065(14) 0.10078(13) 0.0170(5) Uani 1 1 d D . . . .
Tb1 Tb 0.32852(2) 0.42789(2) 0.16933(2) 0.01275(5) Uani 1 1 d . . . . .
H5B H 0.549(2) 0.446(2) 0.1303(16) 0.021(10) Uiso 1 1 d D . . . .
H5A H 0.491(4) 0.3840(14) 0.089(3) 0.056(16) Uiso 1 1 d 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
B1 N6 1.541(5) . ?
B1 N9 1.544(5) . ?
B1 N3 1.545(4) . ?
B1 H1A 1.0000 . ?
C1 N1 1.336(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.358(4) . ?
C5 C6 1.458(4) . ?
C6 N2 1.346(4) . ?
C6 C7 1.394(5) . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.350(4) . ?
C8 H8 0.9500 . ?
C9 N4 1.328(4) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 N4 1.356(4) . ?
C13 C14 1.460(4) . ?
C14 N5 1.333(4) . ?
C14 C15 1.400(4) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 N6 1.348(4) . ?
C16 H16 0.9500 . ?
C17 N7 1.337(4) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
C21 N7 1.357(4) . ?
C21 C22 1.459(5) . ?
C22 N8 1.343(4) . ?
C22 C23 1.404(4) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9500 . ?
C24 N9 1.356(4) . ?
C24 H24 0.9500 . ?
C25 O2 1.257(4) . ?
C25 O1 1.265(4) . ?
C25 C26 1.510(4) . ?
C26 C31 1.376(4) . ?
C26 C27 1.402(4) . ?
C27 C28 1.400(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.359(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O4 1.250(4) . ?
C32 O3 1.274(3) . ?
C32 C33 1.504(4) . ?
C33 C38 1.390(4) . ?
C33 C34 1.392(4) . ?
C34 C35 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N1 Tb1 2.722(3) . ?
N2 N3 1.364(3) . ?
N2 Tb1 2.479(3) . ?
N4 Tb1 2.754(3) . ?
N5 N6 1.359(3) . ?
N5 Tb1 2.513(3) . ?
N7 Tb1 2.626(3) . ?
N8 N9 1.360(4) . ?
N8 Tb1 2.482(2) . ?
O1 Tb1 2.378(2) . ?
O3 Tb1 2.316(2) . ?
O5 Tb1 2.385(2) . ?
O5 H5B 0.832(18) . ?
O5 H5A 0.834(19) . ?

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
N6 B1 N9 107.4(3) . . ?
N6 B1 N3 106.4(2) . . ?
N9 B1 N3 110.5(3) . . ?
N6 B1 H1A 110.8 . . ?
N9 B1 H1A 110.8 . . ?
N3 B1 H1A 110.8 . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 115.7(3) . . ?
C4 C5 C6 122.2(3) . . ?
N2 C6 C7 110.5(3) . . ?
N2 C6 C5 118.9(3) . . ?
C7 C6 C5 130.5(3) . . ?
C8 C7 C6 104.9(3) . . ?
C8 C7 H7 127.6 . . ?
C6 C7 H7 127.6 . . ?
N3 C8 C7 108.7(3) . . ?
N3 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
N4 C9 C10 124.4(3) . . ?
N4 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 119.1(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
N4 C13 C12 122.6(3) . . ?
N4 C13 C14 116.2(3) . . ?
C12 C13 C14 121.1(3) . . ?
N5 C14 C15 111.1(3) . . ?
N5 C14 C13 117.6(3) . . ?
C15 C14 C13 131.3(3) . . ?
C16 C15 C14 103.8(3) . . ?
C16 C15 H15 128.1 . . ?
C14 C15 H15 128.1 . . ?
N6 C16 C15 109.3(3) . . ?
N6 C16 H16 125.3 . . ?
C15 C16 H16 125.3 . . ?
N7 C17 C18 123.9(3) . . ?
N7 C17 H17 118.0 . . ?
C18 C17 H17 118.0 . . ?
C19 C18 C17 117.8(3) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N7 C21 C20 121.9(3) . . ?
N7 C21 C22 115.8(3) . . ?
C20 C21 C22 122.3(3) . . ?
N8 C22 C23 109.8(3) . . ?
N8 C22 C21 117.5(3) . . ?
C23 C22 C21 132.2(3) . . ?
C24 C23 C22 104.9(3) . . ?
C24 C23 H23 127.5 . . ?
C22 C23 H23 127.5 . . ?
N9 C24 C23 108.8(3) . . ?
N9 C24 H24 125.6 . . ?
C23 C24 H24 125.6 . . ?
O2 C25 O1 124.8(3) . . ?
O2 C25 C26 116.9(3) . . ?
O1 C25 C26 118.3(3) . . ?
C31 C26 C27 119.4(3) . . ?
C31 C26 C25 120.0(3) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C30 120.9(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
O4 C32 O3 124.9(3) . . ?
O4 C32 C33 119.5(3) . . ?
O3 C32 C33 115.5(3) . . ?
C38 C33 C34 119.2(3) . . ?
C38 C33 C32 120.3(3) . . ?
C34 C33 C32 120.5(3) . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C33 C38 H38 120.1 . . ?
C1 N1 C5 117.2(3) . . ?
C1 N1 Tb1 126.1(2) . . ?
C5 N1 Tb1 115.55(19) . . ?
C6 N2 N3 106.1(3) . . ?
C6 N2 Tb1 122.4(2) . . ?
N3 N2 Tb1 127.9(2) . . ?
C8 N3 N2 109.8(3) . . ?
C8 N3 B1 128.8(3) . . ?
N2 N3 B1 120.6(3) . . ?
C9 N4 C13 116.8(3) . . ?
C9 N4 Tb1 123.9(2) . . ?
C13 N4 Tb1 114.0(2) . . ?
C14 N5 N6 106.5(2) . . ?
C14 N5 Tb1 124.41(19) . . ?
N6 N5 Tb1 128.6(2) . . ?
C16 N6 N5 109.4(3) . . ?
C16 N6 B1 131.2(3) . . ?
N5 N6 B1 119.4(3) . . ?
C17 N7 C21 117.6(3) . . ?
C17 N7 Tb1 123.0(2) . . ?
C21 N7 Tb1 118.4(2) . . ?
C22 N8 N9 107.3(2) . . ?
C22 N8 Tb1 123.6(2) . . ?
N9 N8 Tb1 129.1(2) . . ?
C24 N9 N8 109.2(3) . . ?
C24 N9 B1 128.7(3) . . ?
N8 N9 B1 118.9(2) . . ?
C25 O1 Tb1 132.4(2) . . ?
C32 O3 Tb1 136.7(2) . . ?
Tb1 O5 H5B 103(3) . . ?
Tb1 O5 H5A 103(3) . . ?
H5B O5 H5A 114(4) . . ?
O3 Tb1 O1 136.78(7) . . ?
O3 Tb1 O5 79.19(8) . . ?
O1 Tb1 O5 80.80(8) . . ?
O3 Tb1 N2 80.71(8) . . ?
O1 Tb1 N2 90.70(8) . . ?
O5 Tb1 N2 139.69(8) . . ?
O3 Tb1 N8 137.33(8) . . ?
O1 Tb1 N8 77.18(8) . . ?
O5 Tb1 N8 140.96(9) . . ?
N2 Tb1 N8 72.68(9) . . ?
O3 Tb1 N5 74.90(8) . . ?
O1 Tb1 N5 142.33(8) . . ?
O5 Tb1 N5 133.19(8) . . ?
N2 Tb1 N5 72.72(9) . . ?
N8 Tb1 N5 65.74(8) . . ?
O3 Tb1 N7 142.72(8) . . ?
O1 Tb1 N7 67.66(8) . . ?
O5 Tb1 N7 78.91(8) . . ?
N2 Tb1 N7 133.69(8) . . ?
N8 Tb1 N7 63.02(9) . . ?
N5 Tb1 N7 99.41(8) . . ?
O3 Tb1 N1 68.00(8) . . ?
O1 Tb1 N1 70.53(8) . . ?
O5 Tb1 N1 77.81(8) . . ?
N2 Tb1 N1 62.30(8) . . ?
N8 Tb1 N1 122.95(8) . . ?
N5 Tb1 N1 124.77(8) . . ?
N7 Tb1 N1 134.62(8) . . ?
O3 Tb1 N4 66.39(8) . . ?
O1 Tb1 N4 140.39(8) . . ?
O5 Tb1 N4 72.83(8) . . ?
N2 Tb1 N4 128.36(8) . . ?
N8 Tb1 N4 105.68(8) . . ?
N5 Tb1 N4 61.24(8) . . ?
N7 Tb1 N4 78.48(8) . . ?
N1 Tb1 N4 129.18(8) . . ?

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
N1 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 1.8(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 N1 -2.0(5) . . . . ?
C3 C4 C5 C6 176.9(3) . . . . ?
N1 C5 C6 N2 2.0(4) . . . . ?
C4 C5 C6 N2 -177.0(3) . . . . ?
N1 C5 C6 C7 -179.4(3) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
N2 C6 C7 C8 -0.7(4) . . . . ?
C5 C6 C7 C8 -179.3(3) . . . . ?
C6 C7 C8 N3 1.1(4) . . . . ?
N4 C9 C10 C11 1.5(5) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C11 C12 C13 N4 0.7(5) . . . . ?
C11 C12 C13 C14 -179.5(3) . . . . ?
N4 C13 C14 N5 13.1(4) . . . . ?
C12 C13 C14 N5 -166.6(3) . . . . ?
N4 C13 C14 C15 -164.1(3) . . . . ?
C12 C13 C14 C15 16.2(5) . . . . ?
N5 C14 C15 C16 -0.4(4) . . . . ?
C13 C14 C15 C16 176.9(3) . . . . ?
C14 C15 C16 N6 0.3(4) . . . . ?
N7 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 N7 -0.5(5) . . . . ?
C19 C20 C21 C22 177.0(3) . . . . ?
N7 C21 C22 N8 -5.2(4) . . . . ?
C20 C21 C22 N8 177.2(3) . . . . ?
N7 C21 C22 C23 165.4(3) . . . . ?
C20 C21 C22 C23 -12.2(6) . . . . ?
N8 C22 C23 C24 1.5(4) . . . . ?
C21 C22 C23 C24 -169.7(3) . . . . ?
C22 C23 C24 N9 -1.0(4) . . . . ?
O2 C25 C26 C31 1.7(4) . . . . ?
O1 C25 C26 C31 -177.6(3) . . . . ?
O2 C25 C26 C27 179.7(3) . . . . ?
O1 C25 C26 C27 0.5(4) . . . . ?
C31 C26 C27 C28 -0.2(5) . . . . ?
C25 C26 C27 C28 -178.2(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C27 C26 C31 C30 0.6(5) . . . . ?
C25 C26 C31 C30 178.6(3) . . . . ?
C29 C30 C31 C26 -0.6(5) . . . . ?
O4 C32 C33 C38 -17.6(5) . . . . ?
O3 C32 C33 C38 164.0(3) . . . . ?
O4 C32 C33 C34 161.8(3) . . . . ?
O3 C32 C33 C34 -16.6(4) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
C32 C33 C34 C35 -178.1(3) . . . . ?
C33 C34 C35 C36 -1.9(5) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C37 C38 C33 -1.8(5) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
C32 C33 C38 C37 179.9(3) . . . . ?
C2 C1 N1 C5 -0.7(5) . . . . ?
C2 C1 N1 Tb1 166.4(2) . . . . ?
C4 C5 N1 C1 2.4(5) . . . . ?
C6 C5 N1 C1 -176.6(3) . . . . ?
C4 C5 N1 Tb1 -166.1(3) . . . . ?
C6 C5 N1 Tb1 14.9(3) . . . . ?
C7 C6 N2 N3 0.0(4) . . . . ?
C5 C6 N2 N3 178.8(3) . . . . ?
C7 C6 N2 Tb1 160.2(2) . . . . ?
C5 C6 N2 Tb1 -20.9(4) . . . . ?
C7 C8 N3 N2 -1.2(4) . . . . ?
C7 C8 N3 B1 -170.2(3) . . . . ?
C6 N2 N3 C8 0.7(3) . . . . ?
Tb1 N2 N3 C8 -158.1(2) . . . . ?
C6 N2 N3 B1 170.8(3) . . . . ?
Tb1 N2 N3 B1 12.0(4) . . . . ?
N6 B1 N3 C8 101.2(4) . . . . ?
N9 B1 N3 C8 -142.5(3) . . . . ?
N6 B1 N3 N2 -66.8(4) . . . . ?
N9 B1 N3 N2 49.5(4) . . . . ?
C10 C9 N4 C13 0.9(5) . . . . ?
C10 C9 N4 Tb1 -151.7(3) . . . . ?
C12 C13 N4 C9 -2.0(5) . . . . ?
C14 C13 N4 C9 178.3(3) . . . . ?
C12 C13 N4 Tb1 153.3(3) . . . . ?
C14 C13 N4 Tb1 -26.4(3) . . . . ?
C15 C14 N5 N6 0.3(3) . . . . ?
C13 C14 N5 N6 -177.4(3) . . . . ?
C15 C14 N5 Tb1 -172.2(2) . . . . ?
C13 C14 N5 Tb1 10.1(4) . . . . ?
C15 C16 N6 N5 -0.1(4) . . . . ?
C15 C16 N6 B1 178.3(3) . . . . ?
C14 N5 N6 C16 -0.2(3) . . . . ?
Tb1 N5 N6 C16 172.0(2) . . . . ?
C14 N5 N6 B1 -178.8(3) . . . . ?
Tb1 N5 N6 B1 -6.6(4) . . . . ?
N9 B1 N6 C16 126.3(3) . . . . ?
N3 B1 N6 C16 -115.4(3) . . . . ?
N9 B1 N6 N5 -55.5(3) . . . . ?
N3 B1 N6 N5 62.8(4) . . . . ?
C18 C17 N7 C21 0.5(5) . . . . ?
C18 C17 N7 Tb1 168.9(2) . . . . ?
C20 C21 N7 C17 -0.3(5) . . . . ?
C22 C21 N7 C17 -177.9(3) . . . . ?
C20 C21 N7 Tb1 -169.2(2) . . . . ?
C22 C21 N7 Tb1 13.2(3) . . . . ?
C23 C22 N8 N9 -1.4(4) . . . . ?
C21 C22 N8 N9 171.2(3) . . . . ?
C23 C22 N8 Tb1 -178.8(2) . . . . ?
C21 C22 N8 Tb1 -6.2(4) . . . . ?
C23 C24 N9 N8 0.2(4) . . . . ?
C23 C24 N9 B1 159.4(3) . . . . ?
C22 N8 N9 C24 0.7(4) . . . . ?
Tb1 N8 N9 C24 178.0(2) . . . . ?
C22 N8 N9 B1 -160.8(3) . . . . ?
Tb1 N8 N9 B1 16.4(4) . . . . ?
N6 B1 N9 C24 -106.7(4) . . . . ?
N3 B1 N9 C24 137.7(3) . . . . ?
N6 B1 N9 N8 50.8(4) . . . . ?
N3 B1 N9 N8 -64.8(4) . . . . ?
O2 C25 O1 Tb1 12.1(5) . . . . ?
C26 C25 O1 Tb1 -168.72(19) . . . . ?
O4 C32 O3 Tb1 -7.7(5) . . . . ?
C33 C32 O3 Tb1 170.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2 0.834(19) 1.79(2) 2.601(3) 164(5) .
O5 H5B O4 0.832(18) 1.84(2) 2.662(3) 167(4) .

_refine_diff_density_max         1.620
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.141


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_12mz339_0m
_database_code_depnum_ccdc_archive 'CCDC 1518619'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_12mz339_0m          
;
PROBLEM: Check Calcd Residual Density  0.64A From     Eu1       4.79 eA-3   
RESPONSE:  A larger than expected residual density peak is observed. The 
structure was checked for twinning, wrongly assigned atom types, or 
structure modeling errors. No twinning is merohedric or non-merohedric 
twinning was observed. The nature of the Eu ion (located close to the 
large difference density peak) is confirmed by the synthesis and other 
analysis data. The structural model exhibits disorder of solvate molecules, 
which was carefully modeled. Changes to the solvate model did not affect 
the largest difference density peaks. The validity of the overall 
structure is not affected by the larger than usual difference density peak 
close to the heaviest atom. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H48 B2 Eu2 N18 O10, 6(C H4 O), 0.968(H2 O)'
_chemical_formula_sum            'C66 H73.94 B2 Eu2 N18 O16.97'
_chemical_formula_weight         1718.41

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.4495(18)
_cell_length_b                   13.516(3)
_cell_length_c                   13.5291(19)
_cell_angle_alpha                111.528(3)
_cell_angle_beta                 116.559(2)
_cell_angle_gamma                94.384(3)
_cell_volume                     1813.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9276
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      31.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             867.7
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.793
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5699
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24578
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.692
_diffrn_reflns_theta_max         31.749
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11083
_reflns_number_gt                9961
_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       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_reduction        'SAINT, V7.66A (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
Crystals rapidly desolvate upon being taken out of solution and break apart 
within seconds to less than a minute. 
Methanol solvate molecules are disordered over two alternative sets of 
positions. One set is associated with the presence of a water molecule. 
The other misses that water molecule. The disorder extends to one of the 
keto oxygen atoms of the bridging ligand, and to the H atom of one of 
the coordinated methanol OH groups. For all disordered methanol molecules
the C-O distances were restrained to be similar, and Uij components of 
all disordered atoms were restrained to be similar for disordered methanol 
and water atoms closer to each other than 1.7 Angstroms. The disordered 
keto atoms were constrained to have identical ADPs, and to be close to 
isotropic, and their C-O distances were restrained to be similar. Water 
and hydroxyl H atom positions were restrained based on hydrogen 
bonding considerations. The occupancy ratio between the two sets of 
solvate molecules refined to 0.514(6) to 0.468(6). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+4.8167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11083
_refine_ls_number_parameters     545
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.129
_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 0.28610(2) 0.75045(2) 0.03858(2) 0.02269(5) Uani 1 1 d . . . . .
O1 O 0.2657(2) 0.75640(19) 0.2021(2) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.1858(9) 0.8220(9) 0.3265(12) 0.0410(17) Uani 0.514(6) 1 d D U P A 1
O2B O 0.1989(10) 0.7838(9) 0.3289(13) 0.0410(17) Uani 0.486(6) 1 d D U P A 2
O3 O 0.3394(2) 0.9387(2) 0.1643(2) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.3789(4) 1.1154(2) 0.2839(3) 0.0490(9) Uani 1 1 d . . . . .
O5 O 0.0922(2) 0.5942(2) -0.1103(3) 0.0371(6) Uani 1 1 d . . . . .
H5A H 0.0954 0.5520 -0.1723 0.056 Uiso 0.514(6) 1 d R U P A 1
H5B H 0.0540 0.6106 -0.1688 0.056 Uiso 0.486(6) 1 d R U P A 2
O6 O 0.0466(7) 0.7348(7) 0.3922(7) 0.0468(17) Uani 0.514(6) 1 d D . P A 1
H6A H 0.0938 0.7500 0.3676 0.070 Uiso 0.514(6) 1 d R U P A 1
C31 C -0.0547(13) 0.7803(13) 0.3581(18) 0.060(4) Uani 0.514(6) 1 d D . P A 1
H31A H -0.0247 0.8608 0.4101 0.090 Uiso 0.514(6) 1 calc R U P A 1
H31B H -0.1184 0.7471 0.3695 0.090 Uiso 0.514(6) 1 calc R U P A 1
H31C H -0.0914 0.7645 0.2711 0.090 Uiso 0.514(6) 1 calc R U P A 1
O6B O 0.0533(8) 0.8194(10) 0.4278(8) 0.078(3) Uani 0.486(6) 1 d D . P A 2
H6B H 0.0991 0.8355 0.4022 0.117 Uiso 0.486(6) 1 d R U P A 2
C31B C -0.0601(15) 0.7434(18) 0.3225(19) 0.091(9) Uani 0.486(6) 1 d D . P A 2
H31D H -0.1095 0.7103 0.3482 0.136 Uiso 0.486(6) 1 calc R U P A 2
H31E H -0.0420 0.6848 0.2687 0.136 Uiso 0.486(6) 1 calc R U P A 2
H31F H -0.1078 0.7823 0.2774 0.136 Uiso 0.486(6) 1 calc R U P A 2
O7 O -0.0108(7) 0.5228(6) 0.3471(6) 0.0528(18) Uani 0.514(6) 1 d D U P A 1
H7C H 0.0115 0.5885 0.3595 0.079 Uiso 0.514(6) 1 calc R U P A 1
C32 C 0.0928(15) 0.4976(15) 0.4244(15) 0.090(5) Uani 0.514(6) 1 d D U P A 1
H32A H 0.1294 0.5532 0.5105 0.135 Uiso 0.514(6) 1 calc R U P A 1
H32B H 0.1559 0.4984 0.4000 0.135 Uiso 0.514(6) 1 calc R U P A 1
H32C H 0.0649 0.4238 0.4163 0.135 Uiso 0.514(6) 1 calc R U P A 1
O7B O 0.0627(13) 0.4450(10) 0.3365(12) 0.142(6) Uani 0.486(6) 1 d D U P A 2
H7B H 0.1361 0.4678 0.3528 0.213 Uiso 0.486(6) 1 calc DR U P A 2
C32B C 0.043(2) 0.523(2) 0.426(2) 0.161(9) Uani 0.486(6) 1 d D U P A 2
H32D H -0.0471 0.5050 0.3974 0.242 Uiso 0.486(6) 1 calc R U P A 2
H32E H 0.0718 0.5978 0.4373 0.242 Uiso 0.486(6) 1 calc R U P A 2
H32F H 0.0892 0.5195 0.5046 0.242 Uiso 0.486(6) 1 calc R U P A 2
O8B O 0.5643(11) 0.6957(7) 0.5169(8) 0.089(3) Uani 0.486(6) 1 d D U P A 2
H8B H 0.5832 0.7624 0.5684 0.133 Uiso 0.486(6) 1 d DR U P A 2
C33B C 0.6512(18) 0.6453(11) 0.5746(13) 0.104(5) Uani 0.486(6) 1 d D U P A 2
H33D H 0.7302 0.6694 0.5791 0.156 Uiso 0.486(6) 1 calc R U P A 2
H33E H 0.6172 0.5643 0.5265 0.156 Uiso 0.486(6) 1 calc R U P A 2
H33F H 0.6666 0.6671 0.6584 0.156 Uiso 0.486(6) 1 calc R U P A 2
O9 O 0.2897(14) 0.6054(12) 0.3975(15) 0.171(7) Uani 0.486(6) 1 d D U P A 2
H9A H 0.3691 0.6255 0.4292 0.257 Uiso 0.486(6) 1 d DR U P A 2
H9B H 0.2644 0.6568 0.3762 0.257 Uiso 0.486(6) 1 d DR U P A 2
O8 O 0.555(2) 0.6628(13) 0.5983(16) 0.183(7) Uani 0.514(6) 1 d D U P A 1
H8A H 0.5885 0.7314 0.6287 0.274 Uiso 0.514(6) 1 d R U P A 1
C33 C 0.457(2) 0.6273(16) 0.4755(17) 0.140(6) Uani 0.514(6) 1 d D U P A 1
H33A H 0.4572 0.5548 0.4222 0.210 Uiso 0.514(6) 1 calc R U P A 1
H33B H 0.4703 0.6815 0.4467 0.210 Uiso 0.514(6) 1 calc R U P A 1
H33C H 0.3768 0.6212 0.4722 0.210 Uiso 0.514(6) 1 calc R U P A 1
N1 N 0.4475(3) 0.8307(2) -0.0910(3) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.4558(3) 0.8304(2) 0.0124(3) 0.0246(5) Uani 1 1 d . . . . .
N3 N 0.5295(3) 0.8146(2) 0.2217(3) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.2137(3) 0.7773(3) -0.2321(3) 0.0269(6) Uani 1 1 d . . . . .
N5 N 0.1818(3) 0.7898(2) -0.1440(3) 0.0255(6) Uani 1 1 d . . . . .
N6 N 0.0761(3) 0.8155(3) -0.0052(3) 0.0269(6) Uani 1 1 d . . . . .
N7 N 0.3258(3) 0.6308(3) -0.2187(3) 0.0299(6) Uani 1 1 d . . . . .
N8 N 0.3162(3) 0.6167(2) -0.1287(3) 0.0284(6) Uani 1 1 d . . . . .
N9 N 0.3226(3) 0.5592(2) 0.0442(3) 0.0280(6) Uani 1 1 d . . . . .
C1 C 0.5557(3) 0.8950(3) -0.0622(3) 0.0272(7) Uani 1 1 d . . . . .
H1 H 0.5722 0.9092 -0.1185 0.033 Uiso 1 1 calc R U . . .
C2 C 0.6382(3) 0.9366(3) 0.0635(3) 0.0263(6) Uani 1 1 d . . . . .
H2 H 0.7214 0.9844 0.1105 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5720(3) 0.8928(3) 0.1062(3) 0.0249(6) Uani 1 1 d . . . . .
C4 C 0.6109(3) 0.8894(3) 0.2240(3) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.7280(3) 0.9533(3) 0.3298(3) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.7829 1.0062 0.3299 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7626(3) 0.9379(4) 0.4350(4) 0.0354(8) Uani 1 1 d . . . . .
H6 H 0.8413 0.9809 0.5083 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6819(3) 0.8598(3) 0.4320(3) 0.0319(8) Uani 1 1 d . . . . .
H7 H 0.7048 0.8463 0.5020 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5660(3) 0.8012(3) 0.3241(3) 0.0271(7) Uani 1 1 d . . . . .
H8 H 0.5097 0.7486 0.3229 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1264(3) 0.7961(3) -0.3220(3) 0.0311(7) Uani 1 1 d . . . . .
H9 H 0.1268 0.7916 -0.3936 0.037 Uiso 1 1 calc R U . . .
C10 C 0.0363(3) 0.8230(3) -0.2926(3) 0.0321(8) Uani 1 1 d . . . . .
H10 H -0.0360 0.8413 -0.3382 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0748(3) 0.8175(3) -0.1807(3) 0.0265(7) Uani 1 1 d . . . . .
C12 C 0.0173(3) 0.8347(3) -0.1048(3) 0.0269(7) Uani 1 1 d . . . . .
C13 C -0.0923(4) 0.8667(4) -0.1348(4) 0.0352(8) Uani 1 1 d . . . . .
H13 H -0.1318 0.8787 -0.2062 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1431(4) 0.8811(4) -0.0601(4) 0.0403(9) Uani 1 1 d . . . . .
H14 H -0.2176 0.9032 -0.0790 0.048 Uiso 1 1 calc R U . . .
C15 C -0.0836(3) 0.8625(4) 0.0424(4) 0.0344(8) Uani 1 1 d . . . . .
H15 H -0.1160 0.8719 0.0958 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0246(3) 0.8299(3) 0.0659(3) 0.0313(7) Uani 1 1 d . . . . .
H16 H 0.0648 0.8169 0.1365 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3447(4) 0.5396(3) -0.2870(4) 0.0354(8) Uani 1 1 d . . . . .
H17 H 0.3548 0.5294 -0.3553 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3468(4) 0.4646(3) -0.2412(4) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.3569 0.3926 -0.2713 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3308(3) 0.5166(3) -0.1400(3) 0.0288(7) Uani 1 1 d . . . . .
C20 C 0.3323(3) 0.4834(3) -0.0480(3) 0.0285(7) Uani 1 1 d . . . . .
C21 C 0.3455(3) 0.3799(3) -0.0540(4) 0.0360(9) Uani 1 1 d . . . . .
H21 H 0.3557 0.3295 -0.1176 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3434(4) 0.3520(3) 0.0335(4) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.3515 0.2818 0.0305 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3293(4) 0.4269(3) 0.1255(4) 0.0372(9) Uani 1 1 d . . . . .
H23 H 0.3266 0.4090 0.1863 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3190(3) 0.5293(3) 0.1271(4) 0.0324(8) Uani 1 1 d . . . . .
H24 H 0.3089 0.5807 0.1902 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4510(3) 0.9166(3) 0.5158(3) 0.0235(6) Uani 1 1 d . . . . .
H25 H 0.4164 0.8589 0.5264 0.028 Uiso 1 1 calc R U . . .
C26 C 0.3895(3) 0.9162(3) 0.4001(3) 0.0241(6) Uani 1 1 d . . . . .
C27 C 0.4389(3) 1.0018(3) 0.3840(3) 0.0222(6) Uani 1 1 d . . . . .
C28 C 0.2727(3) 0.8199(3) 0.3024(3) 0.0306(7) Uani 1 1 d D . . . .
C29 C 0.3797(3) 1.0188(3) 0.2684(3) 0.0244(6) Uani 1 1 d . . . . .
C30 C -0.0006(9) 0.5546(6) -0.0956(8) 0.098(3) Uani 1 1 d . . . . .
H30A H 0.0332 0.5724 -0.0084 0.118 Uiso 1 1 calc R U . . .
H30B H -0.0339 0.4738 -0.1461 0.118 Uiso 1 1 calc R U . . .
H30C H -0.0680 0.5890 -0.1219 0.118 Uiso 1 1 calc R U . . .
B1 B 0.3344(4) 0.7460(4) -0.2188(4) 0.0289(8) Uani 1 1 d . . . . .
H1A H 0.3469 0.7449 -0.2872 0.035 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
Eu1 O1 2.311(2) . ?
Eu1 O3 2.315(2) . ?
Eu1 O5 2.468(3) . ?
Eu1 N5 2.504(3) . ?
Eu1 N2 2.521(3) . ?
Eu1 N8 2.528(3) . ?
Eu1 N9 2.680(3) . ?
Eu1 N6 2.704(3) . ?
Eu1 N3 2.717(3) . ?
Eu1 H5B 2.7962 . ?
O1 C28 1.271(4) . ?
O2 C28 1.261(9) . ?
O2B C28 1.251(10) . ?
O3 C29 1.255(4) . ?
O4 C29 1.245(4) . ?
O5 C30 1.361(7) . ?
O5 H5A 0.8440 . ?
O5 H5B 0.8420 . ?
O6 C31 1.409(12) . ?
O6 H6A 0.8400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6B C31B 1.409(13) . ?
O6B H6B 0.8401 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
O7 C32 1.412(10) . ?
O7 H7C 0.8400 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O7B C32B 1.417(15) . ?
O7B H7B 0.8400 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O8B C33B 1.412(13) . ?
O8B H8B 0.8440 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
O9 H9A 0.8534 . ?
O9 H9B 0.8739 . ?
O8 C33 1.411(14) . ?
O8 H8A 0.8430 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1 C1 1.351(5) . ?
N1 N2 1.358(4) . ?
N1 B1 1.552(5) . ?
N2 C3 1.342(4) . ?
N3 C8 1.339(5) . ?
N3 C4 1.357(5) . ?
N4 C9 1.346(4) . ?
N4 N5 1.376(4) . ?
N4 B1 1.542(5) . ?
N5 C11 1.335(4) . ?
N6 C16 1.344(5) . ?
N6 C12 1.350(4) . ?
N7 N8 1.352(5) . ?
N7 C17 1.353(5) . ?
N7 B1 1.553(5) . ?
N8 C19 1.341(4) . ?
N9 C24 1.341(5) . ?
N9 C20 1.355(5) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.465(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.459(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.365(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.462(6) . ?
C20 C21 1.397(5) . ?
C21 C22 1.378(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.394(5) 2_676 ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.400(5) . ?
C26 C28 1.511(5) . ?
C27 C25 1.394(5) 2_676 ?
C27 C29 1.517(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 H1A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 76.33(8) . . ?
O1 Eu1 O5 91.08(9) . . ?
O3 Eu1 O5 137.18(9) . . ?
O1 Eu1 N5 139.95(9) . . ?
O3 Eu1 N5 87.93(9) . . ?
O5 Eu1 N5 75.78(10) . . ?
O1 Eu1 N2 136.42(9) . . ?
O3 Eu1 N2 77.75(9) . . ?
O5 Eu1 N2 130.99(10) . . ?
N5 Eu1 N2 72.45(10) . . ?
O1 Eu1 N8 138.56(9) . . ?
O3 Eu1 N8 141.04(10) . . ?
O5 Eu1 N8 71.27(10) . . ?
N5 Eu1 N8 72.98(10) . . ?
N2 Eu1 N8 64.32(10) . . ?
O1 Eu1 N9 76.50(9) . . ?
O3 Eu1 N9 142.56(9) . . ?
O5 Eu1 N9 68.32(9) . . ?
N5 Eu1 N9 129.14(9) . . ?
N2 Eu1 N9 105.84(9) . . ?
N8 Eu1 N9 62.22(10) . . ?
O1 Eu1 N6 78.17(9) . . ?
O3 Eu1 N6 70.14(9) . . ?
O5 Eu1 N6 67.23(9) . . ?
N5 Eu1 N6 61.82(10) . . ?
N2 Eu1 N6 123.84(9) . . ?
N8 Eu1 N6 124.04(9) . . ?
N9 Eu1 N6 127.69(9) . . ?
O1 Eu1 N3 78.16(9) . . ?
O3 Eu1 N3 72.38(8) . . ?
O5 Eu1 N3 145.44(9) . . ?
N5 Eu1 N3 131.89(10) . . ?
N2 Eu1 N3 60.81(9) . . ?
N8 Eu1 N3 95.27(9) . . ?
N9 Eu1 N3 77.22(9) . . ?
N6 Eu1 N3 139.31(8) . . ?
O1 Eu1 H5B 103.3 . . ?
O3 Eu1 H5B 128.3 . . ?
O5 Eu1 H5B 17.0 . . ?
N5 Eu1 H5B 58.9 . . ?
N2 Eu1 H5B 120.3 . . ?
N8 Eu1 H5B 69.7 . . ?
N9 Eu1 H5B 83.0 . . ?
N6 Eu1 H5B 59.6 . . ?
N3 Eu1 H5B 159.3 . . ?
C28 O1 Eu1 144.7(2) . . ?
C29 O3 Eu1 151.0(2) . . ?
C30 O5 Eu1 130.2(4) . . ?
C30 O5 H5A 116.7 . . ?
Eu1 O5 H5A 111.4 . . ?
C30 O5 H5B 103.3 . . ?
Eu1 O5 H5B 104.2 . . ?
C31 O6 H6A 111.2 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31B O6B H6B 106.6 . . ?
O6B C31B H31D 109.5 . . ?
O6B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
O6B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32 O7 H7C 109.5 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32B O7B H7B 109.5 . . ?
O7B C32B H32D 109.5 . . ?
O7B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
O7B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33B O8B H8B 108.6 . . ?
O8B C33B H33D 109.5 . . ?
O8B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
O8B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
H9A O9 H9B 104.4 . . ?
C33 O8 H8A 107.6 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 N2 110.2(3) . . ?
C1 N1 B1 130.2(3) . . ?
N2 N1 B1 118.5(3) . . ?
C3 N2 N1 106.5(3) . . ?
C3 N2 Eu1 124.2(2) . . ?
N1 N2 Eu1 128.9(2) . . ?
C8 N3 C4 117.7(3) . . ?
C8 N3 Eu1 123.5(2) . . ?
C4 N3 Eu1 116.3(2) . . ?
C9 N4 N5 109.7(3) . . ?
C9 N4 B1 129.7(3) . . ?
N5 N4 B1 120.6(3) . . ?
C11 N5 N4 106.3(3) . . ?
C11 N5 Eu1 125.1(2) . . ?
N4 N5 Eu1 128.2(2) . . ?
C16 N6 C12 116.9(3) . . ?
C16 N6 Eu1 124.3(2) . . ?
C12 N6 Eu1 118.8(2) . . ?
N8 N7 C17 109.8(3) . . ?
N8 N7 B1 119.9(3) . . ?
C17 N7 B1 129.6(3) . . ?
C19 N8 N7 106.9(3) . . ?
C19 N8 Eu1 124.2(3) . . ?
N7 N8 Eu1 128.8(2) . . ?
C24 N9 C20 117.5(3) . . ?
C24 N9 Eu1 123.1(2) . . ?
C20 N9 Eu1 119.0(2) . . ?
N1 C1 C2 108.2(3) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.8(3) . . ?
C1 C2 H2 127.6 . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.2(3) . . ?
N2 C3 C4 116.6(3) . . ?
C2 C3 C4 132.5(3) . . ?
N3 C4 C5 122.1(3) . . ?
N3 C4 C3 115.6(3) . . ?
C5 C4 C3 122.2(3) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 118.3(4) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N3 C8 C7 123.7(4) . . ?
N3 C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N4 C9 C10 108.5(3) . . ?
N4 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
C9 C10 C11 105.0(3) . . ?
C9 C10 H10 127.5 . . ?
C11 C10 H10 127.5 . . ?
N5 C11 C10 110.5(3) . . ?
N5 C11 C12 118.4(3) . . ?
C10 C11 C12 131.1(3) . . ?
N6 C12 C13 122.3(3) . . ?
N6 C12 C11 115.7(3) . . ?
C13 C12 C11 122.0(3) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 118.6(4) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N6 C16 C15 123.9(3) . . ?
N6 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N7 C17 C18 108.4(4) . . ?
N7 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C17 C18 C19 105.3(3) . . ?
C17 C18 H18 127.4 . . ?
C19 C18 H18 127.4 . . ?
N8 C19 C18 109.6(4) . . ?
N8 C19 C20 118.1(3) . . ?
C18 C19 C20 132.3(3) . . ?
N9 C20 C21 122.0(4) . . ?
N9 C20 C19 116.3(3) . . ?
C21 C20 C19 121.7(3) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 118.2(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
N9 C24 C23 123.5(4) . . ?
N9 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C27 C25 C26 122.7(3) 2_676 . ?
C27 C25 H25 118.6 2_676 . ?
C26 C25 H25 118.6 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 C28 115.0(3) . . ?
C27 C26 C28 126.0(3) . . ?
C25 C27 C26 118.2(3) 2_676 . ?
C25 C27 C29 115.6(3) 2_676 . ?
C26 C27 C29 126.0(3) . . ?
O2B C28 O1 117.1(7) . . ?
O2 C28 O1 127.3(7) . . ?
O2B C28 C26 121.1(7) . . ?
O2 C28 C26 112.9(6) . . ?
O1 C28 C26 119.2(3) . . ?
O4 C29 O3 123.2(3) . . ?
O4 C29 C27 116.6(3) . . ?
O3 C29 C27 120.1(3) . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 B1 N1 108.9(3) . . ?
N4 B1 N7 109.1(3) . . ?
N1 B1 N7 106.5(3) . . ?
N4 B1 H1A 110.7 . . ?
N1 B1 H1A 110.7 . . ?
N7 B1 H1A 110.7 . . ?

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
C1 N1 N2 C3 -1.8(4) . . . . ?
B1 N1 N2 C3 167.3(3) . . . . ?
C1 N1 N2 Eu1 171.7(2) . . . . ?
B1 N1 N2 Eu1 -19.3(4) . . . . ?
C9 N4 N5 C11 -0.7(4) . . . . ?
B1 N4 N5 C11 179.4(3) . . . . ?
C9 N4 N5 Eu1 173.5(2) . . . . ?
B1 N4 N5 Eu1 -6.4(4) . . . . ?
C17 N7 N8 C19 0.7(4) . . . . ?
B1 N7 N8 C19 -170.3(3) . . . . ?
C17 N7 N8 Eu1 178.3(2) . . . . ?
B1 N7 N8 Eu1 7.3(4) . . . . ?
N2 N1 C1 C2 1.1(4) . . . . ?
B1 N1 C1 C2 -166.3(3) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 N2 C3 C2 1.8(4) . . . . ?
Eu1 N2 C3 C2 -172.0(2) . . . . ?
N1 N2 C3 C4 -169.7(3) . . . . ?
Eu1 N2 C3 C4 16.5(4) . . . . ?
C1 C2 C3 N2 -1.2(4) . . . . ?
C1 C2 C3 C4 168.5(3) . . . . ?
C8 N3 C4 C5 -1.8(5) . . . . ?
Eu1 N3 C4 C5 161.0(3) . . . . ?
C8 N3 C4 C3 173.9(3) . . . . ?
Eu1 N3 C4 C3 -23.3(3) . . . . ?
N2 C3 C4 N3 6.4(4) . . . . ?
C2 C3 C4 N3 -162.7(3) . . . . ?
N2 C3 C4 C5 -177.9(3) . . . . ?
C2 C3 C4 C5 13.0(6) . . . . ?
N3 C4 C5 C6 1.3(5) . . . . ?
C3 C4 C5 C6 -174.2(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C4 N3 C8 C7 0.4(5) . . . . ?
Eu1 N3 C8 C7 -161.0(3) . . . . ?
C6 C7 C8 N3 1.5(5) . . . . ?
N5 N4 C9 C10 0.9(4) . . . . ?
B1 N4 C9 C10 -179.2(4) . . . . ?
N4 C9 C10 C11 -0.8(4) . . . . ?
N4 N5 C11 C10 0.2(4) . . . . ?
Eu1 N5 C11 C10 -174.2(2) . . . . ?
N4 N5 C11 C12 179.1(3) . . . . ?
Eu1 N5 C11 C12 4.8(4) . . . . ?
C9 C10 C11 N5 0.4(4) . . . . ?
C9 C10 C11 C12 -178.4(4) . . . . ?
C16 N6 C12 C13 -0.7(5) . . . . ?
Eu1 N6 C12 C13 179.0(3) . . . . ?
C16 N6 C12 C11 -179.5(3) . . . . ?
Eu1 N6 C12 C11 0.1(4) . . . . ?
N5 C11 C12 N6 -3.0(5) . . . . ?
C10 C11 C12 N6 175.8(4) . . . . ?
N5 C11 C12 C13 178.2(4) . . . . ?
C10 C11 C12 C13 -3.1(6) . . . . ?
N6 C12 C13 C14 0.8(6) . . . . ?
C11 C12 C13 C14 179.6(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C12 N6 C16 C15 0.1(6) . . . . ?
Eu1 N6 C16 C15 -179.5(3) . . . . ?
C14 C15 C16 N6 0.3(7) . . . . ?
N8 N7 C17 C18 0.3(4) . . . . ?
B1 N7 C17 C18 170.2(3) . . . . ?
N7 C17 C18 C19 -1.2(4) . . . . ?
N7 N8 C19 C18 -1.5(4) . . . . ?
Eu1 N8 C19 C18 -179.3(2) . . . . ?
N7 N8 C19 C20 176.3(3) . . . . ?
Eu1 N8 C19 C20 -1.5(4) . . . . ?
C17 C18 C19 N8 1.7(4) . . . . ?
C17 C18 C19 C20 -175.6(4) . . . . ?
C24 N9 C20 C21 -3.6(5) . . . . ?
Eu1 N9 C20 C21 -176.9(3) . . . . ?
C24 N9 C20 C19 177.6(3) . . . . ?
Eu1 N9 C20 C19 4.2(4) . . . . ?
N8 C19 C20 N9 -2.0(4) . . . . ?
C18 C19 C20 N9 175.2(4) . . . . ?
N8 C19 C20 C21 179.1(3) . . . . ?
C18 C19 C20 C21 -3.7(6) . . . . ?
N9 C20 C21 C22 2.7(5) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 C24 -0.7(6) . . . . ?
C20 N9 C24 C23 2.4(5) . . . . ?
Eu1 N9 C24 C23 175.4(3) . . . . ?
C22 C23 C24 N9 -0.3(6) . . . . ?
C27 C25 C26 C27 -0.8(5) 2_676 . . . ?
C27 C25 C26 C28 179.0(3) 2_676 . . . ?
C25 C26 C27 C25 0.8(5) . . . 2_676 ?
C28 C26 C27 C25 -179.0(3) . . . 2_676 ?
C25 C26 C27 C29 -175.4(3) . . . . ?
C28 C26 C27 C29 4.8(5) . . . . ?
Eu1 O1 C28 O2B 146.7(6) . . . . ?
Eu1 O1 C28 O2 118.5(7) . . . . ?
Eu1 O1 C28 C26 -51.6(5) . . . . ?
C25 C26 C28 O2B 38.5(6) . . . . ?
C27 C26 C28 O2B -141.7(6) . . . . ?
C25 C26 C28 O2 66.1(6) . . . . ?
C27 C26 C28 O2 -114.1(6) . . . . ?
C25 C26 C28 O1 -122.5(4) . . . . ?
C27 C26 C28 O1 57.3(5) . . . . ?
Eu1 O3 C29 O4 -172.5(3) . . . . ?
Eu1 O3 C29 C27 10.7(7) . . . . ?
C25 C27 C29 O4 -41.1(4) 2_676 . . . ?
C26 C27 C29 O4 135.2(4) . . . . ?
C25 C27 C29 O3 136.0(3) 2_676 . . . ?
C26 C27 C29 O3 -47.8(5) . . . . ?
C9 N4 B1 N1 125.7(4) . . . . ?
N5 N4 B1 N1 -54.4(4) . . . . ?
C9 N4 B1 N7 -118.4(4) . . . . ?
N5 N4 B1 N7 61.5(4) . . . . ?
C1 N1 B1 N4 -125.1(4) . . . . ?
N2 N1 B1 N4 68.4(4) . . . . ?
C1 N1 B1 N7 117.3(4) . . . . ?
N2 N1 B1 N7 -49.1(4) . . . . ?
N8 N7 B1 N4 -61.7(4) . . . . ?
C17 N7 B1 N4 129.3(4) . . . . ?
N8 N7 B1 N1 55.6(4) . . . . ?
C17 N7 B1 N1 -113.4(4) . . . . ?

_refine_diff_density_max         4.913
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.124


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_10mz665_0m
_database_code_depnum_ccdc_archive 'CCDC 1518608'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 B Eu F6 N9 O5, C H Cl3'
_chemical_formula_sum            'C29 H22 B Cl3 Eu F6 N9 O5'
_chemical_formula_weight         959.67

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6396(17)
_cell_length_b                   16.896(2)
_cell_length_c                   18.914(3)
_cell_angle_alpha                107.3707(18)
_cell_angle_beta                 108.3119(18)
_cell_angle_gamma                96.3428(19)
_cell_volume                     3565.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4721
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.16

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.068
_shelx_estimated_absorpt_T_min   0.396
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5003
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37724
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.296
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17525
_reflns_number_gt                13960
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of the trofluoro acetate ligands shows rotational disorder of the 
fluorine atoms. The atoms were refined as being disordered over two 
positions. The C-F distances were restrained to be similar and the 
minor occupied moiety CF3 group to have approximate tetrahedral geometry. 
ADPs of the F atoms were restrained to be approximately isotropic, and 
Uij components of atoms were restrained to be similar. The occupancy 
ratio refined to 0.551(9) to 0.449(9). Disorder of one of the chloroform 
solvate molecules is observed. The molecule was refined as being 
disordered over three positions. The three molecules were restrained to 
have similar geometries and overlapping C and Cl atoms were constrained 
to have identical ADPs. The occupancy rates refined to 0.549(3), 0.354(3)
 and 0.098(2). One of the trifluoro acetate ligands is involved in the 
disorder and associated with the least occupied chloroform moiety. The 
minor occupied trifluoro acetate ligand was restrained to have a similar 
geometry as its major counterpart, to be flat, and equivalent atoms were 
constrained to have identical ADPs. The moiety was restrained from 
approaching too closely other not disordered molecular fragments.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+9.9230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17525
_refine_ls_number_parameters     1058
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.006
_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
B1 B 0.5841(4) 0.4930(3) 0.1998(3) 0.0240(10) Uani 1 1 d . . . . .
H1A H 0.5964 0.5515 0.2386 0.029 Uiso 1 1 calc R U . . .
B2 B 0.3608(4) 1.0069(3) 0.6518(3) 0.0225(9) Uani 1 1 d . . . . .
H2A H 0.3973 1.0629 0.6962 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6350(4) 0.5654(3) 0.1072(3) 0.0249(9) Uani 1 1 d . . . . .
H1 H 0.6447 0.6230 0.1390 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6514(4) 0.5384(3) 0.0358(2) 0.0247(9) Uani 1 1 d . . . . .
H2 H 0.6747 0.5723 0.0090 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6261(3) 0.4501(3) 0.0122(2) 0.0207(8) Uani 1 1 d . . . . .
C4 C 0.6191(4) 0.3851(3) -0.0610(2) 0.0223(8) Uani 1 1 d . . . . .
C5 C 0.6620(4) 0.4063(3) -0.1142(3) 0.0297(10) Uani 1 1 d . . . . .
H5 H 0.7013 0.4629 -0.1016 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6461(4) 0.3433(3) -0.1857(3) 0.0340(11) Uani 1 1 d . . . . .
H6 H 0.6753 0.3559 -0.2226 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5877(4) 0.2625(3) -0.2023(3) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.5732 0.2188 -0.2517 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5499(4) 0.2456(3) -0.1457(3) 0.0280(9) Uani 1 1 d . . . . .
H8 H 0.5108 0.1892 -0.1573 0.034 Uiso 1 1 calc R U . . .
C9 C 0.7432(4) 0.4648(3) 0.3118(3) 0.0295(10) Uani 1 1 d . . . . .
H9 H 0.7658 0.5198 0.3517 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7828(4) 0.3948(3) 0.3210(3) 0.0336(11) Uani 1 1 d . . . . .
H10 H 0.8374 0.3912 0.3671 0.040 Uiso 1 1 calc R U . . .
C11 C 0.7244(4) 0.3297(3) 0.2472(2) 0.0254(9) Uani 1 1 d . . . . .
C12 C 0.7220(4) 0.2385(3) 0.2195(2) 0.0251(9) Uani 1 1 d . . . . .
C13 C 0.7859(4) 0.2016(3) 0.2696(3) 0.0294(10) Uani 1 1 d . . . . .
H13 H 0.8317 0.2352 0.3233 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7823(4) 0.1154(3) 0.2405(3) 0.0327(10) Uani 1 1 d . . . . .
H14 H 0.8260 0.0890 0.2737 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7141(4) 0.0684(3) 0.1623(3) 0.0319(10) Uani 1 1 d . . . . .
H15 H 0.7106 0.0093 0.1405 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6506(4) 0.1096(3) 0.1163(3) 0.0273(9) Uani 1 1 d . . . . .
H16 H 0.6030 0.0769 0.0627 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3853(4) 0.4549(3) 0.2141(3) 0.0271(9) Uani 1 1 d . . . . .
H17 H 0.3865 0.5081 0.2505 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3064(4) 0.3808(3) 0.1899(3) 0.0283(9) Uani 1 1 d . . . . .
H18 H 0.2426 0.3722 0.2052 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3402(4) 0.3200(3) 0.1373(2) 0.0229(8) Uani 1 1 d . . . . .
C20 C 0.3012(4) 0.2277(3) 0.1015(2) 0.0241(8) Uani 1 1 d . . . . .
C21 C 0.1996(4) 0.1858(3) 0.0998(3) 0.0341(11) Uani 1 1 d . . . . .
H21 H 0.1496 0.2174 0.1178 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1708(5) 0.0971(3) 0.0716(3) 0.0422(12) Uani 1 1 d . . . . .
H22 H 0.1015 0.0674 0.0704 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2456(4) 0.0536(3) 0.0456(3) 0.0368(11) Uani 1 1 d . . . . .
H23 H 0.2296 -0.0068 0.0271 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3442(4) 0.0997(3) 0.0471(3) 0.0289(9) Uani 1 1 d . . . . .
H24 H 0.3939 0.0692 0.0275 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2870(4) 0.2027(3) -0.1033(2) 0.0233(8) Uani 1 1 d . . . . .
C26 C 0.1626(4) 0.2138(3) -0.1314(3) 0.0331(10) Uani 1 1 d D U . . .
C27 C 0.7630(4) 0.2131(3) 0.0035(3) 0.0315(10) Uani 1 1 d . . . . .
C28 C 0.8932(5) 0.2396(4) 0.0168(3) 0.0498(15) Uani 1 1 d . . . . .
C29 C 0.4961(4) 0.9399(3) 0.7411(2) 0.0248(9) Uani 1 1 d . . . . .
H29 H 0.5360 0.9901 0.7860 0.030 Uiso 1 1 calc R U . . .
C30 C 0.5148(4) 0.8597(3) 0.7337(3) 0.0259(9) Uani 1 1 d . . . . .
H30 H 0.5686 0.8432 0.7714 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4366(3) 0.8078(3) 0.6580(2) 0.0206(8) Uani 1 1 d . . . . .
C32 C 0.4121(4) 0.7156(3) 0.6163(2) 0.0218(8) Uani 1 1 d . . . . .
C33 C 0.4797(4) 0.6648(3) 0.6464(3) 0.0295(10) Uani 1 1 d . . . . .
H33 H 0.5438 0.6894 0.6950 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4525(4) 0.5781(3) 0.6046(3) 0.0321(10) Uani 1 1 d . . . . .
H34 H 0.4981 0.5424 0.6237 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2947(4) 0.5992(3) 0.5086(2) 0.0229(8) Uani 1 1 d . . . . .
H35 H 0.2292 0.5757 0.4608 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1624(4) 1.0314(3) 0.6613(3) 0.0253(9) Uani 1 1 d . . . . .
H36 H 0.1881 1.0820 0.7069 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0505(4) 0.9929(3) 0.6142(3) 0.0262(9) Uani 1 1 d . . . . .
H37 H -0.0157 1.0106 0.6204 0.031 Uiso 1 1 calc R U . . .
C38 C 0.0550(4) 0.9216(3) 0.5546(3) 0.0222(8) Uani 1 1 d . . . . .
C39 C -0.0327(4) 0.8601(3) 0.4813(3) 0.0230(8) Uani 1 1 d . . . . .
C40 C -0.1485(4) 0.8550(3) 0.4648(3) 0.0290(10) Uani 1 1 d . . . . .
H40 H -0.1743 0.8900 0.5025 0.035 Uiso 1 1 calc R U . . .
C41 C -0.2265(4) 0.7982(3) 0.3923(3) 0.0330(10) Uani 1 1 d . . . . .
H41 H -0.3064 0.7938 0.3798 0.040 Uiso 1 1 calc R U . . .
C42 C -0.1863(4) 0.7482(3) 0.3388(3) 0.0316(10) Uani 1 1 d . . . . .
H42 H -0.2377 0.7086 0.2889 0.038 Uiso 1 1 calc R U . . .
C43 C -0.0688(4) 0.7571(3) 0.3598(3) 0.0276(9) Uani 1 1 d . . . . .
H43 H -0.0414 0.7226 0.3228 0.033 Uiso 1 1 calc R U . . .
C44 C 0.4204(4) 1.0771(3) 0.5594(3) 0.0237(8) Uani 1 1 d . . . . .
H44 H 0.4616 1.1315 0.5981 0.028 Uiso 1 1 calc R U . . .
C45 C 0.3947(4) 1.0544(3) 0.4787(3) 0.0241(9) Uani 1 1 d . . . . .
H45 H 0.4136 1.0886 0.4507 0.029 Uiso 1 1 calc R U . . .
C46 C 0.3341(3) 0.9693(3) 0.4473(2) 0.0197(8) Uani 1 1 d . . . . .
C47 C 0.2773(3) 0.9101(3) 0.3649(2) 0.0206(8) Uani 1 1 d . . . . .
C48 C 0.2859(4) 0.9320(3) 0.3009(3) 0.0302(10) Uani 1 1 d . . . . .
H48 H 0.3320 0.9850 0.3101 0.036 Uiso 1 1 calc R U . . .
C49 C 0.2267(4) 0.8759(3) 0.2246(3) 0.0345(11) Uani 1 1 d . . . . .
H49 H 0.2311 0.8896 0.1802 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1612(4) 0.7998(3) 0.2136(3) 0.0324(10) Uani 1 1 d . . . . .
H50 H 0.1193 0.7600 0.1614 0.039 Uiso 1 1 calc R U . . .
C51 C 0.1569(4) 0.7814(3) 0.2796(3) 0.0271(9) Uani 1 1 d . . . . .
H51 H 0.1119 0.7282 0.2711 0.033 Uiso 1 1 calc R U . . .
C52 C 0.4001(4) 0.6924(3) 0.4078(2) 0.0221(8) Uani 1 1 d . . . . .
C53 C 0.5243(4) 0.6818(3) 0.4313(3) 0.0274(9) Uani 1 1 d . . . . .
C54 C 0.0138(4) 0.6564(3) 0.4903(3) 0.0262(9) Uani 1 1 d . . . . .
C55 C -0.0733(4) 0.6464(3) 0.5304(3) 0.0372(12) Uani 1 1 d . . . . .
C56 C 0.0861(6) 0.1351(5) 0.2783(4) 0.0642(18) Uani 1 1 d . . . . .
H56 H 0.0525 0.1431 0.3206 0.077 Uiso 1 1 calc R U . . .
C80 C 0.3579(4) 0.5441(3) 0.5346(3) 0.0270(9) Uani 1 1 d . . . . .
H80 H 0.3365 0.4848 0.5050 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.03966(16) 0.20177(12) 0.22620(11) 0.0636(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2330(2) 0.15985(19) 0.3241(2) 0.1225(10) Uani 1 1 d . . . . .
Cl3 Cl 0.0366(2) 0.02829(13) 0.21434(14) 0.0811(6) Uani 1 1 d . . . . .
C57 C 0.9738(10) 0.4659(6) 0.1816(7) 0.061(3) Uani 0.549(3) 1 d D . P A 1
H57 H 0.9176 0.4139 0.1393 0.073 Uiso 0.549(3) 1 calc R U P A 1
Cl4 Cl 0.9001(11) 0.5456(8) 0.2045(8) 0.0626(18) Uani 0.549(3) 1 d D . P A 1
Cl5 Cl 1.0397(3) 0.4401(2) 0.26439(19) 0.0662(9) Uani 0.549(3) 1 d D . P A 1
Cl6 Cl 1.0774(9) 0.4979(10) 0.1451(7) 0.125(3) Uani 0.549(3) 1 d D . P A 1
C57B C 0.9589(11) 0.4974(9) 0.1312(9) 0.064(6) Uani 0.354(3) 1 d D . P B 2
H57B H 0.9171 0.4393 0.0919 0.077 Uiso 0.354(3) 1 calc R U P B 2
Cl4B Cl 0.8930(18) 0.5276(14) 0.2008(13) 0.0626(18) Uani 0.354(3) 1 d D . P B 2
Cl5B Cl 0.9555(5) 0.5687(4) 0.0817(5) 0.095(2) Uani 0.354(3) 1 d D . P B 2
Cl6B Cl 1.1003(14) 0.4958(17) 0.1799(12) 0.125(3) Uani 0.354(3) 1 d D . P B 2
C57C C 1.0087(16) 0.4279(11) 0.2050(17) 0.061(3) Uani 0.098(2) 1 d D . P C 3
H57C H 1.0295 0.4184 0.1567 0.073 Uiso 0.098(2) 1 calc R U P C 3
Cl4C Cl 0.9081(13) 0.4908(11) 0.2045(11) 0.0626(18) Uani 0.098(2) 1 d D . P C 3
Cl5C Cl 0.9510(14) 0.3314(8) 0.2091(10) 0.0662(9) Uani 0.098(2) 1 d D . P C 3
Cl6C Cl 1.1281(9) 0.4808(7) 0.2916(8) 0.043(4) Uani 0.098(2) 1 d D . P C 3
Eu1 Eu 0.54162(2) 0.27487(2) 0.05372(2) 0.01891(6) Uani 1 1 d D . . . .
Eu2 Eu 0.22432(2) 0.79614(2) 0.48508(2) 0.01673(6) Uani 1 1 d D . . . .
F1 F 0.1036(5) 0.1781(8) -0.0977(5) 0.077(3) Uani 0.551(9) 1 d D U P D 1
F2 F 0.1021(6) 0.1713(6) -0.2074(3) 0.055(2) Uani 0.551(9) 1 d D U P D 1
F3 F 0.1530(7) 0.2916(4) -0.1211(9) 0.096(4) Uani 0.551(9) 1 d D U P D 1
F1B F 0.0912(9) 0.1448(7) -0.1766(11) 0.101(5) Uani 0.449(9) 1 d D U P D 2
F2B F 0.1541(9) 0.2636(9) -0.1729(7) 0.072(3) Uani 0.449(9) 1 d D U P D 2
F3B F 0.1351(7) 0.2538(9) -0.0726(4) 0.064(3) Uani 0.449(9) 1 d D U P D 2
F4 F 0.9087(3) 0.2971(3) -0.0147(2) 0.0780(13) Uani 1 1 d . . . . .
F5 F 0.9296(3) 0.1742(3) -0.0183(3) 0.0920(16) Uani 1 1 d . . . . .
F6 F 0.9585(3) 0.2742(2) 0.0940(2) 0.0563(9) Uani 1 1 d . . . . .
F7 F 0.6012(2) 0.75180(17) 0.48123(17) 0.0364(6) Uani 1 1 d . . . . .
F8 F 0.5539(3) 0.6559(3) 0.3687(2) 0.0728(13) Uani 1 1 d . . . . .
F9 F 0.5368(3) 0.6242(2) 0.4659(3) 0.0752(14) Uani 1 1 d . . . . .
F10 F -0.0475(4) 0.7032(4) 0.5996(2) 0.126(3) Uani 1 1 d . . . . .
F11 F -0.1768(3) 0.6468(2) 0.4854(2) 0.0500(8) Uani 1 1 d . . . . .
F12 F -0.0851(4) 0.5711(3) 0.5390(3) 0.0925(17) Uani 1 1 d . . . . .
N1 N 0.6031(3) 0.4972(2) 0.1245(2) 0.0220(7) Uani 1 1 d . . . . .
N2 N 0.5969(3) 0.4247(2) 0.0659(2) 0.0222(7) Uani 1 1 d . . . . .
N3 N 0.5659(3) 0.3049(2) -0.0753(2) 0.0226(7) Uani 1 1 d . . . . .
N4 N 0.6674(3) 0.4431(2) 0.2373(2) 0.0233(7) Uani 1 1 d . . . . .
N5 N 0.6567(3) 0.3597(2) 0.1966(2) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.6527(3) 0.1927(2) 0.1433(2) 0.0250(7) Uani 1 1 d . . . . .
N7 N 0.4620(3) 0.4399(2) 0.1775(2) 0.0220(7) Uani 1 1 d . . . . .
N8 N 0.4335(3) 0.3568(2) 0.1297(2) 0.0215(7) Uani 1 1 d . . . . .
N9 N 0.3737(3) 0.1851(2) 0.0746(2) 0.0234(7) Uani 1 1 d . . . . .
N10 N 0.4124(3) 0.9357(2) 0.6744(2) 0.0206(7) Uani 1 1 d . . . . .
N11 N 0.3747(3) 0.8541(2) 0.6224(2) 0.0195(7) Uani 1 1 d . . . . .
N12 N 0.3209(3) 0.6836(2) 0.5473(2) 0.0201(7) Uani 1 1 d . . . . .
N13 N 0.2300(3) 0.9852(2) 0.6320(2) 0.0212(7) Uani 1 1 d . . . . .
N14 N 0.1639(3) 0.9170(2) 0.5670(2) 0.0197(7) Uani 1 1 d . . . . .
N15 N 0.0074(3) 0.8110(2) 0.4287(2) 0.0227(7) Uani 1 1 d . . . . .
N16 N 0.3780(3) 1.0101(2) 0.5750(2) 0.0206(7) Uani 1 1 d . . . . .
N17 N 0.3258(3) 0.9427(2) 0.5058(2) 0.0201(7) Uani 1 1 d . . . . .
N18 N 0.2133(3) 0.8352(2) 0.3549(2) 0.0221(7) Uani 1 1 d . . . . .
O1 O 0.3544(2) 0.26200(18) -0.04274(17) 0.0230(6) Uani 1 1 d . . . . .
O2 O 0.3051(3) 0.13652(19) -0.14397(18) 0.0303(7) Uani 1 1 d . . . . .
O3 O 0.5029(3) 0.13169(19) -0.04055(18) 0.0261(6) Uani 1 1 d D . . . .
H3A H 0.556(3) 0.1199(19) -0.057(3) 0.039 Uiso 1 1 d D U . . .
H3B H 0.440(3) 0.1163(19) -0.078(2) 0.039 Uiso 1 1 d D U . . .
O4 O 0.7297(3) 0.2678(2) 0.04555(19) 0.0325(7) Uani 1 1 d . . . . .
O5 O 0.7085(3) 0.1431(2) -0.0489(2) 0.0375(8) Uani 1 1 d . . . . .
O6 O 0.3854(2) 0.76193(18) 0.44819(17) 0.0219(6) Uani 1 1 d . . . . .
O7 O 0.3290(3) 0.6309(2) 0.35281(18) 0.0296(7) Uani 1 1 d . . . . .
O8 O 0.0947(2) 0.72063(18) 0.52800(17) 0.0217(6) Uani 1 1 d . . . . .
O9 O -0.0075(3) 0.5999(2) 0.4258(2) 0.0361(8) Uani 1 1 d . . . . .
O10 O 0.1369(3) 0.66662(19) 0.37393(18) 0.0251(6) Uani 1 1 d D . . . .
H10A H 0.180(3) 0.638(2) 0.356(2) 0.038 Uiso 1 1 d D U . . .
H10B H 0.087(4) 0.6309(18) 0.376(2) 0.038 Uiso 1 1 d 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
B1 N1 1.535(6) . ?
B1 N4 1.551(6) . ?
B1 N7 1.558(6) . ?
B1 H1A 1.0000 . ?
B2 N10 1.535(6) . ?
B2 N16 1.550(6) . ?
B2 N13 1.550(6) . ?
B2 H2A 1.0000 . ?
C1 N1 1.344(5) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 N2 1.347(5) . ?
C3 C4 1.458(6) . ?
C4 N3 1.352(5) . ?
C4 C5 1.395(6) . ?
C5 C6 1.388(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(6) . ?
C7 H7 0.9500 . ?
C8 N3 1.344(5) . ?
C8 H8 0.9500 . ?
C9 N4 1.343(5) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(6) . ?
C10 H10 0.9500 . ?
C11 N5 1.333(5) . ?
C11 C12 1.466(6) . ?
C12 N6 1.355(6) . ?
C12 C13 1.386(6) . ?
C13 C14 1.386(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 N6 1.337(6) . ?
C16 H16 0.9500 . ?
C17 N7 1.361(5) . ?
C17 C18 1.366(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(6) . ?
C18 H18 0.9500 . ?
C19 N8 1.340(5) . ?
C19 C20 1.457(6) . ?
C20 N9 1.355(5) . ?
C20 C21 1.382(6) . ?
C21 C22 1.394(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 N9 1.343(6) . ?
C24 H24 0.9500 . ?
C25 O2 1.245(5) . ?
C25 O1 1.246(5) . ?
C25 C26 1.546(6) . ?
C26 F1B 1.261(9) . ?
C26 F3B 1.289(7) . ?
C26 F3 1.296(8) . ?
C26 F2B 1.303(8) . ?
C26 F2 1.318(7) . ?
C26 F1 1.325(7) . ?
C27 O4 1.233(6) . ?
C27 O5 1.244(6) . ?
C27 C28 1.576(8) . ?
C28 F4 1.309(8) . ?
C28 F5 1.320(7) . ?
C28 F6 1.335(6) . ?
C29 N10 1.345(5) . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(6) . ?
C30 H30 0.9500 . ?
C31 N11 1.341(5) . ?
C31 C32 1.466(6) . ?
C32 N12 1.349(5) . ?
C32 C33 1.392(6) . ?
C33 C34 1.385(6) . ?
C33 H33 0.9500 . ?
C34 C80 1.382(7) . ?
C34 H34 0.9500 . ?
C35 N12 1.341(5) . ?
C35 C80 1.392(6) . ?
C35 H35 0.9500 . ?
C36 N13 1.354(5) . ?
C36 C37 1.369(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.403(6) . ?
C37 H37 0.9500 . ?
C38 N14 1.338(5) . ?
C38 C39 1.465(6) . ?
C39 N15 1.361(5) . ?
C39 C40 1.385(6) . ?
C40 C41 1.389(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(6) . ?
C42 H42 0.9500 . ?
C43 N15 1.329(6) . ?
C43 H43 0.9500 . ?
C44 N16 1.350(5) . ?
C44 C45 1.376(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(6) . ?
C45 H45 0.9500 . ?
C46 N17 1.340(5) . ?
C46 C47 1.468(6) . ?
C47 N18 1.351(5) . ?
C47 C48 1.397(6) . ?
C48 C49 1.375(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.371(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(6) . ?
C50 H50 0.9500 . ?
C51 N18 1.346(6) . ?
C51 H51 0.9500 . ?
C52 O7 1.237(5) . ?
C52 O6 1.265(5) . ?
C52 C53 1.538(6) . ?
C53 F7 1.318(5) . ?
C53 F8 1.319(5) . ?
C53 F9 1.323(6) . ?
C54 O9 1.230(5) . ?
C54 O8 1.252(5) . ?
C54 C55 1.540(6) . ?
C55 F10 1.286(6) . ?
C55 F11 1.320(6) . ?
C55 F12 1.330(6) . ?
C56 Cl2 1.725(8) . ?
C56 Cl1 1.740(7) . ?
C56 Cl3 1.757(8) . ?
C56 H56 1.0000 . ?
C80 H80 0.9500 . ?
C57 Cl5 1.733(10) . ?
C57 Cl4 1.747(10) . ?
C57 Cl6 1.766(11) . ?
C57 H57 1.0000 . ?
C57B Cl5B 1.729(12) . ?
C57B Cl6B 1.743(13) . ?
C57B Cl4B 1.751(13) . ?
C57B H57B 1.0000 . ?
C57C Cl6C 1.742(16) . ?
C57C Cl5C 1.745(16) . ?
C57C Cl4C 1.746(16) . ?
C57C H57C 1.0000 . ?
Eu1 O3 2.426(3) . ?
Eu1 O1 2.431(3) . ?
Eu1 O4 2.443(3) . ?
Eu1 N2 2.472(4) . ?
Eu1 N5 2.496(3) . ?
Eu1 N8 2.513(3) . ?
Eu1 N6 2.667(3) . ?
Eu1 N9 2.671(4) . ?
Eu1 N3 2.736(3) . ?
Eu2 O10 2.385(3) . ?
Eu2 O6 2.424(3) . ?
Eu2 O8 2.442(3) . ?
Eu2 N11 2.508(3) . ?
Eu2 N17 2.516(3) . ?
Eu2 N14 2.520(3) . ?
Eu2 N15 2.681(4) . ?
Eu2 N18 2.700(3) . ?
Eu2 N12 2.726(3) . ?
N1 N2 1.360(5) . ?
N4 N5 1.356(5) . ?
N7 N8 1.357(5) . ?
N10 N11 1.359(5) . ?
N13 N14 1.355(5) . ?
N16 N17 1.360(5) . ?
O3 H3A 0.846(19) . ?
O3 H3B 0.835(19) . ?
O10 H10A 0.853(19) . ?
O10 H10B 0.850(19) . ?

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 B1 N4 108.6(3) . . ?
N1 B1 N7 110.3(3) . . ?
N4 B1 N7 105.3(4) . . ?
N1 B1 H1A 110.8 . . ?
N4 B1 H1A 110.8 . . ?
N7 B1 H1A 110.8 . . ?
N10 B2 N16 109.2(3) . . ?
N10 B2 N13 109.1(3) . . ?
N16 B2 N13 106.9(3) . . ?
N10 B2 H2A 110.5 . . ?
N16 B2 H2A 110.5 . . ?
N13 B2 H2A 110.5 . . ?
N1 C1 C2 109.1(4) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 104.1(4) . . ?
C1 C2 H2 128.0 . . ?
C3 C2 H2 128.0 . . ?
N2 C3 C2 111.1(4) . . ?
N2 C3 C4 118.2(4) . . ?
C2 C3 C4 130.5(4) . . ?
N3 C4 C5 122.5(4) . . ?
N3 C4 C3 116.5(4) . . ?
C5 C4 C3 121.0(4) . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 123.4(4) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N4 C9 C10 109.0(4) . . ?
N4 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
C9 C10 C11 104.4(4) . . ?
C9 C10 H10 127.8 . . ?
C11 C10 H10 127.8 . . ?
N5 C11 C10 110.3(4) . . ?
N5 C11 C12 117.8(4) . . ?
C10 C11 C12 131.9(4) . . ?
N6 C12 C13 122.4(4) . . ?
N6 C12 C11 116.3(4) . . ?
C13 C12 C11 121.3(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 118.5(5) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N6 C16 C15 123.6(4) . . ?
N6 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N7 C17 C18 108.7(4) . . ?
N7 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C17 C18 C19 105.1(4) . . ?
C17 C18 H18 127.5 . . ?
C19 C18 H18 127.5 . . ?
N8 C19 C18 109.8(4) . . ?
N8 C19 C20 118.4(4) . . ?
C18 C19 C20 131.1(4) . . ?
N9 C20 C21 122.0(4) . . ?
N9 C20 C19 116.1(4) . . ?
C21 C20 C19 121.8(4) . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 118.2(5) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 118.7(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
N9 C24 C23 123.8(4) . . ?
N9 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
O2 C25 O1 129.7(4) . . ?
O2 C25 C26 115.6(4) . . ?
O1 C25 C26 114.7(4) . . ?
F1B C26 F3B 112.5(10) . . ?
F1B C26 F2B 106.0(10) . . ?
F3B C26 F2B 103.6(8) . . ?
F3 C26 F2 104.6(7) . . ?
F3 C26 F1 111.3(8) . . ?
F2 C26 F1 100.8(6) . . ?
F1B C26 C25 113.0(7) . . ?
F3B C26 C25 111.8(5) . . ?
F3 C26 C25 114.7(5) . . ?
F2B C26 C25 109.2(6) . . ?
F2 C26 C25 114.8(5) . . ?
F1 C26 C25 109.7(5) . . ?
O4 C27 O5 129.7(5) . . ?
O4 C27 C28 113.7(5) . . ?
O5 C27 C28 116.5(4) . . ?
F4 C28 F5 106.6(5) . . ?
F4 C28 F6 106.5(6) . . ?
F5 C28 F6 110.1(5) . . ?
F4 C28 C27 110.4(5) . . ?
F5 C28 C27 111.2(5) . . ?
F6 C28 C27 111.8(4) . . ?
N10 C29 C30 109.0(4) . . ?
N10 C29 H29 125.5 . . ?
C30 C29 H29 125.5 . . ?
C29 C30 C31 104.3(4) . . ?
C29 C30 H30 127.8 . . ?
C31 C30 H30 127.8 . . ?
N11 C31 C30 110.4(4) . . ?
N11 C31 C32 118.6(4) . . ?
C30 C31 C32 130.9(4) . . ?
N12 C32 C33 122.5(4) . . ?
N12 C32 C31 115.9(4) . . ?
C33 C32 C31 121.6(4) . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C80 C34 C33 119.0(4) . . ?
C80 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N12 C35 C80 123.7(4) . . ?
N12 C35 H35 118.1 . . ?
C80 C35 H35 118.1 . . ?
N13 C36 C37 108.6(4) . . ?
N13 C36 H36 125.7 . . ?
C37 C36 H36 125.7 . . ?
C36 C37 C38 105.1(4) . . ?
C36 C37 H37 127.4 . . ?
C38 C37 H37 127.4 . . ?
N14 C38 C37 109.7(4) . . ?
N14 C38 C39 117.3(4) . . ?
C37 C38 C39 132.7(4) . . ?
N15 C39 C40 122.0(4) . . ?
N15 C39 C38 115.5(4) . . ?
C40 C39 C38 122.4(4) . . ?
C39 C40 C41 119.2(4) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 118.4(5) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
N15 C43 C42 123.7(4) . . ?
N15 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
N16 C44 C45 109.3(4) . . ?
N16 C44 H44 125.3 . . ?
C45 C44 H44 125.3 . . ?
C44 C45 C46 104.1(4) . . ?
C44 C45 H45 127.9 . . ?
C46 C45 H45 127.9 . . ?
N17 C46 C45 110.5(4) . . ?
N17 C46 C47 118.1(4) . . ?
C45 C46 C47 131.3(4) . . ?
N18 C47 C48 122.5(4) . . ?
N18 C47 C46 115.9(3) . . ?
C48 C47 C46 121.5(4) . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C50 C49 C48 118.7(4) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 119.3(4) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
N18 C51 C50 123.3(4) . . ?
N18 C51 H51 118.4 . . ?
C50 C51 H51 118.4 . . ?
O7 C52 O6 129.5(4) . . ?
O7 C52 C53 115.0(4) . . ?
O6 C52 C53 115.5(4) . . ?
F7 C53 F8 106.1(4) . . ?
F7 C53 F9 106.6(4) . . ?
F8 C53 F9 107.4(4) . . ?
F7 C53 C52 114.4(3) . . ?
F8 C53 C52 111.6(4) . . ?
F9 C53 C52 110.3(4) . . ?
O9 C54 O8 130.0(4) . . ?
O9 C54 C55 114.7(4) . . ?
O8 C54 C55 115.3(4) . . ?
F10 C55 F11 108.2(5) . . ?
F10 C55 F12 107.0(5) . . ?
F11 C55 F12 104.3(4) . . ?
F10 C55 C54 114.4(4) . . ?
F11 C55 C54 111.4(4) . . ?
F12 C55 C54 111.0(5) . . ?
Cl2 C56 Cl1 111.7(4) . . ?
Cl2 C56 Cl3 110.7(4) . . ?
Cl1 C56 Cl3 110.1(4) . . ?
Cl2 C56 H56 108.0 . . ?
Cl1 C56 H56 108.0 . . ?
Cl3 C56 H56 108.0 . . ?
C34 C80 C35 118.3(4) . . ?
C34 C80 H80 120.9 . . ?
C35 C80 H80 120.9 . . ?
Cl5 C57 Cl4 110.9(7) . . ?
Cl5 C57 Cl6 109.5(6) . . ?
Cl4 C57 Cl6 111.0(7) . . ?
Cl5 C57 H57 108.5 . . ?
Cl4 C57 H57 108.5 . . ?
Cl6 C57 H57 108.5 . . ?
Cl5B C57B Cl6B 109.6(9) . . ?
Cl5B C57B Cl4B 109.8(9) . . ?
Cl6B C57B Cl4B 109.6(10) . . ?
Cl5B C57B H57B 109.3 . . ?
Cl6B C57B H57B 109.3 . . ?
Cl4B C57B H57B 109.3 . . ?
Cl6C C57C Cl5C 108.6(13) . . ?
Cl6C C57C Cl4C 107.1(13) . . ?
Cl5C C57C Cl4C 108.2(13) . . ?
Cl6C C57C H57C 110.9 . . ?
Cl5C C57C H57C 110.9 . . ?
Cl4C C57C H57C 110.9 . . ?
O3 Eu1 O1 77.73(10) . . ?
O3 Eu1 O4 78.70(11) . . ?
O1 Eu1 O4 133.87(10) . . ?
O3 Eu1 N2 140.29(11) . . ?
O1 Eu1 N2 89.81(11) . . ?
O4 Eu1 N2 83.77(12) . . ?
O3 Eu1 N5 139.24(11) . . ?
O1 Eu1 N5 137.51(11) . . ?
O4 Eu1 N5 83.16(11) . . ?
N2 Eu1 N5 71.96(11) . . ?
O3 Eu1 N8 134.90(11) . . ?
O1 Eu1 N8 73.14(10) . . ?
O4 Eu1 N8 145.19(11) . . ?
N2 Eu1 N8 73.54(11) . . ?
N5 Eu1 N8 65.04(11) . . ?
O3 Eu1 N6 76.73(11) . . ?
O1 Eu1 N6 140.76(11) . . ?
O4 Eu1 N6 68.18(11) . . ?
N2 Eu1 N6 128.35(11) . . ?
N5 Eu1 N6 62.64(12) . . ?
N8 Eu1 N6 105.96(11) . . ?
O3 Eu1 N9 74.76(11) . . ?
O1 Eu1 N9 67.74(10) . . ?
O4 Eu1 N9 140.14(11) . . ?
N2 Eu1 N9 134.74(11) . . ?
N5 Eu1 N9 98.08(11) . . ?
N8 Eu1 N9 62.69(11) . . ?
N6 Eu1 N9 77.08(11) . . ?
O3 Eu1 N3 77.93(10) . . ?
O1 Eu1 N3 70.35(10) . . ?
O4 Eu1 N3 66.26(10) . . ?
N2 Eu1 N3 62.39(11) . . ?
N5 Eu1 N3 126.52(11) . . ?
N8 Eu1 N3 121.48(11) . . ?
N6 Eu1 N3 131.10(10) . . ?
N9 Eu1 N3 133.66(11) . . ?
O10 Eu2 O6 78.15(10) . . ?
O10 Eu2 O8 77.37(10) . . ?
O6 Eu2 O8 132.32(9) . . ?
O10 Eu2 N11 141.14(11) . . ?
O6 Eu2 N11 82.44(10) . . ?
O8 Eu2 N11 91.92(10) . . ?
O10 Eu2 N17 135.15(11) . . ?
O6 Eu2 N17 80.14(10) . . ?
O8 Eu2 N17 142.71(10) . . ?
N11 Eu2 N17 72.40(11) . . ?
O10 Eu2 N14 138.32(11) . . ?
O6 Eu2 N14 141.61(10) . . ?
O8 Eu2 N14 78.27(10) . . ?
N11 Eu2 N14 72.62(11) . . ?
N17 Eu2 N14 64.89(11) . . ?
O10 Eu2 N15 77.64(11) . . ?
O6 Eu2 N15 144.08(10) . . ?
O8 Eu2 N15 66.15(10) . . ?
N11 Eu2 N15 132.00(11) . . ?
N17 Eu2 N15 99.14(11) . . ?
N14 Eu2 N15 61.67(11) . . ?
O10 Eu2 N18 73.86(11) . . ?
O6 Eu2 N18 70.82(10) . . ?
O8 Eu2 N18 137.25(10) . . ?
N11 Eu2 N18 129.93(11) . . ?
N17 Eu2 N18 62.03(11) . . ?
N14 Eu2 N18 103.58(11) . . ?
N15 Eu2 N18 77.20(10) . . ?
O10 Eu2 N12 79.45(10) . . ?
O6 Eu2 N12 66.92(10) . . ?
O8 Eu2 N12 68.76(10) . . ?
N11 Eu2 N12 61.97(10) . . ?
N17 Eu2 N12 125.83(11) . . ?
N14 Eu2 N12 121.38(10) . . ?
N15 Eu2 N12 132.71(10) . . ?
N18 Eu2 N12 133.56(10) . . ?
C1 N1 N2 109.8(3) . . ?
C1 N1 B1 129.5(4) . . ?
N2 N1 B1 120.4(3) . . ?
C3 N2 N1 105.8(3) . . ?
C3 N2 Eu1 125.0(3) . . ?
N1 N2 Eu1 129.2(3) . . ?
C8 N3 C4 117.2(4) . . ?
C8 N3 Eu1 126.1(3) . . ?
C4 N3 Eu1 115.4(2) . . ?
C9 N4 N5 109.5(4) . . ?
C9 N4 B1 130.1(4) . . ?
N5 N4 B1 119.7(3) . . ?
C11 N5 N4 106.8(3) . . ?
C11 N5 Eu1 124.5(3) . . ?
N4 N5 Eu1 128.7(3) . . ?
C16 N6 C12 117.4(4) . . ?
C16 N6 Eu1 124.1(3) . . ?
C12 N6 Eu1 118.3(3) . . ?
N8 N7 C17 109.4(4) . . ?
N8 N7 B1 118.7(3) . . ?
C17 N7 B1 129.5(4) . . ?
C19 N8 N7 107.0(3) . . ?
C19 N8 Eu1 123.2(3) . . ?
N7 N8 Eu1 129.3(3) . . ?
C24 N9 C20 117.4(4) . . ?
C24 N9 Eu1 124.0(3) . . ?
C20 N9 Eu1 117.4(3) . . ?
C29 N10 N11 109.8(3) . . ?
C29 N10 B2 129.9(4) . . ?
N11 N10 B2 120.3(3) . . ?
C31 N11 N10 106.4(3) . . ?
C31 N11 Eu2 124.8(3) . . ?
N10 N11 Eu2 128.8(2) . . ?
C35 N12 C32 117.3(4) . . ?
C35 N12 Eu2 124.2(3) . . ?
C32 N12 Eu2 117.7(3) . . ?
C36 N13 N14 109.5(4) . . ?
C36 N13 B2 130.5(4) . . ?
N14 N13 B2 119.0(3) . . ?
C38 N14 N13 107.2(3) . . ?
C38 N14 Eu2 124.0(3) . . ?
N13 N14 Eu2 128.8(2) . . ?
C43 N15 C39 117.7(4) . . ?
C43 N15 Eu2 122.5(3) . . ?
C39 N15 Eu2 117.4(3) . . ?
C44 N16 N17 109.3(3) . . ?
C44 N16 B2 129.8(4) . . ?
N17 N16 B2 119.6(3) . . ?
C46 N17 N16 106.7(3) . . ?
C46 N17 Eu2 124.7(3) . . ?
N16 N17 Eu2 128.5(2) . . ?
C51 N18 C47 116.9(4) . . ?
C51 N18 Eu2 124.2(3) . . ?
C47 N18 Eu2 118.6(3) . . ?
C25 O1 Eu1 133.4(3) . . ?
Eu1 O3 H3A 115.2(19) . . ?
Eu1 O3 H3B 115.0(19) . . ?
H3A O3 H3B 111(4) . . ?
C27 O4 Eu1 132.2(3) . . ?
C52 O6 Eu2 131.2(3) . . ?
C54 O8 Eu2 131.5(3) . . ?
Eu2 O10 H10A 118(2) . . ?
Eu2 O10 H10B 118(2) . . ?
H10A O10 H10B 106(4) . . ?

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
N1 C1 C2 C3 0.5(5) . . . . ?
C1 C2 C3 N2 -0.4(5) . . . . ?
C1 C2 C3 C4 174.7(4) . . . . ?
N2 C3 C4 N3 10.6(5) . . . . ?
C2 C3 C4 N3 -164.2(4) . . . . ?
N2 C3 C4 C5 -171.7(4) . . . . ?
C2 C3 C4 C5 13.5(7) . . . . ?
N3 C4 C5 C6 2.2(7) . . . . ?
C3 C4 C5 C6 -175.5(4) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
C5 C6 C7 C8 -2.4(7) . . . . ?
C6 C7 C8 N3 1.2(7) . . . . ?
N4 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 N5 1.5(5) . . . . ?
C9 C10 C11 C12 -175.3(5) . . . . ?
N5 C11 C12 N6 1.7(6) . . . . ?
C10 C11 C12 N6 178.4(5) . . . . ?
N5 C11 C12 C13 -177.0(4) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
N6 C12 C13 C14 2.2(7) . . . . ?
C11 C12 C13 C14 -179.1(4) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 N6 0.7(7) . . . . ?
N7 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 N8 -1.1(5) . . . . ?
C17 C18 C19 C20 169.7(4) . . . . ?
N8 C19 C20 N9 10.7(6) . . . . ?
C18 C19 C20 N9 -159.4(4) . . . . ?
N8 C19 C20 C21 -173.4(4) . . . . ?
C18 C19 C20 C21 16.5(7) . . . . ?
N9 C20 C21 C22 1.6(7) . . . . ?
C19 C20 C21 C22 -174.1(5) . . . . ?
C20 C21 C22 C23 -0.3(8) . . . . ?
C21 C22 C23 C24 -1.3(8) . . . . ?
C22 C23 C24 N9 2.0(8) . . . . ?
O2 C25 C26 F1B 19.3(12) . . . . ?
O1 C25 C26 F1B -160.7(11) . . . . ?
O2 C25 C26 F3B 147.4(8) . . . . ?
O1 C25 C26 F3B -32.6(9) . . . . ?
O2 C25 C26 F3 -145.0(9) . . . . ?
O1 C25 C26 F3 35.0(10) . . . . ?
O2 C25 C26 F2B -98.5(8) . . . . ?
O1 C25 C26 F2B 81.5(9) . . . . ?
O2 C25 C26 F2 -23.7(7) . . . . ?
O1 C25 C26 F2 156.3(6) . . . . ?
O2 C25 C26 F1 89.0(7) . . . . ?
O1 C25 C26 F1 -91.0(7) . . . . ?
O4 C27 C28 F4 -73.2(6) . . . . ?
O5 C27 C28 F4 104.0(5) . . . . ?
O4 C27 C28 F5 168.7(5) . . . . ?
O5 C27 C28 F5 -14.1(7) . . . . ?
O4 C27 C28 F6 45.2(7) . . . . ?
O5 C27 C28 F6 -137.6(5) . . . . ?
N10 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 N11 -0.2(5) . . . . ?
C29 C30 C31 C32 -178.0(4) . . . . ?
N11 C31 C32 N12 -5.7(5) . . . . ?
C30 C31 C32 N12 172.0(4) . . . . ?
N11 C31 C32 C33 174.0(4) . . . . ?
C30 C31 C32 C33 -8.3(7) . . . . ?
N12 C32 C33 C34 -0.5(7) . . . . ?
C31 C32 C33 C34 179.8(4) . . . . ?
C32 C33 C34 C80 -0.9(7) . . . . ?
N13 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 N14 1.4(5) . . . . ?
C36 C37 C38 C39 -171.7(4) . . . . ?
N14 C38 C39 N15 -7.6(5) . . . . ?
C37 C38 C39 N15 165.2(4) . . . . ?
N14 C38 C39 C40 175.5(4) . . . . ?
C37 C38 C39 C40 -11.8(7) . . . . ?
N15 C39 C40 C41 -0.1(6) . . . . ?
C38 C39 C40 C41 176.7(4) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C41 C42 C43 N15 0.1(7) . . . . ?
N16 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 N17 -0.8(5) . . . . ?
C44 C45 C46 C47 176.0(4) . . . . ?
N17 C46 C47 N18 5.1(5) . . . . ?
C45 C46 C47 N18 -171.5(4) . . . . ?
N17 C46 C47 C48 -177.5(4) . . . . ?
C45 C46 C47 C48 5.9(7) . . . . ?
N18 C47 C48 C49 0.4(7) . . . . ?
C46 C47 C48 C49 -177.0(4) . . . . ?
C47 C48 C49 C50 -0.2(7) . . . . ?
C48 C49 C50 C51 -0.3(7) . . . . ?
C49 C50 C51 N18 0.7(7) . . . . ?
O7 C52 C53 F7 170.3(4) . . . . ?
O6 C52 C53 F7 -10.9(5) . . . . ?
O7 C52 C53 F8 49.8(5) . . . . ?
O6 C52 C53 F8 -131.3(4) . . . . ?
O7 C52 C53 F9 -69.5(5) . . . . ?
O6 C52 C53 F9 109.4(5) . . . . ?
O9 C54 C55 F10 176.6(6) . . . . ?
O8 C54 C55 F10 -3.6(7) . . . . ?
O9 C54 C55 F11 -60.3(6) . . . . ?
O8 C54 C55 F11 119.4(5) . . . . ?
O9 C54 C55 F12 55.4(6) . . . . ?
O8 C54 C55 F12 -124.8(5) . . . . ?
C33 C34 C80 C35 0.8(7) . . . . ?
N12 C35 C80 C34 0.6(7) . . . . ?
C2 C1 N1 N2 -0.4(5) . . . . ?
C2 C1 N1 B1 174.4(4) . . . . ?
N4 B1 N1 C1 -120.0(4) . . . . ?
N7 B1 N1 C1 125.1(4) . . . . ?
N4 B1 N1 N2 54.4(5) . . . . ?
N7 B1 N1 N2 -60.5(5) . . . . ?
C2 C3 N2 N1 0.1(4) . . . . ?
C4 C3 N2 N1 -175.6(3) . . . . ?
C2 C3 N2 Eu1 179.3(3) . . . . ?
C4 C3 N2 Eu1 3.6(5) . . . . ?
C1 N1 N2 C3 0.2(4) . . . . ?
B1 N1 N2 C3 -175.2(4) . . . . ?
C1 N1 N2 Eu1 -178.9(3) . . . . ?
B1 N1 N2 Eu1 5.7(5) . . . . ?
C7 C8 N3 C4 1.6(6) . . . . ?
C7 C8 N3 Eu1 -165.0(3) . . . . ?
C5 C4 N3 C8 -3.3(6) . . . . ?
C3 C4 N3 C8 174.4(4) . . . . ?
C5 C4 N3 Eu1 164.7(3) . . . . ?
C3 C4 N3 Eu1 -17.5(4) . . . . ?
C10 C9 N4 N5 -0.5(5) . . . . ?
C10 C9 N4 B1 169.3(4) . . . . ?
N1 B1 N4 C9 126.8(5) . . . . ?
N7 B1 N4 C9 -115.1(5) . . . . ?
N1 B1 N4 N5 -64.2(5) . . . . ?
N7 B1 N4 N5 53.8(5) . . . . ?
C10 C11 N5 N4 -1.9(5) . . . . ?
C12 C11 N5 N4 175.5(4) . . . . ?
C10 C11 N5 Eu1 175.9(3) . . . . ?
C12 C11 N5 Eu1 -6.8(5) . . . . ?
C9 N4 N5 C11 1.5(5) . . . . ?
B1 N4 N5 C11 -169.6(4) . . . . ?
C9 N4 N5 Eu1 -176.2(3) . . . . ?
B1 N4 N5 Eu1 12.8(5) . . . . ?
C15 C16 N6 C12 0.8(6) . . . . ?
C15 C16 N6 Eu1 176.1(3) . . . . ?
C13 C12 N6 C16 -2.3(6) . . . . ?
C11 C12 N6 C16 178.9(4) . . . . ?
C13 C12 N6 Eu1 -177.9(3) . . . . ?
C11 C12 N6 Eu1 3.4(5) . . . . ?
C18 C17 N7 N8 0.1(5) . . . . ?
C18 C17 N7 B1 -161.7(4) . . . . ?
N1 B1 N7 N8 61.4(5) . . . . ?
N4 B1 N7 N8 -55.5(4) . . . . ?
N1 B1 N7 C17 -138.3(4) . . . . ?
N4 B1 N7 C17 104.8(5) . . . . ?
C18 C19 N8 N7 1.2(5) . . . . ?
C20 C19 N8 N7 -170.9(3) . . . . ?
C18 C19 N8 Eu1 173.7(3) . . . . ?
C20 C19 N8 Eu1 1.6(5) . . . . ?
C17 N7 N8 C19 -0.8(4) . . . . ?
B1 N7 N8 C19 163.2(3) . . . . ?
C17 N7 N8 Eu1 -172.7(3) . . . . ?
B1 N7 N8 Eu1 -8.7(5) . . . . ?
C23 C24 N9 C20 -0.7(7) . . . . ?
C23 C24 N9 Eu1 -168.2(4) . . . . ?
C21 C20 N9 C24 -1.1(6) . . . . ?
C19 C20 N9 C24 174.8(4) . . . . ?
C21 C20 N9 Eu1 167.3(3) . . . . ?
C19 C20 N9 Eu1 -16.8(5) . . . . ?
C30 C29 N10 N11 -0.1(5) . . . . ?
C30 C29 N10 B2 -178.8(4) . . . . ?
N16 B2 N10 C29 120.2(4) . . . . ?
N13 B2 N10 C29 -123.3(4) . . . . ?
N16 B2 N10 N11 -58.3(5) . . . . ?
N13 B2 N10 N11 58.1(5) . . . . ?
C30 C31 N11 N10 0.1(4) . . . . ?
C32 C31 N11 N10 178.2(3) . . . . ?
C30 C31 N11 Eu2 178.7(3) . . . . ?
C32 C31 N11 Eu2 -3.2(5) . . . . ?
C29 N10 N11 C31 0.0(4) . . . . ?
B2 N10 N11 C31 178.8(3) . . . . ?
C29 N10 N11 Eu2 -178.5(3) . . . . ?
B2 N10 N11 Eu2 0.3(5) . . . . ?
C80 C35 N12 C32 -1.9(6) . . . . ?
C80 C35 N12 Eu2 168.1(3) . . . . ?
C33 C32 N12 C35 1.8(6) . . . . ?
C31 C32 N12 C35 -178.5(4) . . . . ?
C33 C32 N12 Eu2 -168.9(3) . . . . ?
C31 C32 N12 Eu2 10.9(4) . . . . ?
C37 C36 N13 N14 -0.4(5) . . . . ?
C37 C36 N13 B2 167.8(4) . . . . ?
N10 B2 N13 C36 126.3(4) . . . . ?
N16 B2 N13 C36 -115.7(4) . . . . ?
N10 B2 N13 N14 -66.4(4) . . . . ?
N16 B2 N13 N14 51.5(5) . . . . ?
C37 C38 N14 N13 -1.7(4) . . . . ?
C39 C38 N14 N13 172.6(3) . . . . ?
C37 C38 N14 Eu2 175.2(3) . . . . ?
C39 C38 N14 Eu2 -10.5(5) . . . . ?
C36 N13 N14 C38 1.3(4) . . . . ?
B2 N13 N14 C38 -168.4(3) . . . . ?
C36 N13 N14 Eu2 -175.4(3) . . . . ?
B2 N13 N14 Eu2 14.9(5) . . . . ?
C42 C43 N15 C39 -0.1(6) . . . . ?
C42 C43 N15 Eu2 161.9(3) . . . . ?
C40 C39 N15 C43 0.0(6) . . . . ?
C38 C39 N15 C43 -176.9(4) . . . . ?
C40 C39 N15 Eu2 -162.8(3) . . . . ?
C38 C39 N15 Eu2 20.2(4) . . . . ?
C45 C44 N16 N17 0.9(5) . . . . ?
C45 C44 N16 B2 -165.7(4) . . . . ?
N10 B2 N16 C44 -130.4(4) . . . . ?
N13 B2 N16 C44 111.7(5) . . . . ?
N10 B2 N16 N17 64.2(5) . . . . ?
N13 B2 N16 N17 -53.7(5) . . . . ?
C45 C46 N17 N16 1.4(4) . . . . ?
C47 C46 N17 N16 -175.9(3) . . . . ?
C45 C46 N17 Eu2 179.2(3) . . . . ?
C47 C46 N17 Eu2 2.0(5) . . . . ?
C44 N16 N17 C46 -1.4(4) . . . . ?
B2 N16 N17 C46 166.8(3) . . . . ?
C44 N16 N17 Eu2 -179.1(3) . . . . ?
B2 N16 N17 Eu2 -11.0(5) . . . . ?
C50 C51 N18 C47 -0.6(6) . . . . ?
C50 C51 N18 Eu2 -173.6(3) . . . . ?
C48 C47 N18 C51 0.0(6) . . . . ?
C46 C47 N18 C51 177.5(4) . . . . ?
C48 C47 N18 Eu2 173.5(3) . . . . ?
C46 C47 N18 Eu2 -9.0(4) . . . . ?
O2 C25 O1 Eu1 -18.3(7) . . . . ?
C26 C25 O1 Eu1 161.7(3) . . . . ?
O5 C27 O4 Eu1 0.1(8) . . . . ?
C28 C27 O4 Eu1 176.9(3) . . . . ?
O7 C52 O6 Eu2 29.6(6) . . . . ?
C53 C52 O6 Eu2 -149.1(3) . . . . ?
O9 C54 O8 Eu2 20.4(7) . . . . ?
C55 C54 O8 Eu2 -159.3(3) . . . . ?

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
O3 H3A O5 0.846(19) 1.87(3) 2.642(5) 151(3) .
O3 H3B O2 0.835(19) 1.90(3) 2.674(4) 153(3) .
O10 H10A O7 0.853(19) 1.92(3) 2.685(4) 149(3) .
O10 H10B O9 0.850(19) 1.85(3) 2.625(5) 152(3) .

_refine_diff_density_max         1.649
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.136


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_tbp
_database_code_depnum_ccdc_archive 'CCDC 1518616'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 B N9 O5 Tb, C H2 Cl2'
_chemical_formula_sum            'C47 H37 B Cl2 N9 O5 Tb'
_chemical_formula_weight         1048.48

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.890(3)
_cell_length_b                   10.788(3)
_cell_length_c                   37.304(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.139(4)
_cell_angle_gamma                90
_cell_volume                     4365(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8828
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.57

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.802
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42658
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.096
_diffrn_reflns_theta_max         30.928
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13536
_reflns_number_gt                10332
_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-2014/6 (Sheldrick, 2015)'
_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)+(0.0611P)²+2.6595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         13536
_refine_ls_number_parameters     590
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_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
Tb1 Tb 0.11668(2) -2.40934(2) 0.40825(2) 0.02688(6) Uani 1 1 d . . . . .
B1 B 0.3954(5) -2.4224(5) 0.35515(15) 0.0424(12) Uani 1 1 d . . . . .
H1B H 0.475(5) -2.424(4) 0.3384(14) 0.045(14) Uiso 1 1 d . . . . .
N1 N 0.3031(3) -2.5260(3) 0.34386(10) 0.0392(8) Uani 1 1 d . . . . .
N2 N 0.1914(3) -2.5312(3) 0.35718(9) 0.0350(7) Uani 1 1 d . . . . .
N3 N -0.0370(3) -2.5806(3) 0.37526(10) 0.0351(7) Uani 1 1 d . . . . .
N4 N 0.3301(3) -2.2960(3) 0.35021(10) 0.0390(8) Uani 1 1 d . . . . .
N5 N 0.2405(3) -2.2657(3) 0.37194(9) 0.0353(7) Uani 1 1 d . . . . .
N6 N 0.0875(4) -2.1620(3) 0.41572(10) 0.0413(9) Uani 1 1 d . . . . .
N7 N 0.4374(3) -2.4335(3) 0.39537(11) 0.0423(9) Uani 1 1 d . . . . .
N8 N 0.3518(3) -2.4227(3) 0.41971(10) 0.0357(8) Uani 1 1 d . . . . .
N9 N 0.2164(3) -2.3547(3) 0.47305(9) 0.0361(7) Uani 1 1 d . . . . .
O1 O 0.1358(3) -2.5882(2) 0.44036(8) 0.0393(7) Uani 1 1 d . . . . .
O2 O 0.1529(3) -2.6458(3) 0.49765(9) 0.0560(9) Uani 1 1 d . . . . .
O3 O -0.0221(2) -2.3235(2) 0.36302(8) 0.0339(6) Uani 1 1 d . . . . .
O4 O -0.2053(3) -2.2857(3) 0.38292(9) 0.0542(9) Uani 1 1 d . . . . .
O5 O -0.0704(3) -2.3881(2) 0.43660(8) 0.0351(6) Uani 1 1 d . . . . .
C1 C 0.3106(5) -2.6165(4) 0.31961(14) 0.0516(13) Uani 1 1 d . . . . .
H1A H 0.3787 -2.6325 0.3069 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2029(5) -2.6815(4) 0.31642(13) 0.0538(13) Uani 1 1 d . . . . .
H2A H 0.1824 -2.7487 0.3015 0.065 Uiso 1 1 calc R U . . .
C3 C 0.1306(4) -2.6246(4) 0.34057(11) 0.0372(9) Uani 1 1 d . . . . .
C4 C 0.0039(4) -2.6486(4) 0.34838(11) 0.0381(9) Uani 1 1 d . . . . .
C5 C -0.0709(6) -2.7334(5) 0.32876(15) 0.0607(15) Uani 1 1 d . . . . .
H5A H -0.0399 -2.7791 0.3104 0.073 Uiso 1 1 calc R U . . .
C6 C -0.1891(6) -2.7493(6) 0.33643(17) 0.0735(18) Uani 1 1 d . . . . .
H6A H -0.2401 -2.8059 0.3235 0.088 Uiso 1 1 calc R U . . .
C7 C -0.2328(5) -2.6801(5) 0.36367(17) 0.0665(16) Uani 1 1 d . . . . .
H7A H -0.3135 -2.6892 0.3696 0.080 Uiso 1 1 calc R U . . .
C8 C -0.1542(4) -2.5976(4) 0.38178(14) 0.0454(11) Uani 1 1 d . . . . .
H8A H -0.1846 -2.5503 0.3998 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3603(4) -2.1925(5) 0.33252(13) 0.0486(12) Uani 1 1 d . . . . .
H9A H 0.4192 -2.1885 0.3160 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2914(5) -2.0947(4) 0.34250(15) 0.0511(12) Uani 1 1 d . . . . .
H10A H 0.2931 -2.0132 0.3344 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2176(4) -2.1455(4) 0.36768(12) 0.0375(9) Uani 1 1 d . . . . .
C12 C 0.1320(4) -2.0876(4) 0.39042(13) 0.0397(10) Uani 1 1 d . . . . .
C13 C 0.1012(5) -1.9626(4) 0.38756(15) 0.0536(13) Uani 1 1 d . . . . .
H13A H 0.1338 -1.9131 0.3703 0.064 Uiso 1 1 calc R U . . .
C14 C 0.0224(6) -1.9131(4) 0.41042(18) 0.0672(17) Uani 1 1 d . . . . .
H14A H -0.0007 -1.8302 0.4085 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0221(6) -1.9875(5) 0.43624(17) 0.0649(16) Uani 1 1 d . . . . .
H15A H -0.0740 -1.9559 0.4525 0.078 Uiso 1 1 calc R U . . .
C16 C 0.0125(5) -2.1101(4) 0.43735(15) 0.0528(13) Uani 1 1 d . . . . .
H16A H -0.0193 -2.1603 0.4546 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5500(4) -2.4090(4) 0.41224(14) 0.0465(11) Uani 1 1 d . . . . .
H17A H 0.6236 -2.4095 0.4014 0.056 Uiso 1 1 calc R U . . .
C18 C 0.5390(4) -2.3834(5) 0.44786(15) 0.0490(12) Uani 1 1 d . . . . .
H18A H 0.6014 -2.3655 0.4658 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4109(4) -2.3904(3) 0.45098(12) 0.0342(9) Uani 1 1 d . . . . .
C20 C 0.3397(4) -2.3575(4) 0.48059(11) 0.0353(8) Uani 1 1 d . . . . .
C21 C 0.3943(5) -2.3269(5) 0.51423(14) 0.0543(12) Uani 1 1 d . . . . .
H21A H 0.4797 -2.3293 0.5186 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3236(6) -2.2932(6) 0.54110(15) 0.0652(15) Uani 1 1 d . . . . .
H22A H 0.3599 -2.2703 0.5636 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1971(5) -2.2941(5) 0.53391(13) 0.0548(13) Uani 1 1 d . . . . .
H23A H 0.1458 -2.2739 0.5517 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1492(4) -2.3256(4) 0.49990(12) 0.0458(11) Uani 1 1 d . . . . .
H24A H 0.0638 -2.3267 0.4953 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1770(4) -2.6562(4) 0.46595(11) 0.0327(8) Uani 1 1 d . . . . .
C26 C 0.2615(4) -2.7603(4) 0.45722(11) 0.0347(9) Uani 1 1 d . . . . .
C27 C 0.3218(4) -2.7572(3) 0.42654(11) 0.0332(8) Uani 1 1 d . . . . .
H27A H 0.3082 -2.6909 0.4107 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4040(4) -2.8520(4) 0.41829(12) 0.0369(9) Uani 1 1 d . . . . .
C29 C 0.4196(5) -2.9549(4) 0.44206(14) 0.0489(11) Uani 1 1 d . . . . .
C30 C 0.3537(5) -2.9577(5) 0.47272(16) 0.0622(15) Uani 1 1 d . . . . .
H30A H 0.3611 -3.0261 0.4879 0.075 Uiso 1 1 calc R U . . .
C31 C 0.2796(4) -2.8627(4) 0.48047(13) 0.0480(12) Uani 1 1 d . . . . .
H31A H 0.2399 -2.8650 0.5015 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4709(4) -2.8480(4) 0.38773(13) 0.0471(11) Uani 1 1 d . . . . .
H32A H 0.4590 -2.7826 0.3716 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5539(5) -2.9400(5) 0.38154(17) 0.0611(15) Uani 1 1 d . . . . .
H33A H 0.6004 -2.9344 0.3619 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5686(6) -3.0415(6) 0.40455(18) 0.0684(16) Uani 1 1 d . . . . .
H34A H 0.6234 -3.1043 0.3998 0.082 Uiso 1 1 calc R U . . .
C35 C 0.5032(6) -3.0493(5) 0.43394(17) 0.0645(15) Uani 1 1 d . . . . .
H35A H 0.5136 -3.1180 0.4490 0.077 Uiso 1 1 calc R U . . .
C36 C -0.1265(4) -2.2721(4) 0.36072(11) 0.0338(8) Uani 1 1 d . . . . .
C37 C -0.1563(4) -2.1852(3) 0.32993(11) 0.0315(8) Uani 1 1 d . . . . .
C38 C -0.0655(4) -2.1455(4) 0.30964(11) 0.0347(8) Uani 1 1 d . . . . .
H38A H 0.0137 -2.1772 0.3144 0.042 Uiso 1 1 calc R U . . .
C39 C -0.0882(4) -2.0574(4) 0.28163(12) 0.0395(9) Uani 1 1 d . . . . .
C40 C -0.2090(4) -2.0107(4) 0.27445(12) 0.0402(10) Uani 1 1 d . . . . .
C41 C -0.3026(4) -2.0554(4) 0.29483(13) 0.0437(10) Uani 1 1 d . . . . .
H41A H -0.3831 -2.0278 0.2897 0.052 Uiso 1 1 calc R U . . .
C42 C -0.2768(4) -2.1388(4) 0.32204(12) 0.0404(9) Uani 1 1 d . . . . .
H42A H -0.3396 -2.1652 0.3355 0.049 Uiso 1 1 calc R U . . .
C43 C 0.0052(5) -2.0148(5) 0.26100(14) 0.0582(14) Uani 1 1 d . . . . .
H43A H 0.0849 -2.0459 0.2653 0.070 Uiso 1 1 calc R U . . .
C44 C -0.0204(6) -1.9283(5) 0.23478(17) 0.0684(17) Uani 1 1 d . . . . .
H44A H 0.0419 -1.9007 0.2212 0.082 Uiso 1 1 calc R U . . .
C45 C -0.1389(6) -1.8811(5) 0.22812(16) 0.0644(16) Uani 1 1 d . . . . .
H45A H -0.1547 -1.8208 0.2105 0.077 Uiso 1 1 calc R U . . .
C46 C -0.2309(6) -1.9213(4) 0.24688(15) 0.0533(13) Uani 1 1 d . . . . .
H46A H -0.3100 -1.8900 0.2417 0.064 Uiso 1 1 calc R U . . .
C1S C -0.3254(9) -2.4655(9) 0.2800(3) 0.175(4) Uani 1 1 d D U . . .
H1SA H -0.2361 -2.4703 0.2826 0.209 Uiso 1 1 calc R U . . .
H1SB H -0.3531 -2.4378 0.3026 0.209 Uiso 1 1 calc R U . . .
Cl1 Cl -0.3748(6) -2.3603(4) 0.24508(15) 0.279(3) Uani 1 1 d D U . . .
Cl2 Cl -0.3873(5) -2.6088(4) 0.26868(12) 0.1954(17) Uani 1 1 d 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
Tb1 O1 2.271(3) . ?
Tb1 O3 2.353(3) . ?
Tb1 O5 2.389(3) . ?
Tb1 N2 2.509(3) . ?
Tb1 N5 2.526(3) . ?
Tb1 N8 2.562(3) . ?
Tb1 N9 2.627(4) . ?
Tb1 N6 2.704(3) . ?
Tb1 N3 2.713(3) . ?
B1 N7 1.534(7) . ?
B1 N1 1.536(7) . ?
B1 N4 1.542(6) . ?
N1 C1 1.339(6) . ?
N1 N2 1.355(4) . ?
N2 C3 1.329(5) . ?
N3 C8 1.333(6) . ?
N3 C4 1.350(5) . ?
N4 C9 1.352(5) . ?
N4 N5 1.364(4) . ?
N5 C11 1.328(5) . ?
N6 C16 1.323(6) . ?
N6 C12 1.361(6) . ?
N7 C17 1.353(6) . ?
N7 N8 1.363(4) . ?
N8 C19 1.327(6) . ?
N9 C24 1.330(5) . ?
N9 C20 1.347(5) . ?
O1 C25 1.255(5) . ?
O2 C25 1.239(5) . ?
O3 C36 1.260(5) . ?
O4 C36 1.254(4) . ?
C1 C2 1.363(7) . ?
C2 C3 1.391(6) . ?
C3 C4 1.458(6) . ?
C4 C5 1.389(6) . ?
C5 C6 1.355(8) . ?
C6 C7 1.379(8) . ?
C7 C8 1.370(7) . ?
C9 C10 1.365(7) . ?
C10 C11 1.401(6) . ?
C11 C12 1.457(6) . ?
C12 C13 1.391(6) . ?
C13 C14 1.371(8) . ?
C14 C15 1.375(8) . ?
C15 C16 1.374(6) . ?
C17 C18 1.373(7) . ?
C18 C19 1.412(6) . ?
C19 C20 1.449(6) . ?
C20 C21 1.380(7) . ?
C21 C22 1.367(7) . ?
C22 C23 1.380(8) . ?
C23 C24 1.371(7) . ?
C25 C26 1.505(5) . ?
C26 C27 1.370(5) . ?
C26 C31 1.407(6) . ?
C27 C28 1.411(5) . ?
C28 C32 1.408(6) . ?
C28 C29 1.422(6) . ?
C29 C30 1.404(7) . ?
C29 C35 1.417(6) . ?
C30 C31 1.352(7) . ?
C32 C33 1.375(7) . ?
C33 C34 1.391(9) . ?
C34 C35 1.363(8) . ?
C36 C37 1.495(6) . ?
C37 C38 1.368(5) . ?
C37 C42 1.411(6) . ?
C38 C39 1.417(6) . ?
C39 C43 1.407(6) . ?
C39 C40 1.412(6) . ?
C40 C41 1.410(6) . ?
C40 C46 1.415(6) . ?
C41 C42 1.366(6) . ?
C43 C44 1.363(7) . ?
C44 C45 1.389(9) . ?
C45 C46 1.345(8) . ?
C1S Cl2 1.724(8) . ?
C1S Cl1 1.774(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O3 137.36(11) . . ?
O1 Tb1 O5 83.65(10) . . ?
O3 Tb1 O5 76.18(10) . . ?
O1 Tb1 N2 86.26(11) . . ?
O3 Tb1 N2 83.85(11) . . ?
O5 Tb1 N2 137.19(11) . . ?
O1 Tb1 N5 140.90(11) . . ?
O3 Tb1 N5 73.34(10) . . ?
O5 Tb1 N5 134.10(10) . . ?
N2 Tb1 N5 71.90(11) . . ?
O1 Tb1 N8 79.70(11) . . ?
O3 Tb1 N8 135.26(10) . . ?
O5 Tb1 N8 144.17(11) . . ?
N2 Tb1 N8 73.14(11) . . ?
N5 Tb1 N8 63.29(11) . . ?
O1 Tb1 N9 72.22(11) . . ?
O3 Tb1 N9 139.27(10) . . ?
O5 Tb1 N9 82.51(10) . . ?
N2 Tb1 N9 132.91(11) . . ?
N5 Tb1 N9 99.16(11) . . ?
N8 Tb1 N9 62.26(11) . . ?
O1 Tb1 N6 142.19(11) . . ?
O3 Tb1 N6 67.14(11) . . ?
O5 Tb1 N6 75.35(10) . . ?
N2 Tb1 N6 130.10(11) . . ?
N5 Tb1 N6 61.53(11) . . ?
N8 Tb1 N6 99.39(11) . . ?
N9 Tb1 N6 74.12(11) . . ?
O1 Tb1 N3 71.59(11) . . ?
O3 Tb1 N3 67.18(10) . . ?
O5 Tb1 N3 75.53(10) . . ?
N2 Tb1 N3 61.82(11) . . ?
N5 Tb1 N3 120.78(11) . . ?
N8 Tb1 N3 127.16(11) . . ?
N9 Tb1 N3 139.27(10) . . ?
N6 Tb1 N3 130.18(11) . . ?
N7 B1 N1 110.0(4) . . ?
N7 B1 N4 106.2(4) . . ?
N1 B1 N4 109.1(4) . . ?
C1 N1 N2 109.2(4) . . ?
C1 N1 B1 129.6(4) . . ?
N2 N1 B1 121.1(3) . . ?
C3 N2 N1 106.7(3) . . ?
C3 N2 Tb1 124.7(2) . . ?
N1 N2 Tb1 128.3(3) . . ?
C8 N3 C4 116.5(4) . . ?
C8 N3 Tb1 124.9(3) . . ?
C4 N3 Tb1 118.4(3) . . ?
C9 N4 N5 108.1(4) . . ?
C9 N4 B1 131.3(3) . . ?
N5 N4 B1 119.2(3) . . ?
C11 N5 N4 107.4(3) . . ?
C11 N5 Tb1 124.1(3) . . ?
N4 N5 Tb1 128.1(2) . . ?
C16 N6 C12 116.8(4) . . ?
C16 N6 Tb1 124.4(3) . . ?
C12 N6 Tb1 117.3(3) . . ?
C17 N7 N8 108.6(4) . . ?
C17 N7 B1 128.2(4) . . ?
N8 N7 B1 118.9(3) . . ?
C19 N8 N7 107.5(3) . . ?
C19 N8 Tb1 122.0(3) . . ?
N7 N8 Tb1 128.8(3) . . ?
C24 N9 C20 117.0(4) . . ?
C24 N9 Tb1 122.4(3) . . ?
C20 N9 Tb1 120.6(3) . . ?
C25 O1 Tb1 155.2(3) . . ?
C36 O3 Tb1 137.7(3) . . ?
N1 C1 C2 109.2(4) . . ?
C1 C2 C3 104.5(4) . . ?
N2 C3 C2 110.4(4) . . ?
N2 C3 C4 118.9(3) . . ?
C2 C3 C4 130.7(4) . . ?
N3 C4 C5 122.2(4) . . ?
N3 C4 C3 115.7(4) . . ?
C5 C4 C3 122.2(4) . . ?
C6 C5 C4 119.7(5) . . ?
C5 C6 C7 119.0(5) . . ?
C8 C7 C6 118.2(5) . . ?
N3 C8 C7 124.5(4) . . ?
N4 C9 C10 110.0(4) . . ?
C9 C10 C11 104.1(4) . . ?
N5 C11 C10 110.4(4) . . ?
N5 C11 C12 118.2(4) . . ?
C10 C11 C12 131.2(4) . . ?
N6 C12 C13 121.8(4) . . ?
N6 C12 C11 115.9(4) . . ?
C13 C12 C11 122.2(4) . . ?
C14 C13 C12 119.3(5) . . ?
C13 C14 C15 119.2(4) . . ?
C16 C15 C14 118.1(5) . . ?
N6 C16 C15 124.8(5) . . ?
N7 C17 C18 109.6(4) . . ?
C17 C18 C19 104.0(4) . . ?
N8 C19 C18 110.3(4) . . ?
N8 C19 C20 118.9(4) . . ?
C18 C19 C20 130.5(4) . . ?
N9 C20 C21 121.7(4) . . ?
N9 C20 C19 115.9(4) . . ?
C21 C20 C19 122.4(4) . . ?
C22 C21 C20 120.4(5) . . ?
C21 C22 C23 118.3(5) . . ?
C24 C23 C22 118.2(5) . . ?
N9 C24 C23 124.5(5) . . ?
O2 C25 O1 125.6(4) . . ?
O2 C25 C26 117.4(4) . . ?
O1 C25 C26 117.1(3) . . ?
C27 C26 C31 118.9(4) . . ?
C27 C26 C25 120.7(3) . . ?
C31 C26 C25 120.4(3) . . ?
C26 C27 C28 121.7(4) . . ?
C32 C28 C27 122.7(4) . . ?
C32 C28 C29 119.1(4) . . ?
C27 C28 C29 118.2(4) . . ?
C30 C29 C35 122.9(5) . . ?
C30 C29 C28 118.9(4) . . ?
C35 C29 C28 118.1(5) . . ?
C31 C30 C29 121.1(4) . . ?
C30 C31 C26 121.1(4) . . ?
C33 C32 C28 120.7(5) . . ?
C32 C33 C34 120.3(5) . . ?
C35 C34 C33 120.4(5) . . ?
C34 C35 C29 121.3(5) . . ?
O4 C36 O3 124.8(4) . . ?
O4 C36 C37 117.8(3) . . ?
O3 C36 C37 117.4(3) . . ?
C38 C37 C42 118.6(4) . . ?
C38 C37 C36 120.3(3) . . ?
C42 C37 C36 121.1(3) . . ?
C37 C38 C39 122.1(4) . . ?
C43 C39 C40 119.1(4) . . ?
C43 C39 C38 122.3(4) . . ?
C40 C39 C38 118.5(4) . . ?
C41 C40 C39 118.8(4) . . ?
C41 C40 C46 122.9(5) . . ?
C39 C40 C46 118.3(4) . . ?
C42 C41 C40 121.1(4) . . ?
C41 C42 C37 120.9(4) . . ?
C44 C43 C39 120.3(5) . . ?
C43 C44 C45 120.5(5) . . ?
C46 C45 C44 120.8(5) . . ?
C45 C46 C40 120.9(5) . . ?
Cl2 C1S Cl1 108.0(5) . . ?

_refine_diff_density_max         1.524
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.150

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_10mz668_0m
_database_code_depnum_ccdc_archive 'CCDC 1518610'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H21 B Cl6 Eu N9 O5'
_chemical_formula_sum            'C28 H21 B Cl6 Eu N9 O5'
_chemical_formula_weight         939.01

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   34.660(5)
_cell_length_b                   10.1788(16)
_cell_length_c                   19.762(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.301(2)
_cell_angle_gamma                90
_cell_volume                     6970.1(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5221
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.38

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.313
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19447
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.062
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9949
_reflns_number_gt                7477
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure is isotypic to its Tb analogue, was solved 
by isomorphous replacement and refined in the same model as the 
Tb compound. 
The molecule shows systematic 1:1 disorder due to a close 
contact between H17 and its closest symmetry equivalent 
counterpart in a neighboring molecule. The disorder is most 
pronounced for the pyridyl-diazole unit H17 is belonging to 
with shifts of over 0.7 Angstrom. The disorder does however 
also extend to the two other diazole units and one of the
trichloro acetate groups. 
The disordered sections were restrained to have similar 
geometries, and Uij components of all disordered atoms were 
restrained to be similar for atoms closer to each other than 
1.7 Angstroms. The two C atoms of the disordered trichloro 
acetates were constrained to have identical ADPs. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+15.0531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9949
_refine_ls_number_parameters     703
_refine_ls_number_restraints     1050
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_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
C4 C 0.09032(9) -0.0959(3) -0.09519(15) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.08345(10) -0.1639(3) -0.15535(16) 0.0280(7) Uani 1 1 d . . . . .
H5 H 0.0599 -0.2100 -0.1625 0.034 Uiso 1 1 calc R U . . .
C6 C 0.11112(10) -0.1640(4) -0.20455(17) 0.0318(8) Uani 1 1 d . . . . .
H6 H 0.1068 -0.2101 -0.2458 0.038 Uiso 1 1 calc R U . . .
C7 C 0.14502(11) -0.0962(4) -0.19287(17) 0.0334(8) Uani 1 1 d . . . . .
H7 H 0.1646 -0.0947 -0.2258 0.040 Uiso 1 1 calc R U . . .
C8 C 0.14993(10) -0.0303(3) -0.13201(17) 0.0291(7) Uani 1 1 d . . . . .
H8 H 0.1732 0.0170 -0.1244 0.035 Uiso 1 1 calc R U . . .
N3 N 0.12369(8) -0.0293(2) -0.08314(12) 0.0213(5) Uani 1 1 d . . . . .
C12 C 0.18864(10) -0.0929(3) 0.11027(16) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.22154(12) -0.1580(4) 0.13392(19) 0.0376(9) Uani 1 1 d . . . . .
H13 H 0.2210 -0.2058 0.1752 0.045 Uiso 1 1 calc R U . . .
C14 C 0.25491(12) -0.1531(4) 0.0974(2) 0.0458(10) Uani 1 1 d . . . . .
H14 H 0.2777 -0.1961 0.1133 0.055 Uiso 1 1 calc R U . . .
C15 C 0.25455(11) -0.0849(4) 0.0377(2) 0.0389(9) Uani 1 1 d . . . . .
H15 H 0.2769 -0.0812 0.0109 0.047 Uiso 1 1 calc R U . . .
C16 C 0.22108(10) -0.0215(3) 0.01702(18) 0.0299(7) Uani 1 1 d . . . . .
H16 H 0.2214 0.0274 -0.0239 0.036 Uiso 1 1 calc R U . . .
N6 N 0.18816(8) -0.0250(3) 0.05116(13) 0.0227(6) Uani 1 1 d . . . . .
C25 C 0.19917(10) 0.2989(3) 0.10235(17) 0.0268(7) Uani 1 1 d . . . . .
C26 C 0.21552(10) 0.3441(3) 0.17305(18) 0.0310(8) Uani 1 1 d . . . . .
Cl1 Cl 0.17861(3) 0.40175(11) 0.22562(5) 0.0484(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23711(3) 0.20225(11) 0.21050(6) 0.0534(3) Uani 1 1 d . . . . .
Cl3 Cl 0.25022(3) 0.46932(11) 0.16688(5) 0.0497(3) Uani 1 1 d . . . . .
O3 O 0.17753(7) 0.2104(2) -0.04792(12) 0.0305(5) Uani 1 1 d D . . . .
H3A H 0.1714(8) 0.252(4) -0.0834(13) 0.046 Uiso 1 1 d D U . . .
H3B H 0.1961(7) 0.252(4) -0.0305(14) 0.046 Uiso 1 1 d D U . . .
Eu1 Eu 0.12793(5) 0.13240(19) 0.02317(10) 0.0316(6) Uani 0.5 1 d D U P A 1
O4 O 0.0915(4) 0.2252(16) -0.0715(6) 0.025(2) Uani 0.5 1 d D U P A 1
O5 O 0.1338(4) 0.311(2) -0.1437(11) 0.029(2) Uani 0.5 1 d D U P A 1
C27 C 0.1015(4) 0.2993(15) -0.1191(7) 0.027(2) Uani 0.5 1 d D U P A 1
C28 C 0.0683(3) 0.3889(10) -0.1479(5) 0.0312(14) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.05090(9) 0.4940(3) -0.08397(17) 0.0412(7) Uani 0.5 1 d D U P A 1
Cl5 Cl 0.0293(3) 0.2942(10) -0.1808(5) 0.0461(19) Uani 0.5 1 d D U P A 1
Cl6 Cl 0.08272(13) 0.4858(4) -0.2165(2) 0.0452(10) Uani 0.5 1 d D U P A 1
N5 N 0.1227(3) -0.0189(17) 0.1218(8) 0.0240(19) Uani 0.5 1 d D U P A 1
N4 N 0.0897(3) -0.0435(11) 0.1561(6) 0.0254(16) Uani 0.5 1 d D U P A 1
C9 C 0.0979(3) -0.1323(12) 0.2044(7) 0.028(2) Uani 0.5 1 d D U P A 1
H9 H 0.0803 -0.1641 0.2367 0.034 Uiso 0.5 1 calc R U P A 1
C10 C 0.1358(3) -0.1700(16) 0.1997(8) 0.0277(19) Uani 0.5 1 d D U P A 1
H10 H 0.1487 -0.2331 0.2275 0.033 Uiso 0.5 1 calc R U P A 1
C11 C 0.15242(10) -0.0978(3) 0.14589(15) 0.0252(6) Uani 0.5 1 d D U P A 1
C3 C 0.06306(9) -0.0959(3) -0.04027(16) 0.0223(6) Uani 0.5 1 d D U P A 1
C2 C 0.0269(3) -0.1572(11) -0.0310(7) 0.023(2) Uani 0.5 1 d D U P A 1
H2 H 0.0130 -0.2114 -0.0622 0.027 Uiso 0.5 1 calc R U P A 1
C1 C 0.0162(3) -0.1214(8) 0.0328(6) 0.0249(19) Uani 0.5 1 d D U P A 1
H1 H -0.0061 -0.1512 0.0552 0.030 Uiso 0.5 1 calc R U P A 1
N1 N 0.0427(3) -0.0368(8) 0.0586(5) 0.0229(16) Uani 0.5 1 d D U P A 1
N2 N 0.0709(4) -0.0177(13) 0.0132(5) 0.0209(18) Uani 0.5 1 d D U P A 1
B1 B 0.0501(3) 0.0127(9) 0.1321(5) 0.0261(17) Uani 0.5 1 d D U P A 1
H1A H 0.0292 -0.0187 0.1622 0.031 Uiso 0.5 1 calc R U P A 1
N7 N 0.0519(3) 0.1633(7) 0.1322(5) 0.0249(15) Uani 0.5 1 d D U P A 1
N8 N 0.0778(4) 0.2288(8) 0.0948(6) 0.0257(18) Uani 0.5 1 d D U P A 1
C17 C 0.0309(3) 0.2522(9) 0.1663(4) 0.0261(16) Uani 0.5 1 d D U P A 1
H17 H 0.0108 0.2320 0.1966 0.031 Uiso 0.5 1 calc R U P A 1
C18 C 0.0430(2) 0.3754(8) 0.1504(4) 0.0267(16) Uani 0.5 1 d D U P A 1
H18 H 0.0330 0.4564 0.1664 0.032 Uiso 0.5 1 calc R U P A 1
C19 C 0.0731(2) 0.3573(8) 0.1057(5) 0.0243(15) Uani 0.5 1 d D U P A 1
C20 C 0.0969(3) 0.4514(8) 0.0698(5) 0.0245(16) Uani 0.5 1 d D U P A 1
C21 C 0.0917(3) 0.5862(8) 0.0801(4) 0.0290(16) Uani 0.5 1 d D U P A 1
H21 H 0.0731 0.6176 0.1107 0.035 Uiso 0.5 1 calc R U P A 1
C22 C 0.1145(3) 0.6723(8) 0.0444(5) 0.0304(17) Uani 0.5 1 d D U P A 1
H22 H 0.1119 0.7644 0.0508 0.036 Uiso 0.5 1 calc R U P A 1
C23 C 0.1407(3) 0.6241(8) -0.0002(5) 0.0319(17) Uani 0.5 1 d D U P A 1
H23 H 0.1560 0.6824 -0.0259 0.038 Uiso 0.5 1 calc R U P A 1
C24 C 0.1448(3) 0.4875(9) -0.0074(5) 0.0302(18) Uani 0.5 1 d D U P A 1
H24 H 0.1633 0.4549 -0.0379 0.036 Uiso 0.5 1 calc R U P A 1
N9 N 0.1236(3) 0.4013(7) 0.0272(5) 0.0263(18) Uani 0.5 1 d D U P A 1
Eu1B Eu 0.12736(3) 0.13183(13) 0.02410(8) 0.0119(3) Uani 0.5 1 d D U P A 2
O4B O 0.0859(4) 0.2271(15) -0.0623(6) 0.022(2) Uani 0.5 1 d D U P A 2
O5B O 0.1254(4) 0.325(2) -0.1356(11) 0.033(3) Uani 0.5 1 d D U P A 2
C27B C 0.0942(4) 0.3009(15) -0.1098(6) 0.026(2) Uani 0.5 1 d D U P A 2
C28B C 0.0591(3) 0.3826(10) -0.1380(5) 0.0312(14) Uani 0.5 1 d D U P A 2
Cl4B Cl 0.03616(9) 0.4614(3) -0.06968(17) 0.0415(7) Uani 0.5 1 d D U P A 2
Cl5B Cl 0.0259(3) 0.2687(9) -0.1748(5) 0.0369(12) Uani 0.5 1 d D U P A 2
Cl6B Cl 0.07307(17) 0.4968(6) -0.1982(3) 0.0694(15) Uani 0.5 1 d D U P A 2
N5B N 0.1232(3) -0.0301(16) 0.1210(8) 0.0235(18) Uani 0.5 1 d D U P A 2
N4B N 0.0935(3) -0.0691(11) 0.1602(6) 0.0232(16) Uani 0.5 1 d D U P A 2
C9B C 0.1057(3) -0.1602(11) 0.2062(7) 0.0273(19) Uani 0.5 1 d D U P A 2
H9B H 0.0897 -0.2027 0.2380 0.033 Uiso 0.5 1 calc R U P A 2
C10B C 0.1443(3) -0.1815(16) 0.1999(8) 0.0275(19) Uani 0.5 1 d D U P A 2
H10B H 0.1611 -0.2376 0.2252 0.033 Uiso 0.5 1 calc R U P A 2
C11B C 0.15242(10) -0.0978(3) 0.14589(15) 0.0252(6) Uani 0.5 1 d D U P A 2
C3B C 0.06306(9) -0.0959(3) -0.04027(16) 0.0223(6) Uani 0.5 1 d D U P A 2
C2B C 0.0321(3) -0.1816(11) -0.0288(7) 0.024(2) Uani 0.5 1 d D U P A 2
H2B H 0.0208 -0.2434 -0.0595 0.029 Uiso 0.5 1 calc R U P A 2
C1B C 0.0216(3) -0.1562(8) 0.0365(6) 0.0221(18) Uani 0.5 1 d D U P A 2
H1B H 0.0003 -0.1939 0.0588 0.026 Uiso 0.5 1 calc R U P A 2
N1B N 0.0468(3) -0.0686(8) 0.0637(5) 0.0225(16) Uani 0.5 1 d D U P A 2
N2B N 0.0726(4) -0.0315(13) 0.0164(5) 0.0229(19) Uani 0.5 1 d D U P A 2
B1B B 0.0526(3) -0.0247(9) 0.1383(5) 0.0245(17) Uani 0.5 1 d D U P A 2
H1C H 0.0326 -0.0648 0.1677 0.029 Uiso 0.5 1 calc R U P A 2
N7B N 0.0512(3) 0.1245(7) 0.1416(5) 0.0251(15) Uani 0.5 1 d D U P A 2
N8B N 0.0751(3) 0.2016(8) 0.1047(6) 0.0252(18) Uani 0.5 1 d D U P A 2
C17B C 0.0271(2) 0.2014(8) 0.1783(4) 0.0238(15) Uani 0.5 1 d D U P A 2
H17B H 0.0078 0.1710 0.2080 0.029 Uiso 0.5 1 calc R U P A 2
C18B C 0.0354(2) 0.3297(9) 0.1649(4) 0.0235(15) Uani 0.5 1 d D U P A 2
H18B H 0.0235 0.4054 0.1833 0.028 Uiso 0.5 1 calc R U P A 2
C19B C 0.0648(3) 0.3264(8) 0.1188(5) 0.0240(15) Uani 0.5 1 d D U P A 2
C20B C 0.0861(3) 0.4311(8) 0.0857(4) 0.0237(16) Uani 0.5 1 d D U P A 2
C21B C 0.0775(2) 0.5638(7) 0.0973(4) 0.0270(16) Uani 0.5 1 d D U P A 2
H21B H 0.0579 0.5883 0.1277 0.032 Uiso 0.5 1 calc R U P A 2
C22B C 0.0982(3) 0.6578(9) 0.0634(4) 0.0285(16) Uani 0.5 1 d D U P A 2
H22B H 0.0927 0.7482 0.0703 0.034 Uiso 0.5 1 calc R U P A 2
C23B C 0.1266(3) 0.6225(9) 0.0200(4) 0.0280(15) Uani 0.5 1 d D U P A 2
H23B H 0.1409 0.6871 -0.0033 0.034 Uiso 0.5 1 calc R U P A 2
C24B C 0.1339(3) 0.4885(8) 0.0109(5) 0.0260(17) Uani 0.5 1 d D U P A 2
H24B H 0.1534 0.4631 -0.0194 0.031 Uiso 0.5 1 calc R U P A 2
N9B N 0.1146(3) 0.3951(7) 0.0432(5) 0.0225(16) Uani 0.5 1 d D U P A 2
O1 O 0.17002(7) 0.2261(2) 0.10719(11) 0.0270(5) Uani 1 1 d . . . . .
O2 O 0.21623(7) 0.3361(2) 0.05228(12) 0.0351(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C4 N3 1.357(4) . ?
C4 C5 1.391(4) . ?
C4 C3B 1.455(4) . ?
C4 C3 1.455(4) . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(5) . ?
C7 H7 0.9500 . ?
C8 N3 1.342(4) . ?
C8 H8 0.9500 . ?
N3 Eu1 2.670(3) . ?
N3 Eu1B 2.681(3) . ?
C12 N6 1.357(4) . ?
C12 C13 1.391(5) . ?
C12 C11B 1.454(5) . ?
C12 C11 1.454(5) . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(5) . ?
C15 H15 0.9500 . ?
C16 N6 1.339(4) . ?
C16 H16 0.9500 . ?
N6 Eu1 2.679(3) . ?
N6 Eu1B 2.688(3) . ?
C25 O2 1.225(4) . ?
C25 O1 1.258(4) . ?
C25 C26 1.565(5) . ?
C26 Cl3 1.758(3) . ?
C26 Cl1 1.767(4) . ?
C26 Cl2 1.780(4) . ?
O3 Eu1 2.381(3) . ?
O3 Eu1B 2.409(3) . ?
O3 H3A 0.840(18) . ?
O3 H3B 0.838(18) . ?
Eu1 O1 2.384(3) . ?
Eu1 O4 2.425(9) . ?
Eu1 N8 2.470(8) . ?
Eu1 N5 2.494(8) . ?
Eu1 N2 2.503(8) . ?
Eu1 N9 2.743(7) . ?
O4 C27 1.260(10) . ?
O5 C27 1.235(11) . ?
C27 C28 1.566(10) . ?
C28 Cl6 1.759(9) . ?
C28 Cl5 1.771(9) . ?
C28 Cl4 1.771(9) . ?
N5 N4 1.363(10) . ?
N5 C11 1.383(9) . ?
N4 C9 1.340(10) . ?
N4 B1 1.552(10) . ?
C9 C10 1.372(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.426(10) . ?
C10 H10 0.9500 . ?
C3 N2 1.345(9) . ?
C3 C2 1.416(9) . ?
C2 C1 1.372(10) . ?
C2 H2 0.9500 . ?
C1 N1 1.350(9) . ?
C1 H1 0.9500 . ?
N1 N2 1.354(9) . ?
N1 B1 1.553(9) . ?
B1 N7 1.534(10) . ?
B1 H1A 1.0000 . ?
N7 N8 1.352(9) . ?
N7 C17 1.352(9) . ?
N8 C19 1.336(9) . ?
C17 C18 1.361(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.459(10) . ?
C20 N9 1.362(9) . ?
C20 C21 1.399(9) . ?
C21 C22 1.383(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(9) . ?
C23 H23 0.9500 . ?
C24 N9 1.342(10) . ?
C24 H24 0.9500 . ?
Eu1B O1 2.386(2) . ?
Eu1B O4B 2.411(9) . ?
Eu1B N2B 2.525(8) . ?
Eu1B N5B 2.533(8) . ?
Eu1B N8B 2.541(8) . ?
Eu1B N9B 2.743(7) . ?
O4B C27B 1.241(10) . ?
O5B C27B 1.233(11) . ?
C27B C28B 1.565(10) . ?
C28B Cl6B 1.740(9) . ?
C28B Cl4B 1.774(9) . ?
C28B Cl5B 1.778(9) . ?
N5B C11B 1.310(9) . ?
N5B N4B 1.361(9) . ?
N4B C9B 1.359(10) . ?
N4B B1B 1.544(10) . ?
C9B C10B 1.365(11) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.399(10) . ?
C10B H10B 0.9500 . ?
C3B N2B 1.332(9) . ?
C3B C2B 1.407(10) . ?
C2B C1B 1.374(10) . ?
C2B H2B 0.9500 . ?
C1B N1B 1.351(9) . ?
C1B H1B 0.9500 . ?
N1B N2B 1.362(9) . ?
N1B B1B 1.549(9) . ?
B1B N7B 1.520(10) . ?
B1B H1C 1.0000 . ?
N7B N8B 1.364(9) . ?
N7B C17B 1.367(9) . ?
N8B C19B 1.350(9) . ?
C17B C18B 1.365(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.382(10) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.460(10) . ?
C20B N9B 1.362(9) . ?
C20B C21B 1.403(9) . ?
C21B C22B 1.379(11) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.367(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.400(10) . ?
C23B H23B 0.9500 . ?
C24B N9B 1.333(9) . ?
C24B H24B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C4 C5 121.8(3) . . ?
N3 C4 C3B 115.7(3) . . ?
C5 C4 C3B 122.4(3) . . ?
N3 C4 C3 115.7(3) . . ?
C5 C4 C3 122.4(3) . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N3 C8 C7 123.9(3) . . ?
N3 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C8 N3 C4 117.3(3) . . ?
C8 N3 Eu1 123.0(2) . . ?
C4 N3 Eu1 118.5(2) . . ?
C8 N3 Eu1B 123.6(2) . . ?
C4 N3 Eu1B 118.0(2) . . ?
N6 C12 C13 121.7(3) . . ?
N6 C12 C11B 116.1(3) . . ?
C13 C12 C11B 122.1(3) . . ?
N6 C12 C11 116.1(3) . . ?
C13 C12 C11 122.1(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N6 C16 C15 123.9(3) . . ?
N6 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C16 N6 C12 117.0(3) . . ?
C16 N6 Eu1 123.3(2) . . ?
C12 N6 Eu1 118.5(2) . . ?
C16 N6 Eu1B 123.9(2) . . ?
C12 N6 Eu1B 117.9(2) . . ?
O2 C25 O1 130.3(3) . . ?
O2 C25 C26 117.3(3) . . ?
O1 C25 C26 112.4(3) . . ?
C25 C26 Cl3 112.7(2) . . ?
C25 C26 Cl1 111.7(2) . . ?
Cl3 C26 Cl1 107.80(18) . . ?
C25 C26 Cl2 105.8(2) . . ?
Cl3 C26 Cl2 109.6(2) . . ?
Cl1 C26 Cl2 109.2(2) . . ?
Eu1 O3 H3A 119.2(18) . . ?
Eu1B O3 H3A 119.2(18) . . ?
Eu1 O3 H3B 119.0(18) . . ?
Eu1B O3 H3B 118.9(18) . . ?
H3A O3 H3B 106(3) . . ?
O3 Eu1 O1 80.73(10) . . ?
O3 Eu1 O4 77.6(4) . . ?
O1 Eu1 O4 132.9(4) . . ?
O3 Eu1 N8 137.1(2) . . ?
O1 Eu1 N8 82.5(3) . . ?
O4 Eu1 N8 85.8(5) . . ?
O3 Eu1 N5 137.2(2) . . ?
O1 Eu1 N5 75.9(5) . . ?
O4 Eu1 N5 142.9(5) . . ?
N8 Eu1 N5 74.5(4) . . ?
O3 Eu1 N2 137.5(2) . . ?
O1 Eu1 N2 140.2(3) . . ?
O4 Eu1 N2 77.3(4) . . ?
N8 Eu1 N2 73.9(4) . . ?
N5 Eu1 N2 67.2(4) . . ?
O3 Eu1 N3 76.64(10) . . ?
O1 Eu1 N3 144.71(11) . . ?
O4 Eu1 N3 67.3(4) . . ?
N8 Eu1 N3 132.0(3) . . ?
N5 Eu1 N3 103.3(5) . . ?
N2 Eu1 N3 62.1(2) . . ?
O3 Eu1 N6 75.62(10) . . ?
O1 Eu1 N6 68.52(9) . . ?
O4 Eu1 N6 141.4(4) . . ?
N8 Eu1 N6 132.4(3) . . ?
N5 Eu1 N6 62.6(3) . . ?
N2 Eu1 N6 105.2(4) . . ?
N3 Eu1 N6 79.78(9) . . ?
O3 Eu1 N9 74.06(19) . . ?
O1 Eu1 N9 67.3(2) . . ?
O4 Eu1 N9 66.8(4) . . ?
N8 Eu1 N9 63.1(3) . . ?
N5 Eu1 N9 126.0(5) . . ?
N2 Eu1 N9 124.6(4) . . ?
N3 Eu1 N9 129.5(2) . . ?
N6 Eu1 N9 129.3(2) . . ?
C27 O4 Eu1 131.4(9) . . ?
O5 C27 O4 128.1(12) . . ?
O5 C27 C28 117.9(11) . . ?
O4 C27 C28 114.0(9) . . ?
C27 C28 Cl6 112.8(7) . . ?
C27 C28 Cl5 111.4(8) . . ?
Cl6 C28 Cl5 104.5(6) . . ?
C27 C28 Cl4 110.6(7) . . ?
Cl6 C28 Cl4 108.6(5) . . ?
Cl5 C28 Cl4 108.8(6) . . ?
N4 N5 C11 110.4(6) . . ?
N4 N5 Eu1 125.4(6) . . ?
C11 N5 Eu1 124.0(6) . . ?
C9 N4 N5 108.1(7) . . ?
C9 N4 B1 129.7(8) . . ?
N5 N4 B1 121.7(8) . . ?
N4 C9 C10 109.2(8) . . ?
N4 C9 H9 125.4 . . ?
C10 C9 H9 125.4 . . ?
C9 C10 C11 108.0(8) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
N5 C11 C10 104.2(7) . . ?
N5 C11 C12 117.3(5) . . ?
C10 C11 C12 138.4(5) . . ?
N2 C3 C2 108.8(7) . . ?
N2 C3 C4 117.6(5) . . ?
C2 C3 C4 133.5(6) . . ?
C1 C2 C3 105.1(8) . . ?
C1 C2 H2 127.5 . . ?
C3 C2 H2 127.5 . . ?
N1 C1 C2 108.7(8) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C1 N1 N2 109.7(7) . . ?
C1 N1 B1 131.0(8) . . ?
N2 N1 B1 117.8(8) . . ?
C3 N2 N1 107.4(6) . . ?
C3 N2 Eu1 124.6(6) . . ?
N1 N2 Eu1 128.0(6) . . ?
N7 B1 N4 109.5(7) . . ?
N7 B1 N1 109.4(7) . . ?
N4 B1 N1 107.0(8) . . ?
N7 B1 H1A 110.3 . . ?
N4 B1 H1A 110.3 . . ?
N1 B1 H1A 110.3 . . ?
N8 N7 C17 108.3(7) . . ?
N8 N7 B1 121.2(7) . . ?
C17 N7 B1 130.4(8) . . ?
C19 N8 N7 108.1(7) . . ?
C19 N8 Eu1 124.8(6) . . ?
N7 N8 Eu1 127.0(5) . . ?
N7 C17 C18 109.2(7) . . ?
N7 C17 H17 125.4 . . ?
C18 C17 H17 125.4 . . ?
C17 C18 C19 105.3(7) . . ?
C17 C18 H18 127.4 . . ?
C19 C18 H18 127.4 . . ?
N8 C19 C18 109.0(8) . . ?
N8 C19 C20 119.5(7) . . ?
C18 C19 C20 131.4(7) . . ?
N9 C20 C21 123.3(8) . . ?
N9 C20 C19 117.0(6) . . ?
C21 C20 C19 119.8(8) . . ?
C22 C21 C20 118.0(8) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 119.7(7) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.2(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N9 C24 C23 122.6(9) . . ?
N9 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 N9 C20 117.2(7) . . ?
C24 N9 Eu1 127.4(6) . . ?
C20 N9 Eu1 115.5(5) . . ?
O1 Eu1B O3 80.13(9) . . ?
O1 Eu1B O4B 132.5(4) . . ?
O3 Eu1B O4B 82.8(4) . . ?
O1 Eu1B N2B 139.4(3) . . ?
O3 Eu1B N2B 137.3(2) . . ?
O4B Eu1B N2B 77.7(5) . . ?
O1 Eu1B N5B 77.7(5) . . ?
O3 Eu1B N5B 135.8(2) . . ?
O4B Eu1B N5B 139.0(5) . . ?
N2B Eu1B N5B 64.0(4) . . ?
O1 Eu1B N8B 84.0(3) . . ?
O3 Eu1B N8B 144.3(2) . . ?
O4B Eu1B N8B 84.8(4) . . ?
N2B Eu1B N8B 71.1(4) . . ?
N5B Eu1B N8B 69.8(4) . . ?
O1 Eu1B N3 143.86(10) . . ?
O3 Eu1B N3 75.99(9) . . ?
O4B Eu1B N3 70.7(4) . . ?
N2B Eu1B N3 61.8(2) . . ?
N5B Eu1B N3 101.4(5) . . ?
N8B Eu1B N3 130.2(3) . . ?
O1 Eu1B N6 68.34(8) . . ?
O3 Eu1B N6 75.01(9) . . ?
O4B Eu1B N6 146.3(4) . . ?
N2B Eu1B N6 101.9(4) . . ?
N5B Eu1B N6 61.3(2) . . ?
N8B Eu1B N6 127.5(3) . . ?
N3 Eu1B N6 79.44(8) . . ?
O1 Eu1B N9B 67.2(2) . . ?
O3 Eu1B N9B 82.98(17) . . ?
O4B Eu1B N9B 67.0(4) . . ?
N2B Eu1B N9B 121.9(4) . . ?
N5B Eu1B N9B 121.3(5) . . ?
N8B Eu1B N9B 61.4(2) . . ?
N3 Eu1B N9B 134.6(2) . . ?
N6 Eu1B N9B 132.9(2) . . ?
C27B O4B Eu1B 129.4(9) . . ?
O5B C27B O4B 131.1(12) . . ?
O5B C27B C28B 115.3(11) . . ?
O4B C27B C28B 113.5(9) . . ?
C27B C28B Cl6B 111.9(7) . . ?
C27B C28B Cl4B 109.1(7) . . ?
Cl6B C28B Cl4B 110.8(6) . . ?
C27B C28B Cl5B 106.8(8) . . ?
Cl6B C28B Cl5B 110.1(6) . . ?
Cl4B C28B Cl5B 108.0(6) . . ?
C11B N5B N4B 102.7(6) . . ?
C11B N5B Eu1B 124.7(6) . . ?
N4B N5B Eu1B 132.5(6) . . ?
C9B N4B N5B 110.7(7) . . ?
C9B N4B B1B 131.0(8) . . ?
N5B N4B B1B 117.3(8) . . ?
N4B C9B C10B 109.6(8) . . ?
N4B C9B H9B 125.2 . . ?
C10B C9B H9B 125.2 . . ?
C9B C10B C11B 100.8(8) . . ?
C9B C10B H10B 129.6 . . ?
C11B C10B H10B 129.6 . . ?
N5B C11B C10B 116.1(7) . . ?
N5B C11B C12 117.9(5) . . ?
C10B C11B C12 125.5(5) . . ?
N2B C3B C2B 110.3(7) . . ?
N2B C3B C4 118.3(5) . . ?
C2B C3B C4 129.1(6) . . ?
C1B C2B C3B 104.6(8) . . ?
C1B C2B H2B 127.7 . . ?
C3B C2B H2B 127.7 . . ?
N1B C1B C2B 108.5(8) . . ?
N1B C1B H1B 125.8 . . ?
C2B C1B H1B 125.8 . . ?
C1B N1B N2B 109.8(7) . . ?
C1B N1B B1B 129.6(8) . . ?
N2B N1B B1B 120.1(7) . . ?
C3B N2B N1B 106.6(6) . . ?
C3B N2B Eu1B 123.1(6) . . ?
N1B N2B Eu1B 130.2(6) . . ?
N7B B1B N4B 108.0(7) . . ?
N7B B1B N1B 109.0(7) . . ?
N4B B1B N1B 106.3(8) . . ?
N7B B1B H1C 111.1 . . ?
N4B B1B H1C 111.1 . . ?
N1B B1B H1C 111.1 . . ?
N8B N7B C17B 109.9(7) . . ?
N8B N7B B1B 122.2(7) . . ?
C17B N7B B1B 127.9(7) . . ?
C19B N8B N7B 105.4(7) . . ?
C19B N8B Eu1B 126.0(6) . . ?
N7B N8B Eu1B 128.6(5) . . ?
C18B C17B N7B 108.0(7) . . ?
C18B C17B H17B 126.0 . . ?
N7B C17B H17B 126.0 . . ?
C17B C18B C19B 105.5(7) . . ?
C17B C18B H18B 127.2 . . ?
C19B C18B H18B 127.2 . . ?
N8B C19B C18B 111.1(7) . . ?
N8B C19B C20B 117.2(7) . . ?
C18B C19B C20B 131.7(7) . . ?
N9B C20B C21B 121.3(8) . . ?
N9B C20B C19B 117.4(6) . . ?
C21B C20B C19B 121.3(7) . . ?
C22B C21B C20B 118.3(8) . . ?
C22B C21B H21B 120.9 . . ?
C20B C21B H21B 120.9 . . ?
C23B C22B C21B 120.8(7) . . ?
C23B C22B H22B 119.6 . . ?
C21B C22B H22B 119.6 . . ?
C22B C23B C24B 118.2(8) . . ?
C22B C23B H23B 120.9 . . ?
C24B C23B H23B 120.9 . . ?
N9B C24B C23B 122.6(8) . . ?
N9B C24B H24B 118.7 . . ?
C23B C24B H24B 118.7 . . ?
C24B N9B C20B 118.8(7) . . ?
C24B N9B Eu1B 123.1(5) . . ?
C20B N9B Eu1B 118.0(5) . . ?
C25 O1 Eu1 131.5(2) . . ?
C25 O1 Eu1B 132.1(2) . . ?

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
N3 C4 C5 C6 -0.2(5) . . . . ?
C3B C4 C5 C6 -177.6(3) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 N3 0.6(5) . . . . ?
C7 C8 N3 C4 -0.9(5) . . . . ?
C7 C8 N3 Eu1 -168.4(3) . . . . ?
C7 C8 N3 Eu1B -168.5(3) . . . . ?
C5 C4 N3 C8 0.6(4) . . . . ?
C3B C4 N3 C8 178.3(3) . . . . ?
C3 C4 N3 C8 178.3(3) . . . . ?
C5 C4 N3 Eu1 168.8(2) . . . . ?
C3 C4 N3 Eu1 -13.6(3) . . . . ?
C5 C4 N3 Eu1B 169.0(2) . . . . ?
C3B C4 N3 Eu1B -13.4(3) . . . . ?
N6 C12 C13 C14 0.8(5) . . . . ?
C11B C12 C13 C14 178.3(3) . . . . ?
C11 C12 C13 C14 178.3(3) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C14 C15 C16 N6 -1.7(6) . . . . ?
C15 C16 N6 C12 1.6(5) . . . . ?
C15 C16 N6 Eu1 168.4(3) . . . . ?
C15 C16 N6 Eu1B 168.3(3) . . . . ?
C13 C12 N6 C16 -1.1(5) . . . . ?
C11B C12 N6 C16 -178.8(3) . . . . ?
C11 C12 N6 C16 -178.8(3) . . . . ?
C13 C12 N6 Eu1 -168.6(3) . . . . ?
C11 C12 N6 Eu1 13.8(4) . . . . ?
C13 C12 N6 Eu1B -168.7(3) . . . . ?
C11B C12 N6 Eu1B 13.6(3) . . . . ?
O2 C25 C26 Cl3 12.3(4) . . . . ?
O1 C25 C26 Cl3 -168.8(2) . . . . ?
O2 C25 C26 Cl1 133.9(3) . . . . ?
O1 C25 C26 Cl1 -47.2(3) . . . . ?
O2 C25 C26 Cl2 -107.4(3) . . . . ?
O1 C25 C26 Cl2 71.5(3) . . . . ?
Eu1 O4 C27 O5 27(3) . . . . ?
Eu1 O4 C27 C28 -151.8(11) . . . . ?
O5 C27 C28 Cl6 4.0(18) . . . . ?
O4 C27 C28 Cl6 -177.4(11) . . . . ?
O5 C27 C28 Cl5 121.2(16) . . . . ?
O4 C27 C28 Cl5 -60.3(14) . . . . ?
O5 C27 C28 Cl4 -117.7(16) . . . . ?
O4 C27 C28 Cl4 60.8(14) . . . . ?
C11 N5 N4 C9 3.1(19) . . . . ?
Eu1 N5 N4 C9 178.2(12) . . . . ?
C11 N5 N4 B1 -169.4(12) . . . . ?
Eu1 N5 N4 B1 6(2) . . . . ?
N5 N4 C9 C10 -2.6(17) . . . . ?
B1 N4 C9 C10 169.0(13) . . . . ?
N4 C9 C10 C11 1.3(16) . . . . ?
N4 N5 C11 C10 -2.2(18) . . . . ?
Eu1 N5 C11 C10 -177.5(13) . . . . ?
N4 N5 C11 C12 174.2(10) . . . . ?
Eu1 N5 C11 C12 -1.1(18) . . . . ?
C9 C10 C11 N5 0.6(17) . . . . ?
C9 C10 C11 C12 -174.6(7) . . . . ?
N6 C12 C11 N5 -8.8(11) . . . . ?
C13 C12 C11 N5 173.6(11) . . . . ?
N6 C12 C11 C10 165.9(13) . . . . ?
C13 C12 C11 C10 -11.7(13) . . . . ?
N3 C4 C3 N2 8.2(9) . . . . ?
C5 C4 C3 N2 -174.2(9) . . . . ?
N3 C4 C3 C2 -176.3(8) . . . . ?
C5 C4 C3 C2 1.4(9) . . . . ?
N2 C3 C2 C1 -5.9(12) . . . . ?
C4 C3 C2 C1 178.2(5) . . . . ?
C3 C2 C1 N1 4.0(10) . . . . ?
C2 C1 N1 N2 -0.7(12) . . . . ?
C2 C1 N1 B1 -166.0(9) . . . . ?
C2 C3 N2 N1 5.6(14) . . . . ?
C4 C3 N2 N1 -177.8(7) . . . . ?
C2 C3 N2 Eu1 -174.7(9) . . . . ?
C4 C3 N2 Eu1 1.9(14) . . . . ?
C1 N1 N2 C3 -3.0(14) . . . . ?
B1 N1 N2 C3 164.4(9) . . . . ?
C1 N1 N2 Eu1 177.2(10) . . . . ?
B1 N1 N2 Eu1 -15.4(16) . . . . ?
C9 N4 B1 N7 128.6(13) . . . . ?
N5 N4 B1 N7 -60.8(16) . . . . ?
C9 N4 B1 N1 -113.0(13) . . . . ?
N5 N4 B1 N1 57.6(15) . . . . ?
C1 N1 B1 N7 -128.8(10) . . . . ?
N2 N1 B1 N7 67.0(12) . . . . ?
C1 N1 B1 N4 112.7(10) . . . . ?
N2 N1 B1 N4 -51.5(12) . . . . ?
N4 B1 N7 N8 58.7(12) . . . . ?
N1 B1 N7 N8 -58.2(12) . . . . ?
N4 B1 N7 C17 -120.2(11) . . . . ?
N1 B1 N7 C17 122.9(11) . . . . ?
C17 N7 N8 C19 0.2(12) . . . . ?
B1 N7 N8 C19 -178.9(9) . . . . ?
C17 N7 N8 Eu1 177.1(9) . . . . ?
B1 N7 N8 Eu1 -1.9(15) . . . . ?
N8 N7 C17 C18 0.7(11) . . . . ?
B1 N7 C17 C18 179.6(9) . . . . ?
N7 C17 C18 C19 -1.2(10) . . . . ?
N7 N8 C19 C18 -0.9(12) . . . . ?
Eu1 N8 C19 C18 -178.0(8) . . . . ?
N7 N8 C19 C20 -178.3(9) . . . . ?
Eu1 N8 C19 C20 4.7(14) . . . . ?
C17 C18 C19 N8 1.3(10) . . . . ?
C17 C18 C19 C20 178.2(9) . . . . ?
N8 C19 C20 N9 -1.1(13) . . . . ?
C18 C19 C20 N9 -177.7(9) . . . . ?
N8 C19 C20 C21 178.9(10) . . . . ?
C18 C19 C20 C21 2.3(14) . . . . ?
N9 C20 C21 C22 0.9(12) . . . . ?
C19 C20 C21 C22 -179.1(8) . . . . ?
C20 C21 C22 C23 1.0(11) . . . . ?
C21 C22 C23 C24 -1.8(12) . . . . ?
C22 C23 C24 N9 0.8(13) . . . . ?
C23 C24 N9 C20 1.0(13) . . . . ?
C23 C24 N9 Eu1 -178.5(7) . . . . ?
C21 C20 N9 C24 -1.9(13) . . . . ?
C19 C20 N9 C24 178.1(8) . . . . ?
C21 C20 N9 Eu1 177.7(7) . . . . ?
C19 C20 N9 Eu1 -2.3(10) . . . . ?
Eu1B O4B C27B O5B 17(3) . . . . ?
Eu1B O4B C27B C28B -158.3(10) . . . . ?
O5B C27B C28B Cl6B -2.6(18) . . . . ?
O4B C27B C28B Cl6B 173.6(11) . . . . ?
O5B C27B C28B Cl4B -125.5(15) . . . . ?
O4B C27B C28B Cl4B 50.7(14) . . . . ?
O5B C27B C28B Cl5B 117.9(16) . . . . ?
O4B C27B C28B Cl5B -65.8(13) . . . . ?
C11B N5B N4B C9B -1.1(18) . . . . ?
Eu1B N5B N4B C9B 179.7(14) . . . . ?
C11B N5B N4B B1B -170.9(11) . . . . ?
Eu1B N5B N4B B1B 10(2) . . . . ?
N5B N4B C9B C10B 1.7(17) . . . . ?
B1B N4B C9B C10B 169.6(13) . . . . ?
N4B C9B C10B C11B -1.4(15) . . . . ?
N4B N5B C11B C10B 0.2(19) . . . . ?
Eu1B N5B C11B C10B 179.5(12) . . . . ?
N4B N5B C11B C12 172.5(9) . . . . ?
Eu1B N5B C11B C12 -8.3(18) . . . . ?
C9B C10B C11B N5B 0.7(18) . . . . ?
C9B C10B C11B C12 -170.9(7) . . . . ?
N6 C12 C11B N5B -4.4(12) . . . . ?
C13 C12 C11B N5B 178.0(11) . . . . ?
N6 C12 C11B C10B 167.0(11) . . . . ?
C13 C12 C11B C10B -10.6(11) . . . . ?
N3 C4 C3B N2B 0.2(10) . . . . ?
C5 C4 C3B N2B 177.8(9) . . . . ?
N3 C4 C3B C2B -160.6(7) . . . . ?
C5 C4 C3B C2B 17.1(8) . . . . ?
N2B C3B C2B C1B 5.0(12) . . . . ?
C4 C3B C2B C1B 167.0(5) . . . . ?
C3B C2B C1B N1B -4.5(10) . . . . ?
C2B C1B N1B N2B 2.7(12) . . . . ?
C2B C1B N1B B1B -168.5(9) . . . . ?
C2B C3B N2B N1B -3.4(15) . . . . ?
C4 C3B N2B N1B -167.6(7) . . . . ?
C2B C3B N2B Eu1B 178.9(9) . . . . ?
C4 C3B N2B Eu1B 14.7(15) . . . . ?
C1B N1B N2B C3B 0.5(14) . . . . ?
B1B N1B N2B C3B 172.6(9) . . . . ?
C1B N1B N2B Eu1B 178.0(10) . . . . ?
B1B N1B N2B Eu1B -9.9(17) . . . . ?
C9B N4B B1B N7B 129.7(13) . . . . ?
N5B N4B B1B N7B -63.0(14) . . . . ?
C9B N4B B1B N1B -113.4(13) . . . . ?
N5B N4B B1B N1B 53.9(14) . . . . ?
C1B N1B B1B N7B -128.0(10) . . . . ?
N2B N1B B1B N7B 61.6(12) . . . . ?
C1B N1B B1B N4B 115.8(10) . . . . ?
N2B N1B B1B N4B -54.6(12) . . . . ?
N4B B1B N7B N8B 59.3(12) . . . . ?
N1B B1B N7B N8B -55.8(12) . . . . ?
N4B B1B N7B C17B -122.2(10) . . . . ?
N1B B1B N7B C17B 122.7(10) . . . . ?
C17B N7B N8B C19B -0.8(12) . . . . ?
B1B N7B N8B C19B 177.9(9) . . . . ?
C17B N7B N8B Eu1B -179.6(8) . . . . ?
B1B N7B N8B Eu1B -0.9(15) . . . . ?
N8B N7B C17B C18B 0.1(11) . . . . ?
B1B N7B C17B C18B -178.5(9) . . . . ?
N7B C17B C18B C19B 0.6(9) . . . . ?
N7B N8B C19B C18B 1.2(12) . . . . ?
Eu1B N8B C19B C18B -179.9(8) . . . . ?
N7B N8B C19B C20B 179.8(9) . . . . ?
Eu1B N8B C19B C20B -1.3(14) . . . . ?
C17B C18B C19B N8B -1.2(11) . . . . ?
C17B C18B C19B C20B -179.5(9) . . . . ?
N8B C19B C20B N9B 0.2(13) . . . . ?
C18B C19B C20B N9B 178.4(9) . . . . ?
N8B C19B C20B C21B -179.8(9) . . . . ?
C18B C19B C20B C21B -1.6(15) . . . . ?
N9B C20B C21B C22B 1.3(12) . . . . ?
C19B C20B C21B C22B -178.7(8) . . . . ?
C20B C21B C22B C23B -0.5(12) . . . . ?
C21B C22B C23B C24B 0.1(12) . . . . ?
C22B C23B C24B N9B -0.5(13) . . . . ?
C23B C24B N9B C20B 1.3(13) . . . . ?
C23B C24B N9B Eu1B 178.6(7) . . . . ?
C21B C20B N9B C24B -1.7(13) . . . . ?
C19B C20B N9B C24B 178.3(8) . . . . ?
C21B C20B N9B Eu1B -179.1(6) . . . . ?
C19B C20B N9B Eu1B 0.9(10) . . . . ?
O2 C25 O1 Eu1 -5.7(6) . . . . ?
C26 C25 O1 Eu1 175.6(2) . . . . ?
O2 C25 O1 Eu1B -6.0(6) . . . . ?
C26 C25 O1 Eu1B 175.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O5 0.840(18) 1.85(3) 2.61(2) 149(3) .
O3 H3B O2 0.838(18) 1.96(3) 2.690(3) 145(2) .

_refine_diff_density_max         1.445
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.111


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_12mz340_0m
_database_code_depnum_ccdc_archive 'CCDC 1518618'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_12mz340_0m          
;
PROBLEM: Check Calcd Residual Density  0.82A From     Tb1       6.18 eA-3  
RESPONSE:  A larger than expected residual density peak is observed. The 
structure was checked for twinning, wrongly assigned atom types, or 
structure modeling errors. No twinning is merohedric or non-merohedric 
twinning was observed. The nature of the Tb ion (located close to the 
large difference density peak) is confirmed by the synthesis and other 
analysis data. The structural model exhibits disorder of solvate molecules, 
which was carefully modeled. Changes to the solvate model did not affect 
the largest difference density peaks. The validity of the overall 
structure is not affected by the larger than usual difference density peak 
close to the heaviest atom. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C60 H48 B2 N18 O10 Tb2, 6(C H4 O), 1.084(H2 O)'
_chemical_formula_sum            'C66 H74.17 B2 N18 O17.08 Tb2'
_chemical_formula_weight         1732.33

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.432(3)
_cell_length_b                   13.512(3)
_cell_length_c                   13.553(3)
_cell_angle_alpha                111.837(3)
_cell_angle_beta                 116.813(3)
_cell_angle_gamma                94.321(4)
_cell_volume                     1803.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      31.57

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_F_000             872.8
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.026
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21240
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         31.763
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             11026
_reflns_number_gt                9891
_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       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_reduction        'SAINT, V7.66A (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Crystals rapidly desolvate upon being taken out of solution and break apart 
within seconds to less than a minute. 
Methanol solvate molecules are disordered over two alternative sets of 
positions. One set is associated with the presence of a water molecule. 
The other misses that water molecule. The disorder extends to one of the 
keto oxygen atoms of the bridging ligand, and to the H atom of one of 
the coordinated methanol OH groups. For all disordered methanol molecules
the C-O distances were restrained to be similar, and Uij components of 
all disordered atoms were restrained to be similar for disordered methanol 
and water atoms closer to each other than 1.7 Angstroms. The disordered 
keto atoms were constrained to have identical ADPs, and to be close to 
isotropic, and their C-O distances were restrained to be similar. Water 
and hydroxyl H atom positions were restrained based on hydrogen 
bonding considerations. The occupancy ratio between the two sets of 
solvate molecules refined to 0.542(8) to 0.458(8). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+9.4808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11026
_refine_ls_number_parameters     545
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1373
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.118
_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
Tb1 Tb 0.28910(2) 0.75066(2) 0.03762(2) 0.02516(7) Uani 1 1 d . . . . .
O1 O 0.2676(3) 0.7560(3) 0.1974(3) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.1903(18) 0.806(2) 0.324(3) 0.046(3) Uani 0.458(8) 1 d D U P A 1
O2B O 0.2065(15) 0.7738(16) 0.329(2) 0.046(3) Uani 0.542(8) 1 d D U P A 2
O3 O 0.3435(3) 0.9373(3) 0.1625(3) 0.0278(7) Uani 1 1 d . . . . .
O4 O 0.3707(5) 1.1115(4) 0.2819(4) 0.0515(12) Uani 1 1 d . . . . .
O5 O 0.0966(3) 0.5962(3) -0.1108(3) 0.0351(8) Uani 1 1 d . . . . .
H5A H 0.0997 0.5540 -0.1728 0.053 Uiso 0.458(8) 1 d R U P A 1
H5B H 0.0583 0.6126 -0.1693 0.053 Uiso 0.542(8) 1 d R U P A 2
O6 O 0.0501(10) 0.7384(11) 0.3966(11) 0.047(3) Uani 0.458(8) 1 d D . P A 1
H6A H 0.0974 0.7536 0.3721 0.071 Uiso 0.458(8) 1 d R U P A 1
C31 C -0.0513(19) 0.773(3) 0.336(4) 0.076(10) Uani 0.458(8) 1 d D . P A 1
H31A H -0.0223 0.8534 0.3626 0.114 Uiso 0.458(8) 1 calc R U P A 1
H31B H -0.1154 0.7596 0.3562 0.114 Uiso 0.458(8) 1 calc R U P A 1
H31C H -0.0877 0.7320 0.2459 0.114 Uiso 0.458(8) 1 calc R U P A 1
O6B O 0.0566(11) 0.8167(14) 0.4272(9) 0.080(4) Uani 0.542(8) 1 d D . P A 2
H6B H 0.1025 0.8328 0.4016 0.121 Uiso 0.542(8) 1 d R U P A 2
C31B C -0.062(2) 0.744(2) 0.328(3) 0.092(11) Uani 0.542(8) 1 d D . P A 2
H31D H -0.1097 0.7200 0.3601 0.138 Uiso 0.542(8) 1 calc R U P A 2
H31E H -0.0514 0.6791 0.2733 0.138 Uiso 0.542(8) 1 calc R U P A 2
H31F H -0.1073 0.7829 0.2814 0.138 Uiso 0.542(8) 1 calc R U P A 2
O7 O -0.0104(10) 0.5238(9) 0.3501(8) 0.049(3) Uani 0.458(8) 1 d D U P A 1
H7C H 0.0187 0.5832 0.3522 0.074 Uiso 0.458(8) 1 calc R U P A 1
C32 C 0.089(3) 0.492(2) 0.421(2) 0.090(6) Uani 0.458(8) 1 d D U P A 1
H32A H 0.1310 0.5473 0.5089 0.134 Uiso 0.458(8) 1 calc R U P A 1
H32B H 0.1491 0.4879 0.3932 0.134 Uiso 0.458(8) 1 calc R U P A 1
H32C H 0.0555 0.4190 0.4119 0.134 Uiso 0.458(8) 1 calc R U P A 1
O7B O 0.0640(15) 0.4449(11) 0.3373(13) 0.131(6) Uani 0.542(8) 1 d D U P A 2
H7B H 0.1309 0.4616 0.3380 0.196 Uiso 0.542(8) 1 calc DR U P A 2
C32B C 0.062(3) 0.534(2) 0.429(2) 0.132(8) Uani 0.542(8) 1 d D U P A 2
H32D H 0.0264 0.5054 0.4683 0.198 Uiso 0.542(8) 1 calc R U P A 2
H32E H 0.0110 0.5759 0.3929 0.198 Uiso 0.542(8) 1 calc R U P A 2
H32F H 0.1487 0.5821 0.4921 0.198 Uiso 0.542(8) 1 calc R U P A 2
O8B O 0.5662(13) 0.6962(8) 0.5164(9) 0.083(4) Uani 0.542(8) 1 d D U P A 2
H8B H 0.5852 0.7629 0.5679 0.125 Uiso 0.542(8) 1 d DR U P A 2
C33B C 0.648(2) 0.6459(13) 0.5746(15) 0.092(5) Uani 0.542(8) 1 d D U P A 2
H33D H 0.7301 0.6713 0.5852 0.138 Uiso 0.542(8) 1 calc R U P A 2
H33E H 0.6139 0.5648 0.5239 0.138 Uiso 0.542(8) 1 calc R U P A 2
H33F H 0.6577 0.6658 0.6562 0.138 Uiso 0.542(8) 1 calc R U P A 2
O9 O 0.2920(14) 0.6015(13) 0.3973(16) 0.146(7) Uani 0.542(8) 1 d D U P A 2
H9A H 0.3714 0.6216 0.4289 0.219 Uiso 0.542(8) 1 d DR U P A 2
H9B H 0.2667 0.6529 0.3760 0.219 Uiso 0.542(8) 1 d DR U P A 2
O8 O 0.548(2) 0.6661(16) 0.5979(18) 0.144(7) Uani 0.458(8) 1 d D U P A 1
H8A H 0.5809 0.7347 0.6282 0.216 Uiso 0.458(8) 1 d R U P A 1
C33 C 0.456(3) 0.6261(18) 0.4748(19) 0.101(6) Uani 0.458(8) 1 d D U P A 1
H33A H 0.4351 0.5446 0.4330 0.152 Uiso 0.458(8) 1 calc R U P A 1
H33B H 0.4883 0.6575 0.4352 0.152 Uiso 0.458(8) 1 calc R U P A 1
H33C H 0.3811 0.6478 0.4685 0.152 Uiso 0.458(8) 1 calc R U P A 1
N1 N 0.4489(4) 0.8313(3) -0.0907(4) 0.0274(8) Uani 1 1 d . . . . .
N2 N 0.4575(4) 0.8307(3) 0.0127(4) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.5316(4) 0.8146(3) 0.2214(4) 0.0279(8) Uani 1 1 d . . . . .
N4 N 0.2140(4) 0.7765(4) -0.2316(4) 0.0281(8) Uani 1 1 d . . . . .
N5 N 0.1823(4) 0.7879(3) -0.1435(3) 0.0257(7) Uani 1 1 d . . . . .
N6 N 0.0797(4) 0.8156(3) -0.0025(4) 0.0277(8) Uani 1 1 d . . . . .
N7 N 0.3268(4) 0.6305(3) -0.2189(4) 0.0295(8) Uani 1 1 d . . . . .
N8 N 0.3180(4) 0.6167(3) -0.1285(4) 0.0279(8) Uani 1 1 d . . . . .
N9 N 0.3236(4) 0.5602(3) 0.0440(4) 0.0288(8) Uani 1 1 d . . . . .
C1 C 0.5570(4) 0.8956(4) -0.0615(5) 0.0280(9) Uani 1 1 d . . . . .
H1 H 0.5733 0.9098 -0.1178 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6406(5) 0.9376(4) 0.0649(5) 0.0300(9) Uani 1 1 d . . . . .
H2 H 0.7243 0.9858 0.1127 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5740(4) 0.8931(4) 0.1068(4) 0.0271(9) Uani 1 1 d . . . . .
C4 C 0.6129(4) 0.8894(4) 0.2248(4) 0.0280(9) Uani 1 1 d . . . . .
C5 C 0.7306(5) 0.9542(5) 0.3316(5) 0.0365(11) Uani 1 1 d . . . . .
H5 H 0.7859 1.0076 0.3326 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7647(5) 0.9383(5) 0.4365(5) 0.0411(13) Uani 1 1 d . . . . .
H6 H 0.8438 0.9816 0.5105 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6843(5) 0.8605(5) 0.4327(5) 0.0374(12) Uani 1 1 d . . . . .
H7 H 0.7074 0.8473 0.5028 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5677(5) 0.8009(4) 0.3237(4) 0.0304(10) Uani 1 1 d . . . . .
H8 H 0.5109 0.7480 0.3218 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1258(5) 0.7957(4) -0.3211(4) 0.0317(10) Uani 1 1 d . . . . .
H9 H 0.1257 0.7918 -0.3926 0.038 Uiso 1 1 calc R U . . .
C10 C 0.0357(5) 0.8221(5) -0.2914(5) 0.0325(10) Uani 1 1 d . . . . .
H10 H -0.0375 0.8398 -0.3368 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0762(4) 0.8168(4) -0.1797(4) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.0194(4) 0.8335(4) -0.1030(4) 0.0266(8) Uani 1 1 d . . . . .
C13 C -0.0907(5) 0.8651(5) -0.1325(5) 0.0343(10) Uani 1 1 d . . . . .
H13 H -0.1309 0.8769 -0.2039 0.041 Uiso 1 1 calc R U . . .
C14 C -0.1412(5) 0.8791(5) -0.0577(5) 0.0391(12) Uani 1 1 d . . . . .
H14 H -0.2167 0.9000 -0.0771 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0795(5) 0.8621(5) 0.0457(5) 0.0353(11) Uani 1 1 d . . . . .
H15 H -0.1110 0.8722 0.0998 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0291(5) 0.8301(5) 0.0690(5) 0.0320(10) Uani 1 1 d . . . . .
H16 H 0.0702 0.8175 0.1398 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3434(5) 0.5382(4) -0.2883(5) 0.0344(11) Uani 1 1 d . . . . .
H17 H 0.3515 0.5269 -0.3578 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3465(5) 0.4639(4) -0.2419(5) 0.0355(11) Uani 1 1 d . . . . .
H18 H 0.3566 0.3917 -0.2719 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3313(4) 0.5173(4) -0.1403(4) 0.0293(9) Uani 1 1 d . . . . .
C20 C 0.3332(4) 0.4837(4) -0.0484(5) 0.0293(9) Uani 1 1 d . . . . .
C21 C 0.3453(5) 0.3804(4) -0.0547(5) 0.0351(11) Uani 1 1 d . . . . .
H21 H 0.3553 0.3297 -0.1185 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3426(5) 0.3519(4) 0.0321(6) 0.0400(12) Uani 1 1 d . . . . .
H22 H 0.3504 0.2815 0.0288 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3281(5) 0.4282(5) 0.1244(6) 0.0366(11) Uani 1 1 d . . . . .
H23 H 0.3240 0.4105 0.1844 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3199(5) 0.5308(4) 0.1269(5) 0.0336(10) Uani 1 1 d . . . . .
H24 H 0.3112 0.5831 0.1908 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4525(4) 0.9164(4) 0.5159(4) 0.0277(9) Uani 1 1 d . . . . .
H25 H 0.4186 0.8585 0.5267 0.033 Uiso 1 1 calc R U . . .
C26 C 0.3904(4) 0.9140(4) 0.3990(4) 0.0271(9) Uani 1 1 d . . . . .
C27 C 0.4377(4) 0.9996(4) 0.3827(4) 0.0255(8) Uani 1 1 d . . . . .
C28 C 0.2765(4) 0.8138(5) 0.3002(5) 0.0324(10) Uani 1 1 d D . . . .
C29 C 0.3782(4) 1.0162(4) 0.2666(4) 0.0278(9) Uani 1 1 d . . . . .
C30 C 0.0074(10) 0.5524(7) -0.0929(9) 0.082(3) Uani 1 1 d . . . . .
H30A H 0.0395 0.5828 -0.0037 0.098 Uiso 1 1 calc R U . . .
H30B H -0.0112 0.4711 -0.1297 0.098 Uiso 1 1 calc R U . . .
H30C H -0.0698 0.5721 -0.1326 0.098 Uiso 1 1 calc R U . . .
B1 B 0.3347(5) 0.7458(5) -0.2189(5) 0.0283(10) Uani 1 1 d . . . . .
H1A H 0.3462 0.7444 -0.2878 0.034 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
Tb1 O1 2.274(3) . ?
Tb1 O3 2.284(3) . ?
Tb1 O5 2.431(4) . ?
Tb1 N5 2.475(4) . ?
Tb1 N2 2.497(4) . ?
Tb1 N8 2.504(4) . ?
Tb1 N9 2.667(4) . ?
Tb1 N6 2.695(4) . ?
Tb1 N3 2.696(4) . ?
O1 C28 1.266(6) . ?
O2 C28 1.257(12) . ?
O2B C28 1.262(11) . ?
O3 C29 1.255(5) . ?
O4 C29 1.244(6) . ?
O5 C30 1.375(8) . ?
O5 H5A 0.8423 . ?
O5 H5B 0.8421 . ?
O6 C31 1.391(15) . ?
O6 H6A 0.8412 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O6B C31B 1.396(16) . ?
O6B H6B 0.8414 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
O7 C32 1.395(14) . ?
O7 H7C 0.8400 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O7B C32B 1.380(16) . ?
O7B H7B 0.8400 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
O8B C33B 1.377(15) . ?
O8B H8B 0.8400 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8743 . ?
O8 C33 1.375(16) . ?
O8 H8A 0.8400 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N1 C1 1.344(6) . ?
N1 N2 1.360(6) . ?
N1 B1 1.550(6) . ?
N2 C3 1.336(6) . ?
N3 C8 1.342(6) . ?
N3 C4 1.347(7) . ?
N4 C9 1.349(6) . ?
N4 N5 1.378(6) . ?
N4 B1 1.538(7) . ?
N5 C11 1.329(6) . ?
N6 C16 1.343(6) . ?
N6 C12 1.352(6) . ?
N7 C17 1.351(6) . ?
N7 N8 1.354(6) . ?
N7 B1 1.553(7) . ?
N8 C19 1.324(6) . ?
N9 C24 1.341(7) . ?
N9 C20 1.356(6) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.404(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.469(7) . ?
C4 C5 1.398(7) . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.464(7) . ?
C12 C13 1.390(6) . ?
C13 C14 1.381(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.363(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.403(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.468(8) . ?
C20 C21 1.390(7) . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.398(7) 2_676 ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(7) . ?
C26 C28 1.511(7) . ?
C27 C25 1.398(7) 2_676 ?
C27 C29 1.520(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 H1A 1.0000 . ?

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 Tb1 O3 76.88(12) . . ?
O1 Tb1 O5 90.68(13) . . ?
O3 Tb1 O5 137.33(12) . . ?
O1 Tb1 N5 138.98(13) . . ?
O3 Tb1 N5 88.06(12) . . ?
O5 Tb1 N5 74.93(13) . . ?
O1 Tb1 N2 136.94(12) . . ?
O3 Tb1 N2 77.25(13) . . ?
O5 Tb1 N2 130.99(13) . . ?
N5 Tb1 N2 73.17(13) . . ?
O1 Tb1 N8 138.15(13) . . ?
O3 Tb1 N8 141.00(13) . . ?
O5 Tb1 N8 71.12(13) . . ?
N5 Tb1 N8 73.48(13) . . ?
N2 Tb1 N8 64.72(13) . . ?
O1 Tb1 N9 75.73(12) . . ?
O3 Tb1 N9 142.29(12) . . ?
O5 Tb1 N9 68.30(12) . . ?
N5 Tb1 N9 129.41(12) . . ?
N2 Tb1 N9 106.73(13) . . ?
N8 Tb1 N9 62.62(13) . . ?
O1 Tb1 N6 76.84(12) . . ?
O3 Tb1 N6 70.12(12) . . ?
O5 Tb1 N6 67.32(13) . . ?
N5 Tb1 N6 62.14(13) . . ?
N2 Tb1 N6 124.34(13) . . ?
N8 Tb1 N6 124.93(12) . . ?
N9 Tb1 N6 126.73(13) . . ?
O1 Tb1 N3 78.29(12) . . ?
O3 Tb1 N3 72.30(12) . . ?
O5 Tb1 N3 145.36(13) . . ?
N5 Tb1 N3 133.10(13) . . ?
N2 Tb1 N3 61.28(13) . . ?
N8 Tb1 N3 95.45(12) . . ?
N9 Tb1 N3 77.14(12) . . ?
N6 Tb1 N3 138.58(11) . . ?
C28 O1 Tb1 148.4(3) . . ?
C29 O3 Tb1 149.8(3) . . ?
C30 O5 Tb1 129.4(4) . . ?
C30 O5 H5A 116.3 . . ?
Tb1 O5 H5A 111.2 . . ?
C30 O5 H5B 106.9 . . ?
Tb1 O5 H5B 104.1 . . ?
C31 O6 H6A 100.9 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31B O6B H6B 111.0 . . ?
O6B C31B H31D 109.5 . . ?
O6B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
O6B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C32 O7 H7C 109.5 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32B O7B H7B 109.5 . . ?
O7B C32B H32D 109.5 . . ?
O7B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
O7B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C33B O8B H8B 108.7 . . ?
O8B C33B H33D 109.5 . . ?
O8B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
O8B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
H9A O9 H9B 104.3 . . ?
C33 O8 H8A 109.2 . . ?
O8 C33 H33A 109.5 . . ?
O8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 N2 110.3(4) . . ?
C1 N1 B1 130.5(4) . . ?
N2 N1 B1 118.0(4) . . ?
C3 N2 N1 106.6(4) . . ?
C3 N2 Tb1 124.1(3) . . ?
N1 N2 Tb1 129.0(3) . . ?
C8 N3 C4 118.0(4) . . ?
C8 N3 Tb1 123.5(3) . . ?
C4 N3 Tb1 116.0(3) . . ?
C9 N4 N5 109.7(4) . . ?
C9 N4 B1 129.6(4) . . ?
N5 N4 B1 120.7(4) . . ?
C11 N5 N4 105.9(4) . . ?
C11 N5 Tb1 126.0(3) . . ?
N4 N5 Tb1 128.0(3) . . ?
C16 N6 C12 117.0(4) . . ?
C16 N6 Tb1 124.9(3) . . ?
C12 N6 Tb1 118.1(3) . . ?
C17 N7 N8 109.3(4) . . ?
C17 N7 B1 130.1(4) . . ?
N8 N7 B1 120.0(4) . . ?
C19 N8 N7 107.2(4) . . ?
C19 N8 Tb1 124.3(3) . . ?
N7 N8 Tb1 128.5(3) . . ?
C24 N9 C20 117.5(4) . . ?
C24 N9 Tb1 123.5(3) . . ?
C20 N9 Tb1 118.6(3) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
C1 C2 C3 104.6(4) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.3(4) . . ?
N2 C3 C4 116.4(4) . . ?
C2 C3 C4 132.6(4) . . ?
N3 C4 C5 122.2(5) . . ?
N3 C4 C3 115.7(4) . . ?
C5 C4 C3 121.9(5) . . ?
C6 C5 C4 118.2(5) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 118.4(5) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N3 C8 C7 123.2(5) . . ?
N3 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N4 C9 C10 108.5(4) . . ?
N4 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
C9 C10 C11 104.6(4) . . ?
C9 C10 H10 127.7 . . ?
C11 C10 H10 127.7 . . ?
N5 C11 C10 111.4(4) . . ?
N5 C11 C12 117.8(4) . . ?
C10 C11 C12 130.8(4) . . ?
N6 C12 C13 122.2(4) . . ?
N6 C12 C11 115.9(4) . . ?
C13 C12 C11 121.9(4) . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 118.7(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N6 C16 C15 123.9(5) . . ?
N6 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
N7 C17 C18 108.6(5) . . ?
N7 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C17 C18 C19 104.9(4) . . ?
C17 C18 H18 127.6 . . ?
C19 C18 H18 127.6 . . ?
N8 C19 C18 110.0(5) . . ?
N8 C19 C20 118.5(4) . . ?
C18 C19 C20 131.5(5) . . ?
N9 C20 C21 122.0(5) . . ?
N9 C20 C19 115.8(4) . . ?
C21 C20 C19 122.2(5) . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 118.5(5) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N9 C24 C23 123.5(5) . . ?
N9 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C27 C25 C26 122.7(5) 2_676 . ?
C27 C25 H25 118.6 2_676 . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 C28 126.1(4) . . ?
C25 C26 C28 114.7(5) . . ?
C26 C27 C25 118.1(4) . 2_676 ?
C26 C27 C29 126.8(4) . . ?
C25 C27 C29 115.0(4) 2_676 . ?
O2 C28 O1 125.9(14) . . ?
O2B C28 O1 119.0(11) . . ?
O2 C28 C26 114.0(14) . . ?
O2B C28 C26 119.8(11) . . ?
O1 C28 C26 119.3(4) . . ?
O4 C29 O3 123.0(4) . . ?
O4 C29 C27 116.6(4) . . ?
O3 C29 C27 120.4(4) . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 B1 N1 108.9(4) . . ?
N4 B1 N7 109.1(4) . . ?
N1 B1 N7 106.4(4) . . ?
N4 B1 H1A 110.8 . . ?
N1 B1 H1A 110.8 . . ?
N7 B1 H1A 110.8 . . ?

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
C1 N1 N2 C3 -1.8(5) . . . . ?
B1 N1 N2 C3 167.1(4) . . . . ?
C1 N1 N2 Tb1 171.8(3) . . . . ?
B1 N1 N2 Tb1 -19.3(6) . . . . ?
C9 N4 N5 C11 -1.5(5) . . . . ?
B1 N4 N5 C11 178.7(4) . . . . ?
C9 N4 N5 Tb1 174.6(3) . . . . ?
B1 N4 N5 Tb1 -5.2(6) . . . . ?
C17 N7 N8 C19 1.1(5) . . . . ?
B1 N7 N8 C19 -171.1(4) . . . . ?
C17 N7 N8 Tb1 179.3(3) . . . . ?
B1 N7 N8 Tb1 7.1(6) . . . . ?
N2 N1 C1 C2 0.9(5) . . . . ?
B1 N1 C1 C2 -166.1(5) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
N1 N2 C3 C2 1.9(5) . . . . ?
Tb1 N2 C3 C2 -172.1(3) . . . . ?
N1 N2 C3 C4 -169.9(4) . . . . ?
Tb1 N2 C3 C4 16.1(5) . . . . ?
C1 C2 C3 N2 -1.4(5) . . . . ?
C1 C2 C3 C4 168.6(5) . . . . ?
C8 N3 C4 C5 -1.7(7) . . . . ?
Tb1 N3 C4 C5 160.8(4) . . . . ?
C8 N3 C4 C3 174.1(4) . . . . ?
Tb1 N3 C4 C3 -23.3(5) . . . . ?
N2 C3 C4 N3 6.7(6) . . . . ?
C2 C3 C4 N3 -162.8(5) . . . . ?
N2 C3 C4 C5 -177.4(4) . . . . ?
C2 C3 C4 C5 13.0(8) . . . . ?
N3 C4 C5 C6 1.3(7) . . . . ?
C3 C4 C5 C6 -174.3(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C8 -1.9(8) . . . . ?
C4 N3 C8 C7 0.3(7) . . . . ?
Tb1 N3 C8 C7 -160.8(4) . . . . ?
C6 C7 C8 N3 1.5(7) . . . . ?
N5 N4 C9 C10 1.1(6) . . . . ?
B1 N4 C9 C10 -179.2(5) . . . . ?
N4 C9 C10 C11 -0.2(6) . . . . ?
N4 N5 C11 C10 1.4(5) . . . . ?
Tb1 N5 C11 C10 -174.8(3) . . . . ?
N4 N5 C11 C12 179.3(4) . . . . ?
Tb1 N5 C11 C12 3.1(6) . . . . ?
C9 C10 C11 N5 -0.8(6) . . . . ?
C9 C10 C11 C12 -178.4(5) . . . . ?
C16 N6 C12 C13 -0.3(7) . . . . ?
Tb1 N6 C12 C13 178.7(4) . . . . ?
C16 N6 C12 C11 -179.8(4) . . . . ?
Tb1 N6 C12 C11 -0.7(5) . . . . ?
N5 C11 C12 N6 -1.3(6) . . . . ?
C10 C11 C12 N6 176.1(5) . . . . ?
N5 C11 C12 C13 179.2(5) . . . . ?
C10 C11 C12 C13 -3.4(8) . . . . ?
N6 C12 C13 C14 0.1(8) . . . . ?
C11 C12 C13 C14 179.6(5) . . . . ?
C12 C13 C14 C15 0.6(9) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C12 N6 C16 C15 -0.2(8) . . . . ?
Tb1 N6 C16 C15 -179.2(4) . . . . ?
C14 C15 C16 N6 0.9(9) . . . . ?
N8 N7 C17 C18 -0.5(6) . . . . ?
B1 N7 C17 C18 170.6(5) . . . . ?
N7 C17 C18 C19 -0.3(6) . . . . ?
N7 N8 C19 C18 -1.3(5) . . . . ?
Tb1 N8 C19 C18 -179.6(3) . . . . ?
N7 N8 C19 C20 176.4(4) . . . . ?
Tb1 N8 C19 C20 -1.9(6) . . . . ?
C17 C18 C19 N8 1.0(6) . . . . ?
C17 C18 C19 C20 -176.3(5) . . . . ?
C24 N9 C20 C21 -3.2(7) . . . . ?
Tb1 N9 C20 C21 -176.9(3) . . . . ?
C24 N9 C20 C19 177.4(4) . . . . ?
Tb1 N9 C20 C19 3.7(5) . . . . ?
N8 C19 C20 N9 -1.4(6) . . . . ?
C18 C19 C20 N9 175.7(5) . . . . ?
N8 C19 C20 C21 179.2(4) . . . . ?
C18 C19 C20 C21 -3.7(8) . . . . ?
N9 C20 C21 C22 2.6(7) . . . . ?
C19 C20 C21 C22 -178.0(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C20 N9 C24 C23 1.5(7) . . . . ?
Tb1 N9 C24 C23 174.8(4) . . . . ?
C22 C23 C24 N9 0.8(8) . . . . ?
C27 C25 C26 C27 -1.3(7) 2_676 . . . ?
C27 C25 C26 C28 177.6(4) 2_676 . . . ?
C25 C26 C27 C25 1.3(7) . . . 2_676 ?
C28 C26 C27 C25 -177.6(4) . . . 2_676 ?
C25 C26 C27 C29 -174.9(4) . . . . ?
C28 C26 C27 C29 6.3(7) . . . . ?
Tb1 O1 C28 O2 125.8(11) . . . . ?
Tb1 O1 C28 O2B 152.5(8) . . . . ?
Tb1 O1 C28 C26 -43.3(8) . . . . ?
C27 C26 C28 O2 -119.7(10) . . . . ?
C25 C26 C28 O2 61.5(10) . . . . ?
C27 C26 C28 O2B -145.2(8) . . . . ?
C25 C26 C28 O2B 36.0(9) . . . . ?
C27 C26 C28 O1 50.7(7) . . . . ?
C25 C26 C28 O1 -128.1(5) . . . . ?
Tb1 O3 C29 O4 -163.9(5) . . . . ?
Tb1 O3 C29 C27 18.7(9) . . . . ?
C26 C27 C29 O4 131.9(5) . . . . ?
C25 C27 C29 O4 -44.3(6) 2_676 . . . ?
C26 C27 C29 O3 -50.5(7) . . . . ?
C25 C27 C29 O3 133.3(5) 2_676 . . . ?
C9 N4 B1 N1 125.1(5) . . . . ?
N5 N4 B1 N1 -55.1(6) . . . . ?
C9 N4 B1 N7 -119.2(5) . . . . ?
N5 N4 B1 N7 60.6(5) . . . . ?
C1 N1 B1 N4 -125.6(5) . . . . ?
N2 N1 B1 N4 68.2(5) . . . . ?
C1 N1 B1 N7 117.0(5) . . . . ?
N2 N1 B1 N7 -49.2(5) . . . . ?
C17 N7 B1 N4 128.3(5) . . . . ?
N8 N7 B1 N4 -61.3(5) . . . . ?
C17 N7 B1 N1 -114.4(5) . . . . ?
N8 N7 B1 N1 55.9(5) . . . . ?

_refine_diff_density_max         5.918
_refine_diff_density_min         -3.471
_refine_diff_density_rms         0.159


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_11mz001_0m
_database_code_depnum_ccdc_archive 'CCDC 1518611'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H39 B N9 O5 Tb, C7 H8'
_chemical_formula_sum            'C41 H47 B N9 O5 Tb'
_chemical_formula_weight         915.60

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2625(17)
_cell_length_b                   14.111(2)
_cell_length_c                   15.447(3)
_cell_angle_alpha                72.703(2)
_cell_angle_beta                 78.079(2)
_cell_angle_gamma                89.279(2)
_cell_volume                     2086.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.749
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41976
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         31.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12420
_reflns_number_gt                11046
_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       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2015), 
SHELXLE Rev780 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of the tert butyl groups is disordered over two positions. Uij 
components of disordered atoms were restrained to be similar for atoms 
closer to each other than 1.7 Angstroms. The occupancy ratio refined to 
0.658(5) to 0.342(5). 
The solvate toluene molecule shows signs of partial disorder, but no obvious 
single second moiety could be defined and no disorder was modeled for the 
toluene molecule. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+1.8909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         12420
_refine_ls_number_parameters     547
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_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
B1 B 1.2278(2) 0.40434(19) 0.21027(17) 0.0201(5) Uani 1 1 d . . . . .
H1A H 1.3266 0.4113 0.1868 0.024 Uiso 1 1 calc R U . . .
C1 C 1.2088(2) 0.40395(17) 0.04518(15) 0.0225(4) Uani 1 1 d . . . . .
H1 H 1.3010 0.4126 0.0167 0.027 Uiso 1 1 calc R U . . .
C2 C 1.1073(2) 0.39054(17) 0.00340(15) 0.0226(4) Uani 1 1 d . . . . .
H2 H 1.1140 0.3879 -0.0581 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9919(2) 0.38174(16) 0.07229(15) 0.0194(4) Uani 1 1 d . . . . .
C4 C 0.8525(2) 0.36915(17) 0.06862(15) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.8177(2) 0.34963(19) -0.00698(17) 0.0264(5) Uani 1 1 d . . . . .
H5 H 0.8845 0.3431 -0.0573 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6837(3) 0.3399(2) -0.00755(18) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.6569 0.3259 -0.0579 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5901(2) 0.3510(2) 0.06650(18) 0.0307(5) Uani 1 1 d . . . . .
H7 H 0.4976 0.3451 0.0677 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6329(2) 0.37069(18) 0.13897(17) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.5676 0.3788 0.1893 0.030 Uiso 1 1 calc R U . . .
C9 C 1.2507(2) 0.55848(18) 0.26819(17) 0.0245(5) Uani 1 1 d . . . . .
H9 H 1.3441 0.5728 0.2467 0.029 Uiso 1 1 calc R U . . .
C10 C 1.1660(2) 0.60460(19) 0.32264(17) 0.0267(5) Uani 1 1 d . . . . .
H10 H 1.1874 0.6571 0.3449 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0409(2) 0.55646(17) 0.33784(15) 0.0208(4) Uani 1 1 d . . . . .
C12 C 0.9141(2) 0.56105(18) 0.40018(16) 0.0224(4) Uani 1 1 d . . . . .
C13 C 0.8937(3) 0.6325(2) 0.44636(18) 0.0310(5) Uani 1 1 d . . . . .
H13 H 0.9613 0.6824 0.4361 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7737(3) 0.6300(2) 0.50741(19) 0.0371(6) Uani 1 1 d . . . . .
H14 H 0.7578 0.6779 0.5400 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6772(3) 0.5570(2) 0.52029(18) 0.0342(6) Uani 1 1 d . . . . .
H15 H 0.5939 0.5536 0.5620 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7042(2) 0.4891(2) 0.47143(16) 0.0264(5) Uani 1 1 d . . . . .
H16 H 0.6369 0.4395 0.4801 0.032 Uiso 1 1 calc R U . . .
C17 C 1.2623(2) 0.23200(17) 0.32929(16) 0.0230(4) Uani 1 1 d . . . . .
H17 H 1.3549 0.2264 0.3081 0.028 Uiso 1 1 calc R U . . .
C18 C 1.1810(2) 0.16667(18) 0.40558(17) 0.0264(5) Uani 1 1 d . . . . .
H18 H 1.2052 0.1079 0.4469 0.032 Uiso 1 1 calc R U . . .
C19 C 1.0543(2) 0.20645(17) 0.40865(16) 0.0226(4) Uani 1 1 d . . . . .
C20 C 0.9296(2) 0.17944(18) 0.47775(16) 0.0251(5) Uani 1 1 d . . . . .
C21 C 0.9162(3) 0.0965(2) 0.55547(19) 0.0390(6) Uani 1 1 d . . . . .
H21 H 0.9869 0.0527 0.5626 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7996(4) 0.0783(2) 0.6221(2) 0.0524(9) Uani 1 1 d . . . . .
H22 H 0.7890 0.0226 0.6762 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6988(3) 0.1427(2) 0.6084(2) 0.0460(8) Uani 1 1 d . . . . .
H23 H 0.6174 0.1325 0.6533 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7176(3) 0.2226(2) 0.52830(18) 0.0327(5) Uani 1 1 d . . . . .
H24 H 0.6463 0.2653 0.5186 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6798(2) 0.58344(17) 0.23296(16) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.6787(2) 0.69722(18) 0.20732(17) 0.0264(5) Uani 1 1 d . . . . .
C27 C 0.8184(3) 0.7461(2) 0.1841(2) 0.0383(6) Uani 1 1 d . . . . .
H27A H 0.8621 0.7190 0.2363 0.057 Uiso 1 1 calc R U . . .
H27B H 0.8123 0.8180 0.1723 0.057 Uiso 1 1 calc R U . . .
H27C H 0.8706 0.7327 0.1286 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5941(3) 0.7237(2) 0.2899(2) 0.0452(7) Uani 1 1 d . . . . .
H28A H 0.6361 0.7006 0.3435 0.068 Uiso 1 1 calc R U . . .
H28B H 0.5047 0.6915 0.3053 0.068 Uiso 1 1 calc R U . . .
H28C H 0.5873 0.7959 0.2739 0.068 Uiso 1 1 calc R U . . .
C29 C 0.6128(3) 0.7350(2) 0.1241(2) 0.0366(6) Uani 1 1 d . . . . .
H29A H 0.6094 0.8075 0.1078 0.055 Uiso 1 1 calc R U . . .
H29B H 0.5221 0.7051 0.1400 0.055 Uiso 1 1 calc R U . . .
H29C H 0.6648 0.7168 0.0712 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6988(2) 0.16968(18) 0.30579(17) 0.0255(5) Uani 1 1 d . . . . .
C31 C 0.7146(3) 0.0680(2) 0.2897(2) 0.0369(6) Uani 1 1 d . U . . .
C32 C 0.8309(5) 0.0201(3) 0.3315(4) 0.0425(12) Uani 0.658(5) 1 d . U P A 1
H32A H 0.8112 0.0119 0.3982 0.064 Uiso 0.658(5) 1 calc R U P A 1
H32B H 0.9123 0.0627 0.3016 0.064 Uiso 0.658(5) 1 calc R U P A 1
H32C H 0.8438 -0.0451 0.3215 0.064 Uiso 0.658(5) 1 calc R U P A 1
C33 C 0.5883(6) 0.0055(4) 0.3318(5) 0.0614(17) Uani 0.658(5) 1 d . U P A 1
H33A H 0.5991 -0.0588 0.3197 0.092 Uiso 0.658(5) 1 calc R U P A 1
H33B H 0.5157 0.0392 0.3046 0.092 Uiso 0.658(5) 1 calc R U P A 1
H33C H 0.5670 -0.0051 0.3990 0.092 Uiso 0.658(5) 1 calc R U P A 1
C34 C 0.7515(6) 0.0897(4) 0.1837(4) 0.0498(13) Uani 0.658(5) 1 d . U P A 1
H34A H 0.7598 0.0269 0.1686 0.075 Uiso 0.658(5) 1 calc R U P A 1
H34B H 0.8365 0.1288 0.1589 0.075 Uiso 0.658(5) 1 calc R U P A 1
H34C H 0.6816 0.1273 0.1560 0.075 Uiso 0.658(5) 1 calc R U P A 1
C32B C 0.6737(14) -0.0125(7) 0.3861(8) 0.064(3) Uani 0.342(5) 1 d . U P A 2
H32D H 0.5815 -0.0042 0.4147 0.096 Uiso 0.342(5) 1 calc R U P A 2
H32E H 0.7330 -0.0052 0.4261 0.096 Uiso 0.342(5) 1 calc R U P A 2
H32F H 0.6808 -0.0788 0.3778 0.096 Uiso 0.342(5) 1 calc R U P A 2
C33B C 0.6157(11) 0.0524(7) 0.2315(7) 0.048(2) Uani 0.342(5) 1 d . U P A 2
H33D H 0.6227 -0.0145 0.2250 0.072 Uiso 0.342(5) 1 calc R U P A 2
H33E H 0.6370 0.1018 0.1700 0.072 Uiso 0.342(5) 1 calc R U P A 2
H33F H 0.5246 0.0602 0.2627 0.072 Uiso 0.342(5) 1 calc R U P A 2
C34B C 0.8552(12) 0.0560(10) 0.2405(13) 0.082(5) Uani 0.342(5) 1 d . . P A 2
H34D H 0.8652 -0.0133 0.2411 0.124 Uiso 0.342(5) 1 calc R U P A 2
H34E H 0.9194 0.0743 0.2726 0.124 Uiso 0.342(5) 1 calc R U P A 2
H34F H 0.8717 0.0993 0.1763 0.124 Uiso 0.342(5) 1 calc R U P A 2
C35 C 0.7867(4) 0.0312(3) 0.9035(3) 0.114(2) Uani 1 1 d G . . B 1
C36 C 0.8581(4) -0.0480(4) 0.8861(3) 0.130(3) Uani 1 1 d G . . B 1
H36 H 0.9497 -0.0514 0.8890 0.156 Uiso 1 1 calc R U . B 1
C37 C 0.7954(8) -0.1222(3) 0.8646(3) 0.140(3) Uani 1 1 d G . . B 1
H37 H 0.8442 -0.1763 0.8528 0.168 Uiso 1 1 calc R U . B 1
C38 C 0.6614(8) -0.1172(4) 0.8605(3) 0.174(5) Uani 1 1 d G . . B 1
H38 H 0.6186 -0.1679 0.8458 0.209 Uiso 1 1 calc R U . B 1
C39 C 0.5900(4) -0.0381(6) 0.8779(4) 0.214(6) Uani 1 1 d G . . B 1
H39 H 0.4984 -0.0347 0.8750 0.257 Uiso 1 1 calc R U . B 1
C40 C 0.6527(4) 0.0361(4) 0.8994(3) 0.134(3) Uani 1 1 d G . . B 1
H40 H 0.6039 0.0902 0.9112 0.161 Uiso 1 1 calc R U . B 1
C41 C 0.8404(11) 0.1119(7) 0.9199(8) 0.250(7) Uani 1 1 d . . . B 1
H41A H 0.8544 0.1687 0.8634 0.375 Uiso 1 1 calc R U . B 1
H41B H 0.9259 0.0952 0.9380 0.375 Uiso 1 1 calc R U . B 1
H41C H 0.7789 0.1290 0.9700 0.375 Uiso 1 1 calc R U . B 1
N1 N 1.15669(17) 0.40284(14) 0.13280(12) 0.0192(3) Uani 1 1 d . . . . .
N2 N 1.02172(17) 0.38939(14) 0.15049(12) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.76190(18) 0.37893(14) 0.14192(13) 0.0207(4) Uani 1 1 d . . . . .
N4 N 1.17916(17) 0.48958(14) 0.25048(13) 0.0196(4) Uani 1 1 d . . . . .
N5 N 1.04906(17) 0.48877(14) 0.29255(13) 0.0195(4) Uani 1 1 d . . . . .
N6 N 0.82003(18) 0.48908(15) 0.41243(13) 0.0212(4) Uani 1 1 d . . . . .
N7 N 1.18740(18) 0.30561(14) 0.28968(13) 0.0201(4) Uani 1 1 d . . . . .
N8 N 1.05916(17) 0.28898(14) 0.33763(13) 0.0196(4) Uani 1 1 d . . . . .
N9 N 0.83078(19) 0.24264(15) 0.46406(13) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.62511(15) 0.36341(13) 0.35783(12) 0.0240(3) Uani 1 1 d D . . . .
H1C H 0.598(3) 0.3126(17) 0.347(2) 0.036 Uiso 1 1 d D U . . .
H1D H 0.595(3) 0.4141(17) 0.3243(19) 0.036 Uiso 1 1 d D U . . .
O2 O 0.79064(15) 0.54235(12) 0.22702(11) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.56855(16) 0.53642(13) 0.25992(14) 0.0314(4) Uani 1 1 d . . . . .
O4 O 0.80485(16) 0.22129(12) 0.29279(11) 0.0239(3) Uani 1 1 d . . . . .
O5 O 0.58289(17) 0.19641(14) 0.32944(14) 0.0329(4) Uani 1 1 d . . . . .
Tb1 Tb 0.85666(2) 0.38025(2) 0.29567(2) 0.01668(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.530(3) . ?
B1 N4 1.544(3) . ?
B1 N7 1.551(3) . ?
B1 H1A 1.0000 . ?
C1 N1 1.344(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.340(3) . ?
C3 C4 1.459(3) . ?
C4 N3 1.349(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 N3 1.341(3) . ?
C8 H8 0.9500 . ?
C9 N4 1.349(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(3) . ?
C10 H10 0.9500 . ?
C11 N5 1.334(3) . ?
C11 C12 1.464(3) . ?
C12 N6 1.354(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 N6 1.340(3) . ?
C16 H16 0.9500 . ?
C17 N7 1.356(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(3) . ?
C18 H18 0.9500 . ?
C19 N8 1.335(3) . ?
C19 C20 1.458(3) . ?
C20 N9 1.350(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 N9 1.334(3) . ?
C24 H24 0.9500 . ?
C25 O3 1.255(3) . ?
C25 O2 1.269(3) . ?
C25 C26 1.536(3) . ?
C26 C27 1.524(4) . ?
C26 C29 1.528(4) . ?
C26 C28 1.530(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O5 1.257(3) . ?
C30 O4 1.264(3) . ?
C30 C31 1.528(3) . ?
C31 C33 1.490(6) . ?
C31 C34B 1.518(12) . ?
C31 C32 1.529(5) . ?
C31 C34 1.539(6) . ?
C31 C33B 1.545(10) . ?
C31 C32B 1.559(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C41 1.382(7) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N1 N2 1.360(2) . ?
N2 Tb1 2.4859(18) . ?
N3 Tb1 2.7509(19) . ?
N4 N5 1.357(2) . ?
N5 Tb1 2.4978(18) . ?
N6 Tb1 2.6655(19) . ?
N7 N8 1.356(2) . ?
N8 Tb1 2.5280(18) . ?
N9 Tb1 2.708(2) . ?
O1 Tb1 2.3581(16) . ?
O1 H1C 0.847(17) . ?
O1 H1D 0.845(17) . ?
O2 Tb1 2.3730(16) . ?
O4 Tb1 2.3270(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
N1 B1 N4 110.27(18) . . ?
N1 B1 N7 107.62(18) . . ?
N4 B1 N7 107.07(17) . . ?
N1 B1 H1A 110.6 . . ?
N4 B1 H1A 110.6 . . ?
N7 B1 H1A 110.6 . . ?
N1 C1 C2 109.09(19) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C1 C2 C3 104.06(19) . . ?
C1 C2 H2 128.0 . . ?
C3 C2 H2 128.0 . . ?
N2 C3 C2 110.96(19) . . ?
N2 C3 C4 119.20(19) . . ?
C2 C3 C4 129.8(2) . . ?
N3 C4 C5 123.2(2) . . ?
N3 C4 C3 115.75(19) . . ?
C5 C4 C3 121.1(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 C5 118.7(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 119.1(2) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 123.4(2) . . ?
N3 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
N4 C9 C10 108.6(2) . . ?
N4 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
C9 C10 C11 104.4(2) . . ?
C9 C10 H10 127.8 . . ?
C11 C10 H10 127.8 . . ?
N5 C11 C10 110.51(19) . . ?
N5 C11 C12 117.82(19) . . ?
C10 C11 C12 131.3(2) . . ?
N6 C12 C13 122.3(2) . . ?
N6 C12 C11 115.66(19) . . ?
C13 C12 C11 122.0(2) . . ?
C14 C13 C12 119.1(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N6 C16 C15 123.7(2) . . ?
N6 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
N7 C17 C18 108.4(2) . . ?
N7 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
C17 C18 C19 104.7(2) . . ?
C17 C18 H18 127.7 . . ?
C19 C18 H18 127.7 . . ?
N8 C19 C18 110.1(2) . . ?
N8 C19 C20 117.7(2) . . ?
C18 C19 C20 131.9(2) . . ?
N9 C20 C21 122.1(2) . . ?
N9 C20 C19 115.9(2) . . ?
C21 C20 C19 121.8(2) . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
N9 C24 C23 123.4(3) . . ?
N9 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O3 C25 O2 123.9(2) . . ?
O3 C25 C26 116.9(2) . . ?
O2 C25 C26 119.2(2) . . ?
C27 C26 C29 109.7(2) . . ?
C27 C26 C28 109.6(2) . . ?
C29 C26 C28 108.7(2) . . ?
C27 C26 C25 112.5(2) . . ?
C29 C26 C25 108.4(2) . . ?
C28 C26 C25 107.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 O4 125.0(2) . . ?
O5 C30 C31 118.4(2) . . ?
O4 C30 C31 116.7(2) . . ?
C33 C31 C30 110.3(3) . . ?
C34B C31 C30 112.2(5) . . ?
C33 C31 C32 111.8(4) . . ?
C30 C31 C32 107.8(3) . . ?
C33 C31 C34 112.0(4) . . ?
C30 C31 C34 105.4(3) . . ?
C32 C31 C34 109.3(3) . . ?
C34B C31 C33B 108.9(8) . . ?
C30 C31 C33B 110.1(4) . . ?
C34B C31 C32B 111.6(8) . . ?
C30 C31 C32B 107.5(5) . . ?
C33B C31 C32B 106.2(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C41 C35 C36 125.0(6) . . ?
C41 C35 C40 114.9(6) . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C1 N1 N2 109.83(17) . . ?
C1 N1 B1 129.34(18) . . ?
N2 N1 B1 120.52(17) . . ?
C3 N2 N1 106.06(17) . . ?
C3 N2 Tb1 125.18(14) . . ?
N1 N2 Tb1 128.75(13) . . ?
C8 N3 C4 116.94(19) . . ?
C8 N3 Tb1 125.45(15) . . ?
C4 N3 Tb1 116.65(13) . . ?
C9 N4 N5 109.81(18) . . ?
C9 N4 B1 129.41(18) . . ?
N5 N4 B1 119.37(17) . . ?
C11 N5 N4 106.61(17) . . ?
C11 N5 Tb1 124.27(14) . . ?
N4 N5 Tb1 129.07(13) . . ?
C16 N6 C12 117.3(2) . . ?
C16 N6 Tb1 123.48(15) . . ?
C12 N6 Tb1 118.13(14) . . ?
N8 N7 C17 109.69(18) . . ?
N8 N7 B1 118.88(17) . . ?
C17 N7 B1 131.05(19) . . ?
C19 N8 N7 107.12(18) . . ?
C19 N8 Tb1 124.20(14) . . ?
N7 N8 Tb1 128.32(13) . . ?
C24 N9 C20 117.4(2) . . ?
C24 N9 Tb1 123.61(17) . . ?
C20 N9 Tb1 117.93(14) . . ?
Tb1 O1 H1C 106(2) . . ?
Tb1 O1 H1D 104(2) . . ?
H1C O1 H1D 108(3) . . ?
C25 O2 Tb1 133.63(15) . . ?
C30 O4 Tb1 135.62(15) . . ?
O4 Tb1 O1 78.42(6) . . ?
O4 Tb1 O2 135.22(5) . . ?
O1 Tb1 O2 78.71(6) . . ?
O4 Tb1 N2 84.19(6) . . ?
O1 Tb1 N2 141.48(6) . . ?
O2 Tb1 N2 90.49(6) . . ?
O4 Tb1 N5 141.51(6) . . ?
O1 Tb1 N5 136.86(6) . . ?
O2 Tb1 N5 77.15(6) . . ?
N2 Tb1 N5 73.80(6) . . ?
O4 Tb1 N8 78.23(6) . . ?
O1 Tb1 N8 136.12(6) . . ?
O2 Tb1 N8 141.12(6) . . ?
N2 Tb1 N8 71.21(6) . . ?
N5 Tb1 N8 65.03(6) . . ?
O4 Tb1 N6 139.87(6) . . ?
O1 Tb1 N6 75.57(6) . . ?
O2 Tb1 N6 67.67(6) . . ?
N2 Tb1 N6 133.97(6) . . ?
N5 Tb1 N6 62.33(6) . . ?
N8 Tb1 N6 100.38(6) . . ?
O4 Tb1 N9 67.52(6) . . ?
O1 Tb1 N9 75.66(6) . . ?
O2 Tb1 N9 140.19(6) . . ?
N2 Tb1 N9 128.04(6) . . ?
N5 Tb1 N9 101.96(6) . . ?
N8 Tb1 N9 61.18(6) . . ?
N6 Tb1 N9 76.71(6) . . ?
O4 Tb1 N3 66.56(6) . . ?
O1 Tb1 N3 79.58(6) . . ?
O2 Tb1 N3 71.76(5) . . ?
N2 Tb1 N3 61.96(6) . . ?
N5 Tb1 N3 124.52(6) . . ?
N8 Tb1 N3 122.78(6) . . ?
N6 Tb1 N3 135.58(6) . . ?
N9 Tb1 N3 131.08(6) . . ?

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
N1 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 N2 0.0(3) . . . . ?
C1 C2 C3 C4 178.1(2) . . . . ?
N2 C3 C4 N3 8.2(3) . . . . ?
C2 C3 C4 N3 -169.7(2) . . . . ?
N2 C3 C4 C5 -172.6(2) . . . . ?
C2 C3 C4 C5 9.5(4) . . . . ?
N3 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 N3 -0.6(4) . . . . ?
N4 C9 C10 C11 1.6(3) . . . . ?
C9 C10 C11 N5 -2.3(3) . . . . ?
C9 C10 C11 C12 170.2(2) . . . . ?
N5 C11 C12 N6 5.9(3) . . . . ?
C10 C11 C12 N6 -166.2(2) . . . . ?
N5 C11 C12 C13 -176.4(2) . . . . ?
C10 C11 C12 C13 11.5(4) . . . . ?
N6 C12 C13 C14 0.4(4) . . . . ?
C11 C12 C13 C14 -177.1(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 N6 0.8(4) . . . . ?
N7 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 N8 1.2(3) . . . . ?
C17 C18 C19 C20 -171.9(2) . . . . ?
N8 C19 C20 N9 -1.4(3) . . . . ?
C18 C19 C20 N9 171.3(2) . . . . ?
N8 C19 C20 C21 -178.1(2) . . . . ?
C18 C19 C20 C21 -5.4(4) . . . . ?
N9 C20 C21 C22 -1.2(4) . . . . ?
C19 C20 C21 C22 175.3(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 N9 -2.1(5) . . . . ?
O3 C25 C26 C27 174.8(2) . . . . ?
O2 C25 C26 C27 -4.4(3) . . . . ?
O3 C25 C26 C29 -63.7(3) . . . . ?
O2 C25 C26 C29 117.1(2) . . . . ?
O3 C25 C26 C28 53.8(3) . . . . ?
O2 C25 C26 C28 -125.4(2) . . . . ?
O5 C30 C31 C33 -16.5(4) . . . . ?
O4 C30 C31 C33 164.4(4) . . . . ?
O5 C30 C31 C34B 166.7(8) . . . . ?
O4 C30 C31 C34B -12.4(8) . . . . ?
O5 C30 C31 C32 -138.9(3) . . . . ?
O4 C30 C31 C32 42.1(4) . . . . ?
O5 C30 C31 C34 104.5(3) . . . . ?
O4 C30 C31 C34 -74.6(3) . . . . ?
O5 C30 C31 C33B 45.1(5) . . . . ?
O4 C30 C31 C33B -133.9(5) . . . . ?
O5 C30 C31 C32B -70.2(6) . . . . ?
O4 C30 C31 C32B 110.7(5) . . . . ?
C41 C35 C36 C37 -175.9(8) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C41 C35 C40 C39 176.3(7) . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C2 C1 N1 N2 -0.3(3) . . . . ?
C2 C1 N1 B1 173.3(2) . . . . ?
N4 B1 N1 C1 126.6(2) . . . . ?
N7 B1 N1 C1 -116.9(2) . . . . ?
N4 B1 N1 N2 -60.4(3) . . . . ?
N7 B1 N1 N2 56.1(2) . . . . ?
C2 C3 N2 N1 -0.2(2) . . . . ?
C4 C3 N2 N1 -178.48(19) . . . . ?
C2 C3 N2 Tb1 179.69(14) . . . . ?
C4 C3 N2 Tb1 1.4(3) . . . . ?
C1 N1 N2 C3 0.3(2) . . . . ?
B1 N1 N2 C3 -173.94(19) . . . . ?
C1 N1 N2 Tb1 -179.59(15) . . . . ?
B1 N1 N2 Tb1 6.2(3) . . . . ?
C7 C8 N3 C4 1.4(4) . . . . ?
C7 C8 N3 Tb1 -166.94(19) . . . . ?
C5 C4 N3 C8 -1.1(3) . . . . ?
C3 C4 N3 C8 178.0(2) . . . . ?
C5 C4 N3 Tb1 168.23(18) . . . . ?
C3 C4 N3 Tb1 -12.6(3) . . . . ?
C10 C9 N4 N5 -0.4(3) . . . . ?
C10 C9 N4 B1 -166.5(2) . . . . ?
N1 B1 N4 C9 -132.5(2) . . . . ?
N7 B1 N4 C9 110.7(2) . . . . ?
N1 B1 N4 N5 62.6(2) . . . . ?
N7 B1 N4 N5 -54.2(2) . . . . ?
C10 C11 N5 N4 2.1(3) . . . . ?
C12 C11 N5 N4 -171.55(19) . . . . ?
C10 C11 N5 Tb1 179.62(15) . . . . ?
C12 C11 N5 Tb1 6.0(3) . . . . ?
C9 N4 N5 C11 -1.1(2) . . . . ?
B1 N4 N5 C11 166.63(19) . . . . ?
C9 N4 N5 Tb1 -178.42(15) . . . . ?
B1 N4 N5 Tb1 -10.7(3) . . . . ?
C15 C16 N6 C12 -0.8(3) . . . . ?
C15 C16 N6 Tb1 -168.41(19) . . . . ?
C13 C12 N6 C16 0.2(3) . . . . ?
C11 C12 N6 C16 177.9(2) . . . . ?
C13 C12 N6 Tb1 168.51(18) . . . . ?
C11 C12 N6 Tb1 -13.8(2) . . . . ?
C18 C17 N7 N8 -0.8(3) . . . . ?
C18 C17 N7 B1 171.9(2) . . . . ?
N1 B1 N7 N8 -67.0(2) . . . . ?
N4 B1 N7 N8 51.6(2) . . . . ?
N1 B1 N7 C17 120.9(2) . . . . ?
N4 B1 N7 C17 -120.6(2) . . . . ?
C18 C19 N8 N7 -1.7(2) . . . . ?
C20 C19 N8 N7 172.47(19) . . . . ?
C18 C19 N8 Tb1 171.87(15) . . . . ?
C20 C19 N8 Tb1 -13.9(3) . . . . ?
C17 N7 N8 C19 1.6(2) . . . . ?
B1 N7 N8 C19 -172.13(18) . . . . ?
C17 N7 N8 Tb1 -171.68(14) . . . . ?
B1 N7 N8 Tb1 14.6(3) . . . . ?
C23 C24 N9 C20 1.9(4) . . . . ?
C23 C24 N9 Tb1 170.1(2) . . . . ?
C21 C20 N9 C24 -0.3(4) . . . . ?
C19 C20 N9 C24 -176.9(2) . . . . ?
C21 C20 N9 Tb1 -169.1(2) . . . . ?
C19 C20 N9 Tb1 14.2(3) . . . . ?
O3 C25 O2 Tb1 -20.7(3) . . . . ?
C26 C25 O2 Tb1 158.39(15) . . . . ?
O5 C30 O4 Tb1 -3.0(4) . . . . ?
C31 C30 O4 Tb1 176.02(17) . . . . ?

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
O1 H1C O5 0.847(17) 1.753(19) 2.579(3) 165(3) .
O1 H1D O3 0.845(17) 1.767(19) 2.592(3) 165(3) .

_refine_diff_density_max         1.101
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.098


_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_eup
_database_code_depnum_ccdc_archive 'CCDC 1518617'
_audit_update_record             
;
2016-11-22 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H35 B Eu N9 O5, 0.9(C H2 Cl2)'
_chemical_formula_sum            'C46.90 H36.80 B Cl1.80 Eu N9 O5'
_chemical_formula_weight         1033.03

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   10.9264(10)
_cell_length_b                   10.8115(9)
_cell_length_c                   37.345(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.8540(10)
_cell_angle_gamma                90
_cell_volume                     4395.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8170
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.06

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             2079
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.595
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40797
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.086
_diffrn_reflns_theta_max         30.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13270
_reflns_number_gt                9883
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0601P)²+4.2554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         13270
_refine_ls_number_parameters     591
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1272
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.003
_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 0.11710(2) -2.40978(2) 0.40815(2) 0.02856(6) Uani 1 1 d . U . . .
B1 B 0.3991(5) -2.4220(5) 0.35548(14) 0.0455(11) Uani 1 1 d . . . . .
H1B H 0.484(5) -2.420(4) 0.3386(14) 0.062(16) Uiso 1 1 d . . . . .
N1 N 0.3079(3) -2.5270(3) 0.34399(9) 0.0432(8) Uani 1 1 d . . . . .
N2 N 0.1959(3) -2.5314(3) 0.35676(9) 0.0373(7) Uani 1 1 d . . . . .
N3 N -0.0343(3) -2.5815(3) 0.37392(9) 0.0373(7) Uani 1 1 d . . . . .
N4 N 0.3335(3) -2.2954(3) 0.35027(9) 0.0428(8) Uani 1 1 d . . . . .
N5 N 0.2434(3) -2.2654(3) 0.37152(9) 0.0393(7) Uani 1 1 d . . . . .
N6 N 0.0907(3) -2.1608(3) 0.41575(10) 0.0429(8) Uani 1 1 d . . . . .
N7 N 0.4398(3) -2.4324(3) 0.39556(10) 0.0449(8) Uani 1 1 d . . . . .
N8 N 0.3534(3) -2.4230(3) 0.41991(9) 0.0390(7) Uani 1 1 d . . . . .
N9 N 0.2169(3) -2.3564(3) 0.47335(9) 0.0384(7) Uani 1 1 d . . . . .
O1 O 0.1349(3) -2.5914(2) 0.44034(8) 0.0404(6) Uani 1 1 d . . . . .
O2 O 0.1534(3) -2.6498(4) 0.49779(8) 0.0591(9) Uani 1 1 d . . . . .
O3 O -0.0224(2) -2.3213(2) 0.36244(7) 0.0357(6) Uani 1 1 d . . . . .
O4 O -0.2048(3) -2.2819(3) 0.38259(9) 0.0556(8) Uani 1 1 d . . . . .
O5 O -0.0733(3) -2.3874(2) 0.43657(7) 0.0376(6) Uani 1 1 d . U . . .
C1 C 0.3173(5) -2.6169(5) 0.31950(14) 0.0571(13) Uani 1 1 d . . . . .
H1A H 0.3859 -2.6322 0.3070 0.069 Uiso 1 1 calc R U . . .
C2 C 0.2095(5) -2.6823(4) 0.31599(13) 0.0555(12) Uani 1 1 d . . . . .
H2A H 0.1901 -2.7495 0.3010 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1351(4) -2.6255(4) 0.33990(11) 0.0420(9) Uani 1 1 d . . . . .
C4 C 0.0077(4) -2.6480(4) 0.34718(11) 0.0410(9) Uani 1 1 d . . . . .
C5 C -0.0660(6) -2.7334(5) 0.32716(14) 0.0668(15) Uani 1 1 d . . . . .
H5A H -0.0342 -2.7793 0.3090 0.080 Uiso 1 1 calc R U . . .
C6 C -0.1848(6) -2.7482(6) 0.33458(17) 0.084(2) Uani 1 1 d . . . . .
H6A H -0.2355 -2.8045 0.3217 0.101 Uiso 1 1 calc R U . . .
C7 C -0.2289(5) -2.6781(6) 0.36160(17) 0.0738(17) Uani 1 1 d . . . . .
H7A H -0.3101 -2.6859 0.3670 0.089 Uiso 1 1 calc R U . . .
C8 C -0.1508(4) -2.5967(4) 0.38040(13) 0.0488(10) Uani 1 1 d . . . . .
H8A H -0.1813 -2.5499 0.3986 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3644(4) -2.1915(5) 0.33228(13) 0.0532(12) Uani 1 1 d . . . . .
H9A H 0.4237 -2.1873 0.3159 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2952(5) -2.0956(4) 0.34214(15) 0.0555(12) Uani 1 1 d . . . . .
H10A H 0.2967 -2.0145 0.3339 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2207(4) -2.1443(4) 0.36742(11) 0.0393(9) Uani 1 1 d . . . . .
C12 C 0.1354(4) -2.0860(4) 0.39036(13) 0.0428(9) Uani 1 1 d . . . . .
C13 C 0.1050(5) -1.9622(4) 0.38710(14) 0.0568(12) Uani 1 1 d . . . . .
H13A H 0.1375 -1.9133 0.3697 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0260(6) -1.9127(4) 0.40999(17) 0.0683(16) Uani 1 1 d . . . . .
H14A H 0.0034 -1.8299 0.4080 0.082 Uiso 1 1 calc R U . . .
C15 C -0.0197(6) -1.9863(5) 0.43589(16) 0.0686(15) Uani 1 1 d . . . . .
H15A H -0.0721 -1.9540 0.4519 0.082 Uiso 1 1 calc R U . . .
C16 C 0.0144(5) -2.1088(4) 0.43746(15) 0.0564(13) Uani 1 1 d . . . . .
H16A H -0.0177 -2.1584 0.4547 0.068 Uiso 1 1 calc R U . . .
C17 C 0.5526(4) -2.4076(4) 0.41230(14) 0.0500(11) Uani 1 1 d . . . . .
H17A H 0.6261 -2.4076 0.4015 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5398(4) -2.3825(5) 0.44772(13) 0.0504(11) Uani 1 1 d . . . . .
H18A H 0.6014 -2.3643 0.4657 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4126(4) -2.3903(4) 0.45094(11) 0.0384(9) Uani 1 1 d . . . . .
C20 C 0.3406(4) -2.3592(4) 0.48071(10) 0.0376(8) Uani 1 1 d . . . . .
C21 C 0.3945(5) -2.3290(5) 0.51468(13) 0.0575(12) Uani 1 1 d . . . . .
H21A H 0.4794 -2.3312 0.5193 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3219(5) -2.2959(6) 0.54124(13) 0.0680(15) Uani 1 1 d . . . . .
H22A H 0.3572 -2.2725 0.5638 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1968(5) -2.2975(5) 0.53435(12) 0.0568(12) Uani 1 1 d . . . . .
H23A H 0.1456 -2.2782 0.5522 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1489(4) -2.3284(4) 0.50022(12) 0.0493(11) Uani 1 1 d . . . . .
H24A H 0.0639 -2.3298 0.4956 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1775(3) -2.6591(4) 0.46598(10) 0.0359(8) Uani 1 1 d . . . . .
C26 C 0.2632(3) -2.7614(4) 0.45708(10) 0.0359(8) Uani 1 1 d . . . . .
C27 C 0.3235(3) -2.7573(3) 0.42675(10) 0.0348(8) Uani 1 1 d . . . . .
H27A H 0.3104 -2.6906 0.4112 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4064(4) -2.8525(4) 0.41814(11) 0.0387(8) Uani 1 1 d . . . . .
C29 C 0.4226(4) -2.9551(4) 0.44184(13) 0.0498(11) Uani 1 1 d . . . . .
C30 C 0.3557(5) -2.9598(5) 0.47232(15) 0.0638(14) Uani 1 1 d . . . . .
H30A H 0.3629 -3.0285 0.4873 0.077 Uiso 1 1 calc R U . . .
C31 C 0.2803(4) -2.8647(4) 0.48020(13) 0.0508(11) Uani 1 1 d . . . . .
H31A H 0.2397 -2.8678 0.5011 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4746(4) -2.8468(4) 0.38772(13) 0.0491(10) Uani 1 1 d . . . . .
H32A H 0.4633 -2.7803 0.3720 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5577(5) -2.9380(5) 0.38093(16) 0.0625(14) Uani 1 1 d . . . . .
H33A H 0.6030 -2.9321 0.3610 0.075 Uiso 1 1 calc R U . . .
C34 C 0.5737(5) -3.0404(6) 0.40427(17) 0.0715(16) Uani 1 1 d . . . . .
H34A H 0.6297 -3.1021 0.3997 0.086 Uiso 1 1 calc R U . . .
C35 C 0.5075(6) -3.0489(5) 0.43337(16) 0.0672(15) Uani 1 1 d . . . . .
H35A H 0.5177 -3.1178 0.4482 0.081 Uiso 1 1 calc R U . . .
C36 C -0.1259(3) -2.2691(4) 0.36039(10) 0.0355(8) Uani 1 1 d . . . . .
C37 C -0.1553(3) -2.1821(3) 0.32939(9) 0.0326(7) Uani 1 1 d . . . . .
C38 C -0.0635(4) -2.1418(4) 0.30947(10) 0.0359(8) Uani 1 1 d . . . . .
H38A H 0.0157 -2.1720 0.3147 0.043 Uiso 1 1 calc R U . . .
C39 C -0.0859(4) -2.0553(4) 0.28108(11) 0.0418(9) Uani 1 1 d . . . . .
C40 C -0.2066(4) -2.0103(4) 0.27323(11) 0.0431(9) Uani 1 1 d . . . . .
C41 C -0.3005(4) -2.0540(4) 0.29376(12) 0.0493(11) Uani 1 1 d . . . . .
H41A H -0.3804 -2.0258 0.2887 0.059 Uiso 1 1 calc R U . . .
C42 C -0.2756(4) -2.1375(4) 0.32111(11) 0.0434(9) Uani 1 1 d . . . . .
H42A H -0.3388 -2.1648 0.3343 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0076(5) -2.0133(5) 0.26027(13) 0.0582(13) Uani 1 1 d . . . . .
H43A H 0.0871 -2.0436 0.2647 0.070 Uiso 1 1 calc R U . . .
C44 C -0.0178(6) -1.9285(5) 0.23365(16) 0.0710(16) Uani 1 1 d . . . . .
H44A H 0.0446 -1.9009 0.2202 0.085 Uiso 1 1 calc R U . . .
C45 C -0.1368(6) -1.8831(5) 0.22650(15) 0.0687(16) Uani 1 1 d . . . . .
H45A H -0.1528 -1.8252 0.2083 0.082 Uiso 1 1 calc R U . . .
C46 C -0.2283(5) -1.9215(4) 0.24547(14) 0.0584(14) Uani 1 1 d . . . . .
H46A H -0.3069 -1.8896 0.2404 0.070 Uiso 1 1 calc R U . . .
C1S C -0.3272(12) -2.4591(10) 0.2801(3) 0.225(5) Uani 0.9 1 d D U P . .
H1SA H -0.2381 -2.4573 0.2817 0.270 Uiso 0.9 1 calc R U P . .
H1SB H -0.3541 -2.4349 0.3032 0.270 Uiso 0.9 1 calc R U P . .
Cl1 Cl -0.3888(9) -2.3557(6) 0.24567(19) 0.346(5) Uani 0.9 1 d D U P . .
Cl2 Cl -0.3806(6) -2.6077(5) 0.26860(15) 0.254(3) Uani 0.9 1 d D 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 O1 2.302(3) . ?
Eu1 O3 2.390(2) . ?
Eu1 O5 2.426(3) . ?
Eu1 N2 2.536(3) . ?
Eu1 N5 2.555(3) . ?
Eu1 N8 2.586(3) . ?
Eu1 N9 2.646(3) . ?
Eu1 N6 2.724(3) . ?
Eu1 N3 2.732(3) . ?
B1 N7 1.529(6) . ?
B1 N1 1.547(7) . ?
B1 N4 1.549(6) . ?
N1 C1 1.345(6) . ?
N1 N2 1.351(5) . ?
N2 C3 1.342(5) . ?
N3 C8 1.325(6) . ?
N3 C4 1.343(5) . ?
N4 N5 1.356(5) . ?
N4 C9 1.366(6) . ?
N5 C11 1.339(5) . ?
N6 C16 1.336(6) . ?
N6 C12 1.368(6) . ?
N7 C17 1.360(6) . ?
N7 N8 1.369(5) . ?
N8 C19 1.326(5) . ?
N9 C24 1.333(5) . ?
N9 C20 1.356(5) . ?
O1 C25 1.262(5) . ?
O2 C25 1.242(5) . ?
O3 C36 1.260(4) . ?
O4 C36 1.254(5) . ?
C1 C2 1.371(7) . ?
C2 C3 1.400(6) . ?
C3 C4 1.461(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.359(8) . ?
C6 C7 1.381(8) . ?
C7 C8 1.377(7) . ?
C9 C10 1.352(7) . ?
C10 C11 1.400(6) . ?
C11 C12 1.461(7) . ?
C12 C13 1.382(6) . ?
C13 C14 1.374(8) . ?
C14 C15 1.378(8) . ?
C15 C16 1.375(6) . ?
C17 C18 1.369(7) . ?
C18 C19 1.408(6) . ?
C19 C20 1.455(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.369(7) . ?
C22 C23 1.369(7) . ?
C23 C24 1.377(6) . ?
C25 C26 1.505(5) . ?
C26 C27 1.358(5) . ?
C26 C31 1.414(6) . ?
C27 C28 1.425(5) . ?
C28 C32 1.412(6) . ?
C28 C29 1.421(6) . ?
C29 C30 1.405(7) . ?
C29 C35 1.427(7) . ?
C30 C31 1.365(7) . ?
C32 C33 1.379(7) . ?
C33 C34 1.411(8) . ?
C34 C35 1.359(8) . ?
C36 C37 1.505(5) . ?
C37 C38 1.369(5) . ?
C37 C42 1.410(5) . ?
C38 C39 1.419(6) . ?
C39 C43 1.410(6) . ?
C39 C40 1.414(6) . ?
C40 C41 1.412(7) . ?
C40 C46 1.418(6) . ?
C41 C42 1.372(6) . ?
C43 C44 1.363(7) . ?
C44 C45 1.395(9) . ?
C45 C46 1.339(8) . ?
C1S Cl2 1.751(9) . ?
C1S Cl1 1.792(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O3 137.33(10) . . ?
O1 Eu1 O5 83.94(10) . . ?
O3 Eu1 O5 75.76(9) . . ?
O1 Eu1 N2 86.20(11) . . ?
O3 Eu1 N2 84.49(10) . . ?
O5 Eu1 N2 137.84(10) . . ?
O1 Eu1 N5 140.79(11) . . ?
O3 Eu1 N5 73.36(10) . . ?
O5 Eu1 N5 134.03(10) . . ?
N2 Eu1 N5 71.24(11) . . ?
O1 Eu1 N8 79.92(11) . . ?
O3 Eu1 N8 135.28(10) . . ?
O5 Eu1 N8 144.28(10) . . ?
N2 Eu1 N8 72.66(11) . . ?
N5 Eu1 N8 63.13(10) . . ?
O1 Eu1 N9 72.26(10) . . ?
O3 Eu1 N9 139.30(10) . . ?
O5 Eu1 N9 82.96(10) . . ?
N2 Eu1 N9 132.02(10) . . ?
N5 Eu1 N9 99.22(11) . . ?
N8 Eu1 N9 61.83(11) . . ?
O1 Eu1 N6 142.50(10) . . ?
O3 Eu1 N6 67.17(10) . . ?
O5 Eu1 N6 75.73(10) . . ?
N2 Eu1 N6 129.55(11) . . ?
N5 Eu1 N6 61.26(11) . . ?
N8 Eu1 N6 98.62(11) . . ?
N9 Eu1 N6 74.20(11) . . ?
O1 Eu1 N3 71.68(10) . . ?
O3 Eu1 N3 67.27(9) . . ?
O5 Eu1 N3 76.40(10) . . ?
N2 Eu1 N3 61.60(11) . . ?
N5 Eu1 N3 119.86(11) . . ?
N8 Eu1 N3 126.76(11) . . ?
N9 Eu1 N3 139.91(10) . . ?
N6 Eu1 N3 130.92(10) . . ?
N7 B1 N1 110.1(4) . . ?
N7 B1 N4 106.3(4) . . ?
N1 B1 N4 109.4(4) . . ?
C1 N1 N2 109.8(4) . . ?
C1 N1 B1 129.4(4) . . ?
N2 N1 B1 120.7(3) . . ?
C3 N2 N1 106.8(3) . . ?
C3 N2 Eu1 124.2(3) . . ?
N1 N2 Eu1 128.6(3) . . ?
C8 N3 C4 117.6(4) . . ?
C8 N3 Eu1 123.5(3) . . ?
C4 N3 Eu1 118.7(3) . . ?
N5 N4 C9 108.2(4) . . ?
N5 N4 B1 119.3(3) . . ?
C9 N4 B1 131.1(4) . . ?
C11 N5 N4 107.7(3) . . ?
C11 N5 Eu1 123.7(3) . . ?
N4 N5 Eu1 128.3(3) . . ?
C16 N6 C12 116.7(4) . . ?
C16 N6 Eu1 123.8(3) . . ?
C12 N6 Eu1 117.7(3) . . ?
C17 N7 N8 109.2(4) . . ?
C17 N7 B1 127.8(4) . . ?
N8 N7 B1 119.0(3) . . ?
C19 N8 N7 106.7(3) . . ?
C19 N8 Eu1 122.6(3) . . ?
N7 N8 Eu1 128.7(2) . . ?
C24 N9 C20 117.5(3) . . ?
C24 N9 Eu1 122.0(3) . . ?
C20 N9 Eu1 120.5(3) . . ?
C25 O1 Eu1 154.2(3) . . ?
C36 O3 Eu1 137.5(2) . . ?
N1 C1 C2 108.9(4) . . ?
C1 C2 C3 104.7(4) . . ?
N2 C3 C2 109.9(4) . . ?
N2 C3 C4 118.7(4) . . ?
C2 C3 C4 131.2(4) . . ?
N3 C4 C5 122.2(4) . . ?
N3 C4 C3 116.1(4) . . ?
C5 C4 C3 121.7(4) . . ?
C6 C5 C4 119.0(5) . . ?
C5 C6 C7 118.9(5) . . ?
C8 C7 C6 118.9(5) . . ?
N3 C8 C7 123.3(5) . . ?
C10 C9 N4 109.3(4) . . ?
C9 C10 C11 105.4(4) . . ?
N5 C11 C10 109.4(4) . . ?
N5 C11 C12 118.4(4) . . ?
C10 C11 C12 132.0(4) . . ?
N6 C12 C13 122.4(5) . . ?
N6 C12 C11 115.7(4) . . ?
C13 C12 C11 121.8(4) . . ?
C14 C13 C12 118.8(5) . . ?
C13 C14 C15 119.7(5) . . ?
C16 C15 C14 118.2(5) . . ?
N6 C16 C15 124.1(5) . . ?
N7 C17 C18 108.7(4) . . ?
C17 C18 C19 104.6(4) . . ?
N8 C19 C18 110.7(4) . . ?
N8 C19 C20 118.3(4) . . ?
C18 C19 C20 130.8(4) . . ?
N9 C20 C21 121.1(4) . . ?
N9 C20 C19 116.4(3) . . ?
C21 C20 C19 122.5(4) . . ?
C22 C21 C20 119.7(4) . . ?
C21 C22 C23 119.4(4) . . ?
C22 C23 C24 118.2(5) . . ?
N9 C24 C23 124.0(4) . . ?
O2 C25 O1 125.7(4) . . ?
O2 C25 C26 117.2(3) . . ?
O1 C25 C26 117.1(3) . . ?
C27 C26 C31 119.1(4) . . ?
C27 C26 C25 121.0(3) . . ?
C31 C26 C25 119.9(4) . . ?
C26 C27 C28 121.8(4) . . ?
C32 C28 C29 119.3(4) . . ?
C32 C28 C27 122.6(4) . . ?
C29 C28 C27 118.1(4) . . ?
C30 C29 C28 119.1(4) . . ?
C30 C29 C35 123.1(5) . . ?
C28 C29 C35 117.8(5) . . ?
C31 C30 C29 120.8(4) . . ?
C30 C31 C26 120.9(4) . . ?
C33 C32 C28 121.1(5) . . ?
C32 C33 C34 119.8(5) . . ?
C35 C34 C33 120.0(5) . . ?
C34 C35 C29 122.0(5) . . ?
O4 C36 O3 125.1(4) . . ?
O4 C36 C37 117.6(3) . . ?
O3 C36 C37 117.3(3) . . ?
C38 C37 C42 118.9(4) . . ?
C38 C37 C36 119.9(3) . . ?
C42 C37 C36 121.1(4) . . ?
C37 C38 C39 121.9(4) . . ?
C43 C39 C40 118.8(4) . . ?
C43 C39 C38 122.5(4) . . ?
C40 C39 C38 118.7(4) . . ?
C41 C40 C39 118.7(4) . . ?
C41 C40 C46 122.7(4) . . ?
C39 C40 C46 118.6(5) . . ?
C42 C41 C40 121.1(4) . . ?
C41 C42 C37 120.7(4) . . ?
C44 C43 C39 120.4(5) . . ?
C43 C44 C45 120.4(5) . . ?
C46 C45 C44 121.0(5) . . ?
C45 C46 C40 120.7(5) . . ?
Cl2 C1S Cl1 107.4(6) . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.101

_shelxl_version_number           2014/6


_exptl_crystal_preparation       ', Luminescent'
