# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_ta-lm140616a
_database_code_depnum_ccdc_archive 'CCDC 1979775'
loop_
_audit_author_name
_audit_author_address
'Jerry P. Jasinski'
;Department of Chemistry, Keene State College
United States of America
;
_audit_update_record             
;
2020-04-03 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CELLZ01_ta-lm140616a        
;
PROBLEM: CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
RESPONSE: A solvent mask was calculated and 236 electrons were found in a volume of 
972 cubic Angstrom in two voids per unit cell.
This is consistent with the presence of 1[n-heptane] per Formula Unit which account for 
232 electrons per unit cell. This material was recrystallised from n-heptane.
;

# end Validation Reply Form

_audit_creation_date             2020-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H31 B2 Dy N12 O2, 1(C7H16)'
_chemical_formula_sum            'C36 H47 B2 Dy N12 O2'
_chemical_formula_weight         863.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H47 B2 Dy N12 O2'
_chemical_oxdiff_usercomment     "Addison's TA-LM140616a"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.3834(5)
_cell_length_b                   23.2108(10)
_cell_length_c                   15.7395(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.121(5)
_cell_angle_gamma                90
_cell_volume                     3879.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.6090
_cell_measurement_theta_min      3.5720
_shelx_estimated_absorpt_T_max   0.214
_shelx_estimated_absorpt_T_min   0.097
_exptl_absorpt_coefficient_mu    10.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1756
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7719
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.623
_diffrn_reflns_theta_min         3.562
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    3.00   30.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   11.00   55.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -       35.3572   77.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  3 omega  102.00  128.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   92.00  156.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega   91.00  169.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  6 omega   99.00  132.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00  107.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega   63.00  100.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   84.00  109.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00   83.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00  110.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 67

#__ type_ start__ end____ width___ exp.time_
 12 omega   42.00   91.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   87.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 14 omega   29.00   74.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -       35.3572  -99.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 15 omega   46.00   79.00   1.0000    5.5650
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega  -63.00  -17.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
 17 omega -103.00  -74.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega  -90.00  -41.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000 -178.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 19 omega -103.00  -19.00   1.0000    1.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -37.0000  120.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku-OxfordDiffraction Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0313663000
_diffrn_orient_matrix_UB_12      -0.0635317000
_diffrn_orient_matrix_UB_13      -0.0107268000
_diffrn_orient_matrix_UB_21      -0.1399321000
_diffrn_orient_matrix_UB_22      -0.0159183000
_diffrn_orient_matrix_UB_23      -0.0263638000
_diffrn_orient_matrix_UB_31      -0.0208422000
_diffrn_orient_matrix_UB_32      0.0108468000
_diffrn_orient_matrix_UB_33      -0.1010255000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3433
_reflns_number_total             3690
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0884
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1A)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Dy1 Dy 0.750000 0.29936(2) 0.500000 0.01563(10) Uani 1 2 d S T P . .
O1 O 0.7266(2) 0.37725(10) 0.57868(15) 0.0247(5) Uani 1 1 d . . . . .
N1 N 0.5313(3) 0.19284(13) 0.39510(18) 0.0225(6) Uani 1 1 d . . . . .
N2 N 0.6511(3) 0.20972(12) 0.40920(18) 0.0204(5) Uani 1 1 d . . . . .
N3 N 0.4926(2) 0.23802(13) 0.52866(17) 0.0214(5) Uani 1 1 d . . . . .
N4 N 0.5993(2) 0.26901(12) 0.57072(17) 0.0198(5) Uani 1 1 d . . . . .
N5 N 0.4284(3) 0.28893(13) 0.37795(18) 0.0228(6) Uani 1 1 d . . . . .
N6 N 0.5298(2) 0.32353(13) 0.39061(17) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.5106(4) 0.14048(17) 0.3568(3) 0.0324(8) Uani 1 1 d . . . . .
H1 H 0.433713 0.119673 0.339804 0.039 Uiso 1 1 calc R . . . .
C2 C 0.6191(4) 0.12187(17) 0.3463(3) 0.0355(8) Uani 1 1 d . . . . .
H2 H 0.632691 0.086329 0.321350 0.043 Uiso 1 1 calc R . . . .
C3 C 0.7040(3) 0.16614(16) 0.3800(2) 0.0270(7) Uani 1 1 d . . . . .
H3 H 0.788493 0.165801 0.382226 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4420(3) 0.22199(18) 0.5905(2) 0.0307(7) Uani 1 1 d . . . . .
H4 H 0.367570 0.199770 0.577989 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5152(3) 0.24288(18) 0.6739(2) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.502688 0.238269 0.730051 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6118(3) 0.27237(16) 0.6586(2) 0.0243(6) Uani 1 1 d . . . . .
H6 H 0.677835 0.292209 0.704139 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3223(3) 0.31446(18) 0.3208(2) 0.0310(8) Uani 1 1 d . . . . .
H7 H 0.239760 0.298800 0.301770 0.037 Uiso 1 1 calc R . . . .
C8 C 0.3545(4) 0.36661(19) 0.2951(3) 0.0406(9) Uani 1 1 d . . . . .
H8 H 0.300453 0.394155 0.255289 0.049 Uiso 1 1 calc R . . . .
C9 C 0.4843(3) 0.37032(17) 0.3405(2) 0.0323(8) Uani 1 1 d . . . . .
H9 H 0.534181 0.402228 0.336275 0.039 Uiso 1 1 calc R . . . .
C10 C 0.7301(3) 0.43173(14) 0.5720(2) 0.0232(6) Uani 1 1 d . . . . .
C11 C 0.7160(4) 0.46497(19) 0.6502(3) 0.0380(8) Uani 1 1 d . . . . .
H11A H 0.667660 0.442004 0.678437 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.671762 0.501234 0.627533 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.799539 0.473255 0.695538 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.750000 0.4612(2) 0.500000 0.0266(9) Uani 1 2 d S T P . .
C13 C 0.750000 0.5254(2) 0.500000 0.0281(10) Uani 1 2 d S T P . .
C14 C 0.8615(4) 0.55628(19) 0.5353(3) 0.0428(9) Uani 1 1 d . . . . .
H14 H 0.939164 0.536172 0.559743 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8614(5) 0.6160(2) 0.5356(4) 0.0544(12) Uani 1 1 d . . . . .
H15 H 0.938536 0.636497 0.560574 0.065 Uiso 1 1 calc R . . . .
C16 C 0.750000 0.6456(3) 0.500000 0.0517(17) Uani 1 2 d S T P . .
H16 H 0.750002 0.686558 0.500002 0.062 Uiso 1 2 calc RS T P . .
B1 B 0.4400(3) 0.22976(18) 0.4234(2) 0.0231(7) Uani 1 1 d . . . . .
H1A H 0.355572 0.210725 0.403858 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.261(2) . ?
Dy1 O1 2.261(2) 2_656 ?
Dy1 N2 2.545(3) . ?
Dy1 N2 2.545(3) 2_656 ?
Dy1 N4 2.461(3) 2_656 ?
Dy1 N4 2.461(3) . ?
Dy1 N6 2.540(3) 2_656 ?
Dy1 N6 2.540(3) . ?
O1 C10 1.271(4) . ?
N1 N2 1.358(4) . ?
N1 C1 1.339(5) . ?
N1 B1 1.533(5) . ?
N2 C3 1.340(4) . ?
N3 N4 1.361(4) . ?
N3 C4 1.349(4) . ?
N3 B1 1.557(4) . ?
N4 C6 1.340(4) . ?
N5 N6 1.361(4) . ?
N5 C7 1.354(4) . ?
N5 B1 1.532(5) . ?
N6 C9 1.332(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.366(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.367(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.510(5) . ?
C10 C12 1.411(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.489(7) . ?
C13 C14 1.388(5) . ?
C13 C14 1.388(5) 2_656 ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.372(6) . ?
C16 H16 0.9500 . ?
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 Dy1 O1 73.79(12) . 2_656 ?
O1 Dy1 N2 147.73(8) . . ?
O1 Dy1 N2 117.50(8) . 2_656 ?
O1 Dy1 N2 147.73(8) 2_656 2_656 ?
O1 Dy1 N2 117.50(8) 2_656 . ?
O1 Dy1 N4 135.71(9) 2_656 . ?
O1 Dy1 N4 135.70(9) . 2_656 ?
O1 Dy1 N4 75.05(9) . . ?
O1 Dy1 N4 75.05(9) 2_656 2_656 ?
O1 Dy1 N6 84.97(9) 2_656 2_656 ?
O1 Dy1 N6 84.97(9) . . ?
O1 Dy1 N6 74.60(9) . 2_656 ?
O1 Dy1 N6 74.60(9) 2_656 . ?
N2 Dy1 N2 70.36(12) . 2_656 ?
N4 Dy1 N2 75.61(8) 2_656 . ?
N4 Dy1 N2 77.32(9) 2_656 2_656 ?
N4 Dy1 N2 77.32(9) . . ?
N4 Dy1 N2 75.61(8) . 2_656 ?
N4 Dy1 N4 146.73(13) 2_656 . ?
N4 Dy1 N6 115.79(8) 2_656 . ?
N4 Dy1 N6 115.79(8) . 2_656 ?
N4 Dy1 N6 72.02(9) . . ?
N4 Dy1 N6 72.02(9) 2_656 2_656 ?
N6 Dy1 N2 70.80(9) 2_656 2_656 ?
N6 Dy1 N2 133.63(9) 2_656 . ?
N6 Dy1 N2 133.63(9) . 2_656 ?
N6 Dy1 N2 70.80(9) . . ?
N6 Dy1 N6 154.48(13) 2_656 . ?
C10 O1 Dy1 137.5(2) . . ?
N2 N1 B1 122.5(3) . . ?
C1 N1 N2 109.8(3) . . ?
C1 N1 B1 127.6(3) . . ?
N1 N2 Dy1 122.9(2) . . ?
C3 N2 Dy1 130.3(2) . . ?
C3 N2 N1 106.0(3) . . ?
N4 N3 B1 121.1(3) . . ?
C4 N3 N4 109.5(3) . . ?
C4 N3 B1 129.3(3) . . ?
N3 N4 Dy1 125.24(19) . . ?
C6 N4 Dy1 128.1(2) . . ?
C6 N4 N3 106.1(3) . . ?
N6 N5 B1 122.3(3) . . ?
C7 N5 N6 110.2(3) . . ?
C7 N5 B1 127.5(3) . . ?
N5 N6 Dy1 123.2(2) . . ?
C9 N6 Dy1 131.3(2) . . ?
C9 N6 N5 105.4(3) . . ?
N1 C1 H1 125.7 . . ?
N1 C1 C2 108.6(3) . . ?
C2 C1 H1 125.7 . . ?
C1 C2 H2 127.6 . . ?
C1 C2 C3 104.8(3) . . ?
C3 C2 H2 127.6 . . ?
N2 C3 C2 110.8(3) . . ?
N2 C3 H3 124.6 . . ?
C2 C3 H3 124.6 . . ?
N3 C4 H4 125.5 . . ?
N3 C4 C5 109.0(3) . . ?
C5 C4 H4 125.5 . . ?
C4 C5 H5 127.6 . . ?
C4 C5 C6 104.7(3) . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 110.7(3) . . ?
N4 C6 H6 124.6 . . ?
C5 C6 H6 124.6 . . ?
N5 C7 H7 125.8 . . ?
N5 C7 C8 108.3(3) . . ?
C8 C7 H7 125.8 . . ?
C7 C8 H8 127.7 . . ?
C7 C8 C9 104.5(3) . . ?
C9 C8 H8 127.7 . . ?
N6 C9 C8 111.6(3) . . ?
N6 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
O1 C10 C11 115.2(3) . . ?
O1 C10 C12 124.6(3) . . ?
C12 C10 C11 120.1(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C10 121.9(4) 2_656 . ?
C10 C12 C13 119.1(2) . . ?
C10 C12 C13 119.1(2) 2_656 . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 C12 121.1(3) 2_656 . ?
C14 C13 C14 117.8(5) . 2_656 ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C15 119.9(6) 2_656 . ?
C15 C16 H16 120.0 2_656 . ?
C15 C16 H16 120.0 . . ?
N1 B1 N3 109.7(3) . . ?
N1 B1 H1A 109.9 . . ?
N3 B1 H1A 109.9 . . ?
N5 B1 N1 108.6(3) . . ?
N5 B1 N3 108.8(3) . . ?
N5 B1 H1A 109.9 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 236 electrons were
found in a volume of 972 cubic Angstrom in two voids 
per unit cell.
This is consistent with the presence of 1[n-heptane] 
per Formula Unit which account for 232 electrons per 
unit cell. This material was recrystallised from 
n-heptane.
;

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.768 0.000 0.500 485.8 117.5 '2 C7H16'
2 -0.911 0.500 0.000 485.8 117.5 '2 C7H16'

_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13mz038_0m
_database_code_depnum_ccdc_archive 'CCDC 1979779'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 B4 Eu2 N24 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H60 B4 Cl4 Eu2 N24 O4'
_chemical_formula_weight         1598.22

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'
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                   18.094(3)
_cell_length_b                   7.9885(12)
_cell_length_c                   22.585(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.683(3)
_cell_angle_gamma                90
_cell_volume                     3208.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3161
_cell_measurement_theta_min      2.3367
_cell_measurement_theta_max      30.0339

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.169
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Apex2  v2012.4-3 (Bruker, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18327
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.145
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9502
_reflns_number_gt                5712
_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  v2012.4-3 (Bruker, 2012)'
_computing_cell_refinement       'SAINT V8.18C (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.18C (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2012 (Sheldrick, 2012), 
SHELXLE Rev609 (Hübschle et al., 2011)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'

_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)+(0.0338P)²+0.0800P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.30350(17) 0.4800(3) 0.13330(14) 0.0140(6) Uani 1 1 d . . . . .
N1 N 0.1356(2) 0.3477(4) 0.20274(17) 0.0148(8) Uani 1 1 d . . . . .
B1 B 0.0514(3) 0.1876(6) 0.1181(2) 0.0154(10) Uani 1 1 d . . . . .
H1A H -0.0039 0.1710 0.1046 0.018 Uiso 1 1 calc R U . . .
C1 C 0.1257(3) 0.4299(6) 0.2523(2) 0.0205(10) Uani 1 1 d . . . . .
H1 H 0.1648 0.4837 0.2795 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21161(12) -0.21884(16) -0.01755(7) 0.0548(5) Uani 1 1 d . . . . .
Eu1 Eu 0.25448(2) 0.24545(3) 0.17153(2) 0.01027(6) Uani 1 1 d . . . . .
O2 O 0.31218(17) 0.1649(4) 0.09136(14) 0.0143(7) Uani 1 1 d . . . . .
N2 N 0.0661(2) 0.2906(4) 0.17641(17) 0.0152(8) Uani 1 1 d . . . . .
C2 C 0.0511(3) 0.4265(6) 0.2588(2) 0.0267(12) Uani 1 1 d . . . . .
H2 H 0.0295 0.4758 0.2899 0.032 Uiso 1 1 calc R U . . .
Cl2 Cl 0.17819(11) 0.07574(19) -0.09077(7) 0.0505(5) Uani 1 1 d . . . . .
B2 B 0.3584(3) 0.1894(6) 0.3275(2) 0.0135(10) Uani 1 1 d . . . . .
H2A H 0.3872 0.1747 0.3694 0.016 Uiso 1 1 calc R U . . .
C3 C 0.0152(3) 0.3358(6) 0.2102(2) 0.0237(11) Uani 1 1 d . . . . .
H3 H -0.0369 0.3094 0.2017 0.028 Uiso 1 1 calc R U . . .
N3 N 0.1585(2) 0.3245(4) 0.07760(17) 0.0136(8) Uani 1 1 d . . . . .
C4 C 0.1681(3) 0.3940(5) 0.0256(2) 0.0176(10) Uani 1 1 d . . . . .
H4 H 0.2147 0.4359 0.0182 0.021 Uiso 1 1 calc R U . . .
N4 N 0.0839(2) 0.2837(4) 0.06914(17) 0.0145(8) Uani 1 1 d . . . . .
C5 C 0.1011(3) 0.3967(6) -0.0161(2) 0.0246(11) Uani 1 1 d . . . . .
H5 H 0.0932 0.4391 -0.0560 0.030 Uiso 1 1 calc R U . . .
N5 N 0.1680(2) -0.0003(4) 0.13585(16) 0.0138(8) Uani 1 1 d . . . . .
C6 C 0.0492(3) 0.3255(6) 0.0128(2) 0.0201(10) Uani 1 1 d . . . . .
H6 H -0.0024 0.3082 -0.0038 0.024 Uiso 1 1 calc R U . . .
N6 N 0.0915(2) 0.0153(4) 0.12610(17) 0.0142(8) Uani 1 1 d . . . . .
C7 C 0.1816(3) -0.1650(5) 0.1339(2) 0.0155(9) Uani 1 1 d . . . . .
H7 H 0.2304 -0.2130 0.1389 0.019 Uiso 1 1 calc R U . . .
N7 N 0.2373(2) 0.0751(5) 0.26646(16) 0.0154(8) Uani 1 1 d . . . . .
N8 N 0.2824(2) 0.0980(4) 0.32116(16) 0.0138(8) Uani 1 1 d . . . . .
C8 C 0.1153(2) -0.2559(6) 0.1236(2) 0.0195(9) Uani 1 1 d . . . . .
H8 H 0.1098 -0.3740 0.1205 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0594(3) -0.1381(6) 0.1188(2) 0.0177(10) Uani 1 1 d . . . . .
H9 H 0.0069 -0.1604 0.1116 0.021 Uiso 1 1 calc R U . . .
N9 N 0.3067(2) 0.4331(4) 0.26053(16) 0.0134(8) Uani 1 1 d . . . . .
C10 C 0.1778(3) -0.0110(6) 0.2777(2) 0.0210(10) Uani 1 1 d . . . . .
H10 H 0.1364 -0.0446 0.2477 0.025 Uiso 1 1 calc R U . . .
N10 N 0.3447(2) 0.3777(4) 0.31427(16) 0.0130(8) Uani 1 1 d . . . . .
C11 C 0.1845(3) -0.0444(6) 0.3384(2) 0.0237(11) Uani 1 1 d . . . . .
H11 H 0.1503 -0.1036 0.3579 0.028 Uiso 1 1 calc R U . . .
N11 N 0.3813(2) 0.1278(4) 0.22112(17) 0.0139(8) Uani 1 1 d . . . . .
C12 C 0.2514(3) 0.0268(5) 0.3642(2) 0.0174(10) Uani 1 1 d . . . . .
H12 H 0.2725 0.0257 0.4059 0.021 Uiso 1 1 calc R U . . .
N12 N 0.4034(2) 0.1128(4) 0.28216(16) 0.0129(8) Uani 1 1 d . . . . .
C13 C 0.3074(3) 0.6013(6) 0.2641(2) 0.0184(10) Uani 1 1 d . . . . .
H13 H 0.2851 0.6741 0.2326 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3452(3) 0.6535(6) 0.3200(2) 0.0198(10) Uani 1 1 d . . . . .
H14 H 0.3534 0.7653 0.3341 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3683(3) 0.5089(6) 0.3508(2) 0.0194(10) Uani 1 1 d . . . . .
H15 H 0.3960 0.5021 0.3908 0.023 Uiso 1 1 calc R U . . .
C16 C 0.4350(2) 0.0489(5) 0.1978(2) 0.0158(9) Uani 1 1 d . . . . .
H16 H 0.4354 0.0405 0.1559 0.019 Uiso 1 1 calc R U . . .
C17 C 0.4899(2) -0.0190(6) 0.2426(2) 0.0184(11) Uani 1 1 d . . . . .
H17 H 0.5332 -0.0813 0.2379 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4674(3) 0.0247(5) 0.2956(2) 0.0176(10) Uani 1 1 d . . . . .
H18 H 0.4929 -0.0029 0.3350 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3815(3) 0.6926(5) 0.1099(2) 0.0177(10) Uani 1 1 d . . . . .
H19A H 0.4295 0.7018 0.0960 0.027 Uiso 1 1 calc R U . . .
H19B H 0.3884 0.7262 0.1523 0.027 Uiso 1 1 calc R U . . .
H19C H 0.3442 0.7658 0.0856 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3545(2) 0.5152(5) 0.10357(19) 0.0124(9) Uani 1 1 d . . . . .
C21 C 0.3829(2) 0.3981(5) 0.06650(19) 0.0118(9) Uani 1 1 d . . . . .
C22 C 0.3573(2) 0.2297(5) 0.06038(18) 0.0131(9) Uani 1 1 d . . . . .
C23 C 0.3810(3) 0.1161(6) 0.0140(2) 0.0202(10) Uani 1 1 d . . . . .
H23A H 0.3397 0.0399 -0.0020 0.030 Uiso 1 1 calc R U . . .
H23B H 0.4250 0.0508 0.0328 0.030 Uiso 1 1 calc R U . . .
H23C H 0.3938 0.1835 -0.0189 0.030 Uiso 1 1 calc R U . . .
C24 C 0.4432(2) 0.4510(5) 0.0320(2) 0.0132(9) Uani 1 1 d . . . . .
C25 C 0.5138(2) 0.3792(5) 0.04367(19) 0.0126(9) Uani 1 1 d . . . . .
H25 H 0.5241 0.2950 0.0738 0.015 Uiso 1 1 calc R U . . .
C26 C 0.5702(3) 0.4259(5) 0.01283(19) 0.0151(9) Uani 1 1 d . . . . .
H26 H 0.6182 0.3740 0.0222 0.018 Uiso 1 1 calc R U . . .
C27 C 0.1733(3) -0.0169(6) -0.0215(2) 0.0265(12) Uani 1 1 d . . . . .
H27A H 0.1201 -0.0227 -0.0165 0.032 Uiso 1 1 calc R U . . .
H27B H 0.2012 0.0525 0.0115 0.032 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
O1 C20 1.269(5) . ?
O1 Eu1 2.308(3) . ?
N1 C1 1.338(6) . ?
N1 N2 1.366(5) . ?
N1 Eu1 2.520(4) . ?
B1 N2 1.534(6) . ?
B1 N4 1.548(6) . ?
B1 N6 1.551(6) . ?
B1 H1A 1.0000 . ?
C1 C2 1.386(6) . ?
C1 H1 0.9500 . ?
Cl1 C27 1.752(5) . ?
Eu1 O2 2.342(3) . ?
Eu1 N11 2.540(4) . ?
Eu1 N9 2.545(4) . ?
Eu1 N5 2.547(4) . ?
Eu1 N3 2.559(4) . ?
Eu1 N7 2.606(4) . ?
O2 C22 1.279(5) . ?
N2 C3 1.350(5) . ?
C2 C3 1.374(7) . ?
C2 H2 0.9500 . ?
Cl2 C27 1.747(5) . ?
B2 N8 1.539(6) . ?
B2 N10 1.545(6) . ?
B2 N12 1.547(6) . ?
B2 H2A 1.0000 . ?
C3 H3 0.9500 . ?
N3 C4 1.338(6) . ?
N3 N4 1.368(5) . ?
C4 C5 1.391(7) . ?
C4 H4 0.9500 . ?
N4 C6 1.351(6) . ?
C5 C6 1.363(7) . ?
C5 H5 0.9500 . ?
N5 C7 1.341(5) . ?
N5 N6 1.365(5) . ?
C6 H6 0.9500 . ?
N6 C9 1.354(5) . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
N7 C10 1.340(5) . ?
N7 N8 1.361(5) . ?
N8 C12 1.335(5) . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
N9 C13 1.346(5) . ?
N9 N10 1.354(5) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
N10 C15 1.353(5) . ?
C11 C12 1.366(7) . ?
C11 H11 0.9500 . ?
N11 C16 1.344(5) . ?
N11 N12 1.367(5) . ?
C12 H12 0.9500 . ?
N12 C18 1.341(5) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.497(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.414(6) . ?
C21 C22 1.421(6) . ?
C21 C24 1.514(6) . ?
C22 C23 1.507(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.381(6) . ?
C24 C26 1.399(6) 3_665 ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C26 C24 1.399(6) 3_665 ?
C26 H26 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
C20 O1 Eu1 138.2(3) . . ?
C1 N1 N2 105.8(4) . . ?
C1 N1 Eu1 130.3(3) . . ?
N2 N1 Eu1 122.3(3) . . ?
N2 B1 N4 108.6(4) . . ?
N2 B1 N6 111.9(4) . . ?
N4 B1 N6 107.0(4) . . ?
N2 B1 H1A 109.8 . . ?
N4 B1 H1A 109.8 . . ?
N6 B1 H1A 109.8 . . ?
N1 C1 C2 111.3(4) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
O1 Eu1 O2 71.13(10) . . ?
O1 Eu1 N1 104.40(11) . . ?
O2 Eu1 N1 146.23(12) . . ?
O1 Eu1 N11 94.98(11) . . ?
O2 Eu1 N11 75.12(11) . . ?
N1 Eu1 N11 138.14(12) . . ?
O1 Eu1 N9 72.86(11) . . ?
O2 Eu1 N9 128.26(11) . . ?
N1 Eu1 N9 78.42(12) . . ?
N11 Eu1 N9 72.36(11) . . ?
O1 Eu1 N5 139.79(11) . . ?
O2 Eu1 N5 83.08(11) . . ?
N1 Eu1 N5 80.32(12) . . ?
N11 Eu1 N5 107.84(11) . . ?
N9 Eu1 N5 145.12(11) . . ?
O1 Eu1 N3 74.82(11) . . ?
O2 Eu1 N3 76.00(11) . . ?
N1 Eu1 N3 70.66(12) . . ?
N11 Eu1 N3 151.11(11) . . ?
N9 Eu1 N3 127.22(11) . . ?
N5 Eu1 N3 69.22(11) . . ?
O1 Eu1 N7 147.61(11) . . ?
O2 Eu1 N7 129.12(11) . . ?
N1 Eu1 N7 72.59(12) . . ?
N11 Eu1 N7 71.35(12) . . ?
N9 Eu1 N7 75.00(11) . . ?
N5 Eu1 N7 72.40(11) . . ?
N3 Eu1 N7 130.14(12) . . ?
C22 O2 Eu1 137.1(3) . . ?
C3 N2 N1 109.6(4) . . ?
C3 N2 B1 126.9(4) . . ?
N1 N2 B1 123.5(4) . . ?
C3 C2 C1 104.5(4) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N8 B2 N10 109.6(4) . . ?
N8 B2 N12 108.8(4) . . ?
N10 B2 N12 110.0(4) . . ?
N8 B2 H2A 109.5 . . ?
N10 B2 H2A 109.5 . . ?
N12 B2 H2A 109.5 . . ?
N2 C3 C2 108.7(4) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C4 N3 N4 105.2(4) . . ?
C4 N3 Eu1 130.6(3) . . ?
N4 N3 Eu1 123.9(3) . . ?
N3 C4 C5 111.2(4) . . ?
N3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
C6 N4 N3 110.3(4) . . ?
C6 N4 B1 128.6(4) . . ?
N3 N4 B1 120.9(4) . . ?
C6 C5 C4 105.1(4) . . ?
C6 C5 H5 127.4 . . ?
C4 C5 H5 127.4 . . ?
C7 N5 N6 105.8(4) . . ?
C7 N5 Eu1 131.3(3) . . ?
N6 N5 Eu1 121.7(3) . . ?
N4 C6 C5 108.2(4) . . ?
N4 C6 H6 125.9 . . ?
C5 C6 H6 125.9 . . ?
C9 N6 N5 109.7(4) . . ?
C9 N6 B1 127.4(4) . . ?
N5 N6 B1 122.6(3) . . ?
N5 C7 C8 111.1(4) . . ?
N5 C7 H7 124.4 . . ?
C8 C7 H7 124.4 . . ?
C10 N7 N8 105.4(4) . . ?
C10 N7 Eu1 130.2(3) . . ?
N8 N7 Eu1 122.2(3) . . ?
C12 N8 N7 109.9(4) . . ?
C12 N8 B2 128.5(4) . . ?
N7 N8 B2 121.5(3) . . ?
C9 C8 C7 104.9(4) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
N6 C9 C8 108.5(4) . . ?
N6 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
C13 N9 N10 105.9(4) . . ?
C13 N9 Eu1 129.3(3) . . ?
N10 N9 Eu1 124.6(3) . . ?
N7 C10 C11 111.1(4) . . ?
N7 C10 H10 124.4 . . ?
C11 C10 H10 124.4 . . ?
C15 N10 N9 110.1(4) . . ?
C15 N10 B2 128.0(4) . . ?
N9 N10 B2 121.8(3) . . ?
C12 C11 C10 104.5(4) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
C16 N11 N12 104.9(4) . . ?
C16 N11 Eu1 131.3(3) . . ?
N12 N11 Eu1 123.2(3) . . ?
N8 C12 C11 109.0(4) . . ?
N8 C12 H12 125.5 . . ?
C11 C12 H12 125.5 . . ?
C18 N12 N11 110.6(3) . . ?
C18 N12 B2 126.6(4) . . ?
N11 N12 B2 122.8(4) . . ?
N9 C13 C14 110.7(4) . . ?
N9 C13 H13 124.7 . . ?
C14 C13 H13 124.7 . . ?
C15 C14 C13 105.1(4) . . ?
C15 C14 H14 127.4 . . ?
C13 C14 H14 127.4 . . ?
N10 C15 C14 108.1(4) . . ?
N10 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
N11 C16 C17 111.6(4) . . ?
N11 C16 H16 124.2 . . ?
C17 C16 H16 124.2 . . ?
C18 C17 C16 104.3(4) . . ?
C18 C17 H17 127.9 . . ?
C16 C17 H17 127.9 . . ?
N12 C18 C17 108.5(4) . . ?
N12 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 123.1(4) . . ?
O1 C20 C19 114.5(4) . . ?
C21 C20 C19 122.3(4) . . ?
C20 C21 C22 122.4(4) . . ?
C20 C21 C24 119.7(4) . . ?
C22 C21 C24 117.8(4) . . ?
O2 C22 C21 124.0(4) . . ?
O2 C22 C23 115.4(4) . . ?
C21 C22 C23 120.6(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 117.4(4) . 3_665 ?
C25 C24 C21 121.0(4) . . ?
C26 C24 C21 121.6(4) 3_665 . ?
C24 C25 C26 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C24 120.5(4) . 3_665 ?
C25 C26 H26 119.8 . . ?
C24 C26 H26 119.8 3_665 . ?
Cl2 C27 Cl1 110.5(3) . . ?
Cl2 C27 H27A 109.5 . . ?
Cl1 C27 H27A 109.5 . . ?
Cl2 C27 H27B 109.5 . . ?
Cl1 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N1 C1 C2 0.3(5) . . . . ?
Eu1 N1 C1 C2 -165.3(3) . . . . ?
C1 N1 N2 C3 -0.9(5) . . . . ?
Eu1 N1 N2 C3 166.2(3) . . . . ?
C1 N1 N2 B1 -179.6(4) . . . . ?
Eu1 N1 N2 B1 -12.5(5) . . . . ?
N4 B1 N2 C3 128.1(5) . . . . ?
N6 B1 N2 C3 -114.0(5) . . . . ?
N4 B1 N2 N1 -53.4(5) . . . . ?
N6 B1 N2 N1 64.5(5) . . . . ?
N1 C1 C2 C3 0.3(6) . . . . ?
N1 N2 C3 C2 1.1(6) . . . . ?
B1 N2 C3 C2 179.7(4) . . . . ?
C1 C2 C3 N2 -0.8(6) . . . . ?
N4 N3 C4 C5 -0.6(5) . . . . ?
Eu1 N3 C4 C5 172.8(3) . . . . ?
C4 N3 N4 C6 0.8(5) . . . . ?
Eu1 N3 N4 C6 -173.1(3) . . . . ?
C4 N3 N4 B1 175.5(4) . . . . ?
Eu1 N3 N4 B1 1.5(5) . . . . ?
N2 B1 N4 C6 -127.7(5) . . . . ?
N6 B1 N4 C6 111.4(5) . . . . ?
N2 B1 N4 N3 58.8(5) . . . . ?
N6 B1 N4 N3 -62.2(5) . . . . ?
N3 C4 C5 C6 0.1(5) . . . . ?
N3 N4 C6 C5 -0.8(5) . . . . ?
B1 N4 C6 C5 -174.9(4) . . . . ?
C4 C5 C6 N4 0.4(5) . . . . ?
C7 N5 N6 C9 0.5(5) . . . . ?
Eu1 N5 N6 C9 -168.3(3) . . . . ?
C7 N5 N6 B1 -173.4(4) . . . . ?
Eu1 N5 N6 B1 17.7(5) . . . . ?
N2 B1 N6 C9 119.7(5) . . . . ?
N4 B1 N6 C9 -121.4(5) . . . . ?
N2 B1 N6 N5 -67.5(5) . . . . ?
N4 B1 N6 N5 51.3(5) . . . . ?
N6 N5 C7 C8 -0.6(5) . . . . ?
Eu1 N5 C7 C8 166.8(3) . . . . ?
C10 N7 N8 C12 0.5(5) . . . . ?
Eu1 N7 N8 C12 165.4(3) . . . . ?
C10 N7 N8 B2 178.6(4) . . . . ?
Eu1 N7 N8 B2 -16.6(5) . . . . ?
N10 B2 N8 C12 -111.8(5) . . . . ?
N12 B2 N8 C12 127.9(5) . . . . ?
N10 B2 N8 N7 70.5(5) . . . . ?
N12 B2 N8 N7 -49.8(5) . . . . ?
N5 C7 C8 C9 0.4(5) . . . . ?
N5 N6 C9 C8 -0.3(5) . . . . ?
B1 N6 C9 C8 173.3(4) . . . . ?
C7 C8 C9 N6 -0.1(5) . . . . ?
N8 N7 C10 C11 -0.5(5) . . . . ?
Eu1 N7 C10 C11 -163.7(3) . . . . ?
C13 N9 N10 C15 0.4(5) . . . . ?
Eu1 N9 N10 C15 176.7(3) . . . . ?
C13 N9 N10 B2 -178.2(4) . . . . ?
Eu1 N9 N10 B2 -1.9(5) . . . . ?
N8 B2 N10 C15 121.9(5) . . . . ?
N12 B2 N10 C15 -118.6(5) . . . . ?
N8 B2 N10 N9 -59.8(5) . . . . ?
N12 B2 N10 N9 59.8(5) . . . . ?
N7 C10 C11 C12 0.3(6) . . . . ?
N7 N8 C12 C11 -0.3(5) . . . . ?
B2 N8 C12 C11 -178.2(4) . . . . ?
C10 C11 C12 N8 0.0(5) . . . . ?
C16 N11 N12 C18 -1.3(4) . . . . ?
Eu1 N11 N12 C18 170.8(3) . . . . ?
C16 N11 N12 B2 178.8(4) . . . . ?
Eu1 N11 N12 B2 -9.1(5) . . . . ?
N8 B2 N12 C18 -113.2(5) . . . . ?
N10 B2 N12 C18 126.7(4) . . . . ?
N8 B2 N12 N11 66.7(5) . . . . ?
N10 B2 N12 N11 -53.4(5) . . . . ?
N10 N9 C13 C14 -0.5(5) . . . . ?
Eu1 N9 C13 C14 -176.6(3) . . . . ?
N9 C13 C14 C15 0.4(5) . . . . ?
N9 N10 C15 C14 -0.2(5) . . . . ?
B2 N10 C15 C14 178.3(4) . . . . ?
C13 C14 C15 N10 -0.1(5) . . . . ?
N12 N11 C16 C17 1.3(5) . . . . ?
Eu1 N11 C16 C17 -169.9(3) . . . . ?
N11 C16 C17 C18 -0.7(5) . . . . ?
N11 N12 C18 C17 0.9(5) . . . . ?
B2 N12 C18 C17 -179.2(4) . . . . ?
C16 C17 C18 N12 -0.1(5) . . . . ?
Eu1 O1 C20 C21 22.6(7) . . . . ?
Eu1 O1 C20 C19 -158.5(3) . . . . ?
O1 C20 C21 C22 -1.2(7) . . . . ?
C19 C20 C21 C22 -180.0(4) . . . . ?
O1 C20 C21 C24 179.3(4) . . . . ?
C19 C20 C21 C24 0.5(7) . . . . ?
Eu1 O2 C22 C21 -5.1(7) . . . . ?
Eu1 O2 C22 C23 176.8(3) . . . . ?
C20 C21 C22 O2 -6.6(7) . . . . ?
C24 C21 C22 O2 173.0(4) . . . . ?
C20 C21 C22 C23 171.5(4) . . . . ?
C24 C21 C22 C23 -9.0(6) . . . . ?
C20 C21 C24 C25 116.4(5) . . . . ?
C22 C21 C24 C25 -63.2(6) . . . . ?
C20 C21 C24 C26 -63.6(6) . . . 3_665 ?
C22 C21 C24 C26 116.9(5) . . . 3_665 ?
C26 C24 C25 C26 0.2(7) 3_665 . . . ?
C21 C24 C25 C26 -179.7(4) . . . . ?
C24 C25 C26 C24 -0.2(7) . . . 3_665 ?

_refine_diff_density_max         1.606
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.171

_shelxl_version_number           2012-9

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

data_quest15mz032_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1979776'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 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         'C29 H31 B2 Eu N12 O2, C6 H14'
_chemical_formula_sum            'C35 H45 B2 Eu N12 O2'
_chemical_formula_weight         839.41

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'
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           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                   15.9362(5)
_cell_length_b                   22.9093(7)
_cell_length_c                   11.4830(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.1960(10)
_cell_angle_gamma                90
_cell_volume                     3881.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.6147
_cell_measurement_theta_max      33.1568

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.664
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3843
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24712
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4829
_reflns_number_gt                4099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 v2014.1-1 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev656 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;         
The structure contains small voids. No interpretable electron density was 
found in the solvent accessible voids and the  cif and fcf files were thus 
corrected for using reverse Fourier transform methods using the SQUEEZE 
routine (P. van der Sluis & A.L. Spek (1990). Acta Cryst. A46, 194-201) as 
implemented in the program Platon (100M-Version 130713). The resultant files 
were used in the furtherrefinement. (The FAB file with details of the 
Squeeze results is appended to this cif file). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4829
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
C1 C 0.1463(3) 0.03159(17) 0.4415(4) 0.0282(9) Uani 1 1 d . . . . .
H1A H 0.1204 -0.0025 0.4673 0.042 Uiso 1 1 calc R U . . .
H1B H 0.1775 0.0562 0.5150 0.042 Uiso 1 1 calc R U . . .
H1C H 0.1896 0.0186 0.4049 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3611(5) 0.0520(3) 0.3880(9) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.3312 0.0900 0.3642 0.135 Uiso 1 1 calc R U . . .
H19B H 0.3698 0.0433 0.4754 0.135 Uiso 1 1 calc R U . . .
H19C H 0.3232 0.0217 0.3327 0.135 Uiso 1 1 calc R U . . .
C18 C 0.4527(5) 0.0537(4) 0.3753(10) 0.113(4) Uani 1 1 d . . . . .
H18A H 0.4863 0.0880 0.4224 0.136 Uiso 1 1 calc R U . . .
H18B H 0.4870 0.0185 0.4171 0.136 Uiso 1 1 calc R U . . .
C17 C 0.4527(5) 0.0562(3) 0.2505(10) 0.089(3) Uani 1 1 d . . . . .
H17A H 0.4207 0.0921 0.2085 0.107 Uiso 1 1 calc R U . . .
H17B H 0.4189 0.0223 0.2018 0.107 Uiso 1 1 calc R U . . .
C2 C 0.0711(2) 0.06630(16) 0.3445(4) 0.0201(7) Uani 1 1 d . . . . .
C3 C 0.0000 0.0369(2) 0.2500 0.0211(11) Uani 1 2 d S T P . .
C4 C 0.0000 -0.0285(2) 0.2500 0.0190(10) Uani 1 2 d S T P . .
C5 C -0.0406(3) -0.05983(17) 0.3178(4) 0.0295(9) Uani 1 1 d . . . . .
H5 H -0.0694 -0.0393 0.3644 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0403(3) -0.12120(18) 0.3195(4) 0.0334(10) Uani 1 1 d . . . . .
H6 H -0.0674 -0.1421 0.3677 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0000 -0.1501(2) 0.2500 0.0335(15) Uani 1 2 d S T P . .
H7 H 0.0000 -0.1915 0.2500 0.040 Uiso 1 2 calc R U P . .
C8 C 0.1544(2) 0.12926(16) 0.1385(4) 0.0221(8) Uani 1 1 d . . . . .
H8 H 0.1574 0.0965 0.1906 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1998(3) 0.13323(17) 0.0570(4) 0.0263(9) Uani 1 1 d . . . . .
H9 H 0.2387 0.1051 0.0429 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1759(3) 0.18723(18) 0.0008(4) 0.0229(8) Uani 1 1 d . . . . .
H10 H 0.1957 0.2035 -0.0606 0.028 Uiso 1 1 calc R U . . .
C11 C -0.1595(2) 0.23095(16) -0.0507(4) 0.0208(8) Uani 1 1 d . . . . .
H11 H -0.2047 0.2116 -0.0300 0.025 Uiso 1 1 calc R U . . .
C12 C -0.1756(3) 0.25940(17) -0.1646(4) 0.0251(8) Uani 1 1 d . . . . .
H12 H -0.2315 0.2634 -0.2342 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0918(3) 0.28025(18) -0.1528(4) 0.0247(8) Uani 1 1 d . . . . .
H13 H -0.0791 0.3019 -0.2148 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1203(3) 0.33849(16) 0.3222(4) 0.0225(8) Uani 1 1 d . . . . .
H14 H 0.1195 0.3388 0.4045 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1519(3) 0.38396(17) 0.2694(4) 0.0285(9) Uani 1 1 d . . . . .
H15 H 0.1763 0.4202 0.3073 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1404(3) 0.36522(17) 0.1511(4) 0.0260(9) Uani 1 1 d . . . . .
H16 H 0.1558 0.3866 0.0911 0.031 Uiso 1 1 calc R U . . .
B1 B 0.0740(3) 0.27303(18) 0.0147(4) 0.0192(8) Uani 1 1 d . . . . .
H1 H 0.0929 0.2924 -0.0497 0.023 Uiso 1 1 calc R U . . .
N1 N 0.1062(2) 0.17695(14) 0.1349(3) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.1199(2) 0.21281(14) 0.0480(3) 0.0182(6) Uani 1 1 d . . . . .
N3 N -0.0728(2) 0.23448(13) 0.0251(3) 0.0179(6) Uani 1 1 d . . . . .
N4 N -0.0309(2) 0.26503(13) -0.0393(3) 0.0198(7) Uani 1 1 d . . . . .
N5 N 0.0912(2) 0.29447(11) 0.2409(3) 0.0173(6) Uani 1 1 d . . . . .
N6 N 0.1033(2) 0.31090(14) 0.1339(3) 0.0194(7) Uani 1 1 d . . . . .
O1 O 0.07926(17) 0.12135(11) 0.3540(2) 0.0211(6) Uani 1 1 d . . . . .
Eu1 Eu 0.0000 0.20215(2) 0.2500 0.01716(11) 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
C1 C2 1.517(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C19 C18 1.521(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 C17 1.434(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 C17 1.512(15) 2_655 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C2 O1 1.268(4) . ?
C2 C3 1.409(4) . ?
C3 C2 1.409(4) 2 ?
C3 C4 1.499(6) . ?
C4 C5 1.386(5) . ?
C4 C5 1.386(5) 2 ?
C5 C6 1.406(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(6) . ?
C6 H6 0.9500 . ?
C7 C6 1.369(6) 2 ?
C7 H7 0.9500 . ?
C8 N1 1.328(5) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.343(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.328(5) . ?
C11 C12 1.396(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 N4 1.344(5) . ?
C13 H13 0.9500 . ?
C14 N5 1.333(5) . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(6) . ?
C15 H15 0.9500 . ?
C16 N6 1.360(5) . ?
C16 H16 0.9500 . ?
B1 N6 1.537(5) . ?
B1 N2 1.540(5) . ?
B1 N4 1.559(5) . ?
B1 H1 1.0000 . ?
N1 N2 1.372(4) . ?
N1 Eu1 2.575(3) . ?
N3 N4 1.362(4) . ?
N3 Eu1 2.510(3) . ?
N5 N6 1.366(5) . ?
N5 Eu1 2.591(3) . ?
O1 Eu1 2.304(2) . ?
Eu1 O1 2.304(2) 2 ?
Eu1 N3 2.510(3) 2 ?
Eu1 N1 2.575(3) 2 ?
Eu1 N5 2.591(3) 2 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 C19 117.3(8) . . ?
C17 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.2 . . ?
C18 C17 C17 112.6(11) . 2_655 ?
C18 C17 H17A 109.1 . . ?
C17 C17 H17A 109.1 2_655 . ?
C18 C17 H17B 109.1 . . ?
C17 C17 H17B 109.1 2_655 . ?
H17A C17 H17B 107.8 . . ?
O1 C2 C3 124.6(3) . . ?
O1 C2 C1 115.6(3) . . ?
C3 C2 C1 119.9(3) . . ?
C2 C3 C2 123.0(4) . 2 ?
C2 C3 C4 118.5(2) . . ?
C2 C3 C4 118.5(2) 2 . ?
C5 C4 C5 117.7(5) . 2 ?
C5 C4 C3 121.2(2) . . ?
C5 C4 C3 121.2(2) 2 . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 118.3(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C6 122.3(5) . 2 ?
C6 C7 H7 118.9 . . ?
C6 C7 H7 118.9 2 . ?
N1 C8 C9 111.7(4) . . ?
N1 C8 H8 124.2 . . ?
C9 C8 H8 124.2 . . ?
C10 C9 C8 104.6(3) . . ?
C10 C9 H9 127.7 . . ?
C8 C9 H9 127.7 . . ?
N2 C10 C9 108.1(4) . . ?
N2 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
N3 C11 C12 111.2(3) . . ?
N3 C11 H11 124.4 . . ?
C12 C11 H11 124.4 . . ?
C13 C12 C11 104.0(3) . . ?
C13 C12 H12 128.0 . . ?
C11 C12 H12 128.0 . . ?
N4 C13 C12 108.9(4) . . ?
N4 C13 H13 125.6 . . ?
C12 C13 H13 125.6 . . ?
N5 C14 C15 110.4(4) . . ?
N5 C14 H14 124.8 . . ?
C15 C14 H14 124.8 . . ?
C16 C15 C14 105.2(3) . . ?
C16 C15 H15 127.4 . . ?
C14 C15 H15 127.4 . . ?
N6 C16 C15 108.6(4) . . ?
N6 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
N6 B1 N2 109.2(3) . . ?
N6 B1 N4 109.8(3) . . ?
N2 B1 N4 109.3(3) . . ?
N6 B1 H1 109.5 . . ?
N2 B1 H1 109.5 . . ?
N4 B1 H1 109.5 . . ?
C8 N1 N2 105.4(3) . . ?
C8 N1 Eu1 130.8(3) . . ?
N2 N1 Eu1 123.7(2) . . ?
C10 N2 N1 110.2(3) . . ?
C10 N2 B1 128.0(3) . . ?
N1 N2 B1 121.8(3) . . ?
C11 N3 N4 106.1(3) . . ?
C11 N3 Eu1 128.2(3) . . ?
N4 N3 Eu1 125.4(2) . . ?
C13 N4 N3 109.7(3) . . ?
C13 N4 B1 128.9(3) . . ?
N3 N4 B1 121.1(3) . . ?
C14 N5 N6 106.9(3) . . ?
C14 N5 Eu1 129.9(3) . . ?
N6 N5 Eu1 122.2(2) . . ?
C16 N6 N5 108.9(3) . . ?
C16 N6 B1 127.9(3) . . ?
N5 N6 B1 123.2(3) . . ?
C2 O1 Eu1 137.4(2) . . ?
O1 Eu1 O1 73.07(12) 2 . ?
O1 Eu1 N3 75.76(9) 2 . ?
O1 Eu1 N3 136.05(9) . . ?
O1 Eu1 N3 136.05(9) 2 2 ?
O1 Eu1 N3 75.76(9) . 2 ?
N3 Eu1 N3 145.69(13) . 2 ?
O1 Eu1 N1 83.80(10) 2 . ?
O1 Eu1 N1 75.39(10) . . ?
N3 Eu1 N1 71.10(10) . . ?
N3 Eu1 N1 117.14(10) 2 . ?
O1 Eu1 N1 75.39(10) 2 2 ?
O1 Eu1 N1 83.80(10) . 2 ?
N3 Eu1 N1 117.14(10) . 2 ?
N3 Eu1 N1 71.10(10) 2 2 ?
N1 Eu1 N1 154.10(14) . 2 ?
O1 Eu1 N5 147.26(10) 2 . ?
O1 Eu1 N5 118.08(9) . . ?
N3 Eu1 N5 76.46(10) . . ?
N3 Eu1 N5 75.67(10) 2 . ?
N1 Eu1 N5 71.03(10) . . ?
N1 Eu1 N5 133.72(10) 2 . ?
O1 Eu1 N5 118.08(9) 2 2 ?
O1 Eu1 N5 147.26(10) . 2 ?
N3 Eu1 N5 75.67(10) . 2 ?
N3 Eu1 N5 76.46(10) 2 2 ?
N1 Eu1 N5 133.72(10) . 2 ?
N1 Eu1 N5 71.03(10) 2 2 ?
N5 Eu1 N5 70.55(14) . 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
C19 C18 C17 C17 -178.6(6) . . . 2_655 ?
O1 C2 C3 C2 -0.7(3) . . . 2 ?
C1 C2 C3 C2 -178.8(4) . . . 2 ?
O1 C2 C3 C4 179.3(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C2 C3 C4 C5 88.3(3) . . . . ?
C2 C3 C4 C5 -91.7(3) 2 . . . ?
C2 C3 C4 C5 -91.7(3) . . . 2 ?
C2 C3 C4 C5 88.3(3) 2 . . 2 ?
C5 C4 C5 C6 0.6(3) 2 . . . ?
C3 C4 C5 C6 -179.4(3) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C6 0.6(3) . . . 2 ?
N1 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 N2 0.1(4) . . . . ?
N3 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 N4 -0.1(4) . . . . ?
N5 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 N6 0.1(5) . . . . ?
C9 C8 N1 N2 0.5(4) . . . . ?
C9 C8 N1 Eu1 177.5(2) . . . . ?
C9 C10 N2 N1 0.2(4) . . . . ?
C9 C10 N2 B1 -179.4(3) . . . . ?
C8 N1 N2 C10 -0.4(4) . . . . ?
Eu1 N1 N2 C10 -177.7(2) . . . . ?
C8 N1 N2 B1 179.2(3) . . . . ?
Eu1 N1 N2 B1 1.9(4) . . . . ?
N6 B1 N2 C10 -120.7(4) . . . . ?
N4 B1 N2 C10 119.1(4) . . . . ?
N6 B1 N2 N1 59.7(4) . . . . ?
N4 B1 N2 N1 -60.4(4) . . . . ?
C12 C11 N3 N4 -0.5(4) . . . . ?
C12 C11 N3 Eu1 173.4(2) . . . . ?
C12 C13 N4 N3 -0.2(4) . . . . ?
C12 C13 N4 B1 173.8(4) . . . . ?
C11 N3 N4 C13 0.4(4) . . . . ?
Eu1 N3 N4 C13 -173.7(2) . . . . ?
C11 N3 N4 B1 -174.1(3) . . . . ?
Eu1 N3 N4 B1 11.8(4) . . . . ?
N6 B1 N4 C13 120.3(4) . . . . ?
N2 B1 N4 C13 -120.0(4) . . . . ?
N6 B1 N4 N3 -66.4(4) . . . . ?
N2 B1 N4 N3 53.4(4) . . . . ?
C15 C14 N5 N6 -0.2(4) . . . . ?
C15 C14 N5 Eu1 -169.1(3) . . . . ?
C15 C16 N6 N5 -0.3(5) . . . . ?
C15 C16 N6 B1 177.1(4) . . . . ?
C14 N5 N6 C16 0.3(4) . . . . ?
Eu1 N5 N6 C16 170.2(2) . . . . ?
C14 N5 N6 B1 -177.2(3) . . . . ?
Eu1 N5 N6 B1 -7.3(5) . . . . ?
N2 B1 N6 C16 126.4(4) . . . . ?
N4 B1 N6 C16 -113.8(4) . . . . ?
N2 B1 N6 N5 -56.6(5) . . . . ?
N4 B1 N6 N5 63.2(4) . . . . ?
C3 C2 O1 Eu1 1.5(6) . . . . ?
C1 C2 O1 Eu1 179.7(2) . . . . ?

_refine_diff_density_max         1.890
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.149



####################################################################### 
# 
# 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_LM90616a_0m
_database_code_depnum_ccdc_archive 'CCDC 1979783'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C52 H56 B4 Dy2 N24 O4), 3(C7 H8)'
_chemical_formula_sum            'C125 H136 B8 Dy4 N48 O8'
_chemical_formula_weight         3175.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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                   7.8020(2)
_cell_length_b                   29.0926(8)
_cell_length_c                   30.3533(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.2817(11)
_cell_angle_gamma                90
_cell_volume                     6860.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      4.6460
_cell_measurement_theta_max      79.6483

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             3180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    12.046
_shelx_estimated_absorpt_T_min   0.065
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3870
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63883
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         79.937
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             14468
_reflns_number_gt                12960
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A toluene is disordered around an inversion center and a second toluene 
is disordered in a general position. All three toluene moieties were 
restrained to have similar geometries, and Uij components of ADPs were 
restrained to be similar for atoms closer to each other than 1.7 Angstrom. 
The occupancy rate for the second toluene molecule refined to 0.521(5) to
0.479(5). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+5.5872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14468
_refine_ls_number_parameters     960
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.007
_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
Dy1 Dy 0.31427(2) 0.52486(2) 0.25786(2) 0.01485(5) Uani 1 1 d . . . . .
Dy2 Dy 0.07938(2) 0.25114(2) 0.52406(2) 0.01425(5) Uani 1 1 d . . . . .
O1 O 0.4626(3) 0.49261(7) 0.31804(6) 0.0187(4) Uani 1 1 d . . . . .
O2 O 0.1384(3) 0.52745(7) 0.31321(6) 0.0216(4) Uani 1 1 d . . . . .
O3 O 0.2951(3) 0.30230(7) 0.52026(6) 0.0210(4) Uani 1 1 d . . . . .
O4 O -0.0400(3) 0.31530(7) 0.49058(6) 0.0195(4) Uani 1 1 d . . . . .
N1 N 0.4733(3) 0.63352(8) 0.28127(8) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.4739(3) 0.59012(8) 0.29775(8) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.4598(3) 0.61741(8) 0.19982(8) 0.0207(5) Uani 1 1 d . . . . .
N4 N 0.4701(3) 0.57073(8) 0.20214(8) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.1888(3) 0.63638(8) 0.23496(8) 0.0201(5) Uani 1 1 d . . . . .
N6 N 0.1285(3) 0.59421(8) 0.24484(8) 0.0202(5) Uani 1 1 d . . . . .
N7 N 0.1811(3) 0.46824(9) 0.16131(8) 0.0213(5) Uani 1 1 d . . . . .
N8 N 0.1630(3) 0.50892(8) 0.18285(8) 0.0221(5) Uani 1 1 d . . . . .
N9 N 0.1973(3) 0.41390(8) 0.22574(8) 0.0231(5) Uani 1 1 d . . . . .
N10 N 0.1755(3) 0.44558(8) 0.25802(8) 0.0208(5) Uani 1 1 d . . . . .
N11 N 0.4690(3) 0.43988(9) 0.19514(8) 0.0255(6) Uani 1 1 d . . . . .
N12 N 0.5172(3) 0.47090(8) 0.22738(8) 0.0211(5) Uani 1 1 d . . . . .
N13 N -0.0514(3) 0.19393(8) 0.61591(7) 0.0174(5) Uani 1 1 d . . . . .
N14 N -0.0806(3) 0.19570(8) 0.57087(8) 0.0202(5) Uani 1 1 d . . . . .
N15 N 0.2380(3) 0.23084(8) 0.63247(7) 0.0174(5) Uani 1 1 d . . . . .
N16 N 0.2863(3) 0.24175(8) 0.59187(8) 0.0171(5) Uani 1 1 d . . . . .
N17 N -0.0287(3) 0.27929(8) 0.62828(7) 0.0173(5) Uani 1 1 d . . . . .
N18 N -0.0355(3) 0.29565(8) 0.58592(7) 0.0178(5) Uani 1 1 d . . . . .
N19 N 0.1242(4) 0.20534(9) 0.41979(8) 0.0253(6) Uani 1 1 d . . . . .
N20 N 0.1676(4) 0.24302(9) 0.44524(8) 0.0232(5) Uani 1 1 d . . . . .
N21 N 0.1455(3) 0.14565(8) 0.47914(8) 0.0223(5) Uani 1 1 d . . . . .
N22 N 0.1971(3) 0.17258(8) 0.51480(8) 0.0195(5) Uani 1 1 d . . . . .
N23 N -0.1440(3) 0.17936(9) 0.45089(8) 0.0228(5) Uani 1 1 d . . . . .
N24 N -0.1645(3) 0.21730(8) 0.47656(8) 0.0197(5) Uani 1 1 d . . . . .
B1 B 0.3822(5) 0.64621(11) 0.23569(11) 0.0215(7) Uani 1 1 d . . . . .
H1B H 0.400094 0.679615 0.229823 0.026 Uiso 1 1 calc R U . . .
B2 B 0.2787(5) 0.42693(12) 0.18331(12) 0.0240(7) Uani 1 1 d . . . . .
H2B H 0.271416 0.400225 0.162480 0.029 Uiso 1 1 calc R U . . .
B3 B 0.0484(4) 0.23220(11) 0.64215(10) 0.0188(6) Uani 1 1 d . . . . .
H3B H 0.040271 0.227436 0.674519 0.023 Uiso 1 1 calc R U . . .
B4 B 0.0337(5) 0.16398(13) 0.43849(11) 0.0254(7) Uani 1 1 d . . . . .
H4B H 0.019034 0.139346 0.415476 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5653(4) 0.66162(11) 0.31014(10) 0.0257(6) Uani 1 1 d . . . . .
H1 H 0.583568 0.693540 0.305926 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6275(4) 0.63676(11) 0.34621(10) 0.0277(7) Uani 1 1 d . . . . .
H2 H 0.696120 0.647369 0.371660 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5677(4) 0.59235(11) 0.33733(10) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.590002 0.566907 0.356622 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5246(4) 0.63232(11) 0.16294(10) 0.0268(7) Uani 1 1 d . . . . .
H4 H 0.531417 0.663501 0.153977 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5797(5) 0.59489(12) 0.14022(10) 0.0294(7) Uani 1 1 d . . . . .
H5 H 0.631568 0.594778 0.113094 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5424(4) 0.55744(11) 0.16592(10) 0.0263(7) Uani 1 1 d . . . . .
H6 H 0.565107 0.526376 0.158751 0.032 Uiso 1 1 calc R U . . .
C7 C 0.0554(4) 0.66596(11) 0.22890(10) 0.0266(7) Uani 1 1 d . . . . .
H7 H 0.064210 0.697596 0.221703 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0950(4) 0.64321(11) 0.23474(10) 0.0268(7) Uani 1 1 d . . . . .
H8 H -0.208698 0.655250 0.232333 0.032 Uiso 1 1 calc R U . . .
C9 C -0.0426(4) 0.59843(11) 0.24502(10) 0.0244(6) Uani 1 1 d . . . . .
H9 H -0.117897 0.574121 0.251313 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1098(5) 0.47157(12) 0.11923(10) 0.0308(7) Uani 1 1 d . . . . .
H10 H 0.106167 0.447874 0.097627 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0436(5) 0.51478(13) 0.11294(11) 0.0354(8) Uani 1 1 d . . . . .
H11 H -0.014303 0.527042 0.086640 0.042 Uiso 1 1 calc R U . . .
C12 C 0.0794(5) 0.53694(11) 0.15329(10) 0.0287(7) Uani 1 1 d . . . . .
H12 H 0.048599 0.567798 0.159088 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1402(5) 0.37247(11) 0.23794(12) 0.0338(8) Uani 1 1 d . . . . .
H13 H 0.142657 0.344968 0.221129 0.041 Uiso 1 1 calc R U . . .
C14 C 0.0778(5) 0.37652(12) 0.27864(12) 0.0393(9) Uani 1 1 d . . . . .
H14 H 0.029814 0.353086 0.295509 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1010(4) 0.42271(11) 0.28960(11) 0.0290(7) Uani 1 1 d . . . . .
H15 H 0.068196 0.436293 0.316020 0.035 Uiso 1 1 calc R U . . .
C16 C 0.6091(5) 0.42133(14) 0.17986(13) 0.0434(10) Uani 1 1 d . . . . .
H16 H 0.608842 0.398585 0.157401 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7526(5) 0.44049(14) 0.20189(13) 0.0419(9) Uani 1 1 d . . . . .
H17 H 0.869556 0.434223 0.197752 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6902(5) 0.47091(11) 0.23140(11) 0.0282(7) Uani 1 1 d . . . . .
H18 H 0.759835 0.489321 0.251766 0.034 Uiso 1 1 calc R U . . .
C19 C -0.1118(4) 0.15412(10) 0.63103(10) 0.0235(6) Uani 1 1 d . . . . .
H19 H -0.106352 0.144868 0.661142 0.028 Uiso 1 1 calc R U . . .
C20 C -0.1829(4) 0.12910(10) 0.59537(11) 0.0259(7) Uani 1 1 d . . . . .
H20 H -0.235143 0.099615 0.595726 0.031 Uiso 1 1 calc R U . . .
C21 C -0.1614(4) 0.15647(10) 0.55880(10) 0.0248(6) Uani 1 1 d . . . . .
H21 H -0.198995 0.148413 0.529144 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3795(4) 0.22182(10) 0.66037(9) 0.0210(6) Uani 1 1 d . . . . .
H22 H 0.379424 0.213182 0.690553 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5234(4) 0.22722(10) 0.63784(10) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.640479 0.223213 0.648806 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4582(4) 0.23991(10) 0.59518(10) 0.0208(6) Uani 1 1 d . . . . .
H24 H 0.526844 0.246375 0.571658 0.025 Uiso 1 1 calc R U . . .
C25 C -0.0969(4) 0.31047(10) 0.65464(10) 0.0226(6) Uani 1 1 d . . . . .
H25 H -0.107712 0.306955 0.685381 0.027 Uiso 1 1 calc R U . . .
C26 C -0.1482(4) 0.34831(10) 0.62934(10) 0.0261(7) Uani 1 1 d . . . . .
H26 H -0.200008 0.375700 0.638831 0.031 Uiso 1 1 calc R U . . .
C27 C -0.1076(4) 0.33756(10) 0.58705(10) 0.0206(6) Uani 1 1 d . . . . .
H27 H -0.127994 0.357220 0.562130 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1682(5) 0.21234(13) 0.37845(10) 0.0332(8) Uani 1 1 d . . . . .
H28 H 0.151601 0.191088 0.354683 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2404(6) 0.25482(14) 0.37622(11) 0.0391(9) Uani 1 1 d . . . . .
H29 H 0.282549 0.269015 0.351182 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2388(5) 0.27286(12) 0.41864(10) 0.0301(7) Uani 1 1 d . . . . .
H30 H 0.282137 0.302272 0.427521 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2061(5) 0.10273(11) 0.48608(12) 0.0297(7) Uani 1 1 d . . . . .
H31 H 0.187802 0.077769 0.466016 0.036 Uiso 1 1 calc R U . . .
C32 C 0.2986(5) 0.10071(11) 0.52674(11) 0.0317(8) Uani 1 1 d . . . . .
H32 H 0.356171 0.074862 0.540290 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2893(4) 0.14504(10) 0.54370(10) 0.0257(7) Uani 1 1 d . . . . .
H33 H 0.340826 0.154528 0.571802 0.031 Uiso 1 1 calc R U . . .
C34 C -0.2995(4) 0.16162(12) 0.43719(11) 0.0298(7) Uani 1 1 d . . . . .
H34 H -0.319040 0.135155 0.419094 0.036 Uiso 1 1 calc R U . . .
C35 C -0.4253(5) 0.18803(12) 0.45365(11) 0.0322(7) Uani 1 1 d . . . . .
H35 H -0.546404 0.183792 0.449451 0.039 Uiso 1 1 calc R U . . .
C36 C -0.3346(4) 0.22254(11) 0.47794(10) 0.0256(6) Uani 1 1 d . . . . .
H36 H -0.386504 0.246468 0.493346 0.031 Uiso 1 1 calc R U . . .
C37 C 0.5814(4) 0.45807(12) 0.38346(10) 0.0281(7) Uani 1 1 d . . . . .
H37A H 0.658232 0.444710 0.363099 0.042 Uiso 1 1 calc R U . . .
H37B H 0.536311 0.433609 0.401357 0.042 Uiso 1 1 calc R U . . .
H37C H 0.645459 0.480248 0.402908 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4338(4) 0.48215(9) 0.35729(9) 0.0190(6) Uani 1 1 d . . . . .
C39 C 0.2820(4) 0.49299(9) 0.37720(9) 0.0192(6) Uani 1 1 d . . . . .
C40 C 0.1432(4) 0.51602(9) 0.35348(9) 0.0203(6) Uani 1 1 d . . . . .
C41 C -0.0168(5) 0.52776(11) 0.37520(11) 0.0288(7) Uani 1 1 d . . . . .
H41A H -0.117964 0.523517 0.353943 0.043 Uiso 1 1 calc R U . . .
H41B H -0.010973 0.559839 0.385073 0.043 Uiso 1 1 calc R U . . .
H41C H -0.025809 0.507579 0.400734 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2338(4) 0.43413(9) 0.43571(9) 0.0191(6) Uani 1 1 d . . . . .
H42 H 0.221932 0.411492 0.413079 0.023 Uiso 1 1 calc R U . . .
C43 C 0.2676(4) 0.47972(9) 0.42425(9) 0.0200(6) Uani 1 1 d . . . . .
C44 C 0.2841(5) 0.51237(10) 0.45785(10) 0.0263(7) Uani 1 1 d . . . . .
H44 H 0.307290 0.543481 0.450971 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2669(5) 0.49995(11) 0.50112(10) 0.0320(8) Uani 1 1 d . . . . .
H45 H 0.278116 0.522614 0.523725 0.038 Uiso 1 1 calc R U . . .
C46 C 0.2337(5) 0.45482(11) 0.51188(10) 0.0276(7) Uani 1 1 d . . . . .
H46 H 0.221898 0.446753 0.541782 0.033 Uiso 1 1 calc R U . . .
C47 C 0.2172(4) 0.42106(10) 0.47911(9) 0.0194(6) Uani 1 1 d . . . . .
C48 C 0.4913(4) 0.36324(11) 0.52216(11) 0.0291(7) Uani 1 1 d . . . . .
H48A H 0.576413 0.340698 0.514144 0.044 Uiso 1 1 calc R U . . .
H48B H 0.508697 0.369491 0.553987 0.044 Uiso 1 1 calc R U . . .
H48C H 0.504824 0.391796 0.505711 0.044 Uiso 1 1 calc R U . . .
C49 C 0.3129(4) 0.34440(10) 0.51087(9) 0.0199(6) Uani 1 1 d . . . . .
C50 C 0.1797(4) 0.37210(10) 0.49030(9) 0.0193(6) Uani 1 1 d . . . . .
C51 C 0.0105(4) 0.35476(10) 0.47994(9) 0.0201(6) Uani 1 1 d . . . . .
C52 C -0.1235(4) 0.38433(11) 0.45452(12) 0.0321(8) Uani 1 1 d . . . . .
H52A H -0.113441 0.381045 0.422725 0.048 Uiso 1 1 calc R U . . .
H52B H -0.105478 0.416561 0.463123 0.048 Uiso 1 1 calc R U . . .
H52C H -0.238505 0.374580 0.461199 0.048 Uiso 1 1 calc R U . . .
C53 C 0.3753(6) -0.01591(18) 0.5021(2) 0.0375(18) Uani 0.5 1 d DG U P A -1
C54 C 0.4649(8) -0.01419(19) 0.54380(17) 0.0386(18) Uani 0.5 1 d DG U P A -1
H54 H 0.417768 -0.028026 0.568330 0.046 Uiso 0.5 1 calc R U P A -1
C55 C 0.6236(8) 0.0078(2) 0.54962(19) 0.047(2) Uani 0.5 1 d DG U P A -1
H55 H 0.684858 0.008976 0.578132 0.056 Uiso 0.5 1 calc R U P A -1
C56 C 0.6926(6) 0.02805(19) 0.5137(3) 0.051(2) Uani 0.5 1 d DG U P A -1
H56 H 0.801036 0.043068 0.517704 0.061 Uiso 0.5 1 calc R U P A -1
C57 C 0.6030(8) 0.02632(18) 0.4720(2) 0.050(2) Uani 0.5 1 d DG U P A -1
H57 H 0.650126 0.040157 0.447474 0.060 Uiso 0.5 1 calc R U P A -1
C58 C 0.4443(8) 0.00434(19) 0.46618(16) 0.0409(19) Uani 0.5 1 d DG U P A -1
H58 H 0.383035 0.003156 0.437671 0.049 Uiso 0.5 1 calc R U P A -1
C59 C 0.2022(11) -0.0390(3) 0.4969(3) 0.046(2) Uani 0.5 1 d D U P A -1
H59A H 0.175961 -0.048574 0.466033 0.069 Uiso 0.5 1 calc R U P A -1
H59B H 0.113845 -0.017510 0.505067 0.069 Uiso 0.5 1 calc R U P A -1
H59C H 0.203954 -0.066085 0.516160 0.069 Uiso 0.5 1 calc R U P A -1
C60 C -0.3129(12) 0.3006(3) 0.3415(3) 0.0445(15) Uani 0.521(5) 1 d D U P B 2
C61 C -0.2669(12) 0.2774(3) 0.3056(3) 0.0487(17) Uani 0.521(5) 1 d D U P B 2
H61 H -0.207554 0.248977 0.310014 0.058 Uiso 0.521(5) 1 calc R U P B 2
C62 C -0.3036(15) 0.2936(4) 0.2630(3) 0.057(2) Uani 0.521(5) 1 d D U P B 2
H62 H -0.276175 0.275704 0.238439 0.069 Uiso 0.521(5) 1 calc R U P B 2
C63 C -0.3799(11) 0.3356(3) 0.2567(3) 0.0535(19) Uani 0.521(5) 1 d D U P B 2
H63 H -0.401619 0.347621 0.227636 0.064 Uiso 0.521(5) 1 calc R U P B 2
C64 C -0.4253(13) 0.3605(3) 0.2923(3) 0.0568(19) Uani 0.521(5) 1 d D U P B 2
H64 H -0.478336 0.389767 0.288051 0.068 Uiso 0.521(5) 1 calc R U P B 2
C65 C -0.3923(14) 0.3423(3) 0.3347(3) 0.0558(17) Uani 0.521(5) 1 d D U P B 2
H65 H -0.425597 0.359076 0.359305 0.067 Uiso 0.521(5) 1 calc R U P B 2
C66 C -0.2706(15) 0.2809(3) 0.3867(3) 0.056(2) Uani 0.521(5) 1 d D U P B 2
H66A H -0.285697 0.247433 0.385586 0.083 Uiso 0.521(5) 1 calc R U P B 2
H66B H -0.347491 0.294093 0.407137 0.083 Uiso 0.521(5) 1 calc R U P B 2
H66C H -0.150982 0.288145 0.397036 0.083 Uiso 0.521(5) 1 calc R U P B 2
C60B C -0.3049(11) 0.3053(3) 0.2934(3) 0.0404(15) Uani 0.479(5) 1 d D U P B 3
C61B C -0.4400(13) 0.3352(4) 0.2969(3) 0.0563(18) Uani 0.479(5) 1 d D U P B 3
H61B H -0.495591 0.348273 0.270730 0.068 Uiso 0.479(5) 1 calc R U P B 3
C62B C -0.4973(15) 0.3468(4) 0.3369(3) 0.062(2) Uani 0.479(5) 1 d D U P B 3
H62B H -0.589583 0.367976 0.337909 0.075 Uiso 0.479(5) 1 calc R U P B 3
C63B C -0.4227(13) 0.3282(3) 0.3751(3) 0.061(2) Uani 0.479(5) 1 d D U P B 3
H63B H -0.463096 0.336101 0.402662 0.073 Uiso 0.479(5) 1 calc R U P B 3
C64B C -0.2881(15) 0.2977(4) 0.3734(4) 0.056(2) Uani 0.479(5) 1 d D U P B 3
H64B H -0.235042 0.284381 0.399805 0.068 Uiso 0.479(5) 1 calc R U P B 3
C65B C -0.2306(14) 0.2866(3) 0.3323(3) 0.0452(18) Uani 0.479(5) 1 d D U P B 3
H65B H -0.137744 0.265643 0.331290 0.054 Uiso 0.479(5) 1 calc R U P B 3
C66B C -0.2437(15) 0.2936(4) 0.2492(3) 0.047(2) Uani 0.479(5) 1 d D U P B 3
H66D H -0.300185 0.265297 0.237872 0.071 Uiso 0.479(5) 1 calc R U P B 3
H66E H -0.118745 0.288996 0.252518 0.071 Uiso 0.479(5) 1 calc R U P B 3
H66F H -0.272346 0.318762 0.228384 0.071 Uiso 0.479(5) 1 calc R U P B 3


_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
Dy1 O2 2.266(2) . ?
Dy1 O1 2.2730(19) . ?
Dy1 N12 2.469(3) . ?
Dy1 N6 2.494(2) . ?
Dy1 N8 2.510(2) . ?
Dy1 N2 2.519(2) . ?
Dy1 N10 2.548(2) . ?
Dy1 N4 2.549(2) . ?
Dy2 O3 2.258(2) . ?
Dy2 O4 2.2828(19) . ?
Dy2 N24 2.483(2) . ?
Dy2 N22 2.489(2) . ?
Dy2 N16 2.511(2) . ?
Dy2 N18 2.513(2) . ?
Dy2 N14 2.550(2) . ?
Dy2 N20 2.561(3) . ?
O1 C38 1.270(3) . ?
O2 C40 1.264(3) . ?
O3 C49 1.268(3) . ?
O4 C51 1.265(3) . ?
N1 C1 1.355(4) . ?
N1 N2 1.358(3) . ?
N1 B1 1.541(4) . ?
N2 C3 1.349(4) . ?
N3 C4 1.342(4) . ?
N3 N4 1.362(3) . ?
N3 B1 1.541(4) . ?
N4 C6 1.338(4) . ?
N5 C7 1.350(4) . ?
N5 N6 1.357(3) . ?
N5 B1 1.534(4) . ?
N6 C9 1.341(4) . ?
N7 C10 1.349(4) . ?
N7 N8 1.365(3) . ?
N7 B2 1.542(4) . ?
N8 C12 1.337(4) . ?
N9 C13 1.349(4) . ?
N9 N10 1.367(3) . ?
N9 B2 1.535(4) . ?
N10 C15 1.342(4) . ?
N11 C16 1.339(4) . ?
N11 N12 1.359(3) . ?
N11 B2 1.542(4) . ?
N12 C18 1.344(4) . ?
N13 C19 1.347(4) . ?
N13 N14 1.366(3) . ?
N13 B3 1.538(4) . ?
N14 C21 1.339(4) . ?
N15 C22 1.354(3) . ?
N15 N16 1.359(3) . ?
N15 B3 1.535(4) . ?
N16 C24 1.336(4) . ?
N17 C25 1.351(4) . ?
N17 N18 1.368(3) . ?
N17 B3 1.539(4) . ?
N18 C27 1.345(4) . ?
N19 C28 1.346(4) . ?
N19 N20 1.365(4) . ?
N19 B4 1.530(5) . ?
N20 C30 1.340(4) . ?
N21 C31 1.345(4) . ?
N21 N22 1.367(3) . ?
N21 B4 1.539(4) . ?
N22 C33 1.346(4) . ?
N23 C34 1.348(4) . ?
N23 N24 1.369(3) . ?
N23 B4 1.537(4) . ?
N24 C36 1.340(4) . ?
B1 H1B 1.0000 . ?
B2 H2B 1.0000 . ?
B3 H3B 1.0000 . ?
B4 H4B 1.0000 . ?
C1 C2 1.364(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.365(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.374(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.362(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.372(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.510(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.414(4) . ?
C39 C40 1.413(4) . ?
C39 C43 1.494(4) . ?
C40 C41 1.504(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.389(4) . ?
C42 C43 1.402(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C44 C45 1.380(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(4) . ?
C46 H46 0.9500 . ?
C47 C50 1.499(4) . ?
C48 C49 1.506(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.414(4) . ?
C50 C51 1.421(4) . ?
C51 C52 1.510(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 C59 1.504(9) . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.357(10) . ?
C60 C65 1.367(10) . ?
C60 C66 1.498(10) . ?
C61 C62 1.382(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.365(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.374(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.393(10) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C60B C61B 1.379(11) . ?
C60B C65B 1.379(10) . ?
C60B C66B 1.505(10) . ?
C61B C62B 1.373(12) . ?
C61B H61B 0.9500 . ?
C62B C63B 1.360(12) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.379(12) . ?
C63B H63B 0.9500 . ?
C64B C65B 1.401(12) . ?
C64B H64B 0.9500 . ?
C65B H65B 0.9500 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O1 73.52(7) . . ?
O2 Dy1 N12 138.75(8) . . ?
O1 Dy1 N12 75.05(8) . . ?
O2 Dy1 N6 73.02(7) . . ?
O1 Dy1 N6 134.96(7) . . ?
N12 Dy1 N6 146.94(8) . . ?
O2 Dy1 N8 114.37(8) . . ?
O1 Dy1 N8 144.59(7) . . ?
N12 Dy1 N8 78.86(8) . . ?
N6 Dy1 N8 77.75(8) . . ?
O2 Dy1 N2 85.70(8) . . ?
O1 Dy1 N2 74.46(7) . . ?
N12 Dy1 N2 110.70(8) . . ?
N6 Dy1 N2 73.80(8) . . ?
N8 Dy1 N2 138.23(8) . . ?
O2 Dy1 N10 75.07(8) . . ?
O1 Dy1 N10 79.05(7) . . ?
N12 Dy1 N10 73.30(8) . . ?
N6 Dy1 N10 119.44(8) . . ?
N8 Dy1 N10 70.73(8) . . ?
N2 Dy1 N10 150.78(8) . . ?
O2 Dy1 N4 146.39(7) . . ?
O1 Dy1 N4 120.70(8) . . ?
N12 Dy1 N4 73.90(8) . . ?
N6 Dy1 N4 77.12(8) . . ?
N8 Dy1 N4 73.02(8) . . ?
N2 Dy1 N4 71.30(8) . . ?
N10 Dy1 N4 134.73(8) . . ?
O3 Dy2 O4 73.36(7) . . ?
O3 Dy2 N24 140.07(7) . . ?
O4 Dy2 N24 78.83(8) . . ?
O3 Dy2 N22 108.37(8) . . ?
O4 Dy2 N22 147.19(7) . . ?
N24 Dy2 N22 80.87(8) . . ?
O3 Dy2 N16 71.79(7) . . ?
O4 Dy2 N16 131.23(7) . . ?
N24 Dy2 N16 146.46(8) . . ?
N22 Dy2 N16 77.09(8) . . ?
O3 Dy2 N18 90.99(8) . . ?
O4 Dy2 N18 75.66(7) . . ?
N24 Dy2 N18 109.34(8) . . ?
N22 Dy2 N18 135.91(7) . . ?
N16 Dy2 N18 71.96(8) . . ?
O3 Dy2 N14 148.30(7) . . ?
O4 Dy2 N14 124.37(8) . . ?
N24 Dy2 N14 71.60(8) . . ?
N22 Dy2 N14 71.75(8) . . ?
N16 Dy2 N14 77.61(8) . . ?
N18 Dy2 N14 71.52(8) . . ?
O3 Dy2 N20 75.36(8) . . ?
O4 Dy2 N20 78.06(7) . . ?
N24 Dy2 N20 71.24(8) . . ?
N22 Dy2 N20 71.10(8) . . ?
N16 Dy2 N20 123.23(8) . . ?
N18 Dy2 N20 152.96(8) . . ?
N14 Dy2 N20 130.51(8) . . ?
C38 O1 Dy1 137.1(2) . . ?
C40 O2 Dy1 137.9(2) . . ?
C49 O3 Dy2 138.2(2) . . ?
C51 O4 Dy2 137.0(2) . . ?
C1 N1 N2 109.8(2) . . ?
C1 N1 B1 127.5(3) . . ?
N2 N1 B1 122.6(2) . . ?
C3 N2 N1 105.5(2) . . ?
C3 N2 Dy1 131.90(19) . . ?
N1 N2 Dy1 122.61(17) . . ?
C4 N3 N4 109.9(2) . . ?
C4 N3 B1 128.0(3) . . ?
N4 N3 B1 122.1(2) . . ?
C6 N4 N3 105.8(2) . . ?
C6 N4 Dy1 131.0(2) . . ?
N3 N4 Dy1 121.78(18) . . ?
C7 N5 N6 109.1(3) . . ?
C7 N5 B1 128.9(3) . . ?
N6 N5 B1 121.7(2) . . ?
C9 N6 N5 106.5(2) . . ?
C9 N6 Dy1 129.6(2) . . ?
N5 N6 Dy1 123.91(19) . . ?
C10 N7 N8 109.8(3) . . ?
C10 N7 B2 127.6(3) . . ?
N8 N7 B2 122.5(2) . . ?
C12 N8 N7 105.8(2) . . ?
C12 N8 Dy1 131.0(2) . . ?
N7 N8 Dy1 122.27(18) . . ?
C13 N9 N10 109.8(3) . . ?
C13 N9 B2 128.6(3) . . ?
N10 N9 B2 121.6(2) . . ?
C15 N10 N9 105.6(2) . . ?
C15 N10 Dy1 131.5(2) . . ?
N9 N10 Dy1 121.85(19) . . ?
C16 N11 N12 109.7(3) . . ?
C16 N11 B2 128.3(3) . . ?
N12 N11 B2 121.8(2) . . ?
C18 N12 N11 106.0(2) . . ?
C18 N12 Dy1 129.72(19) . . ?
N11 N12 Dy1 123.20(19) . . ?
C19 N13 N14 110.0(2) . . ?
C19 N13 B3 128.5(2) . . ?
N14 N13 B3 121.4(2) . . ?
C21 N14 N13 105.8(2) . . ?
C21 N14 Dy2 128.97(19) . . ?
N13 N14 Dy2 122.43(17) . . ?
C22 N15 N16 109.5(2) . . ?
C22 N15 B3 129.0(2) . . ?
N16 N15 B3 121.4(2) . . ?
C24 N16 N15 106.4(2) . . ?
C24 N16 Dy2 129.13(19) . . ?
N15 N16 Dy2 123.88(18) . . ?
C25 N17 N18 109.9(2) . . ?
C25 N17 B3 126.9(2) . . ?
N18 N17 B3 123.2(2) . . ?
C27 N18 N17 105.8(2) . . ?
C27 N18 Dy2 131.70(18) . . ?
N17 N18 Dy2 122.53(17) . . ?
C28 N19 N20 109.5(3) . . ?
C28 N19 B4 129.1(3) . . ?
N20 N19 B4 121.3(2) . . ?
C30 N20 N19 105.9(3) . . ?
C30 N20 Dy2 131.7(2) . . ?
N19 N20 Dy2 121.92(19) . . ?
C31 N21 N22 109.6(2) . . ?
C31 N21 B4 127.8(3) . . ?
N22 N21 B4 122.7(2) . . ?
C33 N22 N21 106.0(2) . . ?
C33 N22 Dy2 130.82(19) . . ?
N21 N22 Dy2 122.08(17) . . ?
C34 N23 N24 109.6(3) . . ?
C34 N23 B4 128.3(3) . . ?
N24 N23 B4 122.0(2) . . ?
C36 N24 N23 106.1(2) . . ?
C36 N24 Dy2 130.16(19) . . ?
N23 N24 Dy2 121.79(18) . . ?
N5 B1 N1 109.9(2) . . ?
N5 B1 N3 109.8(2) . . ?
N1 B1 N3 109.0(2) . . ?
N5 B1 H1B 109.4 . . ?
N1 B1 H1B 109.4 . . ?
N3 B1 H1B 109.4 . . ?
N9 B2 N11 109.2(2) . . ?
N9 B2 N7 109.3(3) . . ?
N11 B2 N7 109.7(3) . . ?
N9 B2 H2B 109.6 . . ?
N11 B2 H2B 109.6 . . ?
N7 B2 H2B 109.6 . . ?
N15 B3 N13 109.5(2) . . ?
N15 B3 N17 109.3(2) . . ?
N13 B3 N17 109.6(2) . . ?
N15 B3 H3B 109.5 . . ?
N13 B3 H3B 109.5 . . ?
N17 B3 H3B 109.5 . . ?
N19 B4 N23 108.6(3) . . ?
N19 B4 N21 108.9(3) . . ?
N23 B4 N21 111.2(3) . . ?
N19 B4 H4B 109.4 . . ?
N23 B4 H4B 109.4 . . ?
N21 B4 H4B 109.4 . . ?
N1 C1 C2 109.1(3) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 104.4(3) . . ?
C1 C2 H2 127.8 . . ?
C3 C2 H2 127.8 . . ?
N2 C3 C2 111.2(3) . . ?
N2 C3 H3 124.4 . . ?
C2 C3 H3 124.4 . . ?
N3 C4 C5 108.7(3) . . ?
N3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
C4 C5 C6 104.3(3) . . ?
C4 C5 H5 127.8 . . ?
C6 C5 H5 127.8 . . ?
N4 C6 C5 111.2(3) . . ?
N4 C6 H6 124.4 . . ?
C5 C6 H6 124.4 . . ?
N5 C7 C8 109.4(3) . . ?
N5 C7 H7 125.3 . . ?
C8 C7 H7 125.3 . . ?
C7 C8 C9 104.1(3) . . ?
C7 C8 H8 128.0 . . ?
C9 C8 H8 128.0 . . ?
N6 C9 C8 110.9(3) . . ?
N6 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
N7 C10 C11 108.4(3) . . ?
N7 C10 H10 125.8 . . ?
C11 C10 H10 125.8 . . ?
C10 C11 C12 105.2(3) . . ?
C10 C11 H11 127.4 . . ?
C12 C11 H11 127.4 . . ?
N8 C12 C11 110.8(3) . . ?
N8 C12 H12 124.6 . . ?
C11 C12 H12 124.6 . . ?
N9 C13 C14 108.9(3) . . ?
N9 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
C13 C14 C15 104.4(3) . . ?
C13 C14 H14 127.8 . . ?
C15 C14 H14 127.8 . . ?
N10 C15 C14 111.3(3) . . ?
N10 C15 H15 124.4 . . ?
C14 C15 H15 124.4 . . ?
N11 C16 C17 108.9(3) . . ?
N11 C16 H16 125.6 . . ?
C17 C16 H16 125.6 . . ?
C16 C17 C18 104.9(3) . . ?
C16 C17 H17 127.6 . . ?
C18 C17 H17 127.6 . . ?
N12 C18 C17 110.6(3) . . ?
N12 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
N13 C19 C20 108.4(3) . . ?
N13 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
C19 C20 C21 104.8(3) . . ?
C19 C20 H20 127.6 . . ?
C21 C20 H20 127.6 . . ?
N14 C21 C20 111.0(3) . . ?
N14 C21 H21 124.5 . . ?
C20 C21 H21 124.5 . . ?
N15 C22 C23 108.8(3) . . ?
N15 C22 H22 125.6 . . ?
C23 C22 H22 125.6 . . ?
C22 C23 C24 104.3(3) . . ?
C22 C23 H23 127.9 . . ?
C24 C23 H23 127.9 . . ?
N16 C24 C23 111.0(3) . . ?
N16 C24 H24 124.5 . . ?
C23 C24 H24 124.5 . . ?
N17 C25 C26 108.4(3) . . ?
N17 C25 H25 125.8 . . ?
C26 C25 H25 125.8 . . ?
C25 C26 C27 104.8(3) . . ?
C25 C26 H26 127.6 . . ?
C27 C26 H26 127.6 . . ?
N18 C27 C26 111.1(3) . . ?
N18 C27 H27 124.4 . . ?
C26 C27 H27 124.4 . . ?
N19 C28 C29 109.0(3) . . ?
N19 C28 H28 125.5 . . ?
C29 C28 H28 125.5 . . ?
C28 C29 C30 104.9(3) . . ?
C28 C29 H29 127.5 . . ?
C30 C29 H29 127.5 . . ?
N20 C30 C29 110.6(3) . . ?
N20 C30 H30 124.7 . . ?
C29 C30 H30 124.7 . . ?
N21 C31 C32 109.2(3) . . ?
N21 C31 H31 125.4 . . ?
C32 C31 H31 125.4 . . ?
C31 C32 C33 104.6(3) . . ?
C31 C32 H32 127.7 . . ?
C33 C32 H32 127.7 . . ?
N22 C33 C32 110.7(3) . . ?
N22 C33 H33 124.7 . . ?
C32 C33 H33 124.7 . . ?
N23 C34 C35 109.0(3) . . ?
N23 C34 H34 125.5 . . ?
C35 C34 H34 125.5 . . ?
C34 C35 C36 104.4(3) . . ?
C34 C35 H35 127.8 . . ?
C36 C35 H35 127.8 . . ?
N24 C36 C35 110.9(3) . . ?
N24 C36 H36 124.6 . . ?
C35 C36 H36 124.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 125.1(3) . . ?
O1 C38 C37 114.4(3) . . ?
C39 C38 C37 120.5(2) . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 C43 119.2(3) . . ?
C38 C39 C43 119.4(3) . . ?
O2 C40 C39 124.8(3) . . ?
O2 C40 C41 114.4(3) . . ?
C39 C40 C41 120.8(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 122.0(3) . . ?
C47 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 C39 121.0(3) . . ?
C42 C43 C39 120.9(2) . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 120.4(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 118.2(3) . . ?
C42 C47 C50 120.8(2) . . ?
C46 C47 C50 120.9(3) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 C49 C50 124.0(3) . . ?
O3 C49 C48 114.7(3) . . ?
C50 C49 C48 121.3(3) . . ?
C49 C50 C51 121.7(3) . . ?
C49 C50 C47 119.4(3) . . ?
C51 C50 C47 119.0(3) . . ?
O4 C51 C50 124.8(3) . . ?
O4 C51 C52 115.5(3) . . ?
C50 C51 C52 119.7(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C59 118.9(5) . . ?
C58 C53 C59 121.1(5) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 118.1(7) . . ?
C61 C60 C66 119.4(8) . . ?
C65 C60 C66 122.5(8) . . ?
C60 C61 C62 122.2(9) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C63 C62 C61 119.2(9) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.2(8) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C65 119.0(8) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
C60 C65 C64 121.3(9) . . ?
C60 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61B C60B C65B 116.5(8) . . ?
C61B C60B C66B 121.3(8) . . ?
C65B C60B C66B 122.2(9) . . ?
C62B C61B C60B 122.5(10) . . ?
C62B C61B H61B 118.7 . . ?
C60B C61B H61B 118.7 . . ?
C63B C62B C61B 120.4(10) . . ?
C63B C62B H62B 119.8 . . ?
C61B C62B H62B 119.8 . . ?
C62B C63B C64B 119.5(9) . . ?
C62B C63B H63B 120.2 . . ?
C64B C63B H63B 120.2 . . ?
C63B C64B C65B 119.2(10) . . ?
C63B C64B H64B 120.4 . . ?
C65B C64B H64B 120.4 . . ?
C60B C65B C64B 121.9(10) . . ?
C60B C65B H65B 119.1 . . ?
C64B C65B H65B 119.1 . . ?
C60B C66B H66D 109.5 . . ?
C60B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C60B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.2(3) . . . . ?
B1 N1 N2 C3 178.9(3) . . . . ?
C1 N1 N2 Dy1 178.3(2) . . . . ?
B1 N1 N2 Dy1 -3.1(4) . . . . ?
C4 N3 N4 C6 -0.1(3) . . . . ?
B1 N3 N4 C6 179.7(3) . . . . ?
C4 N3 N4 Dy1 -168.3(2) . . . . ?
B1 N3 N4 Dy1 11.4(3) . . . . ?
C7 N5 N6 C9 -0.4(3) . . . . ?
B1 N5 N6 C9 174.6(2) . . . . ?
C7 N5 N6 Dy1 178.52(18) . . . . ?
B1 N5 N6 Dy1 -6.5(3) . . . . ?
C10 N7 N8 C12 0.2(4) . . . . ?
B2 N7 N8 C12 177.2(3) . . . . ?
C10 N7 N8 Dy1 -170.0(2) . . . . ?
B2 N7 N8 Dy1 7.1(4) . . . . ?
C13 N9 N10 C15 -1.2(3) . . . . ?
B2 N9 N10 C15 179.6(3) . . . . ?
C13 N9 N10 Dy1 168.0(2) . . . . ?
B2 N9 N10 Dy1 -11.2(3) . . . . ?
C16 N11 N12 C18 0.1(4) . . . . ?
B2 N11 N12 C18 174.9(3) . . . . ?
C16 N11 N12 Dy1 169.0(3) . . . . ?
B2 N11 N12 Dy1 -16.2(4) . . . . ?
C19 N13 N14 C21 0.6(3) . . . . ?
B3 N13 N14 C21 176.8(3) . . . . ?
C19 N13 N14 Dy2 -162.1(2) . . . . ?
B3 N13 N14 Dy2 14.1(3) . . . . ?
C22 N15 N16 C24 -0.7(3) . . . . ?
B3 N15 N16 C24 176.3(2) . . . . ?
C22 N15 N16 Dy2 171.22(17) . . . . ?
B3 N15 N16 Dy2 -11.7(3) . . . . ?
C25 N17 N18 C27 0.6(3) . . . . ?
B3 N17 N18 C27 -178.9(3) . . . . ?
C25 N17 N18 Dy2 179.06(19) . . . . ?
B3 N17 N18 Dy2 -0.4(4) . . . . ?
C28 N19 N20 C30 -0.1(4) . . . . ?
B4 N19 N20 C30 -178.1(3) . . . . ?
C28 N19 N20 Dy2 172.7(2) . . . . ?
B4 N19 N20 Dy2 -5.4(4) . . . . ?
C31 N21 N22 C33 -0.5(3) . . . . ?
B4 N21 N22 C33 179.1(3) . . . . ?
C31 N21 N22 Dy2 -169.6(2) . . . . ?
B4 N21 N22 Dy2 10.0(4) . . . . ?
C34 N23 N24 C36 -0.5(3) . . . . ?
B4 N23 N24 C36 175.4(3) . . . . ?
C34 N23 N24 Dy2 165.1(2) . . . . ?
B4 N23 N24 Dy2 -18.9(4) . . . . ?
C7 N5 B1 N1 118.4(3) . . . . ?
N6 N5 B1 N1 -55.5(3) . . . . ?
C7 N5 B1 N3 -121.8(3) . . . . ?
N6 N5 B1 N3 64.3(3) . . . . ?
C1 N1 B1 N5 -120.3(3) . . . . ?
N2 N1 B1 N5 61.2(4) . . . . ?
C1 N1 B1 N3 119.3(3) . . . . ?
N2 N1 B1 N3 -59.1(4) . . . . ?
C4 N3 B1 N5 112.7(3) . . . . ?
N4 N3 B1 N5 -67.0(3) . . . . ?
C4 N3 B1 N1 -126.9(3) . . . . ?
N4 N3 B1 N1 53.3(4) . . . . ?
C13 N9 B2 N11 -112.7(3) . . . . ?
N10 N9 B2 N11 66.3(3) . . . . ?
C13 N9 B2 N7 127.3(3) . . . . ?
N10 N9 B2 N7 -53.7(3) . . . . ?
C16 N11 B2 N9 122.8(4) . . . . ?
N12 N11 B2 N9 -51.0(4) . . . . ?
C16 N11 B2 N7 -117.5(4) . . . . ?
N12 N11 B2 N7 68.7(4) . . . . ?
C10 N7 B2 N9 -126.5(3) . . . . ?
N8 N7 B2 N9 57.0(4) . . . . ?
C10 N7 B2 N11 113.8(3) . . . . ?
N8 N7 B2 N11 -62.7(4) . . . . ?
C22 N15 B3 N13 -115.8(3) . . . . ?
N16 N15 B3 N13 67.8(3) . . . . ?
C22 N15 B3 N17 124.1(3) . . . . ?
N16 N15 B3 N17 -52.3(3) . . . . ?
C19 N13 B3 N15 106.5(3) . . . . ?
N14 N13 B3 N15 -68.9(3) . . . . ?
C19 N13 B3 N17 -133.7(3) . . . . ?
N14 N13 B3 N17 50.9(3) . . . . ?
C25 N17 B3 N15 -119.5(3) . . . . ?
N18 N17 B3 N15 59.8(3) . . . . ?
C25 N17 B3 N13 120.5(3) . . . . ?
N18 N17 B3 N13 -60.1(3) . . . . ?
C28 N19 B4 N23 -113.7(3) . . . . ?
N20 N19 B4 N23 63.9(3) . . . . ?
C28 N19 B4 N21 125.0(3) . . . . ?
N20 N19 B4 N21 -57.4(4) . . . . ?
C34 N23 B4 N19 124.5(3) . . . . ?
N24 N23 B4 N19 -50.6(4) . . . . ?
C34 N23 B4 N21 -115.7(3) . . . . ?
N24 N23 B4 N21 69.2(4) . . . . ?
C31 N21 B4 N19 -124.4(3) . . . . ?
N22 N21 B4 N19 56.1(4) . . . . ?
C31 N21 B4 N23 116.0(3) . . . . ?
N22 N21 B4 N23 -63.5(4) . . . . ?
N2 N1 C1 C2 -0.1(4) . . . . ?
B1 N1 C1 C2 -178.7(3) . . . . ?
N1 C1 C2 C3 0.0(4) . . . . ?
N1 N2 C3 C2 -0.2(4) . . . . ?
Dy1 N2 C3 C2 -178.0(2) . . . . ?
C1 C2 C3 N2 0.1(4) . . . . ?
N4 N3 C4 C5 -0.1(4) . . . . ?
B1 N3 C4 C5 -179.9(3) . . . . ?
N3 C4 C5 C6 0.3(4) . . . . ?
N3 N4 C6 C5 0.3(4) . . . . ?
Dy1 N4 C6 C5 167.0(2) . . . . ?
C4 C5 C6 N4 -0.3(4) . . . . ?
N6 N5 C7 C8 -0.1(3) . . . . ?
B1 N5 C7 C8 -174.6(3) . . . . ?
N5 C7 C8 C9 0.5(3) . . . . ?
N5 N6 C9 C8 0.7(3) . . . . ?
Dy1 N6 C9 C8 -178.11(19) . . . . ?
C7 C8 C9 N6 -0.8(3) . . . . ?
N8 N7 C10 C11 -0.2(4) . . . . ?
B2 N7 C10 C11 -177.0(3) . . . . ?
N7 C10 C11 C12 0.1(4) . . . . ?
N7 N8 C12 C11 -0.1(4) . . . . ?
Dy1 N8 C12 C11 168.8(2) . . . . ?
C10 C11 C12 N8 0.0(4) . . . . ?
N10 N9 C13 C14 0.6(4) . . . . ?
B2 N9 C13 C14 179.7(3) . . . . ?
N9 C13 C14 C15 0.2(4) . . . . ?
N9 N10 C15 C14 1.3(4) . . . . ?
Dy1 N10 C15 C14 -166.4(2) . . . . ?
C13 C14 C15 N10 -1.0(4) . . . . ?
N12 N11 C16 C17 -0.5(5) . . . . ?
B2 N11 C16 C17 -174.9(3) . . . . ?
N11 C16 C17 C18 0.8(5) . . . . ?
N11 N12 C18 C17 0.4(4) . . . . ?
Dy1 N12 C18 C17 -167.5(3) . . . . ?
C16 C17 C18 N12 -0.7(5) . . . . ?
N14 N13 C19 C20 -0.2(4) . . . . ?
B3 N13 C19 C20 -176.0(3) . . . . ?
N13 C19 C20 C21 -0.2(4) . . . . ?
N13 N14 C21 C20 -0.7(4) . . . . ?
Dy2 N14 C21 C20 160.4(2) . . . . ?
C19 C20 C21 N14 0.6(4) . . . . ?
N16 N15 C22 C23 0.4(3) . . . . ?
B3 N15 C22 C23 -176.3(3) . . . . ?
N15 C22 C23 C24 0.0(3) . . . . ?
N15 N16 C24 C23 0.8(3) . . . . ?
Dy2 N16 C24 C23 -170.63(19) . . . . ?
C22 C23 C24 N16 -0.5(3) . . . . ?
N18 N17 C25 C26 -0.6(4) . . . . ?
B3 N17 C25 C26 178.9(3) . . . . ?
N17 C25 C26 C27 0.3(4) . . . . ?
N17 N18 C27 C26 -0.4(3) . . . . ?
Dy2 N18 C27 C26 -178.7(2) . . . . ?
C25 C26 C27 N18 0.0(4) . . . . ?
N20 N19 C28 C29 -0.2(4) . . . . ?
B4 N19 C28 C29 177.6(3) . . . . ?
N19 C28 C29 C30 0.5(4) . . . . ?
N19 N20 C30 C29 0.4(4) . . . . ?
Dy2 N20 C30 C29 -171.4(2) . . . . ?
C28 C29 C30 N20 -0.6(4) . . . . ?
N22 N21 C31 C32 0.2(4) . . . . ?
B4 N21 C31 C32 -179.3(3) . . . . ?
N21 C31 C32 C33 0.1(4) . . . . ?
N21 N22 C33 C32 0.5(4) . . . . ?
Dy2 N22 C33 C32 168.4(2) . . . . ?
C31 C32 C33 N22 -0.4(4) . . . . ?
N24 N23 C34 C35 0.3(4) . . . . ?
B4 N23 C34 C35 -175.3(3) . . . . ?
N23 C34 C35 C36 0.0(4) . . . . ?
N23 N24 C36 C35 0.5(4) . . . . ?
Dy2 N24 C36 C35 -163.5(2) . . . . ?
C34 C35 C36 N24 -0.3(4) . . . . ?
Dy1 O1 C38 C39 -6.0(4) . . . . ?
Dy1 O1 C38 C37 176.6(2) . . . . ?
O1 C38 C39 C40 2.0(4) . . . . ?
C37 C38 C39 C40 179.2(3) . . . . ?
O1 C38 C39 C43 -178.2(3) . . . . ?
C37 C38 C39 C43 -1.0(4) . . . . ?
Dy1 O2 C40 C39 -3.4(5) . . . . ?
Dy1 O2 C40 C41 178.2(2) . . . . ?
C38 C39 C40 O2 2.4(5) . . . . ?
C43 C39 C40 O2 -177.4(3) . . . . ?
C38 C39 C40 C41 -179.4(3) . . . . ?
C43 C39 C40 C41 0.8(4) . . . . ?
C47 C42 C43 C44 -0.2(5) . . . . ?
C47 C42 C43 C39 -179.0(3) . . . . ?
C40 C39 C43 C44 -75.6(4) . . . . ?
C38 C39 C43 C44 104.6(4) . . . . ?
C40 C39 C43 C42 103.2(3) . . . . ?
C38 C39 C43 C42 -76.6(4) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C39 C43 C44 C45 178.6(3) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C43 C42 C47 C46 0.5(5) . . . . ?
C43 C42 C47 C50 179.5(3) . . . . ?
C45 C46 C47 C42 -0.5(5) . . . . ?
C45 C46 C47 C50 -179.5(3) . . . . ?
Dy2 O3 C49 C50 -12.6(5) . . . . ?
Dy2 O3 C49 C48 169.1(2) . . . . ?
O3 C49 C50 C51 2.5(4) . . . . ?
C48 C49 C50 C51 -179.3(3) . . . . ?
O3 C49 C50 C47 -177.6(3) . . . . ?
C48 C49 C50 C47 0.6(4) . . . . ?
C42 C47 C50 C49 105.1(3) . . . . ?
C46 C47 C50 C49 -76.0(4) . . . . ?
C42 C47 C50 C51 -75.0(4) . . . . ?
C46 C47 C50 C51 104.0(4) . . . . ?
Dy2 O4 C51 C50 -4.4(5) . . . . ?
Dy2 O4 C51 C52 175.7(2) . . . . ?
C49 C50 C51 O4 5.3(4) . . . . ?
C47 C50 C51 O4 -174.6(3) . . . . ?
C49 C50 C51 C52 -174.8(3) . . . . ?
C47 C50 C51 C52 5.3(4) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C59 C53 C54 C55 -178.7(6) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C59 C53 C58 C57 178.7(6) . . . . ?
C65 C60 C61 C62 -2.5(15) . . . . ?
C66 C60 C61 C62 179.4(10) . . . . ?
C60 C61 C62 C63 3.8(16) . . . . ?
C61 C62 C63 C64 -2.5(16) . . . . ?
C62 C63 C64 C65 0.0(15) . . . . ?
C61 C60 C65 C64 -0.1(15) . . . . ?
C66 C60 C65 C64 177.9(10) . . . . ?
C63 C64 C65 C60 1.3(15) . . . . ?
C65B C60B C61B C62B 1.1(15) . . . . ?
C66B C60B C61B C62B -179.3(10) . . . . ?
C60B C61B C62B C63B -1.1(17) . . . . ?
C61B C62B C63B C64B 0.4(16) . . . . ?
C62B C63B C64B C65B 0.1(16) . . . . ?
C61B C60B C65B C64B -0.5(14) . . . . ?
C66B C60B C65B C64B 179.9(9) . . . . ?
C63B C64B C65B C60B -0.1(16) . . . . ?

_refine_diff_density_max         1.317
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_LM70616b_0m
_database_code_depnum_ccdc_archive 'CCDC 1979781'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 B4 Dy2 N24 O4, 3(C7 H8)'
_chemical_formula_sum            'C73 H80 B4 Dy2 N24 O4'
_chemical_formula_weight         1725.85

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'
Dy Dy -0.1892 4.4098 '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                   33.2419(15)
_cell_length_b                   16.0002(7)
_cell_length_c                   14.8630(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.9174(18)
_cell_angle_gamma                90
_cell_volume                     7904.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9773
_cell_measurement_theta_min      3.0202
_cell_measurement_theta_max      36.2429

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.939
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48533
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         36.400
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             18428
_reflns_number_gt                13921
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A toluene is disordered around an inversion center and a second toluene 
is disordered in a general position. All three toluene moieties were 
restrained to have similar geometries, and Uij components of ADPs were 
restrained to be similar for atoms closer to each other than 1.7 Angstrom. 
The occupancy rate for the second toluene molecule refined to 0.816(4) to
0.184(4). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+11.0828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18428
_refine_ls_number_parameters     583
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.007
_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
C1 C 0.35406(6) 0.62619(11) 0.43083(12) 0.0147(3) Uani 1 1 d . . . . .
H1 H 0.338319 0.675114 0.421740 0.018 Uiso 1 1 calc R U . . .
C2 C 0.39204(6) 0.62341(12) 0.46856(13) 0.0178(4) Uani 1 1 d . . . . .
H2 H 0.407707 0.668840 0.490694 0.021 Uiso 1 1 calc R U . . .
C3 C 0.40248(6) 0.53874(11) 0.46711(12) 0.0162(3) Uani 1 1 d . . . . .
H3 H 0.427355 0.516830 0.488846 0.019 Uiso 1 1 calc R U . . .
C4 C 0.29854(6) 0.48960(13) 0.19281(11) 0.0178(4) Uani 1 1 d . . . . .
H4 H 0.278594 0.530205 0.178522 0.021 Uiso 1 1 calc R U . . .
C5 C 0.31684(7) 0.43759(13) 0.13254(12) 0.0229(4) Uani 1 1 d . . . . .
H5 H 0.312343 0.434722 0.069337 0.027 Uiso 1 1 calc R U . . .
C6 C 0.34349(6) 0.38989(12) 0.18457(12) 0.0179(4) Uani 1 1 d . . . . .
H6 H 0.360620 0.347804 0.161403 0.022 Uiso 1 1 calc R U . . .
C7 C 0.24424(6) 0.46005(12) 0.46081(12) 0.0156(3) Uani 1 1 d . . . . .
H7 H 0.225095 0.502701 0.448097 0.019 Uiso 1 1 calc R U . . .
C8 C 0.23813(6) 0.39213(12) 0.51571(13) 0.0180(4) Uani 1 1 d . . . . .
H8 H 0.214574 0.378214 0.547824 0.022 Uiso 1 1 calc R U . . .
C9 C 0.27435(6) 0.34842(11) 0.51350(11) 0.0140(3) Uani 1 1 d . . . . .
H9 H 0.279688 0.298131 0.545506 0.017 Uiso 1 1 calc R U . . .
C10 C 0.28902(6) 0.14083(12) 0.25054(12) 0.0179(4) Uani 1 1 d . . . . .
H10 H 0.286908 0.088069 0.221527 0.022 Uiso 1 1 calc R U . . .
C11 C 0.25980(6) 0.20178(12) 0.25087(13) 0.0184(4) Uani 1 1 d . . . . .
H11 H 0.233942 0.200046 0.222763 0.022 Uiso 1 1 calc R U . . .
C12 C 0.27659(6) 0.26662(11) 0.30163(12) 0.0153(3) Uani 1 1 d . . . . .
H12 H 0.263430 0.317966 0.313960 0.018 Uiso 1 1 calc R U . . .
C13 C 0.36602(7) 0.05242(13) 0.47593(15) 0.0255(5) Uani 1 1 d . . . . .
H13 H 0.364850 -0.003716 0.455240 0.031 Uiso 1 1 calc R U . . .
C14 C 0.36734(7) 0.07706(14) 0.56446(16) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.367405 0.042568 0.616484 0.036 Uiso 1 1 calc R U . . .
C15 C 0.36858(7) 0.16409(13) 0.56077(13) 0.0246(4) Uani 1 1 d . . . . .
H15 H 0.369530 0.199584 0.611995 0.030 Uiso 1 1 calc R U . . .
C16 C 0.42290(7) 0.14491(14) 0.21727(15) 0.0275(5) Uani 1 1 d . . . . .
H16 H 0.423781 0.090200 0.192556 0.033 Uiso 1 1 calc R U . . .
C17 C 0.44914(7) 0.20883(15) 0.19815(15) 0.0297(5) Uani 1 1 d . . . . .
H17 H 0.471322 0.207738 0.158639 0.036 Uiso 1 1 calc R U . . .
C18 C 0.43574(6) 0.27548(14) 0.24999(13) 0.0224(4) Uani 1 1 d . . . . .
H18 H 0.447977 0.329127 0.251567 0.027 Uiso 1 1 calc R U . . .
C19 C 0.49987(7) 0.35984(17) 0.49247(15) 0.0310(5) Uani 1 1 d . . . . .
H19A H 0.508136 0.305392 0.468888 0.047 Uiso 1 1 calc R U . . .
H19B H 0.514970 0.371835 0.548150 0.047 Uiso 1 1 calc R U . . .
H19C H 0.505361 0.403342 0.447900 0.047 Uiso 1 1 calc R U . . .
C20 C 0.45563(6) 0.35824(11) 0.51158(12) 0.0155(3) Uani 1 1 d . . . . .
C21 C 0.44213(6) 0.36237(11) 0.60063(11) 0.0144(3) Uani 1 1 d . . . . .
C22 C 0.40074(6) 0.36164(11) 0.62109(11) 0.0142(3) Uani 1 1 d . . . . .
C23 C 0.38714(7) 0.37304(15) 0.71672(12) 0.0235(4) Uani 1 1 d . . . . .
H23A H 0.386789 0.432724 0.731486 0.035 Uiso 1 1 calc R U . . .
H23B H 0.405751 0.343922 0.757791 0.035 Uiso 1 1 calc R U . . .
H23C H 0.360035 0.349863 0.722971 0.035 Uiso 1 1 calc R U . . .
C24 C 0.47209(6) 0.36445(12) 0.67694(12) 0.0168(4) Uani 1 1 d . . . . .
C25 C 0.48646(7) 0.29059(12) 0.71390(14) 0.0239(4) Uani 1 1 d . . . . .
H25 H 0.477604 0.238809 0.689366 0.029 Uiso 1 1 calc R U . . .
C26 C 0.48634(8) 0.43843(13) 0.71405(16) 0.0351(6) Uani 1 1 d . . . . .
H26 H 0.477269 0.490197 0.689890 0.042 Uiso 1 1 calc R U . . .
C27 C 0.36960(11) 0.8446(2) 0.3887(3) 0.0327(7) Uani 0.816(4) 1 d D U P A 1
C28 C 0.33082(14) 0.8498(3) 0.3516(3) 0.0380(9) Uani 0.816(4) 1 d D U P A 1
H28 H 0.327575 0.858246 0.288601 0.046 Uiso 0.816(4) 1 calc R U P A 1
C29 C 0.29732(18) 0.8430(6) 0.4037(3) 0.0419(11) Uani 0.816(4) 1 d D U P A 1
H29 H 0.271196 0.847203 0.377199 0.050 Uiso 0.816(4) 1 calc R U P A 1
C30 C 0.30204(14) 0.8297(4) 0.4958(3) 0.0408(10) Uani 0.816(4) 1 d D U P A 1
H30 H 0.278902 0.824117 0.532029 0.049 Uiso 0.816(4) 1 calc R U P A 1
C31 C 0.33995(13) 0.8246(2) 0.5356(2) 0.0373(8) Uani 0.816(4) 1 d D U P A 1
H31 H 0.343038 0.815723 0.598532 0.045 Uiso 0.816(4) 1 calc R U P A 1
C32 C 0.37309(12) 0.83263(19) 0.4816(2) 0.0330(8) Uani 0.816(4) 1 d D U P A 1
H32 H 0.399175 0.829934 0.508495 0.040 Uiso 0.816(4) 1 calc R U P A 1
C33 C 0.40618(14) 0.8536(2) 0.3299(3) 0.0578(11) Uani 0.816(4) 1 d D U P A 1
H33A H 0.424889 0.807539 0.342168 0.087 Uiso 0.816(4) 1 calc R U P A 1
H33B H 0.419542 0.906935 0.342971 0.087 Uiso 0.816(4) 1 calc R U P A 1
H33C H 0.397740 0.852205 0.266395 0.087 Uiso 0.816(4) 1 calc R U P A 1
C27B C 0.3763(4) 0.8386(10) 0.4289(11) 0.034(2) Uani 0.184(4) 1 d D U P A 2
C28B C 0.3560(5) 0.8485(9) 0.3467(10) 0.040(2) Uani 0.184(4) 1 d D U P A 2
H28B H 0.370879 0.852739 0.292820 0.047 Uiso 0.184(4) 1 calc R U P A 2
C29B C 0.3156(5) 0.8521(14) 0.3429(13) 0.042(2) Uani 0.184(4) 1 d D U P A 2
H29B H 0.301869 0.863954 0.287818 0.051 Uiso 0.184(4) 1 calc R U P A 2
C30B C 0.2940(7) 0.838(3) 0.4221(15) 0.040(3) Uani 0.184(4) 1 d D U P A 2
H30B H 0.265472 0.836125 0.418300 0.048 Uiso 0.184(4) 1 calc R U P A 2
C31B C 0.3128(6) 0.8260(19) 0.5070(14) 0.038(2) Uani 0.184(4) 1 d D U P A 2
H31B H 0.298062 0.817470 0.560471 0.046 Uiso 0.184(4) 1 calc R U P A 2
C32B C 0.3546(5) 0.8278(11) 0.5058(11) 0.034(2) Uani 0.184(4) 1 d D U P A 2
H32B H 0.368891 0.821104 0.561186 0.041 Uiso 0.184(4) 1 calc R U P A 2
C33B C 0.4228(4) 0.8402(10) 0.4287(13) 0.056(4) Uani 0.184(4) 1 d D U P A 2
H33D H 0.432717 0.795491 0.389828 0.085 Uiso 0.184(4) 1 calc R U P A 2
H33E H 0.433202 0.831822 0.490157 0.085 Uiso 0.184(4) 1 calc R U P A 2
H33F H 0.432058 0.894346 0.406114 0.085 Uiso 0.184(4) 1 calc R U P A 2
C34 C 0.5097(3) -0.0460(6) 0.5148(8) 0.087(3) Uani 0.5 1 d D U P B -1
C35 C 0.5021(5) -0.0151(8) 0.6013(9) 0.106(3) Uani 0.5 1 d D U P B -1
H35 H 0.509613 -0.046450 0.653205 0.127 Uiso 0.5 1 calc R U P B -1
C36 C 0.4842(4) 0.0594(7) 0.6093(9) 0.119(3) Uani 0.5 1 d D U P B -1
H36 H 0.479372 0.083567 0.666459 0.142 Uiso 0.5 1 calc R U P B -1
C37 C 0.4727(4) 0.1001(8) 0.5291(9) 0.117(3) Uani 0.5 1 d D U P B -1
H37 H 0.460326 0.153234 0.535555 0.140 Uiso 0.5 1 calc R U P B -1
C38 C 0.4776(3) 0.0707(7) 0.4375(9) 0.098(3) Uani 0.5 1 d D U P B -1
H38 H 0.466481 0.097148 0.385550 0.118 Uiso 0.5 1 calc R U P B -1
C39 C 0.5018(4) -0.0041(7) 0.4362(8) 0.088(3) Uani 0.5 1 d D U P B -1
H39 H 0.512163 -0.024293 0.381106 0.106 Uiso 0.5 1 calc R U P B -1
C40 C 0.5301(3) -0.1339(6) 0.5245(8) 0.084(3) Uani 0.5 1 d D U P B -1
H40A H 0.513636 -0.175848 0.493127 0.126 Uiso 0.5 1 calc R U P B -1
H40B H 0.532523 -0.148566 0.588391 0.126 Uiso 0.5 1 calc R U P B -1
H40C H 0.556907 -0.132098 0.498129 0.126 Uiso 0.5 1 calc R U P B -1
B1 B 0.30343(6) 0.51733(12) 0.36451(12) 0.0115(3) Uani 1 1 d . . . . .
H1A H 0.285638 0.566425 0.351580 0.014 Uiso 1 1 calc R U . . .
B2 B 0.36115(7) 0.12431(13) 0.31983(15) 0.0185(4) Uani 1 1 d . . . . .
H2A H 0.360209 0.066130 0.295303 0.022 Uiso 1 1 calc R U . . .
N1 N 0.34292(4) 0.54770(9) 0.40892(9) 0.0110(3) Uani 1 1 d . . . . .
N2 N 0.37280(5) 0.49285(9) 0.43108(10) 0.0131(3) Uani 1 1 d . . . . .
N3 N 0.31363(4) 0.47338(9) 0.27573(9) 0.0117(3) Uani 1 1 d . . . . .
N4 N 0.34173(5) 0.41126(9) 0.27155(9) 0.0123(3) Uani 1 1 d . . . . .
N5 N 0.28168(4) 0.45635(9) 0.42804(9) 0.0109(3) Uani 1 1 d . . . . .
N6 N 0.30058(4) 0.38685(9) 0.46023(9) 0.0108(3) Uani 1 1 d . . . . .
N7 N 0.32115(5) 0.16861(9) 0.29831(10) 0.0141(3) Uani 1 1 d . . . . .
N8 N 0.31374(5) 0.24691(9) 0.33070(10) 0.0133(3) Uani 1 1 d . . . . .
N9 N 0.36666(5) 0.12085(9) 0.42329(11) 0.0173(3) Uani 1 1 d . . . . .
N10 N 0.36823(5) 0.19116(10) 0.47503(10) 0.0167(3) Uani 1 1 d . . . . .
N11 N 0.39592(5) 0.17241(10) 0.27637(11) 0.0174(3) Uani 1 1 d . . . . .
N12 N 0.40353(5) 0.25425(10) 0.29710(11) 0.0171(3) Uani 1 1 d . . . . .
O3 O 0.43262(4) 0.35487(8) 0.44200(8) 0.0150(3) Uani 1 1 d . . . . .
O4 O 0.37274(4) 0.35120(8) 0.56344(8) 0.0130(2) Uani 1 1 d . . . . .
Dy1 Dy 0.36635(2) 0.33764(2) 0.41122(2) 0.00866(2) 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
C1 N1 1.348(2) . ?
C1 C2 1.374(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.335(2) . ?
C3 H3 0.9500 . ?
C4 N3 1.348(2) . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 N4 1.339(2) . ?
C6 H6 0.9500 . ?
C7 N5 1.345(2) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 N6 1.337(2) . ?
C9 H9 0.9500 . ?
C10 N7 1.348(2) . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 N8 1.340(2) . ?
C12 H12 0.9500 . ?
C13 N9 1.346(3) . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 N10 1.346(2) . ?
C15 H15 0.9500 . ?
C16 N11 1.340(3) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 N12 1.333(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.503(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O3 1.278(2) . ?
C20 C21 1.406(3) . ?
C21 C22 1.414(3) . ?
C21 C24 1.498(2) . ?
C22 O4 1.266(2) . ?
C22 C23 1.510(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.385(3) . ?
C24 C26 1.386(3) . ?
C25 C25 1.390(4) 2_656 ?
C25 H25 0.9500 . ?
C26 C26 1.391(4) 2_656 ?
C26 H26 0.9500 . ?
C27 C28 1.397(5) . ?
C27 C32 1.397(5) . ?
C27 C33 1.516(5) . ?
C28 C29 1.371(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27B C32B 1.374(14) . ?
C27B C28B 1.395(14) . ?
C27B C33B 1.546(14) . ?
C28B C29B 1.345(15) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.407(17) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.411(17) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.391(16) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C39 1.369(11) . ?
C34 C35 1.403(13) . ?
C34 C40 1.567(11) . ?
C35 C36 1.339(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.452(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.442(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
B1 N3 1.538(2) . ?
B1 N1 1.539(2) . ?
B1 N5 1.545(2) . ?
B1 H1A 1.0000 . ?
B2 N7 1.536(3) . ?
B2 N11 1.539(3) . ?
B2 N9 1.547(3) . ?
B2 H2A 1.0000 . ?
N1 N2 1.362(2) . ?
N2 Dy1 2.5095(15) . ?
N3 N4 1.366(2) . ?
N4 Dy1 2.5124(14) . ?
N5 N6 1.3605(19) . ?
N6 Dy1 2.4456(15) . ?
N7 N8 1.366(2) . ?
N8 Dy1 2.5555(14) . ?
N9 N10 1.363(2) . ?
N10 Dy1 2.5289(16) . ?
N11 N12 1.368(2) . ?
N12 Dy1 2.5004(16) . ?
O3 Dy1 2.2597(13) . ?
O4 Dy1 2.2793(12) . ?

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 C1 C2 108.39(16) . . ?
N1 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
C1 C2 C3 104.58(16) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 110.91(16) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
N3 C4 C5 108.53(16) . . ?
N3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
C4 C5 C6 104.74(16) . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 111.00(17) . . ?
N4 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
N5 C7 C8 109.04(16) . . ?
N5 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 104.28(17) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 110.80(16) . . ?
N6 C9 H9 124.6 . . ?
C8 C9 H9 124.6 . . ?
N7 C10 C11 108.52(16) . . ?
N7 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
C10 C11 C12 104.64(16) . . ?
C10 C11 H11 127.7 . . ?
C12 C11 H11 127.7 . . ?
N8 C12 C11 111.01(17) . . ?
N8 C12 H12 124.5 . . ?
C11 C12 H12 124.5 . . ?
N9 C13 C14 108.83(18) . . ?
N9 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
C13 C14 C15 104.45(18) . . ?
C13 C14 H14 127.8 . . ?
C15 C14 H14 127.8 . . ?
N10 C15 C14 111.03(19) . . ?
N10 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
N11 C16 C17 108.93(19) . . ?
N11 C16 H16 125.5 . . ?
C17 C16 H16 125.5 . . ?
C16 C17 C18 104.19(19) . . ?
C16 C17 H17 127.9 . . ?
C18 C17 H17 127.9 . . ?
N12 C18 C17 111.25(19) . . ?
N12 C18 H18 124.4 . . ?
C17 C18 H18 124.4 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C21 124.61(17) . . ?
O3 C20 C19 115.02(17) . . ?
C21 C20 C19 120.35(16) . . ?
C20 C21 C22 121.91(15) . . ?
C20 C21 C24 119.71(17) . . ?
C22 C21 C24 118.35(16) . . ?
O4 C22 C21 124.25(16) . . ?
O4 C22 C23 115.16(17) . . ?
C21 C22 C23 120.59(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 117.22(16) . . ?
C25 C24 C21 120.15(17) . . ?
C26 C24 C21 122.63(17) . . ?
C24 C25 C25 121.42(10) . 2_656 ?
C24 C25 H25 119.3 . . ?
C25 C25 H25 119.3 2_656 . ?
C24 C26 C26 121.36(11) . 2_656 ?
C24 C26 H26 119.3 . . ?
C26 C26 H26 119.3 2_656 . ?
C28 C27 C32 117.4(4) . . ?
C28 C27 C33 120.7(4) . . ?
C32 C27 C33 121.9(4) . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C30 118.4(4) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C31 C32 C27 122.2(3) . . ?
C31 C32 H32 118.9 . . ?
C27 C32 H32 118.9 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32B C27B C28B 119.3(13) . . ?
C32B C27B C33B 122.9(14) . . ?
C28B C27B C33B 117.9(14) . . ?
C29B C28B C27B 120.7(14) . . ?
C29B C28B H28B 119.6 . . ?
C27B C28B H28B 119.6 . . ?
C28B C29B C30B 118.7(17) . . ?
C28B C29B H29B 120.6 . . ?
C30B C29B H29B 120.6 . . ?
C29B C30B C31B 123(2) . . ?
C29B C30B H30B 118.5 . . ?
C31B C30B H30B 118.5 . . ?
C32B C31B C30B 114.4(18) . . ?
C32B C31B H31B 122.8 . . ?
C30B C31B H31B 122.8 . . ?
C27B C32B C31B 123.5(14) . . ?
C27B C32B H32B 118.2 . . ?
C31B C32B H32B 118.2 . . ?
C27B C33B H33D 109.5 . . ?
C27B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C27B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C39 C34 C35 125.1(12) . . ?
C39 C34 C40 126.4(11) . . ?
C35 C34 C40 108.4(10) . . ?
C36 C35 C34 118.7(12) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 116.9(12) . . ?
C35 C36 H36 121.5 . . ?
C37 C36 H36 121.5 . . ?
C36 C37 C38 127.7(13) . . ?
C36 C37 H37 116.1 . . ?
C38 C37 H37 116.1 . . ?
C39 C38 C37 110.6(12) . . ?
C39 C38 H38 124.7 . . ?
C37 C38 H38 124.7 . . ?
C34 C39 C38 119.6(12) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 B1 N1 108.31(15) . . ?
N3 B1 N5 110.32(14) . . ?
N1 B1 N5 109.97(13) . . ?
N3 B1 H1A 109.4 . . ?
N1 B1 H1A 109.4 . . ?
N5 B1 H1A 109.4 . . ?
N7 B2 N11 109.59(16) . . ?
N7 B2 N9 108.18(16) . . ?
N11 B2 N9 110.93(16) . . ?
N7 B2 H2A 109.4 . . ?
N11 B2 H2A 109.4 . . ?
N9 B2 H2A 109.4 . . ?
C1 N1 N2 110.23(14) . . ?
C1 N1 B1 128.83(15) . . ?
N2 N1 B1 120.94(14) . . ?
C3 N2 N1 105.89(14) . . ?
C3 N2 Dy1 130.75(12) . . ?
N1 N2 Dy1 123.27(10) . . ?
C4 N3 N4 110.06(14) . . ?
C4 N3 B1 127.76(15) . . ?
N4 N3 B1 122.15(13) . . ?
C6 N4 N3 105.67(14) . . ?
C6 N4 Dy1 131.23(12) . . ?
N3 N4 Dy1 121.16(10) . . ?
C7 N5 N6 109.48(14) . . ?
C7 N5 B1 129.65(15) . . ?
N6 N5 B1 120.87(14) . . ?
C9 N6 N5 106.40(14) . . ?
C9 N6 Dy1 128.53(11) . . ?
N5 N6 Dy1 124.64(11) . . ?
C10 N7 N8 110.02(15) . . ?
C10 N7 B2 129.29(16) . . ?
N8 N7 B2 120.68(14) . . ?
C12 N8 N7 105.82(14) . . ?
C12 N8 Dy1 129.62(12) . . ?
N7 N8 Dy1 124.08(11) . . ?
C13 N9 N10 110.13(16) . . ?
C13 N9 B2 127.17(16) . . ?
N10 N9 B2 122.29(15) . . ?
C15 N10 N9 105.56(16) . . ?
C15 N10 Dy1 130.78(13) . . ?
N9 N10 Dy1 123.55(11) . . ?
C16 N11 N12 109.80(17) . . ?
C16 N11 B2 128.76(17) . . ?
N12 N11 B2 121.43(15) . . ?
C18 N12 N11 105.84(16) . . ?
C18 N12 Dy1 129.08(13) . . ?
N11 N12 Dy1 124.89(12) . . ?
C20 O3 Dy1 137.58(13) . . ?
C22 O4 Dy1 137.75(12) . . ?
O3 Dy1 O4 73.28(5) . . ?
O3 Dy1 N6 140.68(5) . . ?
O4 Dy1 N6 75.13(4) . . ?
O3 Dy1 N12 73.23(5) . . ?
O4 Dy1 N12 133.22(5) . . ?
N6 Dy1 N12 145.88(5) . . ?
O3 Dy1 N2 76.95(5) . . ?
O4 Dy1 N2 77.45(5) . . ?
N6 Dy1 N2 73.83(5) . . ?
N12 Dy1 N2 124.44(5) . . ?
O3 Dy1 N4 114.44(5) . . ?
O4 Dy1 N4 143.08(5) . . ?
N6 Dy1 N4 79.30(5) . . ?
N12 Dy1 N4 81.24(5) . . ?
N2 Dy1 N4 70.09(5) . . ?
O3 Dy1 N10 91.08(5) . . ?
O4 Dy1 N10 73.41(5) . . ?
N6 Dy1 N10 101.75(5) . . ?
N12 Dy1 N10 75.54(5) . . ?
N2 Dy1 N10 150.63(5) . . ?
N4 Dy1 N10 138.61(5) . . ?
O3 Dy1 N8 145.25(5) . . ?
O4 Dy1 N8 124.83(5) . . ?
N6 Dy1 N8 73.39(5) . . ?
N12 Dy1 N8 73.81(5) . . ?
N2 Dy1 N8 132.36(5) . . ?
N4 Dy1 N8 70.61(5) . . ?
N10 Dy1 N8 70.23(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.2(2) . . . . ?
C1 C2 C3 N2 -0.1(2) . . . . ?
N3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 N4 0.0(2) . . . . ?
N5 C7 C8 C9 0.2(2) . . . . ?
C7 C8 C9 N6 -0.5(2) . . . . ?
N7 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 N8 0.0(2) . . . . ?
N9 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 N10 -0.3(3) . . . . ?
N11 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 N12 -0.3(3) . . . . ?
O3 C20 C21 C22 1.2(3) . . . . ?
C19 C20 C21 C22 179.52(19) . . . . ?
O3 C20 C21 C24 178.85(17) . . . . ?
C19 C20 C21 C24 -2.8(3) . . . . ?
C20 C21 C22 O4 5.4(3) . . . . ?
C24 C21 C22 O4 -172.33(17) . . . . ?
C20 C21 C22 C23 -175.12(18) . . . . ?
C24 C21 C22 C23 7.2(3) . . . . ?
C20 C21 C24 C25 -87.8(3) . . . . ?
C22 C21 C24 C25 90.0(2) . . . . ?
C20 C21 C24 C26 92.8(3) . . . . ?
C22 C21 C24 C26 -89.5(3) . . . . ?
C26 C24 C25 C25 1.0(4) . . . 2_656 ?
C21 C24 C25 C25 -178.5(3) . . . 2_656 ?
C25 C24 C26 C26 -0.6(5) . . . 2_656 ?
C21 C24 C26 C26 178.9(3) . . . 2_656 ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C33 C27 C28 C29 -179.1(6) . . . . ?
C27 C28 C29 C30 -0.6(11) . . . . ?
C28 C29 C30 C31 0.9(11) . . . . ?
C29 C30 C31 C32 -0.2(8) . . . . ?
C30 C31 C32 C27 -0.8(5) . . . . ?
C28 C27 C32 C31 1.1(5) . . . . ?
C33 C27 C32 C31 179.8(3) . . . . ?
C32B C27B C28B C29B 4(3) . . . . ?
C33B C27B C28B C29B -176.5(17) . . . . ?
C27B C28B C29B C30B -6(4) . . . . ?
C28B C29B C30B C31B 5(6) . . . . ?
C29B C30B C31B C32B -1(6) . . . . ?
C28B C27B C32B C31B 0(3) . . . . ?
C33B C27B C32B C31B -180(2) . . . . ?
C30B C31B C32B C27B -1(4) . . . . ?
C39 C34 C35 C36 3(2) . . . . ?
C40 C34 C35 C36 -179.2(11) . . . . ?
C34 C35 C36 C37 2.3(19) . . . . ?
C35 C36 C37 C38 0.7(19) . . . . ?
C36 C37 C38 C39 -8.2(17) . . . . ?
C35 C34 C39 C38 -12(2) . . . . ?
C40 C34 C39 C38 171.1(10) . . . . ?
C37 C38 C39 C34 12.8(17) . . . . ?
C2 C1 N1 N2 -0.2(2) . . . . ?
C2 C1 N1 B1 -179.59(17) . . . . ?
N3 B1 N1 C1 120.29(18) . . . . ?
N5 B1 N1 C1 -119.08(19) . . . . ?
N3 B1 N1 N2 -59.06(19) . . . . ?
N5 B1 N1 N2 61.6(2) . . . . ?
C2 C3 N2 N1 0.0(2) . . . . ?
C2 C3 N2 Dy1 -176.60(13) . . . . ?
C1 N1 N2 C3 0.1(2) . . . . ?
B1 N1 N2 C3 179.55(15) . . . . ?
C1 N1 N2 Dy1 177.04(11) . . . . ?
B1 N1 N2 Dy1 -3.5(2) . . . . ?
C5 C4 N3 N4 0.0(2) . . . . ?
C5 C4 N3 B1 178.01(18) . . . . ?
N1 B1 N3 C4 -126.02(18) . . . . ?
N5 B1 N3 C4 113.57(19) . . . . ?
N1 B1 N3 N4 51.8(2) . . . . ?
N5 B1 N3 N4 -68.6(2) . . . . ?
C5 C6 N4 N3 0.0(2) . . . . ?
C5 C6 N4 Dy1 163.88(14) . . . . ?
C4 N3 N4 C6 0.0(2) . . . . ?
B1 N3 N4 C6 -178.17(16) . . . . ?
C4 N3 N4 Dy1 -165.86(12) . . . . ?
B1 N3 N4 Dy1 16.0(2) . . . . ?
C8 C7 N5 N6 0.1(2) . . . . ?
C8 C7 N5 B1 -179.35(16) . . . . ?
N3 B1 N5 C7 -116.96(19) . . . . ?
N1 B1 N5 C7 123.64(18) . . . . ?
N3 B1 N5 N6 63.66(18) . . . . ?
N1 B1 N5 N6 -55.75(19) . . . . ?
C8 C9 N6 N5 0.54(19) . . . . ?
C8 C9 N6 Dy1 -172.12(12) . . . . ?
C7 N5 N6 C9 -0.39(18) . . . . ?
B1 N5 N6 C9 179.11(14) . . . . ?
C7 N5 N6 Dy1 172.64(11) . . . . ?
B1 N5 N6 Dy1 -7.87(19) . . . . ?
C11 C10 N7 N8 0.2(2) . . . . ?
C11 C10 N7 B2 178.74(18) . . . . ?
N11 B2 N7 C10 116.5(2) . . . . ?
N9 B2 N7 C10 -122.4(2) . . . . ?
N11 B2 N7 N8 -65.1(2) . . . . ?
N9 B2 N7 N8 55.9(2) . . . . ?
C11 C12 N8 N7 0.1(2) . . . . ?
C11 C12 N8 Dy1 172.32(12) . . . . ?
C10 N7 N8 C12 -0.2(2) . . . . ?
B2 N7 N8 C12 -178.89(16) . . . . ?
C10 N7 N8 Dy1 -172.95(12) . . . . ?
B2 N7 N8 Dy1 8.4(2) . . . . ?
C14 C13 N9 N10 -0.2(3) . . . . ?
C14 C13 N9 B2 -173.0(2) . . . . ?
N7 B2 N9 C13 112.2(2) . . . . ?
N11 B2 N9 C13 -127.6(2) . . . . ?
N7 B2 N9 N10 -59.7(2) . . . . ?
N11 B2 N9 N10 60.5(2) . . . . ?
C14 C15 N10 N9 0.2(2) . . . . ?
C14 C15 N10 Dy1 176.55(15) . . . . ?
C13 N9 N10 C15 0.1(2) . . . . ?
B2 N9 N10 C15 173.23(19) . . . . ?
C13 N9 N10 Dy1 -176.67(14) . . . . ?
B2 N9 N10 Dy1 -3.5(2) . . . . ?
C17 C16 N11 N12 0.3(2) . . . . ?
C17 C16 N11 B2 -178.60(19) . . . . ?
N7 B2 N11 C16 -122.2(2) . . . . ?
N9 B2 N11 C16 118.4(2) . . . . ?
N7 B2 N11 N12 59.1(2) . . . . ?
N9 B2 N11 N12 -60.3(2) . . . . ?
C17 C18 N12 N11 0.5(2) . . . . ?
C17 C18 N12 Dy1 175.52(14) . . . . ?
C16 N11 N12 C18 -0.4(2) . . . . ?
B2 N11 N12 C18 178.52(17) . . . . ?
C16 N11 N12 Dy1 -175.77(13) . . . . ?
B2 N11 N12 Dy1 3.2(2) . . . . ?
C21 C20 O3 Dy1 -9.3(3) . . . . ?
C19 C20 O3 Dy1 172.21(15) . . . . ?
C21 C22 O4 Dy1 -4.8(3) . . . . ?
C23 C22 O4 Dy1 175.64(13) . . . . ?

_refine_diff_density_max         0.723
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_lm221217_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 1979778'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 B2 Gd N12 O2, C7 H16'
_chemical_formula_sum            'C36 H47 B2 Gd N12 O2'
_chemical_formula_weight         858.72

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'
Gd Gd -0.1653 3.9035 '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      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                   15.7647(8)
_cell_length_b                   23.1997(10)
_cell_length_c                   11.4127(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.495(2)
_cell_angle_gamma                90
_cell_volume                     3883.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.8865
_cell_measurement_theta_max      33.0946

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.757
_shelx_estimated_absorpt_T_min   0.4331
_shelx_estimated_absorpt_T_max   0.4954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4331
_exptl_absorpt_correction_T_max  0.4954
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73831
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.252
_diffrn_reflns_theta_max         33.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7414
_reflns_number_gt                6779
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev909 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A solvent filled channel is occupied by heptane molecules disordered 
around two inversion centers and a two fold axis. Two crystallographically 
independent heptane molecules were refined. Their sum was set to half a 
molecule. All C-C bond distances in the heptane molecules were restrained 
to a target value of 1.53(2) Angstrom. All 1,3 distances in the heptane 
molecules were restrained to a target value of 2.50(2) Angstrom. The two 
molecules were restrained to have similar geometries. Uij components of A
DPs for disordered atoms closer to each other than 2.0 Angstrom were 
restrained to be similar, and atoms to be close to isotropic. Subject to 
these conditions the occupancy ratio refined to 0.305(5) to 0.195(5). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+2.7713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00092(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7414
_refine_ls_number_parameters     339
_refine_ls_number_restraints     303
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.089
_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
Gd1 Gd 0.000000 0.29911(2) 0.250000 0.01757(3) Uani 1 2 d S T P . .
O1 O 0.07969(7) 0.37852(4) 0.35307(9) 0.02524(19) Uani 1 1 d . . . . .
N1 N 0.10975(8) 0.32350(5) 0.13767(11) 0.0235(2) Uani 1 1 d . . . . .
N2 N 0.12273(8) 0.28850(5) 0.04921(11) 0.0229(2) Uani 1 1 d . . . . .
N3 N -0.07103(7) 0.26785(5) 0.02594(10) 0.0211(2) Uani 1 1 d . . . . .
N4 N -0.02809(7) 0.23675(5) -0.03719(10) 0.0229(2) Uani 1 1 d . . . . .
N5 N 0.09197(8) 0.20846(5) 0.24193(11) 0.0225(2) Uani 1 1 d . . . . .
N6 N 0.10607(8) 0.19175(5) 0.13605(11) 0.0236(2) Uani 1 1 d . . . . .
C1 C 0.15096(12) 0.46676(7) 0.43372(16) 0.0378(3) Uani 1 1 d . . . . .
H1A H 0.193821 0.477341 0.393164 0.057 Uiso 1 1 calc R U . . .
H1B H 0.182323 0.443022 0.508082 0.057 Uiso 1 1 calc R U . . .
H1C H 0.127536 0.501770 0.459308 0.057 Uiso 1 1 calc R U . . .
C2 C 0.07237(10) 0.43295(6) 0.34187(13) 0.0244(2) Uani 1 1 d . . . . .
C3 C 0.000000 0.46269(8) 0.250000 0.0246(3) Uani 1 2 d S T P . .
C6 C 0.000000 0.52685(8) 0.250000 0.0271(4) Uani 1 2 d S T P . .
C7 C -0.03575(14) 0.55788(7) 0.32548(17) 0.0402(4) Uani 1 1 d . . . . .
H7 H -0.060481 0.537814 0.378180 0.048 Uiso 1 1 calc R U . . .
C8 C -0.03587(16) 0.61798(8) 0.3250(2) 0.0491(5) Uani 1 1 d . . . . .
H8 H -0.060836 0.638567 0.376802 0.059 Uiso 1 1 calc R U . . .
C9 C 0.000000 0.64723(10) 0.250000 0.0472(7) Uani 1 2 d S T P . .
H9 H 0.000000 0.688183 0.250000 0.057 Uiso 1 2 calc R U P . .
C10 C 0.15928(11) 0.37063(7) 0.14170(16) 0.0318(3) Uani 1 1 d . . . . .
H10 H 0.163283 0.402704 0.195236 0.038 Uiso 1 1 calc R U . . .
C11 C 0.20442(12) 0.36677(7) 0.05721(18) 0.0374(4) Uani 1 1 d . . . . .
H11 H 0.243701 0.394459 0.042269 0.045 Uiso 1 1 calc R U . . .
C12 C 0.17937(10) 0.31400(7) 0.00047(15) 0.0299(3) Uani 1 1 d . . . . .
H12 H 0.198653 0.298155 -0.062419 0.036 Uiso 1 1 calc R U . . .
C13 C -0.15897(9) 0.27060(6) -0.04939(13) 0.0256(3) Uani 1 1 d . . . . .
H13 H -0.204777 0.290184 -0.029244 0.031 Uiso 1 1 calc R U . . .
C14 C -0.17424(10) 0.24083(7) -0.16138(14) 0.0325(3) Uani 1 1 d . . . . .
H14 H -0.230340 0.235877 -0.230136 0.039 Uiso 1 1 calc R U . . .
C15 C -0.08945(10) 0.22020(7) -0.14980(13) 0.0305(3) Uani 1 1 d . . . . .
H15 H -0.076370 0.197980 -0.211049 0.037 Uiso 1 1 calc R U . . .
C16 C 0.12090(10) 0.16491(6) 0.32346(13) 0.0269(3) Uani 1 1 d . . . . .
H16 H 0.118901 0.164661 0.405651 0.032 Uiso 1 1 calc R U . . .
C17 C 0.15438(12) 0.11990(7) 0.27205(16) 0.0357(3) Uani 1 1 d . . . . .
H17 H 0.178990 0.084224 0.310366 0.043 Uiso 1 1 calc R U . . .
C18 C 0.14371(11) 0.13885(7) 0.15300(15) 0.0337(3) Uani 1 1 d . . . . .
H18 H 0.160188 0.118015 0.092881 0.040 Uiso 1 1 calc R U . . .
B1 B 0.07687(10) 0.22899(7) 0.01629(14) 0.0235(3) Uani 1 1 d . . . . .
H1 H 0.096367 0.209899 -0.048284 0.028 Uiso 1 1 calc R U . . .
C19 C -0.105(2) 0.0654(12) 0.905(2) 0.201(8) Uani 0.305(5) 1 d D U P A -1
H19A H -0.148811 0.046592 0.935825 0.301 Uiso 0.305(5) 1 calc R U P A -1
H19B H -0.042948 0.057165 0.963175 0.301 Uiso 0.305(5) 1 calc R U P A -1
H19C H -0.115469 0.107164 0.901075 0.301 Uiso 0.305(5) 1 calc R U P A -1
C20 C -0.1178(16) 0.0432(12) 0.778(2) 0.216(6) Uani 0.305(5) 1 d D U P A -1
H20A H -0.109359 0.000888 0.783655 0.259 Uiso 0.305(5) 1 calc R U P A -1
H20B H -0.181633 0.050716 0.721768 0.259 Uiso 0.305(5) 1 calc R U P A -1
C21 C -0.057(2) 0.0671(10) 0.718(3) 0.208(6) Uani 0.305(5) 1 d D U P A -1
H21A H -0.096799 0.082771 0.634991 0.250 Uiso 0.305(5) 1 calc R U P A -1
H21B H -0.024970 0.100251 0.769469 0.250 Uiso 0.305(5) 1 calc R U P A -1
C22 C 0.0111(17) 0.0308(14) 0.696(2) 0.214(5) Uani 0.305(5) 1 d D U P A -1
H22A H 0.016788 -0.005072 0.745689 0.257 Uiso 0.305(5) 1 calc R U P A -1
H22B H 0.070420 0.051013 0.730972 0.257 Uiso 0.305(5) 1 calc R U P A -1
C23 C -0.0047(18) 0.0140(13) 0.562(2) 0.215(5) Uani 0.305(5) 1 d D U P A -1
H23A H -0.014244 -0.028176 0.553044 0.258 Uiso 0.305(5) 1 calc R U P A -1
H23B H -0.061038 0.032952 0.505468 0.258 Uiso 0.305(5) 1 calc R U P A -1
C24 C 0.0723(18) 0.0300(11) 0.522(2) 0.214(6) Uani 0.305(5) 1 d D U P A -1
H24A H 0.130148 0.028069 0.595456 0.256 Uiso 0.305(5) 1 calc R U P A -1
H24B H 0.063926 0.070386 0.491256 0.256 Uiso 0.305(5) 1 calc R U P A -1
C25 C 0.0795(17) -0.0087(11) 0.418(2) 0.195(7) Uani 0.305(5) 1 d D U P A -1
H25A H 0.130949 0.003779 0.395597 0.292 Uiso 0.305(5) 1 calc R U P A -1
H25B H 0.089307 -0.048652 0.448269 0.292 Uiso 0.305(5) 1 calc R U P A -1
H25C H 0.023046 -0.006310 0.344008 0.292 Uiso 0.305(5) 1 calc R U P A -1
C19A C -0.046(4) 0.055(3) 0.834(4) 0.207(8) Uani 0.195(5) 1 d D U P A -2
H19D H -0.085158 0.030329 0.862976 0.310 Uiso 0.195(5) 1 calc R U P A -2
H19E H 0.017981 0.047700 0.886137 0.310 Uiso 0.195(5) 1 calc R U P A -2
H19F H -0.060681 0.095437 0.841366 0.310 Uiso 0.195(5) 1 calc R U P A -2
C20A C -0.062(3) 0.0412(19) 0.699(5) 0.211(6) Uani 0.195(5) 1 d D U P A -2
H20C H -0.048970 -0.000253 0.693022 0.254 Uiso 0.195(5) 1 calc R U P A -2
H20D H -0.127396 0.047340 0.648387 0.254 Uiso 0.195(5) 1 calc R U P A -2
C21A C -0.008(3) 0.0745(17) 0.641(4) 0.215(6) Uani 0.195(5) 1 d D U P A -2
H21C H -0.044851 0.077467 0.550318 0.258 Uiso 0.195(5) 1 calc R U P A -2
H21D H -0.002190 0.114031 0.676194 0.258 Uiso 0.195(5) 1 calc R U P A -2
C22A C 0.083(2) 0.055(2) 0.653(4) 0.212(6) Uani 0.195(5) 1 d D U P A -2
H22C H 0.118251 0.046687 0.743225 0.255 Uiso 0.195(5) 1 calc R U P A -2
H22D H 0.114379 0.087976 0.629567 0.255 Uiso 0.195(5) 1 calc R U P A -2
C23A C 0.088(2) 0.0037(15) 0.576(4) 0.214(6) Uani 0.195(5) 1 d D U P A -2
H23C H 0.151181 -0.000723 0.580224 0.257 Uiso 0.195(5) 1 calc R U P A -2
H23D H 0.072427 -0.031046 0.614898 0.257 Uiso 0.195(5) 1 calc R U P A -2
C24A C 0.026(3) 0.0067(16) 0.442(3) 0.210(6) Uani 0.195(5) 1 d D U P A -2
H24C H 0.062558 0.009218 0.387802 0.252 Uiso 0.195(5) 1 calc R U P A -2
H24D H -0.012012 0.041993 0.427900 0.252 Uiso 0.195(5) 1 calc R U P A -2
C25A C -0.037(3) -0.0461(17) 0.403(4) 0.161(8) Uani 0.195(5) 1 d D U P A -2
H25D H -0.076586 -0.042691 0.313932 0.241 Uiso 0.195(5) 1 calc R U P A -2
H25E H 0.000175 -0.081095 0.414710 0.241 Uiso 0.195(5) 1 calc R U P A -2
H25F H -0.074355 -0.048338 0.454786 0.241 Uiso 0.195(5) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.2963(10) . ?
Gd1 O1 2.2964(10) 2 ?
Gd1 N3 2.4941(11) . ?
Gd1 N3 2.4941(11) 2 ?
Gd1 N1 2.5657(11) . ?
Gd1 N1 2.5657(11) 2 ?
Gd1 N5 2.5751(11) 2 ?
Gd1 N5 2.5751(11) . ?
O1 C2 1.2700(17) . ?
N1 C10 1.3347(19) . ?
N1 N2 1.3681(16) . ?
N2 C12 1.3494(18) . ?
N2 B1 1.540(2) . ?
N3 C13 1.3385(16) . ?
N3 N4 1.3621(15) . ?
N4 C15 1.3505(17) . ?
N4 B1 1.5500(18) . ?
N5 C16 1.3355(17) . ?
N5 N6 1.3627(16) . ?
N6 C18 1.3461(18) . ?
N6 B1 1.5379(19) . ?
C1 C2 1.516(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.4144(17) . ?
C3 C6 1.488(3) . ?
C6 C7 1.3905(19) . ?
C6 C7 1.3905(19) 2 ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
B1 H1 1.0000 . ?
C19 C20 1.487(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.470(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.460(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.509(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.495(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.522(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19A C20A 1.504(16) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A C21A 1.468(15) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.467(15) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.504(15) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24A 1.492(16) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.533(16) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1 73.30(5) . 2 ?
O1 Gd1 N3 135.59(4) . . ?
O1 Gd1 N3 75.66(4) 2 . ?
O1 Gd1 N3 75.66(4) . 2 ?
O1 Gd1 N3 135.59(4) 2 2 ?
N3 Gd1 N3 146.19(5) . 2 ?
O1 Gd1 N1 74.72(4) . . ?
O1 Gd1 N1 84.82(4) 2 . ?
N3 Gd1 N1 71.54(4) . . ?
N3 Gd1 N1 116.41(4) 2 . ?
O1 Gd1 N1 84.82(4) . 2 ?
O1 Gd1 N1 74.72(4) 2 2 ?
N3 Gd1 N1 116.41(4) . 2 ?
N3 Gd1 N1 71.54(4) 2 2 ?
N1 Gd1 N1 154.52(5) . 2 ?
O1 Gd1 N5 147.83(4) . 2 ?
O1 Gd1 N5 117.65(4) 2 2 ?
N3 Gd1 N5 75.64(4) . 2 ?
N3 Gd1 N5 76.88(4) 2 2 ?
N1 Gd1 N5 133.59(4) . 2 ?
N1 Gd1 N5 70.77(4) 2 2 ?
O1 Gd1 N5 117.65(4) . . ?
O1 Gd1 N5 147.83(4) 2 . ?
N3 Gd1 N5 76.88(4) . . ?
N3 Gd1 N5 75.64(4) 2 . ?
N1 Gd1 N5 70.77(4) . . ?
N1 Gd1 N5 133.59(4) 2 . ?
N5 Gd1 N5 70.49(5) 2 . ?
C2 O1 Gd1 137.19(9) . . ?
C10 N1 N2 105.54(11) . . ?
C10 N1 Gd1 131.03(10) . . ?
N2 N1 Gd1 123.26(8) . . ?
C12 N2 N1 110.15(12) . . ?
C12 N2 B1 127.96(12) . . ?
N1 N2 B1 121.89(11) . . ?
C13 N3 N4 106.50(11) . . ?
C13 N3 Gd1 127.95(9) . . ?
N4 N3 Gd1 124.95(8) . . ?
C15 N4 N3 109.42(11) . . ?
C15 N4 B1 129.11(12) . . ?
N3 N4 B1 121.26(10) . . ?
C16 N5 N6 106.12(11) . . ?
C16 N5 Gd1 130.24(9) . . ?
N6 N5 Gd1 122.75(8) . . ?
C18 N6 N5 109.78(12) . . ?
C18 N6 B1 127.78(12) . . ?
N5 N6 B1 122.36(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.35(13) . . ?
O1 C2 C1 115.08(13) . . ?
C3 C2 C1 119.54(13) . . ?
C2 C3 C2 121.59(17) . 2 ?
C2 C3 C6 119.20(9) . . ?
C2 C3 C6 119.20(9) 2 . ?
C7 C6 C7 117.6(2) . 2 ?
C7 C6 C3 121.18(10) . . ?
C7 C6 C3 121.18(10) 2 . ?
C6 C7 C8 121.05(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 119.90(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C8 120.5(2) . 2 ?
C8 C9 H9 119.8 . . ?
C8 C9 H9 119.8 2 . ?
N1 C10 C11 111.32(14) . . ?
N1 C10 H10 124.3 . . ?
C11 C10 H10 124.3 . . ?
C12 C11 C10 104.58(13) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
N2 C12 C11 108.41(13) . . ?
N2 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
N3 C13 C14 110.83(13) . . ?
N3 C13 H13 124.6 . . ?
C14 C13 H13 124.6 . . ?
C15 C14 C13 104.37(12) . . ?
C15 C14 H14 127.8 . . ?
C13 C14 H14 127.8 . . ?
N4 C15 C14 108.87(13) . . ?
N4 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N5 C16 C17 111.04(13) . . ?
N5 C16 H16 124.5 . . ?
C17 C16 H16 124.5 . . ?
C18 C17 C16 104.36(13) . . ?
C18 C17 H17 127.8 . . ?
C16 C17 H17 127.8 . . ?
N6 C18 C17 108.70(13) . . ?
N6 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
N6 B1 N2 109.03(11) . . ?
N6 B1 N4 110.12(11) . . ?
N2 B1 N4 109.27(11) . . ?
N6 B1 H1 109.5 . . ?
N2 B1 H1 109.5 . . ?
N4 B1 H1 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C19 116.6(16) . . ?
C21 C20 H20A 108.1 . . ?
C19 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C22 C21 C20 120.4(16) . . ?
C22 C21 H21A 107.2 . . ?
C20 C21 H21A 107.2 . . ?
C22 C21 H21B 107.2 . . ?
C20 C21 H21B 107.2 . . ?
H21A C21 H21B 106.9 . . ?
C21 C22 C23 117.5(17) . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C23 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 C22 113.5(16) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 113.1(16) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20A C19A H19D 109.5 . . ?
C20A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C20A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21A C20A C19A 116.1(18) . . ?
C21A C20A H20C 108.2 . . ?
C19A C20A H20C 108.3 . . ?
C21A C20A H20D 108.3 . . ?
C19A C20A H20D 108.3 . . ?
H20C C20A H20D 107.4 . . ?
C22A C21A C20A 120.6(19) . . ?
C22A C21A H21C 107.2 . . ?
C20A C21A H21C 107.2 . . ?
C22A C21A H21D 107.2 . . ?
C20A C21A H21D 107.2 . . ?
H21C C21A H21D 106.8 . . ?
C21A C22A C23A 116.1(17) . . ?
C21A C22A H22C 108.3 . . ?
C23A C22A H22C 108.3 . . ?
C21A C22A H22D 108.3 . . ?
C23A C22A H22D 108.3 . . ?
H22C C22A H22D 107.4 . . ?
C24A C23A C22A 114.4(17) . . ?
C24A C23A H23C 108.7 . . ?
C22A C23A H23C 108.7 . . ?
C24A C23A H23D 108.7 . . ?
C22A C23A H23D 108.7 . . ?
H23C C23A H23D 107.6 . . ?
C23A C24A C25A 111.8(17) . . ?
C23A C24A H24C 109.3 . . ?
C25A C24A H24C 109.3 . . ?
C23A C24A H24D 109.3 . . ?
C25A C24A H24D 109.3 . . ?
H24C C24A H24D 107.9 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 N2 C12 0.08(16) . . . . ?
Gd1 N1 N2 C12 175.91(9) . . . . ?
C10 N1 N2 B1 179.82(12) . . . . ?
Gd1 N1 N2 B1 -4.34(16) . . . . ?
C13 N3 N4 C15 -0.52(16) . . . . ?
Gd1 N3 N4 C15 171.18(10) . . . . ?
C13 N3 N4 B1 174.62(12) . . . . ?
Gd1 N3 N4 B1 -13.68(16) . . . . ?
C16 N5 N6 C18 -0.42(16) . . . . ?
Gd1 N5 N6 C18 -170.59(10) . . . . ?
C16 N5 N6 B1 176.74(12) . . . . ?
Gd1 N5 N6 B1 6.57(17) . . . . ?
Gd1 O1 C2 C3 2.2(2) . . . . ?
Gd1 O1 C2 C1 -175.55(10) . . . . ?
O1 C2 C3 C2 -1.04(10) . . . 2 ?
C1 C2 C3 C2 176.63(14) . . . 2 ?
O1 C2 C3 C6 178.96(10) . . . . ?
C1 C2 C3 C6 -3.37(14) . . . . ?
C2 C3 C6 C7 -85.45(12) . . . . ?
C2 C3 C6 C7 94.55(12) 2 . . . ?
C2 C3 C6 C7 94.56(12) . . . 2 ?
C2 C3 C6 C7 -85.44(12) 2 . . 2 ?
C7 C6 C7 C8 0.17(14) 2 . . . ?
C3 C6 C7 C8 -179.83(14) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C8 0.17(14) . . . 2 ?
N2 N1 C10 C11 -0.08(18) . . . . ?
Gd1 N1 C10 C11 -175.46(11) . . . . ?
N1 C10 C11 C12 0.1(2) . . . . ?
N1 N2 C12 C11 -0.05(17) . . . . ?
B1 N2 C12 C11 -179.77(14) . . . . ?
C10 C11 C12 N2 0.00(19) . . . . ?
N4 N3 C13 C14 0.68(16) . . . . ?
Gd1 N3 C13 C14 -170.70(10) . . . . ?
N3 C13 C14 C15 -0.57(18) . . . . ?
N3 N4 C15 C14 0.17(18) . . . . ?
B1 N4 C15 C14 -174.47(14) . . . . ?
C13 C14 C15 N4 0.23(18) . . . . ?
N6 N5 C16 C17 0.36(17) . . . . ?
Gd1 N5 C16 C17 169.52(10) . . . . ?
N5 C16 C17 C18 -0.17(19) . . . . ?
N5 N6 C18 C17 0.33(18) . . . . ?
B1 N6 C18 C17 -176.64(14) . . . . ?
C16 C17 C18 N6 -0.10(19) . . . . ?
C18 N6 B1 N2 -126.07(15) . . . . ?
N5 N6 B1 N2 57.31(16) . . . . ?
C18 N6 B1 N4 114.05(16) . . . . ?
N5 N6 B1 N4 -62.57(16) . . . . ?
C12 N2 B1 N6 121.04(15) . . . . ?
N1 N2 B1 N6 -58.65(15) . . . . ?
C12 N2 B1 N4 -118.56(14) . . . . ?
N1 N2 B1 N4 61.74(15) . . . . ?
C15 N4 B1 N6 -118.33(16) . . . . ?
N3 N4 B1 N6 67.58(16) . . . . ?
C15 N4 B1 N2 121.94(16) . . . . ?
N3 N4 B1 N2 -52.14(16) . . . . ?
C19 C20 C21 C22 113(3) . . . . ?
C20 C21 C22 C23 109(2) . . . . ?
C21 C22 C23 C24 124(3) . . . . ?
C22 C23 C24 C25 153(3) . . . . ?
C19A C20A C21A C22A 87(5) . . . . ?
C20A C21A C22A C23A 73(6) . . . . ?
C21A C22A C23A C24A 48(6) . . . . ?
C22A C23A C24A C25A -125(4) . . . . ?

_refine_diff_density_max         2.499
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_LM150512d_0m
_database_code_depnum_ccdc_archive 'CCDC 1979785'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 B4 N24 O4 Tb2, 3(C7 H8)'
_chemical_formula_sum            'C73 H80 B4 N24 O4 Tb2'
_chemical_formula_weight         1718.69

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           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                   33.3788(8)
_cell_length_b                   16.0649(5)
_cell_length_c                   14.8904(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.8372(11)
_cell_angle_gamma                90
_cell_volume                     7983.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9425
_cell_measurement_theta_min      3.0126
_cell_measurement_theta_max      32.9396

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    1.820
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44843
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.069
_diffrn_reflns_theta_max         33.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14515
_reflns_number_gt                10581
_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       'Apex3 v2017.3-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev909 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A toluene molecule is disordered around an inversion center. It was 
restrained to have a similar geometry as another toluene molecule in 
a general position. Uij components of ADPs for disordered atoms closer 
to each other than 2.0 Angstrom were restrained to be similar. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+21.0119P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14515
_refine_ls_number_parameters     518
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_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 0.13346(2) 0.33695(2) 0.08862(2) 0.01495(4) Uani 1 1 d . . . . .
O1 O 0.12679(5) 0.35002(12) -0.06397(11) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.06700(5) 0.35414(13) 0.05738(12) 0.0239(4) Uani 1 1 d . . . . .
B1 B 0.13886(10) 0.1236(2) 0.1806(2) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.140111 0.065620 0.204791 0.032 Uiso 1 1 calc R U . . .
B2 B 0.19640(9) 0.51718(19) 0.13530(18) 0.0194(5) Uani 1 1 d . . . . .
H2 H 0.214020 0.566246 0.148058 0.023 Uiso 1 1 calc R U . . .
N1 N 0.10348(6) 0.17052(13) 0.22519(14) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.09635(7) 0.25274(16) 0.20307(15) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.17855(7) 0.16759(14) 0.20165(14) 0.0222(4) Uani 1 1 d . . . . .
N4 N 0.18602(7) 0.24583(14) 0.16941(14) 0.0218(4) Uani 1 1 d . . . . .
N5 N 0.18619(6) 0.47327(14) 0.22416(13) 0.0190(4) Uani 1 1 d . . . . .
N6 N 0.15817(7) 0.41097(14) 0.22838(13) 0.0201(4) Uani 1 1 d . . . . .
N7 N 0.13316(7) 0.11979(15) 0.07763(16) 0.0264(5) Uani 1 1 d . . . . .
N8 N 0.13144(7) 0.19021(15) 0.02536(16) 0.0264(5) Uani 1 1 d . . . . .
N9 N 0.15692(6) 0.54686(13) 0.09117(13) 0.0181(4) Uani 1 1 d . . . . .
N10 N 0.12720(6) 0.49238(14) 0.06856(14) 0.0207(4) Uani 1 1 d . . . . .
N11 N 0.21816(6) 0.45626(13) 0.07204(13) 0.0177(4) Uani 1 1 d . . . . .
N12 N 0.19941(6) 0.38679(13) 0.03985(13) 0.0174(4) Uani 1 1 d . . . . .
C15 C 0.15643(9) 0.38965(19) 0.31491(17) 0.0279(6) Uani 1 1 d . . . . .
H15 H 0.139373 0.347720 0.338051 0.034 Uiso 1 1 calc R U . . .
C16 C 0.18295(10) 0.4371(2) 0.36667(18) 0.0357(7) Uani 1 1 d . . . . .
H16 H 0.187484 0.433924 0.429711 0.043 Uiso 1 1 calc R U . . .
C17 C 0.20116(9) 0.48952(19) 0.30658(17) 0.0270(6) Uani 1 1 d . . . . .
H17 H 0.220907 0.530184 0.320913 0.032 Uiso 1 1 calc R U . . .
C18 C 0.14575(8) 0.62542(17) 0.06942(17) 0.0227(5) Uani 1 1 d . . . . .
H18 H 0.161285 0.674288 0.078770 0.027 Uiso 1 1 calc R U . . .
C19 C 0.10804(9) 0.62213(18) 0.03149(19) 0.0276(6) Uani 1 1 d . . . . .
H19 H 0.092389 0.667304 0.009398 0.033 Uiso 1 1 calc R U . . .
C20 C 0.09777(8) 0.53849(17) 0.03244(19) 0.0249(5) Uani 1 1 d . . . . .
H20 H 0.073053 0.516785 0.010334 0.030 Uiso 1 1 calc R U . . .
C21 C 0.25544(8) 0.46052(18) 0.03949(18) 0.0251(6) Uani 1 1 d . . . . .
H21 H 0.274393 0.503178 0.052246 0.030 Uiso 1 1 calc R U . . .
C22 C 0.26168(8) 0.39272(19) -0.01554(19) 0.0272(6) Uani 1 1 d . . . . .
H22 H 0.285186 0.379050 -0.047583 0.033 Uiso 1 1 calc R U . . .
C23 C 0.22583(8) 0.34906(17) -0.01345(17) 0.0224(5) Uani 1 1 d . . . . .
H23 H 0.220698 0.299002 -0.045585 0.027 Uiso 1 1 calc R U . . .
C24 C 0.22289(8) 0.26530(18) 0.19841(18) 0.0254(6) Uani 1 1 d . . . . .
H24 H 0.236039 0.316352 0.185878 0.031 Uiso 1 1 calc R U . . .
C25 C 0.23961(9) 0.20078(19) 0.24960(19) 0.0290(6) Uani 1 1 d . . . . .
H25 H 0.265305 0.199041 0.277829 0.035 Uiso 1 1 calc R U . . .
C26 C 0.21047(9) 0.14056(19) 0.24977(19) 0.0278(6) Uani 1 1 d . . . . .
H26 H 0.212483 0.088189 0.279125 0.033 Uiso 1 1 calc R U . . .
C27 C 0.13101(10) 0.1630(2) -0.0601(2) 0.0349(7) Uani 1 1 d . . . . .
H27 H 0.129709 0.198161 -0.111327 0.042 Uiso 1 1 calc R U . . .
C28 C 0.13274(11) 0.0768(2) -0.0634(2) 0.0421(8) Uani 1 1 d . . . . .
H28 H 0.132972 0.042523 -0.115361 0.051 Uiso 1 1 calc R U . . .
C29 C 0.13403(10) 0.0518(2) 0.0245(2) 0.0373(7) Uani 1 1 d . . . . .
H29 H 0.135335 -0.004190 0.044822 0.045 Uiso 1 1 calc R U . . .
C30 C 0.06420(9) 0.2741(2) 0.2502(2) 0.0337(7) Uani 1 1 d . . . . .
H30 H 0.051965 0.327509 0.248562 0.040 Uiso 1 1 calc R U . . .
C31 C 0.05106(10) 0.2078(2) 0.3018(2) 0.0420(8) Uani 1 1 d . . . . .
H31 H 0.028965 0.206596 0.341326 0.050 Uiso 1 1 calc R U . . .
C32 C 0.07723(10) 0.1441(2) 0.2830(2) 0.0387(8) Uani 1 1 d . . . . .
H32 H 0.076356 0.089701 0.307939 0.046 Uiso 1 1 calc R U . . .
C33 C 0.11246(10) 0.3722(2) -0.21684(19) 0.0369(7) Uani 1 1 d . . . . .
H33A H 0.139616 0.349949 -0.222985 0.055 Uiso 1 1 calc R U . . .
H33B H 0.112407 0.431645 -0.231812 0.055 Uiso 1 1 calc R U . . .
H33C H 0.094158 0.342565 -0.257729 0.055 Uiso 1 1 calc R U . . .
C34 C 0.09896(8) 0.36081(17) -0.12157(17) 0.0228(5) Uani 1 1 d . . . . .
C35 C 0.05759(8) 0.36175(18) -0.10138(18) 0.0235(5) Uani 1 1 d . . . . .
C36 C 0.04426(8) 0.35750(18) -0.01232(19) 0.0244(5) Uani 1 1 d . . . . .
C37 C -0.00011(9) 0.3587(3) 0.0068(2) 0.0431(9) Uani 1 1 d . . . . .
H37A H -0.005358 0.398190 0.055409 0.065 Uiso 1 1 calc R U . . .
H37B H -0.008752 0.302904 0.024890 0.065 Uiso 1 1 calc R U . . .
H37C H -0.014969 0.375685 -0.047362 0.065 Uiso 1 1 calc R U . . .
C38 C 0.02780(8) 0.36369(19) -0.17704(19) 0.0264(6) Uani 1 1 d . . . . .
C39 C 0.01377(10) 0.2907(2) -0.2140(2) 0.0360(7) Uani 1 1 d . . . . .
H39 H 0.022933 0.239133 -0.190221 0.043 Uiso 1 1 calc R U . . .
C40 C 0.01367(12) 0.4371(2) -0.2141(3) 0.0510(11) Uani 1 1 d . . . . .
H40 H 0.022749 0.488715 -0.190071 0.061 Uiso 1 1 calc R U . . .
C43 C 0.12951(16) 0.8437(2) 0.1096(4) 0.0728(16) Uani 1 1 d D . . . .
C44 C 0.1284(2) 0.8320(3) 0.0200(4) 0.0786(18) Uani 1 1 d D . . . .
H44 H 0.102723 0.828753 -0.008259 0.094 Uiso 1 1 calc R U . . .
C45 C 0.1589(2) 0.8249(3) -0.0299(4) 0.0834(18) Uani 1 1 d D . . . .
H45 H 0.155377 0.816135 -0.092639 0.100 Uiso 1 1 calc R U . . .
C46 C 0.19499(19) 0.8296(3) 0.0048(4) 0.0740(15) Uani 1 1 d D . . . .
H46 H 0.217081 0.823751 -0.034223 0.089 Uiso 1 1 calc R U . . .
C47 C 0.20272(17) 0.8423(3) 0.0939(4) 0.0763(16) Uani 1 1 d D . . . .
H47 H 0.229352 0.846040 0.116993 0.092 Uiso 1 1 calc R U . . .
C48 C 0.1683(2) 0.8500(3) 0.1520(3) 0.0814(19) Uani 1 1 d D . . . .
H48 H 0.171254 0.858765 0.214869 0.098 Uiso 1 1 calc R U . . .
C49 C 0.0921(3) 0.8509(5) 0.1611(8) 0.189(6) Uani 1 1 d D . . . .
H49A H 0.088905 0.908463 0.181671 0.283 Uiso 1 1 calc R U . . .
H49B H 0.093447 0.813645 0.213163 0.283 Uiso 1 1 calc R U . . .
H49C H 0.069241 0.835487 0.122639 0.283 Uiso 1 1 calc R U . . .
C50 C 0.0106(5) 0.0446(9) 0.0148(11) 0.108(4) Uani 0.5 1 d D U P A -1
C51 C 0.0025(7) 0.0162(12) 0.0988(13) 0.125(4) Uani 0.5 1 d D U P A -1
H51 H 0.010372 0.046413 0.151041 0.150 Uiso 0.5 1 calc R U P A -1
C52 C -0.0167(5) -0.0556(10) 0.1040(13) 0.133(4) Uani 0.5 1 d D U P A -1
H52 H -0.022526 -0.079132 0.160844 0.159 Uiso 0.5 1 calc R U P A -1
C53 C -0.0277(5) -0.0936(11) 0.0307(14) 0.128(4) Uani 0.5 1 d D U P A -1
H53 H -0.041716 -0.144380 0.039575 0.154 Uiso 0.5 1 calc R U P A -1
C54 C -0.0221(5) -0.0713(11) -0.0607(12) 0.124(4) Uani 0.5 1 d D U P A -1
H54 H -0.032044 -0.102016 -0.110805 0.149 Uiso 0.5 1 calc R U P A -1
C55 C 0.0015(7) 0.0063(11) -0.0668(13) 0.113(4) Uani 0.5 1 d D U P A -1
H55 H 0.009815 0.028590 -0.122637 0.135 Uiso 0.5 1 calc R U P A -1
C56 C 0.0290(4) 0.1292(9) 0.0204(13) 0.118(5) Uani 0.5 1 d D U P A -1
H56A H 0.056623 0.126715 -0.000730 0.177 Uiso 0.5 1 calc R U P A -1
H56B H 0.028894 0.148438 0.082852 0.177 Uiso 0.5 1 calc R U P A -1
H56C H 0.013493 0.167936 -0.017234 0.177 Uiso 0.5 1 calc R U P A -1


_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 O2 2.2767(18) . ?
Tb1 O1 2.2894(17) . ?
Tb1 N12 2.462(2) . ?
Tb1 N2 2.516(2) . ?
Tb1 N10 2.523(2) . ?
Tb1 N6 2.525(2) . ?
Tb1 N8 2.539(2) . ?
Tb1 N4 2.570(2) . ?
O1 C34 1.267(3) . ?
O2 C36 1.278(3) . ?
B1 N3 1.530(4) . ?
B1 N7 1.543(4) . ?
B1 N1 1.558(4) . ?
B1 H1 1.0000 . ?
B2 N9 1.540(3) . ?
B2 N5 1.542(4) . ?
B2 N11 1.547(3) . ?
B2 H2 1.0000 . ?
N1 C32 1.308(4) . ?
N1 N2 1.381(3) . ?
N2 C30 1.336(4) . ?
N3 C26 1.347(3) . ?
N3 N4 1.370(3) . ?
N4 C24 1.335(3) . ?
N5 C17 1.344(3) . ?
N5 N6 1.372(3) . ?
N6 C15 1.335(3) . ?
N7 C29 1.349(4) . ?
N7 N8 1.374(3) . ?
N8 C27 1.345(4) . ?
N9 C18 1.354(3) . ?
N9 N10 1.361(3) . ?
N10 C20 1.337(3) . ?
N11 C21 1.344(3) . ?
N11 N12 1.363(3) . ?
N12 C23 1.340(3) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.369(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.506(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.418(4) . ?
C35 C36 1.407(4) . ?
C35 C38 1.492(4) . ?
C36 C37 1.513(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.374(4) . ?
C38 C40 1.382(4) . ?
C39 C39 1.402(6) 2_554 ?
C39 H39 0.9500 . ?
C40 C40 1.397(6) 2_554 ?
C40 H40 0.9500 . ?
C43 C44 1.347(8) . ?
C43 C48 1.435(8) . ?
C43 C49 1.479(8) . ?
C44 C45 1.276(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.306(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.364(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.455(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.362(16) . ?
C50 C55 1.392(15) . ?
C50 C56 1.493(15) . ?
C51 C52 1.324(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.298(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.424(16) . ?
C53 H53 0.9500 . ?
C54 C55 1.478(17) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 72.89(6) . . ?
O2 Tb1 N12 140.63(7) . . ?
O1 Tb1 N12 75.63(6) . . ?
O2 Tb1 N2 73.49(7) . . ?
O1 Tb1 N2 132.83(7) . . ?
N12 Tb1 N2 145.67(7) . . ?
O2 Tb1 N10 77.12(7) . . ?
O1 Tb1 N10 77.59(7) . . ?
N12 Tb1 N10 73.50(7) . . ?
N2 Tb1 N10 124.87(8) . . ?
O2 Tb1 N6 114.64(7) . . ?
O1 Tb1 N6 143.19(7) . . ?
N12 Tb1 N6 78.88(7) . . ?
N2 Tb1 N6 81.55(7) . . ?
N10 Tb1 N6 69.94(7) . . ?
O2 Tb1 N8 90.93(7) . . ?
O1 Tb1 N8 73.46(7) . . ?
N12 Tb1 N8 102.21(7) . . ?
N2 Tb1 N8 75.01(8) . . ?
N10 Tb1 N8 150.83(7) . . ?
N6 Tb1 N8 138.55(7) . . ?
O2 Tb1 N4 145.19(7) . . ?
O1 Tb1 N4 124.93(7) . . ?
N12 Tb1 N4 73.51(7) . . ?
N2 Tb1 N4 73.51(7) . . ?
N10 Tb1 N4 132.36(7) . . ?
N6 Tb1 N4 70.72(7) . . ?
N8 Tb1 N4 70.07(7) . . ?
C34 O1 Tb1 138.07(17) . . ?
C36 O2 Tb1 137.42(18) . . ?
N3 B1 N7 108.4(2) . . ?
N3 B1 N1 110.4(2) . . ?
N7 B1 N1 111.1(2) . . ?
N3 B1 H1 109.0 . . ?
N7 B1 H1 109.0 . . ?
N1 B1 H1 109.0 . . ?
N9 B2 N5 108.0(2) . . ?
N9 B2 N11 110.0(2) . . ?
N5 B2 N11 110.2(2) . . ?
N9 B2 H2 109.5 . . ?
N5 B2 H2 109.5 . . ?
N11 B2 H2 109.5 . . ?
C32 N1 N2 110.6(2) . . ?
C32 N1 B1 130.0(3) . . ?
N2 N1 B1 119.3(2) . . ?
C30 N2 N1 104.9(2) . . ?
C30 N2 Tb1 128.7(2) . . ?
N1 N2 Tb1 126.23(16) . . ?
C26 N3 N4 109.6(2) . . ?
C26 N3 B1 129.5(2) . . ?
N4 N3 B1 120.9(2) . . ?
C24 N4 N3 105.9(2) . . ?
C24 N4 Tb1 129.60(18) . . ?
N3 N4 Tb1 124.07(16) . . ?
C17 N5 N6 110.2(2) . . ?
C17 N5 B2 127.6(2) . . ?
N6 N5 B2 122.17(19) . . ?
C15 N6 N5 105.7(2) . . ?
C15 N6 Tb1 131.01(19) . . ?
N5 N6 Tb1 121.37(14) . . ?
C29 N7 N8 109.6(2) . . ?
C29 N7 B1 127.7(3) . . ?
N8 N7 B1 122.2(2) . . ?
C27 N8 N7 105.5(2) . . ?
C27 N8 Tb1 130.7(2) . . ?
N7 N8 Tb1 123.62(17) . . ?
C18 N9 N10 110.1(2) . . ?
C18 N9 B2 128.4(2) . . ?
N10 N9 B2 121.5(2) . . ?
C20 N10 N9 105.8(2) . . ?
C20 N10 Tb1 130.91(18) . . ?
N9 N10 Tb1 123.25(15) . . ?
C21 N11 N12 109.7(2) . . ?
C21 N11 B2 129.3(2) . . ?
N12 N11 B2 121.0(2) . . ?
C23 N12 N11 106.0(2) . . ?
C23 N12 Tb1 128.80(17) . . ?
N11 N12 Tb1 124.78(15) . . ?
N6 C15 C16 111.0(3) . . ?
N6 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
C17 C16 C15 105.0(2) . . ?
C17 C16 H16 127.5 . . ?
C15 C16 H16 127.5 . . ?
N5 C17 C16 108.2(2) . . ?
N5 C17 H17 125.9 . . ?
C16 C17 H17 125.9 . . ?
N9 C18 C19 108.1(2) . . ?
N9 C18 H18 126.0 . . ?
C19 C18 H18 126.0 . . ?
C18 C19 C20 105.0(2) . . ?
C18 C19 H19 127.5 . . ?
C20 C19 H19 127.5 . . ?
N10 C20 C19 111.1(2) . . ?
N10 C20 H20 124.4 . . ?
C19 C20 H20 124.4 . . ?
N11 C21 C22 108.8(2) . . ?
N11 C21 H21 125.6 . . ?
C22 C21 H21 125.6 . . ?
C21 C22 C23 104.4(2) . . ?
C21 C22 H22 127.8 . . ?
C23 C22 H22 127.8 . . ?
N12 C23 C22 111.1(2) . . ?
N12 C23 H23 124.5 . . ?
C22 C23 H23 124.5 . . ?
N4 C24 C25 111.2(3) . . ?
N4 C24 H24 124.4 . . ?
C25 C24 H24 124.4 . . ?
C26 C25 C24 104.3(2) . . ?
C26 C25 H25 127.9 . . ?
C24 C25 H25 127.9 . . ?
N3 C26 C25 109.1(2) . . ?
N3 C26 H26 125.5 . . ?
C25 C26 H26 125.5 . . ?
N8 C27 C28 111.0(3) . . ?
N8 C27 H27 124.5 . . ?
C28 C27 H27 124.5 . . ?
C29 C28 C27 105.0(3) . . ?
C29 C28 H28 127.5 . . ?
C27 C28 H28 127.5 . . ?
N7 C29 C28 108.8(3) . . ?
N7 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
N2 C30 C31 110.9(3) . . ?
N2 C30 H30 124.6 . . ?
C31 C30 H30 124.6 . . ?
C32 C31 C30 104.5(3) . . ?
C32 C31 H31 127.7 . . ?
C30 C31 H31 127.7 . . ?
N1 C32 C31 109.0(3) . . ?
N1 C32 H32 125.5 . . ?
C31 C32 H32 125.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 C35 124.4(2) . . ?
O1 C34 C33 115.3(3) . . ?
C35 C34 C33 120.3(2) . . ?
C36 C35 C34 121.5(2) . . ?
C36 C35 C38 119.8(2) . . ?
C34 C35 C38 118.7(2) . . ?
O2 C36 C35 125.1(3) . . ?
O2 C36 C37 114.8(3) . . ?
C35 C36 C37 120.1(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 117.1(3) . . ?
C39 C38 C35 120.3(3) . . ?
C40 C38 C35 122.6(3) . . ?
C38 C39 C39 121.47(17) . 2_554 ?
C38 C39 H39 119.3 . . ?
C39 C39 H39 119.3 2_554 . ?
C38 C40 C40 121.40(17) . 2_554 ?
C38 C40 H40 119.3 . . ?
C40 C40 H40 119.3 2_554 . ?
C44 C43 C48 117.3(5) . . ?
C44 C43 C49 120.8(8) . . ?
C48 C43 C49 121.9(8) . . ?
C45 C44 C43 125.4(6) . . ?
C45 C44 H44 117.3 . . ?
C43 C44 H44 117.3 . . ?
C44 C45 C46 120.3(6) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 123.7(6) . . ?
C45 C46 H46 118.2 . . ?
C47 C46 H46 118.2 . . ?
C46 C47 C48 116.8(5) . . ?
C46 C47 H47 121.6 . . ?
C48 C47 H47 121.6 . . ?
C43 C48 C47 116.6(5) . . ?
C43 C48 H48 121.7 . . ?
C47 C48 H48 121.7 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 127.7(15) . . ?
C51 C50 C56 109.9(14) . . ?
C55 C50 C56 122.4(15) . . ?
C52 C51 C50 116.6(17) . . ?
C52 C51 H51 121.7 . . ?
C50 C51 H51 121.7 . . ?
C53 C52 C51 119.5(18) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 130.2(19) . . ?
C52 C53 H53 114.9 . . ?
C54 C53 H53 114.9 . . ?
C53 C54 C55 110.4(16) . . ?
C53 C54 H54 124.8 . . ?
C55 C54 H54 124.8 . . ?
C50 C55 C54 115.4(16) . . ?
C50 C55 H55 122.3 . . ?
C54 C55 H55 122.3 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 B1 N1 C32 -121.7(3) . . . . ?
N7 B1 N1 C32 118.0(3) . . . . ?
N3 B1 N1 N2 59.3(3) . . . . ?
N7 B1 N1 N2 -61.1(3) . . . . ?
C32 N1 N2 C30 -0.5(3) . . . . ?
B1 N1 N2 C30 178.8(2) . . . . ?
C32 N1 N2 Tb1 -175.9(2) . . . . ?
B1 N1 N2 Tb1 3.3(3) . . . . ?
N7 B1 N3 C26 -123.1(3) . . . . ?
N1 B1 N3 C26 115.0(3) . . . . ?
N7 B1 N3 N4 56.2(3) . . . . ?
N1 B1 N3 N4 -65.7(3) . . . . ?
C26 N3 N4 C24 0.3(3) . . . . ?
B1 N3 N4 C24 -179.1(2) . . . . ?
C26 N3 N4 Tb1 -172.50(18) . . . . ?
B1 N3 N4 Tb1 8.1(3) . . . . ?
N9 B2 N5 C17 -126.2(3) . . . . ?
N11 B2 N5 C17 113.5(3) . . . . ?
N9 B2 N5 N6 51.7(3) . . . . ?
N11 B2 N5 N6 -68.5(3) . . . . ?
C17 N5 N6 C15 0.0(3) . . . . ?
B2 N5 N6 C15 -178.3(2) . . . . ?
C17 N5 N6 Tb1 -165.92(18) . . . . ?
B2 N5 N6 Tb1 15.8(3) . . . . ?
N3 B1 N7 C29 111.5(3) . . . . ?
N1 B1 N7 C29 -127.0(3) . . . . ?
N3 B1 N7 N8 -59.8(3) . . . . ?
N1 B1 N7 N8 61.7(3) . . . . ?
C29 N7 N8 C27 0.4(3) . . . . ?
B1 N7 N8 C27 173.1(3) . . . . ?
C29 N7 N8 Tb1 -176.11(19) . . . . ?
B1 N7 N8 Tb1 -3.4(3) . . . . ?
N5 B2 N9 C18 120.3(3) . . . . ?
N11 B2 N9 C18 -119.4(3) . . . . ?
N5 B2 N9 N10 -59.4(3) . . . . ?
N11 B2 N9 N10 60.9(3) . . . . ?
C18 N9 N10 C20 0.2(3) . . . . ?
B2 N9 N10 C20 179.9(2) . . . . ?
C18 N9 N10 Tb1 177.41(16) . . . . ?
B2 N9 N10 Tb1 -2.8(3) . . . . ?
N9 B2 N11 C21 123.8(3) . . . . ?
N5 B2 N11 C21 -117.2(3) . . . . ?
N9 B2 N11 N12 -55.3(3) . . . . ?
N5 B2 N11 N12 63.7(3) . . . . ?
C21 N11 N12 C23 -0.4(3) . . . . ?
B2 N11 N12 C23 178.8(2) . . . . ?
C21 N11 N12 Tb1 172.84(17) . . . . ?
B2 N11 N12 Tb1 -7.9(3) . . . . ?
N5 N6 C15 C16 -0.1(3) . . . . ?
Tb1 N6 C15 C16 163.8(2) . . . . ?
N6 C15 C16 C17 0.2(4) . . . . ?
N6 N5 C17 C16 0.2(3) . . . . ?
B2 N5 C17 C16 178.3(3) . . . . ?
C15 C16 C17 N5 -0.3(4) . . . . ?
N10 N9 C18 C19 -0.3(3) . . . . ?
B2 N9 C18 C19 -180.0(2) . . . . ?
N9 C18 C19 C20 0.2(3) . . . . ?
N9 N10 C20 C19 -0.1(3) . . . . ?
Tb1 N10 C20 C19 -176.98(18) . . . . ?
C18 C19 C20 N10 -0.1(3) . . . . ?
N12 N11 C21 C22 0.1(3) . . . . ?
B2 N11 C21 C22 -179.1(2) . . . . ?
N11 C21 C22 C23 0.3(3) . . . . ?
N11 N12 C23 C22 0.6(3) . . . . ?
Tb1 N12 C23 C22 -172.28(18) . . . . ?
C21 C22 C23 N12 -0.6(3) . . . . ?
N3 N4 C24 C25 -0.2(3) . . . . ?
Tb1 N4 C24 C25 172.01(18) . . . . ?
N4 C24 C25 C26 0.1(3) . . . . ?
N4 N3 C26 C25 -0.2(3) . . . . ?
B1 N3 C26 C25 179.1(3) . . . . ?
C24 C25 C26 N3 0.1(3) . . . . ?
N7 N8 C27 C28 -0.5(4) . . . . ?
Tb1 N8 C27 C28 175.7(2) . . . . ?
N8 C27 C28 C29 0.3(4) . . . . ?
N8 N7 C29 C28 -0.2(4) . . . . ?
B1 N7 C29 C28 -172.4(3) . . . . ?
C27 C28 C29 N7 0.0(4) . . . . ?
N1 N2 C30 C31 0.4(3) . . . . ?
Tb1 N2 C30 C31 175.8(2) . . . . ?
N2 C30 C31 C32 -0.2(4) . . . . ?
N2 N1 C32 C31 0.3(4) . . . . ?
B1 N1 C32 C31 -178.8(3) . . . . ?
C30 C31 C32 N1 -0.1(4) . . . . ?
Tb1 O1 C34 C35 -5.5(4) . . . . ?
Tb1 O1 C34 C33 175.1(2) . . . . ?
O1 C34 C35 C36 5.5(4) . . . . ?
C33 C34 C35 C36 -175.2(3) . . . . ?
O1 C34 C35 C38 -171.9(3) . . . . ?
C33 C34 C35 C38 7.4(4) . . . . ?
Tb1 O2 C36 C35 -9.4(5) . . . . ?
Tb1 O2 C36 C37 172.0(2) . . . . ?
C34 C35 C36 O2 1.4(5) . . . . ?
C38 C35 C36 O2 178.8(3) . . . . ?
C34 C35 C36 C37 180.0(3) . . . . ?
C38 C35 C36 C37 -2.6(4) . . . . ?
C36 C35 C38 C39 -88.1(4) . . . . ?
C34 C35 C38 C39 89.3(4) . . . . ?
C36 C35 C38 C40 93.1(4) . . . . ?
C34 C35 C38 C40 -89.5(4) . . . . ?
C40 C38 C39 C39 -0.2(6) . . . 2_554 ?
C35 C38 C39 C39 -179.0(4) . . . 2_554 ?
C39 C38 C40 C40 0.0(8) . . . 2_554 ?
C35 C38 C40 C40 178.8(5) . . . 2_554 ?
C48 C43 C44 C45 1.1(7) . . . . ?
C49 C43 C44 C45 -179.9(5) . . . . ?
C43 C44 C45 C46 -0.7(8) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C44 C43 C48 C47 -0.6(6) . . . . ?
C49 C43 C48 C47 -179.6(5) . . . . ?
C46 C47 C48 C43 -0.2(6) . . . . ?
C55 C50 C51 C52 -1(4) . . . . ?
C56 C50 C51 C52 174.9(15) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C51 C50 C55 C54 4(4) . . . . ?
C56 C50 C55 C54 -171.1(14) . . . . ?
C53 C54 C55 C50 -5(3) . . . . ?

_refine_diff_density_max         2.417
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_quest15mz031_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1979780'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 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         ?
_chemical_formula_sum            'C29 H31 B2 N12 O2 Tb'
_chemical_formula_weight         760.20

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           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                   15.7398(9)
_cell_length_b                   23.0751(10)
_cell_length_c                   11.3694(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.416(3)
_cell_angle_gamma                90
_cell_volume                     3844.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.6108
_cell_measurement_theta_max      33.1110

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.880
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37151
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.611
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3937
_reflns_number_gt                3391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex2 v2014.1-1 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev656 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;         
The structure contains two symmetry dependent solvent accessible voids of 462 
Ang3 each. No interpretable electron density was found in the solvent accessible 
voids and the  cif and fcf files were thus corrected for using reverse Fourier 
transform methods using the SQUEEZE routine (P. van der Sluis & A.L. Spek 
(1990). Acta Cryst. A46, 194-201) as implemented in the program Platon 
(100M-Version 130713). The resultant files were used in the further
refinement. (The FAB file with details of the Squeeze results is appended 
to this cif file). The Squeeze procedure corrected for 71 electrons within 
each of the he solvent accesible voids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3937
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1501(3) 0.03334(19) 0.4347(5) 0.0331(10) Uani 1 1 d . . . . .
H1A H 0.1264 -0.0030 0.4551 0.050 Uiso 1 1 calc R U . . .
H1B H 0.1790 0.0559 0.5121 0.050 Uiso 1 1 calc R U . . .
H1C H 0.1952 0.0248 0.3963 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0726(3) 0.06780(17) 0.3430(4) 0.0216(9) Uani 1 1 d . . . . .
C3 C 0.0000 0.0376(2) 0.2500 0.0221(12) Uani 1 2 d S T P . .
C4 C 0.0000 -0.0276(2) 0.2500 0.0213(12) Uani 1 2 d S T P . .
C5 C -0.0374(3) -0.05838(19) 0.3239(5) 0.0333(11) Uani 1 1 d . . . . .
H5 H -0.0638 -0.0379 0.3746 0.040 Uiso 1 1 calc R U . . .
C6 C -0.0371(3) -0.1184(2) 0.3257(5) 0.0374(11) Uani 1 1 d . . . . .
H6 H -0.0621 -0.1390 0.3779 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0000 -0.1479(3) 0.2500 0.0411(18) Uani 1 2 d S T P . .
H7 H 0.0000 -0.1891 0.2500 0.049 Uiso 1 2 calc R U P . .
C8 C 0.1585(3) 0.12904(19) 0.1405(5) 0.0291(10) Uani 1 1 d . . . . .
H8 H 0.1619 0.0966 0.1935 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2040(3) 0.1329(2) 0.0573(5) 0.0321(11) Uani 1 1 d . . . . .
H9 H 0.2434 0.1050 0.0426 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1795(3) 0.1861(2) 0.0007(4) 0.0264(10) Uani 1 1 d . . . . .
H10 H 0.1997 0.2023 -0.0615 0.032 Uiso 1 1 calc R U . . .
C11 C -0.1596(3) 0.22948(18) -0.0494(4) 0.0228(9) Uani 1 1 d . . . . .
H11 H -0.2053 0.2098 -0.0286 0.027 Uiso 1 1 calc R U . . .
C12 C -0.1753(3) 0.25880(19) -0.1615(4) 0.0274(9) Uani 1 1 d . . . . .
H12 H -0.2317 0.2635 -0.2303 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0900(3) 0.2799(2) -0.1507(4) 0.0284(10) Uani 1 1 d . . . . .
H13 H -0.0769 0.3022 -0.2124 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1202(3) 0.33550(17) 0.3243(4) 0.0242(9) Uani 1 1 d . . . . .
H14 H 0.1186 0.3356 0.4070 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1531(3) 0.38091(19) 0.2719(4) 0.0314(10) Uani 1 1 d . . . . .
H15 H 0.1768 0.4170 0.3097 0.038 Uiso 1 1 calc R U . . .
C16 C 0.1436(3) 0.36183(18) 0.1538(5) 0.0301(10) Uani 1 1 d . . . . .
H16 H 0.1607 0.3828 0.0940 0.036 Uiso 1 1 calc R U . . .
B1 B 0.0765(3) 0.2712(2) 0.0155(5) 0.0219(10) Uani 1 1 d . . . . .
H1 H 0.0959 0.2905 -0.0494 0.026 Uiso 1 1 calc R U . . .
N1 N 0.1095(2) 0.17623(15) 0.1375(3) 0.0224(7) Uani 1 1 d . . . . .
N2 N 0.1224(2) 0.21109(14) 0.0483(3) 0.0208(7) Uani 1 1 d . . . . .
N3 N -0.0713(2) 0.23248(14) 0.0262(3) 0.0206(7) Uani 1 1 d . . . . .
N4 N -0.0292(2) 0.26342(14) -0.0376(3) 0.0216(7) Uani 1 1 d . . . . .
N5 N 0.0918(2) 0.29235(13) 0.2431(3) 0.0195(7) Uani 1 1 d . . . . .
N6 N 0.1059(2) 0.30833(14) 0.1360(3) 0.0206(7) Uani 1 1 d . . . . .
O1 O 0.07935(18) 0.12203(12) 0.3528(3) 0.0230(6) Uani 1 1 d . . . . .
Tb1 Tb 0.0000 0.20109(2) 0.2500 0.01986(12) 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
C1 C2 1.509(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.257(5) . ?
C2 C3 1.424(5) . ?
C3 C2 1.424(5) 2 ?
C3 C4 1.505(7) . ?
C4 C5 1.385(5) . ?
C4 C5 1.385(5) 2 ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C6 1.383(6) 2 ?
C7 H7 0.9500 . ?
C8 N1 1.328(5) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.338(5) . ?
C10 H10 0.9500 . ?
C11 N3 1.342(5) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9500 . ?
C13 N4 1.348(6) . ?
C13 H13 0.9500 . ?
C14 N5 1.321(5) . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(7) . ?
C15 H15 0.9500 . ?
C16 N6 1.352(5) . ?
C16 H16 0.9500 . ?
B1 N6 1.537(6) . ?
B1 N2 1.545(6) . ?
B1 N4 1.559(5) . ?
B1 H1 1.0000 . ?
N1 N2 1.367(5) . ?
N1 Tb1 2.559(3) . ?
N3 N4 1.352(4) . ?
N3 Tb1 2.485(3) . ?
N5 N6 1.366(5) . ?
N5 Tb1 2.571(3) . ?
O1 Tb1 2.278(3) . ?
Tb1 O1 2.278(3) 2 ?
Tb1 N3 2.485(3) 2 ?
Tb1 N1 2.559(3) 2 ?
Tb1 N5 2.571(3) 2 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.8(4) . . ?
O1 C2 C1 116.3(4) . . ?
C3 C2 C1 118.9(4) . . ?
C2 C3 C2 121.5(5) 2 . ?
C2 C3 C4 119.3(2) 2 . ?
C2 C3 C4 119.3(2) . . ?
C5 C4 C5 118.3(5) . 2 ?
C5 C4 C3 120.9(3) . . ?
C5 C4 C3 120.9(3) 2 . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C6 121.0(6) 2 . ?
C6 C7 H7 119.5 2 . ?
C6 C7 H7 119.5 . . ?
N1 C8 C9 111.8(4) . . ?
N1 C8 H8 124.1 . . ?
C9 C8 H8 124.1 . . ?
C10 C9 C8 104.6(4) . . ?
C10 C9 H9 127.7 . . ?
C8 C9 H9 127.7 . . ?
N2 C10 C9 108.1(4) . . ?
N2 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
N3 C11 C12 111.1(4) . . ?
N3 C11 H11 124.5 . . ?
C12 C11 H11 124.5 . . ?
C11 C12 C13 104.4(4) . . ?
C11 C12 H12 127.8 . . ?
C13 C12 H12 127.8 . . ?
N4 C13 C12 108.2(4) . . ?
N4 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
N5 C14 C15 110.6(4) . . ?
N5 C14 H14 124.7 . . ?
C15 C14 H14 124.7 . . ?
C16 C15 C14 104.6(4) . . ?
C16 C15 H15 127.7 . . ?
C14 C15 H15 127.7 . . ?
N6 C16 C15 109.0(4) . . ?
N6 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
N6 B1 N2 108.9(4) . . ?
N6 B1 N4 109.9(3) . . ?
N2 B1 N4 109.2(3) . . ?
N6 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
N4 B1 H1 109.6 . . ?
C8 N1 N2 105.0(3) . . ?
C8 N1 Tb1 131.5(3) . . ?
N2 N1 Tb1 123.3(2) . . ?
C10 N2 N1 110.5(3) . . ?
C10 N2 B1 127.9(4) . . ?
N1 N2 B1 121.6(3) . . ?
C11 N3 N4 106.3(3) . . ?
C11 N3 Tb1 128.0(3) . . ?
N4 N3 Tb1 125.2(2) . . ?
C13 N4 N3 110.1(3) . . ?
C13 N4 B1 128.6(3) . . ?
N3 N4 B1 121.1(3) . . ?
C14 N5 N6 107.2(3) . . ?
C14 N5 Tb1 130.3(3) . . ?
N6 N5 Tb1 121.7(2) . . ?
C16 N6 N5 108.6(3) . . ?
C16 N6 B1 128.0(4) . . ?
N5 N6 B1 123.3(3) . . ?
C2 O1 Tb1 137.7(3) . . ?
O1 Tb1 O1 73.56(14) . 2 ?
O1 Tb1 N3 135.81(10) . . ?
O1 Tb1 N3 75.52(10) 2 . ?
O1 Tb1 N3 75.52(10) . 2 ?
O1 Tb1 N3 135.81(10) 2 2 ?
N3 Tb1 N3 146.10(15) . 2 ?
O1 Tb1 N1 84.68(10) . 2 ?
O1 Tb1 N1 74.55(10) 2 2 ?
N3 Tb1 N1 116.25(10) . 2 ?
N3 Tb1 N1 71.84(10) 2 2 ?
O1 Tb1 N1 74.55(10) . . ?
O1 Tb1 N1 84.68(10) 2 . ?
N3 Tb1 N1 71.84(10) . . ?
N3 Tb1 N1 116.25(10) 2 . ?
N1 Tb1 N1 154.09(15) 2 . ?
O1 Tb1 N5 148.13(10) . 2 ?
O1 Tb1 N5 117.57(10) 2 2 ?
N3 Tb1 N5 75.16(11) . 2 ?
N3 Tb1 N5 77.21(11) 2 2 ?
N1 Tb1 N5 71.32(11) 2 2 ?
N1 Tb1 N5 133.44(11) . 2 ?
O1 Tb1 N5 117.57(10) . . ?
O1 Tb1 N5 148.13(10) 2 . ?
N3 Tb1 N5 77.21(11) . . ?
N3 Tb1 N5 75.16(11) 2 . ?
N1 Tb1 N5 133.44(11) 2 . ?
N1 Tb1 N5 71.32(11) . . ?
N5 Tb1 N5 70.01(15) 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
O1 C2 C3 C2 0.6(3) . . . 2 ?
C1 C2 C3 C2 -176.8(4) . . . 2 ?
O1 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C3 C4 3.2(4) . . . . ?
C2 C3 C4 C5 -93.6(3) 2 . . . ?
C2 C3 C4 C5 86.4(3) . . . . ?
C2 C3 C4 C5 86.4(3) 2 . . 2 ?
C2 C3 C4 C5 -93.6(3) . . . 2 ?
C5 C4 C5 C6 0.6(4) 2 . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C6 C7 C6 0.5(3) . . . 2 ?
N1 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 N2 -0.5(5) . . . . ?
N3 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 N4 -0.2(5) . . . . ?
N5 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 N6 0.8(5) . . . . ?
C9 C8 N1 N2 1.1(5) . . . . ?
C9 C8 N1 Tb1 175.9(3) . . . . ?
C9 C10 N2 N1 1.2(5) . . . . ?
C9 C10 N2 B1 179.6(4) . . . . ?
C8 N1 N2 C10 -1.4(5) . . . . ?
Tb1 N1 N2 C10 -176.7(3) . . . . ?
C8 N1 N2 B1 -179.9(4) . . . . ?
Tb1 N1 N2 B1 4.8(5) . . . . ?
N6 B1 N2 C10 -120.1(4) . . . . ?
N4 B1 N2 C10 119.9(4) . . . . ?
N6 B1 N2 N1 58.2(4) . . . . ?
N4 B1 N2 N1 -61.9(5) . . . . ?
C12 C11 N3 N4 -0.6(5) . . . . ?
C12 C11 N3 Tb1 171.2(3) . . . . ?
C12 C13 N4 N3 -0.2(5) . . . . ?
C12 C13 N4 B1 174.1(4) . . . . ?
C11 N3 N4 C13 0.5(4) . . . . ?
Tb1 N3 N4 C13 -171.6(3) . . . . ?
C11 N3 N4 B1 -174.3(3) . . . . ?
Tb1 N3 N4 B1 13.6(5) . . . . ?
N6 B1 N4 C13 119.1(4) . . . . ?
N2 B1 N4 C13 -121.5(4) . . . . ?
N6 B1 N4 N3 -67.1(5) . . . . ?
N2 B1 N4 N3 52.3(5) . . . . ?
C15 C14 N5 N6 0.4(5) . . . . ?
C15 C14 N5 Tb1 -169.1(3) . . . . ?
C15 C16 N6 N5 -0.6(5) . . . . ?
C15 C16 N6 B1 175.6(4) . . . . ?
C14 N5 N6 C16 0.1(4) . . . . ?
Tb1 N5 N6 C16 170.8(3) . . . . ?
C14 N5 N6 B1 -176.3(4) . . . . ?
Tb1 N5 N6 B1 -5.6(5) . . . . ?
N2 B1 N6 C16 126.5(4) . . . . ?
N4 B1 N6 C16 -113.9(4) . . . . ?
N2 B1 N6 N5 -57.8(5) . . . . ?
N4 B1 N6 N5 61.8(5) . . . . ?
C3 C2 O1 Tb1 -1.3(6) . . . . ?
C1 C2 O1 Tb1 176.1(3) . . . . ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.129



####################################################################### 
# 
# 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_12mf001_0m
_database_code_depnum_ccdc_archive 'CCDC 1979782'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67.10 H96.05 B4 N24 O4 Tb2'
_chemical_formula_weight         1664.07

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                   15.4693(12)
_cell_length_b                   15.8266(12)
_cell_length_c                   18.8399(14)
_cell_angle_alpha                68.3610(10)
_cell_angle_beta                 69.3610(10)
_cell_angle_gamma                69.3760(10)
_cell_volume                     3879.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.4061
_cell_measurement_theta_max      31.3900

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1697
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.869
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_T_max  1
_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            83960
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         31.931
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24264
_reflns_number_gt                20245
_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       'SAINT V7.66A (Bruker, 2011)'
_computing_data_reduction        'SAINT V7.66A (Bruker, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A hexane molecule is disordered across an inversion center. A methyl 
cylcopentane molecule is disordered by inversion, and a third solvate 
occupied site was refined as disordered between two cylcopentane and 
one hexane moieties. 

Hexane bond distances and C-CH3 distances of methyl cylcopentane were 
restrained to target values (1.55(2) and 1.53(2) Angstrom respectively). 
Equivalent disordered moieties were restrained to have similar geometries. 
ADPs of methyl atoms related by inversion symmetry were constarined to 
be identical. Uij components of ADPs for disordered atoms closer to each 
other than 2.0 Angstrom were restrained to be similar. Subject to these 
conditions the occupancy ratio refined to 0.534(9) to 0.466(9) for the 
methyl cylcopentane molecule and occupancies refined to 0.342(6), 
0.250(6) and 0.420(6) for the two methyl cylcopentane and hexane moiety. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+5.1099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24264
_refine_ls_number_parameters     1081
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72022(17) 0.00148(17) 0.19743(14) 0.0239(4) Uani 1 1 d . . . . .
H1 H 0.756025 -0.017277 0.235033 0.029 Uiso 1 1 calc R U . . .
C2 C 0.65862(18) -0.04715(18) 0.20033(15) 0.0283(5) Uani 1 1 d . . . . .
H2 H 0.644493 -0.103052 0.238385 0.034 Uiso 1 1 calc R U . . .
C3 C 0.62321(17) 0.00472(18) 0.13531(15) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.578596 -0.009303 0.120068 0.031 Uiso 1 1 calc R U . . .
C4 C 0.88472(17) 0.17306(17) -0.09766(13) 0.0234(4) Uani 1 1 d . . . . .
H4 H 0.945558 0.181763 -0.105766 0.028 Uiso 1 1 calc R U . . .
C5 C 0.85446(18) 0.1638(2) -0.15520(14) 0.0289(5) Uani 1 1 d . . . . .
H5 H 0.888901 0.164935 -0.208299 0.035 Uiso 1 1 calc R U . . .
C6 C 0.76329(18) 0.1526(2) -0.11779(15) 0.0310(5) Uani 1 1 d . . . . .
H6 H 0.722670 0.144077 -0.141067 0.037 Uiso 1 1 calc R U . . .
C7 C 0.58035(17) 0.36665(17) 0.08116(15) 0.0268(5) Uani 1 1 d . . . . .
H7 H 0.590404 0.405509 0.104197 0.032 Uiso 1 1 calc R U . . .
C8 C 0.50066(18) 0.38703(18) 0.05357(16) 0.0315(5) Uani 1 1 d . . . . .
H8 H 0.447569 0.440583 0.053610 0.038 Uiso 1 1 calc R U . . .
C9 C 0.51632(17) 0.31196(19) 0.02626(15) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.474542 0.304126 0.003701 0.035 Uiso 1 1 calc R U . . .
C10 C 0.77014(19) 0.40119(19) -0.07943(15) 0.0295(5) Uani 1 1 d . . . . .
H10 H 0.708563 0.395107 -0.072638 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8162(2) 0.4624(2) -0.14410(15) 0.0343(6) Uani 1 1 d . . . . .
H11 H 0.793356 0.505012 -0.188445 0.041 Uiso 1 1 calc R U . . .
C12 C 0.9022(2) 0.44744(19) -0.12949(15) 0.0305(5) Uani 1 1 d . . . . .
H12 H 0.950654 0.478860 -0.162691 0.037 Uiso 1 1 calc R U . . .
C13 C 1.03335(16) 0.08460(17) 0.02362(13) 0.0218(4) Uani 1 1 d . . . . .
H13 H 1.014658 0.027337 0.049736 0.026 Uiso 1 1 calc R U . . .
C14 C 1.12337(18) 0.0916(2) -0.02617(15) 0.0297(5) Uani 1 1 d . . . . .
H14 H 1.176281 0.042313 -0.040651 0.036 Uiso 1 1 calc R U . . .
C15 C 1.11815(18) 0.1862(2) -0.04957(15) 0.0296(5) Uani 1 1 d . . . . .
H15 H 1.168506 0.214437 -0.083916 0.036 Uiso 1 1 calc R U . . .
C16 C 0.86344(19) 0.33990(18) 0.18254(15) 0.0274(5) Uani 1 1 d . . . . .
H16 H 0.817362 0.323272 0.230782 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9222(2) 0.39701(19) 0.16852(16) 0.0321(6) Uani 1 1 d . . . . .
H17 H 0.923916 0.426169 0.203783 0.038 Uiso 1 1 calc R U . . .
C18 C 0.97679(18) 0.40176(17) 0.09259(15) 0.0269(5) Uani 1 1 d . . . . .
H18 H 1.024253 0.435812 0.065071 0.032 Uiso 1 1 calc R U . . .
C19 C 0.63086(17) -0.0374(2) 0.83771(14) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.656458 -0.102867 0.842920 0.033 Uiso 1 1 calc R U . . .
C20 C 0.58910(18) 0.0017(2) 0.90103(15) 0.0312(6) Uani 1 1 d . . . . .
H20 H 0.581437 -0.030114 0.955719 0.037 Uiso 1 1 calc R U . . .
C21 C 0.56174(17) 0.0959(2) 0.86681(15) 0.0301(5) Uani 1 1 d . . . . .
H21 H 0.530376 0.142771 0.894172 0.036 Uiso 1 1 calc R U . . .
C22 C 0.50437(19) 0.1587(2) 0.58146(16) 0.0322(6) Uani 1 1 d . . . . .
H22 H 0.510685 0.124771 0.546717 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4271(2) 0.2335(2) 0.59795(18) 0.0410(7) Uani 1 1 d . . . . .
H23 H 0.372185 0.259855 0.577735 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4482(2) 0.2606(2) 0.64995(18) 0.0374(6) Uani 1 1 d . . . . .
H24 H 0.409325 0.310552 0.672664 0.045 Uiso 1 1 calc R U . . .
C25 C 0.8293(2) 0.1873(2) 0.60780(16) 0.0330(6) Uani 1 1 d . . . . .
H25 H 0.886504 0.160047 0.574478 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8170(2) 0.2635(2) 0.63334(19) 0.0441(7) Uani 1 1 d . . . . .
H26 H 0.862684 0.296984 0.622272 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7238(2) 0.2800(2) 0.67832(19) 0.0415(7) Uani 1 1 d . . . . .
H27 H 0.692775 0.328285 0.704120 0.050 Uiso 1 1 calc R U . . .
C28 C 0.56734(18) -0.12378(19) 0.72080(14) 0.0266(5) Uani 1 1 d . . . . .
H28 H 0.517303 -0.074505 0.701574 0.032 Uiso 1 1 calc R U . . .
C29 C 0.55608(19) -0.2097(2) 0.77513(15) 0.0320(5) Uani 1 1 d . . . . .
H29 H 0.499066 -0.230366 0.799371 0.038 Uiso 1 1 calc R U . . .
C30 C 0.64608(19) -0.25801(19) 0.78587(15) 0.0309(5) Uani 1 1 d . . . . .
H30 H 0.662482 -0.319508 0.819851 0.037 Uiso 1 1 calc R U . . .
C31 C 0.89887(18) -0.14148(19) 0.51537(15) 0.0288(5) Uani 1 1 d . . . . .
H31 H 0.900662 -0.092916 0.467002 0.035 Uiso 1 1 calc R U . . .
C32 C 0.9501(2) -0.2349(2) 0.52191(17) 0.0361(6) Uani 1 1 d . . . . .
H32 H 0.991830 -0.262075 0.480698 0.043 Uiso 1 1 calc R U . . .
C33 C 0.92653(19) -0.2789(2) 0.60164(17) 0.0332(6) Uani 1 1 d . . . . .
H33 H 0.949987 -0.343674 0.626115 0.040 Uiso 1 1 calc R U . . .
C34 C 0.86254(17) -0.0330(2) 0.75613(14) 0.0285(5) Uani 1 1 d . . . . .
H34 H 0.860879 0.031331 0.743790 0.034 Uiso 1 1 calc R U . . .
C35 C 0.8989(2) -0.1047(2) 0.81642(16) 0.0385(7) Uani 1 1 d . . . . .
H35 H 0.926581 -0.099505 0.851858 0.046 Uiso 1 1 calc R U . . .
C36 C 0.8858(2) -0.1844(2) 0.81316(16) 0.0361(6) Uani 1 1 d . . . . .
H36 H 0.903229 -0.245808 0.846917 0.043 Uiso 1 1 calc R U . . .
C37 C 0.91381(18) -0.02431(17) 0.29933(13) 0.0255(5) Uani 1 1 d . . . . .
H37A H 0.955230 -0.054263 0.257549 0.038 Uiso 1 1 calc R U . . .
H37B H 0.873524 -0.065140 0.338687 0.038 Uiso 1 1 calc R U . . .
H37C H 0.953236 -0.014032 0.324726 0.038 Uiso 1 1 calc R U . . .
C38 C 0.85128(15) 0.06899(16) 0.26388(12) 0.0186(4) Uani 1 1 d . . . . .
C39 C 0.77724(15) 0.12022(16) 0.31439(12) 0.0192(4) Uani 1 1 d . . . . .
C40 C 0.71158(16) 0.20176(17) 0.28335(13) 0.0221(4) Uani 1 1 d . . . . .
C41 C 0.6323(2) 0.2554(2) 0.33759(16) 0.0392(7) Uani 1 1 d . . . . .
H41A H 0.653597 0.247699 0.383329 0.059 Uiso 1 1 calc R U . . .
H41B H 0.575833 0.230934 0.355586 0.059 Uiso 1 1 calc R U . . .
H41C H 0.616164 0.322228 0.308974 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6395(2) 0.0104(2) 0.41507(14) 0.0326(6) Uani 1 1 d . . . . .
H42A H 0.605872 0.067739 0.382084 0.049 Uiso 1 1 calc R U . . .
H42B H 0.592909 -0.021414 0.457220 0.049 Uiso 1 1 calc R U . . .
H42C H 0.682491 -0.031598 0.382546 0.049 Uiso 1 1 calc R U . . .
C43 C 0.69712(16) 0.03567(17) 0.45121(13) 0.0207(4) Uani 1 1 d . . . . .
C44 C 0.76740(15) 0.08510(16) 0.40162(12) 0.0191(4) Uani 1 1 d . . . . .
C45 C 0.82673(16) 0.10298(16) 0.43443(13) 0.0199(4) Uani 1 1 d . . . . .
C46 C 0.90304(18) 0.1542(2) 0.38229(14) 0.0287(5) Uani 1 1 d . . . . .
H46A H 0.911394 0.159265 0.326950 0.043 Uiso 1 1 calc R U . . .
H46B H 0.963433 0.119152 0.396948 0.043 Uiso 1 1 calc R U . . .
H46C H 0.883780 0.217222 0.389154 0.043 Uiso 1 1 calc R U . . .
C50 C 1.1204(6) 0.2554(6) -0.2782(5) 0.139(3) Uani 1 1 d . . . . .
H50A H 1.174952 0.216191 -0.308745 0.166 Uiso 1 1 calc R U . . .
H50B H 1.096952 0.213513 -0.225853 0.166 Uiso 1 1 calc R U . . .
C51 C 1.1559(5) 0.3275(6) -0.2666(4) 0.122(2) Uani 1 1 d . . . . .
H51A H 1.112325 0.347961 -0.219640 0.146 Uiso 1 1 calc R U . . .
H51B H 1.220182 0.297417 -0.256829 0.146 Uiso 1 1 calc R U . . .
C52 C 1.1604(8) 0.4058(8) -0.3322(6) 0.180(4) Uani 1 1 d . . . . .
H52A H 1.177058 0.451976 -0.318768 0.216 Uiso 1 1 calc R U . . .
H52B H 1.214105 0.385807 -0.375423 0.216 Uiso 1 1 calc R U . . .
C53 C 1.0813(7) 0.4519(5) -0.3617(7) 0.186(5) Uani 1 1 d . . . . .
H53A H 1.096631 0.502777 -0.410288 0.223 Uiso 1 1 calc R U . . .
H53B H 1.028785 0.480791 -0.322415 0.223 Uiso 1 1 calc R U . . .
C54 C 1.0497(7) 0.3837(6) -0.3802(6) 0.165(4) Uani 1 1 d . . . . .
H54A H 0.985486 0.414454 -0.390015 0.198 Uiso 1 1 calc R U . . .
H54B H 1.094237 0.369212 -0.429333 0.198 Uiso 1 1 calc R U . . .
C55 C 1.0461(6) 0.2967(5) -0.3181(5) 0.145(3) Uani 1 1 d . . . . .
H55A H 0.984570 0.307765 -0.278071 0.174 Uiso 1 1 calc R U . . .
H55B H 1.045354 0.249972 -0.341085 0.174 Uiso 1 1 calc R U . . .
C56 C 0.2974(8) 0.4078(7) -0.1250(6) 0.113(3) Uani 0.534(9) 1 d D U P A 1
H56 H 0.236166 0.428626 -0.140739 0.136 Uiso 0.534(9) 1 calc R U P A 1
C57 C 0.3213(7) 0.3101(7) -0.1166(6) 0.070(2) Uani 0.534(9) 1 d D U P A 1
H57A H 0.387189 0.289132 -0.147921 0.085 Uiso 0.534(9) 1 calc R U P A 1
H57B H 0.276690 0.295351 -0.134523 0.085 Uiso 0.534(9) 1 calc R U P A 1
C58 C 0.3122(6) 0.2595(6) -0.0235(6) 0.066(2) Uani 0.534(9) 1 d D U P A 1
H58A H 0.275141 0.211940 -0.003319 0.079 Uiso 0.534(9) 1 calc R U P A 1
H58B H 0.376017 0.228850 -0.012812 0.079 Uiso 0.534(9) 1 calc R U P A 1
C59 C 0.2570(10) 0.3450(8) 0.0155(6) 0.072(3) Uani 0.534(9) 1 d D U P A 1
H59A H 0.189380 0.343330 0.040936 0.086 Uiso 0.534(9) 1 calc R U P A 1
H59B H 0.286616 0.338956 0.056437 0.086 Uiso 0.534(9) 1 calc R U P A 1
C60 C 0.2621(7) 0.4390(7) -0.0492(6) 0.071(2) Uani 0.534(9) 1 d D U P A 1
H60A H 0.307767 0.467222 -0.045774 0.086 Uiso 0.534(9) 1 calc R U P A 1
H60B H 0.198569 0.484481 -0.045975 0.086 Uiso 0.534(9) 1 calc R U P A 1
C61 C 0.3589(9) 0.4633(10) -0.1998(8) 0.128(5) Uani 0.534(9) 1 d D U P A 1
H61A H 0.414462 0.419161 -0.223338 0.193 Uiso 0.534(9) 1 calc R U P A 1
H61B H 0.380478 0.504578 -0.185420 0.193 Uiso 0.534(9) 1 calc R U P A 1
H61C H 0.320627 0.501260 -0.238013 0.193 Uiso 0.534(9) 1 calc R U P A 1
C56B C 0.3480(9) 0.3907(8) -0.1272(6) 0.098(3) Uani 0.466(9) 1 d D U P A 2
H56B H 0.417057 0.386160 -0.136579 0.117 Uiso 0.466(9) 1 calc R U P A 2
C57B C 0.3421(8) 0.2893(8) -0.0905(7) 0.073(2) Uani 0.466(9) 1 d D U P A 2
H57C H 0.406458 0.247194 -0.087958 0.088 Uiso 0.466(9) 1 calc R U P A 2
H57D H 0.317139 0.271233 -0.123009 0.088 Uiso 0.466(9) 1 calc R U P A 2
C58B C 0.2720(8) 0.2793(8) -0.0030(6) 0.061(2) Uani 0.466(9) 1 d D U P A 2
H58C H 0.208783 0.275632 -0.001440 0.074 Uiso 0.466(9) 1 calc R U P A 2
H58D H 0.299858 0.223077 0.035628 0.074 Uiso 0.466(9) 1 calc R U P A 2
C59B C 0.2642(10) 0.3728(8) 0.0137(7) 0.061(2) Uani 0.466(9) 1 d D U P A 2
H59C H 0.197093 0.400978 0.038370 0.074 Uiso 0.466(9) 1 calc R U P A 2
H59D H 0.303645 0.359365 0.050021 0.074 Uiso 0.466(9) 1 calc R U P A 2
C60B C 0.2998(8) 0.4396(8) -0.0647(7) 0.067(2) Uani 0.466(9) 1 d D U P A 2
H60C H 0.245152 0.491647 -0.079827 0.080 Uiso 0.466(9) 1 calc R U P A 2
H60D H 0.344978 0.466928 -0.059455 0.080 Uiso 0.466(9) 1 calc R U P A 2
C61B C 0.3293(10) 0.4418(11) -0.2100(7) 0.100(4) Uani 0.466(9) 1 d D U P A 2
H61D H 0.389727 0.432759 -0.250557 0.150 Uiso 0.466(9) 1 calc R U P A 2
H61E H 0.301527 0.509090 -0.215000 0.150 Uiso 0.466(9) 1 calc R U P A 2
H61F H 0.284866 0.415826 -0.216946 0.150 Uiso 0.466(9) 1 calc R U P A 2
C62 C 0.3502(11) 0.4237(10) 0.3172(8) 0.094(2) Uani 0.342(6) 1 d D U P B 1
H62 H 0.333886 0.394424 0.286326 0.113 Uiso 0.342(6) 1 calc R U P B 1
C63 C 0.2479(11) 0.4924(10) 0.3474(10) 0.094(3) Uani 0.342(6) 1 d D U P B 1
H63A H 0.253693 0.535179 0.371862 0.113 Uiso 0.342(6) 1 calc R U P B 1
H63B H 0.215455 0.529522 0.304446 0.113 Uiso 0.342(6) 1 calc R U P B 1
C64 C 0.1988(12) 0.4184(12) 0.4075(12) 0.120(4) Uani 0.342(6) 1 d D U P B 1
H64A H 0.146890 0.416231 0.389537 0.144 Uiso 0.342(6) 1 calc R U P B 1
H64B H 0.170536 0.433565 0.458707 0.144 Uiso 0.342(6) 1 calc R U P B 1
C65 C 0.2819(12) 0.3115(11) 0.4182(11) 0.098(3) Uani 0.342(6) 1 d D U P B 1
H65A H 0.274912 0.274676 0.474381 0.117 Uiso 0.342(6) 1 calc R U P B 1
H65B H 0.278304 0.274034 0.387798 0.117 Uiso 0.342(6) 1 calc R U P B 1
C66 C 0.3714(11) 0.3436(12) 0.3844(11) 0.100(3) Uani 0.342(6) 1 d D U P B 1
H66A H 0.384515 0.362997 0.423105 0.149 Uiso 0.342(6) 1 calc R U P B 1
H66B H 0.426736 0.293695 0.367160 0.149 Uiso 0.342(6) 1 calc R U P B 1
C67 C 0.4087(13) 0.4898(12) 0.2510(9) 0.102(3) Uani 0.342(6) 1 d D U P B 1
H67A H 0.464379 0.452885 0.220238 0.154 Uiso 0.342(6) 1 calc R U P B 1
H67B H 0.430256 0.522243 0.274359 0.154 Uiso 0.342(6) 1 calc R U P B 1
H67C H 0.368787 0.536132 0.216231 0.154 Uiso 0.342(6) 1 calc R U P B 1
C62B C 0.3457(16) 0.3252(12) 0.3926(13) 0.085(3) Uani 0.250(6) 1 d D U P C 2
H62B H 0.395171 0.300846 0.348701 0.102 Uiso 0.250(6) 1 calc R U P C 2
C63B C 0.2622(17) 0.4007(15) 0.3581(16) 0.094(3) Uani 0.250(6) 1 d D U P C 2
H63C H 0.205947 0.418001 0.400794 0.112 Uiso 0.250(6) 1 calc R U P C 2
H63D H 0.242837 0.377678 0.325208 0.112 Uiso 0.250(6) 1 calc R U P C 2
C64B C 0.3081(18) 0.4879(14) 0.3057(13) 0.092(3) Uani 0.250(6) 1 d D U P C 2
H64C H 0.259668 0.548549 0.306974 0.110 Uiso 0.250(6) 1 calc R U P C 2
H64D H 0.336885 0.485858 0.250190 0.110 Uiso 0.250(6) 1 calc R U P C 2
C65B C 0.3903(17) 0.4725(15) 0.3492(14) 0.108(4) Uani 0.250(6) 1 d D U P C 2
H65C H 0.454421 0.466807 0.311691 0.130 Uiso 0.250(6) 1 calc R U P C 2
H65D H 0.376098 0.525393 0.371095 0.130 Uiso 0.250(6) 1 calc R U P C 2
C66B C 0.3849(18) 0.3822(15) 0.4140(13) 0.111(4) Uani 0.250(6) 1 d D U P C 2
H66C H 0.449454 0.346848 0.421731 0.167 Uiso 0.250(6) 1 calc R U P C 2
H66D H 0.343442 0.396299 0.464158 0.167 Uiso 0.250(6) 1 calc R U P C 2
C67B C 0.303(2) 0.2437(16) 0.4530(14) 0.070(3) Uani 0.250(6) 1 d D U P C 2
H67D H 0.238018 0.269462 0.482410 0.104 Uiso 0.250(6) 1 calc R U P C 2
H67E H 0.342759 0.206176 0.489821 0.104 Uiso 0.250(6) 1 calc R U P C 2
H67F H 0.299654 0.203818 0.425027 0.104 Uiso 0.250(6) 1 calc R U P C 2
C68 C 0.4140(10) 0.5673(7) 0.1876(6) 0.091(3) Uani 0.424(6) 1 d D U P D 3
H68A H 0.444789 0.565189 0.132836 0.109 Uiso 0.424(6) 1 calc R U P D 3
H68B H 0.459137 0.574220 0.209579 0.109 Uiso 0.424(6) 1 calc R U P D 3
H68C H 0.357658 0.620962 0.189009 0.109 Uiso 0.424(6) 1 calc R U P D 3
C69 C 0.3838(10) 0.4768(9) 0.2363(6) 0.088(2) Uani 0.424(6) 1 d D U P D 3
H69A H 0.327038 0.478532 0.222417 0.105 Uiso 0.424(6) 1 calc R U P D 3
H69B H 0.435899 0.423438 0.221106 0.105 Uiso 0.424(6) 1 calc R U P D 3
C70 C 0.3603(12) 0.4580(12) 0.3248(6) 0.112(2) Uiso 0.424(6) 1 d D U P D 3
H70A H 0.339286 0.517443 0.339472 0.134 Uiso 0.424(6) 1 calc R U P D 3
H70B H 0.416310 0.416732 0.345423 0.134 Uiso 0.424(6) 1 calc R U P D 3
C71 C 0.2786(11) 0.4090(12) 0.3567(8) 0.106(2) Uiso 0.424(6) 1 d D U P D 3
H71A H 0.216919 0.456760 0.354873 0.127 Uiso 0.424(6) 1 calc R U P D 3
H71B H 0.288438 0.368971 0.323287 0.127 Uiso 0.424(6) 1 calc R U P D 3
C72 C 0.2759(12) 0.3486(9) 0.4416(7) 0.109(2) Uiso 0.424(6) 1 d D U P D 3
H72A H 0.209618 0.361361 0.474924 0.131 Uiso 0.424(6) 1 calc R U P D 3
H72B H 0.316343 0.364958 0.462681 0.131 Uiso 0.424(6) 1 calc R U P D 3
C73 C 0.3125(16) 0.2433(9) 0.4450(11) 0.078(3) Uani 0.424(6) 1 d D U P D 3
H73A H 0.290864 0.205469 0.499099 0.093 Uiso 0.424(6) 1 calc R U P D 3
H73B H 0.382464 0.226019 0.428450 0.093 Uiso 0.424(6) 1 calc R U P D 3
H73C H 0.287300 0.231494 0.409465 0.093 Uiso 0.424(6) 1 calc R U P D 3
B1 B 0.64535(18) 0.1547(2) 0.02025(15) 0.0236(5) Uani 1 1 d . . . . .
H1A H 0.601131 0.140762 0.000515 0.028 Uiso 1 1 calc R U . . .
B2 B 0.98966(19) 0.33750(19) -0.02040(15) 0.0232(5) Uani 1 1 d . . . . .
H2A H 1.041298 0.370879 -0.051647 0.028 Uiso 1 1 calc R U . . .
B3 B 0.5820(2) 0.2048(2) 0.72208(18) 0.0293(6) Uani 1 1 d . . . . .
H3A H 0.544237 0.257943 0.746004 0.035 Uiso 1 1 calc R U . . .
B4 B 0.8169(2) -0.2278(2) 0.72764(16) 0.0269(5) Uani 1 1 d . . . . .
H4A H 0.840212 -0.294500 0.757775 0.032 Uiso 1 1 calc R U . . .
N1 N 0.72257(13) 0.07757(14) 0.13529(11) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.66192(13) 0.07864(14) 0.09665(11) 0.0207(4) Uani 1 1 d . . . . .
N3 N 0.81681(13) 0.16810(14) -0.02934(11) 0.0209(4) Uani 1 1 d . . . . .
N4 N 0.74125(14) 0.15565(15) -0.04270(11) 0.0227(4) Uani 1 1 d . . . . .
N5 N 0.64094(13) 0.28475(14) 0.07078(11) 0.0212(4) Uani 1 1 d . . . . .
N6 N 0.60044(13) 0.25146(15) 0.03670(11) 0.0226(4) Uani 1 1 d . . . . .
N7 N 0.82392(14) 0.35198(14) -0.02802(11) 0.0226(4) Uani 1 1 d . . . . .
N8 N 0.90635(14) 0.38080(14) -0.06025(11) 0.0228(4) Uani 1 1 d . . . . .
N9 N 0.97679(13) 0.16915(13) 0.02975(11) 0.0188(3) Uani 1 1 d . . . . .
N10 N 1.02997(14) 0.23240(14) -0.01591(11) 0.0221(4) Uani 1 1 d . . . . .
N11 N 0.88070(14) 0.31155(14) 0.11880(11) 0.0220(4) Uani 1 1 d . . . . .
N12 N 0.95201(14) 0.35014(13) 0.06346(12) 0.0216(4) Uani 1 1 d . . . . .
N13 N 0.63025(14) 0.02903(15) 0.76863(12) 0.0245(4) Uani 1 1 d . . . . .
N14 N 0.58662(14) 0.11194(16) 0.78725(12) 0.0253(4) Uani 1 1 d . . . . .
N15 N 0.56871(15) 0.14079(15) 0.62119(12) 0.0258(4) Uani 1 1 d . . . . .
N16 N 0.53281(15) 0.20494(15) 0.66358(13) 0.0283(4) Uani 1 1 d . . . . .
N17 N 0.74973(15) 0.15741(15) 0.63645(12) 0.0252(4) Uani 1 1 d . . . . .
N18 N 0.68418(16) 0.21576(16) 0.67947(13) 0.0297(4) Uani 1 1 d . . . . .
N19 N 0.65872(14) -0.12038(14) 0.69944(11) 0.0227(4) Uani 1 1 d . . . . .
N20 N 0.70728(15) -0.20374(14) 0.74022(12) 0.0244(4) Uani 1 1 d . . . . .
N21 N 0.84685(14) -0.12911(14) 0.58608(11) 0.0231(4) Uani 1 1 d . . . . .
N22 N 0.86479(15) -0.21488(15) 0.63902(12) 0.0252(4) Uani 1 1 d . . . . .
N23 N 0.83018(14) -0.06753(15) 0.71790(11) 0.0228(4) Uani 1 1 d . . . . .
N24 N 0.84413(14) -0.16152(15) 0.75434(11) 0.0255(4) Uani 1 1 d . . . . .
O1 O 0.86945(11) 0.09413(11) 0.18907(9) 0.0191(3) Uani 1 1 d . . . . .
O2 O 0.71153(11) 0.23702(12) 0.21062(9) 0.0219(3) Uani 1 1 d . . . . .
O3 O 0.67579(11) 0.00993(12) 0.52635(9) 0.0211(3) Uani 1 1 d . . . . .
O4 O 0.82226(11) 0.07682(12) 0.50778(9) 0.0218(3) Uani 1 1 d . . . . .
Tb1 Tb 0.80407(2) 0.20949(2) 0.09307(2) 0.01557(3) Uani 1 1 d . . . . .
Tb2 Tb 0.72532(2) 0.01592(2) 0.62499(2) 0.01677(3) Uani 1 1 d . . . . .
C47 C 0.7026(16) 0.3679(16) 0.4649(11) 0.161(4) Uani 0.5 1 d D U P E -1
H47A H 0.760845 0.349760 0.482363 0.241 Uiso 0.5 1 calc R U P E -1
H47B H 0.676666 0.313212 0.482356 0.241 Uiso 0.5 1 calc R U P E -1
H47C H 0.717634 0.391160 0.407101 0.241 Uiso 0.5 1 calc R U P E -1
C48 C 0.6274(13) 0.4467(12) 0.5010(10) 0.156(4) Uani 0.5 1 d D U P E -1
H48A H 0.609246 0.425117 0.559459 0.187 Uiso 0.5 1 calc R U P E -1
H48B H 0.650626 0.503849 0.483447 0.187 Uiso 0.5 1 calc R U P E -1
C49 C 0.5450(14) 0.4634(13) 0.4667(15) 0.152(4) Uani 0.5 1 d D U P E -1
H49A H 0.556891 0.502403 0.411079 0.182 Uiso 0.5 1 calc R U P E -1
H49B H 0.537933 0.402818 0.468521 0.182 Uiso 0.5 1 calc R U P E -1
C47B C 0.2839(14) 0.6179(17) 0.5624(12) 0.161(4) Uani 0.5 1 d D U P E -1
H47D H 0.245127 0.682885 0.549211 0.241 Uiso 0.5 1 calc R U P E -1
H47E H 0.253622 0.576190 0.557230 0.241 Uiso 0.5 1 calc R U P E -1
H47F H 0.288775 0.599302 0.616779 0.241 Uiso 0.5 1 calc R U P E -1
C48B C 0.3850(12) 0.6106(11) 0.5052(10) 0.156(4) Uani 0.5 1 d D U P E -1
H48C H 0.378249 0.631884 0.450569 0.187 Uiso 0.5 1 calc R U P E -1
H48D H 0.413281 0.654917 0.509914 0.187 Uiso 0.5 1 calc R U P E -1
C49B C 0.4552(14) 0.5141(13) 0.5171(16) 0.152(4) Uani 0.5 1 d D U P E -1
H49C H 0.413308 0.470748 0.537683 0.182 Uiso 0.5 1 calc R U P E -1
H49D H 0.476296 0.508244 0.562947 0.182 Uiso 0.5 1 calc R U P E -1


_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
C1 N1 1.335(3) . ?
C1 C2 1.397(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.347(3) . ?
C3 H3 0.9500 . ?
C4 N3 1.340(3) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 N4 1.349(3) . ?
C6 H6 0.9500 . ?
C7 N5 1.341(3) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 N6 1.346(3) . ?
C9 H9 0.9500 . ?
C10 N7 1.339(3) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 N8 1.347(3) . ?
C12 H12 0.9500 . ?
C13 N9 1.337(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(4) . ?
C14 H14 0.9500 . ?
C15 N10 1.352(3) . ?
C15 H15 0.9500 . ?
C16 N11 1.342(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 N12 1.347(3) . ?
C18 H18 0.9500 . ?
C19 N13 1.339(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(4) . ?
C20 H20 0.9500 . ?
C21 N14 1.357(3) . ?
C21 H21 0.9500 . ?
C22 N15 1.342(3) . ?
C22 C23 1.393(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 N16 1.347(3) . ?
C24 H24 0.9500 . ?
C25 N17 1.335(3) . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 N18 1.350(3) . ?
C27 H27 0.9500 . ?
C28 N19 1.341(3) . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 N20 1.352(3) . ?
C30 H30 0.9500 . ?
C31 N21 1.336(3) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9500 . ?
C33 N22 1.344(3) . ?
C33 H33 0.9500 . ?
C34 N23 1.344(3) . ?
C34 C35 1.394(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 N24 1.348(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.511(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O1 1.269(2) . ?
C38 C39 1.422(3) . ?
C39 C40 1.406(3) . ?
C39 C44 1.498(3) . ?
C40 O2 1.275(3) . ?
C40 C41 1.514(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.516(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O3 1.272(3) . ?
C43 C44 1.418(3) . ?
C44 C45 1.420(3) . ?
C45 O4 1.271(3) . ?
C45 C46 1.511(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 C55 1.425(9) . ?
C50 C51 1.537(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.392(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.374(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.516(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.445(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.418(12) . ?
C56 C61 1.546(5) . ?
C56 C60 1.536(12) . ?
C56 H56 1.0000 . ?
C57 C58 1.615(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.604(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.544(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C56B C60B 1.478(12) . ?
C56B C57B 1.518(13) . ?
C56B C61B 1.548(5) . ?
C56B H56B 1.0000 . ?
C57B C58B 1.608(12) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.579(11) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.512(12) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62 C66 1.461(15) . ?
C62 C67 1.542(5) . ?
C62 C63 1.619(15) . ?
C62 H62 1.0000 . ?
C63 C64 1.508(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.718(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.489(15) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C62B C66B 1.474(16) . ?
C62B C67B 1.546(5) . ?
C62B C63B 1.565(17) . ?
C62B H62B 1.0000 . ?
C63B C64B 1.605(16) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.649(16) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B C66B 1.505(16) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B H66C 0.9900 . ?
C66B H66D 0.9900 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68 C69 1.521(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.511(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.540(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.525(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.545(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
B1 N2 1.533(3) . ?
B1 N4 1.539(3) . ?
B1 N6 1.541(4) . ?
B1 H1A 1.0000 . ?
B2 N10 1.538(3) . ?
B2 N8 1.541(3) . ?
B2 N12 1.542(3) . ?
B2 H2A 1.0000 . ?
B3 N14 1.526(4) . ?
B3 N18 1.539(4) . ?
B3 N16 1.543(4) . ?
B3 H3A 1.0000 . ?
B4 N22 1.537(3) . ?
B4 N24 1.544(4) . ?
B4 N20 1.551(3) . ?
B4 H4A 1.0000 . ?
N1 N2 1.368(3) . ?
N1 Tb1 2.5503(18) . ?
N3 N4 1.369(2) . ?
N3 Tb1 2.5475(18) . ?
N5 N6 1.360(3) . ?
N5 Tb1 2.4947(19) . ?
N7 N8 1.365(3) . ?
N7 Tb1 2.5659(19) . ?
N9 N10 1.366(3) . ?
N9 Tb1 2.4663(18) . ?
N11 N12 1.368(3) . ?
N11 Tb1 2.5653(19) . ?
N13 N14 1.360(3) . ?
N13 Tb2 2.631(2) . ?
N15 N16 1.366(3) . ?
N15 Tb2 2.535(2) . ?
N17 N18 1.361(3) . ?
N17 Tb2 2.493(2) . ?
N19 N20 1.362(3) . ?
N19 Tb2 2.4491(19) . ?
N21 N22 1.359(3) . ?
N21 Tb2 2.563(2) . ?
N23 N24 1.362(3) . ?
N23 Tb2 2.4953(19) . ?
O1 Tb1 2.2761(15) . ?
O2 Tb1 2.2761(16) . ?
O3 Tb2 2.2879(15) . ?
O4 Tb2 2.2733(15) . ?
C47 C48 1.555(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.527(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C49B 1.523(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47B C48B 1.549(5) . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B C49B 1.521(5) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?

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 C1 C2 111.7(2) . . ?
N1 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
C3 C2 C1 103.9(2) . . ?
C3 C2 H2 128.0 . . ?
C1 C2 H2 128.0 . . ?
N2 C3 C2 109.1(2) . . ?
N2 C3 H3 125.5 . . ?
C2 C3 H3 125.5 . . ?
N3 C4 C5 111.2(2) . . ?
N3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
C6 C5 C4 104.5(2) . . ?
C6 C5 H5 127.8 . . ?
C4 C5 H5 127.8 . . ?
N4 C6 C5 108.8(2) . . ?
N4 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 C8 110.8(2) . . ?
N5 C7 H7 124.6 . . ?
C8 C7 H7 124.6 . . ?
C9 C8 C7 104.3(2) . . ?
C9 C8 H8 127.8 . . ?
C7 C8 H8 127.8 . . ?
N6 C9 C8 108.9(2) . . ?
N6 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
N7 C10 C11 111.1(2) . . ?
N7 C10 H10 124.4 . . ?
C11 C10 H10 124.4 . . ?
C12 C11 C10 104.6(2) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
N8 C12 C11 108.6(2) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N9 C13 C14 111.0(2) . . ?
N9 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
C15 C14 C13 104.3(2) . . ?
C15 C14 H14 127.9 . . ?
C13 C14 H14 127.9 . . ?
N10 C15 C14 109.2(2) . . ?
N10 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
N11 C16 C17 111.0(2) . . ?
N11 C16 H16 124.5 . . ?
C17 C16 H16 124.5 . . ?
C18 C17 C16 104.7(2) . . ?
C18 C17 H17 127.6 . . ?
C16 C17 H17 127.6 . . ?
N12 C18 C17 108.7(2) . . ?
N12 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
N13 C19 C20 111.3(2) . . ?
N13 C19 H19 124.3 . . ?
C20 C19 H19 124.3 . . ?
C21 C20 C19 104.4(2) . . ?
C21 C20 H20 127.8 . . ?
C19 C20 H20 127.8 . . ?
N14 C21 C20 108.8(2) . . ?
N14 C21 H21 125.6 . . ?
C20 C21 H21 125.6 . . ?
N15 C22 C23 111.0(3) . . ?
N15 C22 H22 124.5 . . ?
C23 C22 H22 124.5 . . ?
C24 C23 C22 104.5(2) . . ?
C24 C23 H23 127.7 . . ?
C22 C23 H23 127.7 . . ?
N16 C24 C23 109.0(3) . . ?
N16 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
N17 C25 C26 110.8(3) . . ?
N17 C25 H25 124.6 . . ?
C26 C25 H25 124.6 . . ?
C27 C26 C25 104.8(2) . . ?
C27 C26 H26 127.6 . . ?
C25 C26 H26 127.6 . . ?
N18 C27 C26 108.4(3) . . ?
N18 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
N19 C28 C29 110.5(2) . . ?
N19 C28 H28 124.7 . . ?
C29 C28 H28 124.7 . . ?
C30 C29 C28 104.6(2) . . ?
C30 C29 H29 127.7 . . ?
C28 C29 H29 127.7 . . ?
N20 C30 C29 109.0(2) . . ?
N20 C30 H30 125.5 . . ?
C29 C30 H30 125.5 . . ?
N21 C31 C32 111.1(2) . . ?
N21 C31 H31 124.5 . . ?
C32 C31 H31 124.5 . . ?
C33 C32 C31 104.4(2) . . ?
C33 C32 H32 127.8 . . ?
C31 C32 H32 127.8 . . ?
N22 C33 C32 108.5(2) . . ?
N22 C33 H33 125.7 . . ?
C32 C33 H33 125.7 . . ?
N23 C34 C35 110.6(3) . . ?
N23 C34 H34 124.7 . . ?
C35 C34 H34 124.7 . . ?
C36 C35 C34 104.6(2) . . ?
C36 C35 H35 127.7 . . ?
C34 C35 H35 127.7 . . ?
N24 C36 C35 109.0(2) . . ?
N24 C36 H36 125.5 . . ?
C35 C36 H36 125.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 125.2(2) . . ?
O1 C38 C37 115.2(2) . . ?
C39 C38 C37 119.61(19) . . ?
C40 C39 C38 120.54(19) . . ?
C40 C39 C44 119.9(2) . . ?
C38 C39 C44 119.5(2) . . ?
O2 C40 C39 125.5(2) . . ?
O2 C40 C41 114.3(2) . . ?
C39 C40 C41 120.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 C44 125.47(19) . . ?
O3 C43 C42 114.65(19) . . ?
C44 C43 C42 119.88(19) . . ?
C43 C44 C45 120.39(19) . . ?
C43 C44 C39 119.47(19) . . ?
C45 C44 C39 120.13(19) . . ?
O4 C45 C44 124.2(2) . . ?
O4 C45 C46 114.77(19) . . ?
C44 C45 C46 121.03(19) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C55 C50 C51 113.8(7) . . ?
C55 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
C55 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C52 C51 C50 111.8(7) . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 118.8(10) . . ?
C53 C52 H52A 107.6 . . ?
C51 C52 H52A 107.6 . . ?
C53 C52 H52B 107.6 . . ?
C51 C52 H52B 107.6 . . ?
H52A C52 H52B 107.0 . . ?
C52 C53 C54 110.1(8) . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 113.7(9) . . ?
C55 C54 H54A 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C55 C54 H54B 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C50 C55 C54 118.0(7) . . ?
C50 C55 H55A 107.8 . . ?
C54 C55 H55A 107.8 . . ?
C50 C55 H55B 107.8 . . ?
C54 C55 H55B 107.8 . . ?
H55A C55 H55B 107.1 . . ?
C57 C56 C61 114.5(10) . . ?
C57 C56 C60 117.5(7) . . ?
C61 C56 C60 118.9(11) . . ?
C57 C56 H56 100.2 . . ?
C61 C56 H56 100.2 . . ?
C60 C56 H56 100.2 . . ?
C56 C57 C58 105.5(8) . . ?
C56 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
C56 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 C57 103.2(7) . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C58 109.4(8) . . ?
C60 C59 H59A 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
C59 C60 C56 101.9(8) . . ?
C59 C60 H60A 111.4 . . ?
C56 C60 H60A 111.4 . . ?
C59 C60 H60B 111.4 . . ?
C56 C60 H60B 111.4 . . ?
H60A C60 H60B 109.3 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60B C56B C57B 107.7(8) . . ?
C60B C56B C61B 118.5(10) . . ?
C57B C56B C61B 118.0(11) . . ?
C60B C56B H56B 103.4 . . ?
C57B C56B H56B 103.4 . . ?
C61B C56B H56B 103.4 . . ?
C56B C57B C58B 108.6(8) . . ?
C56B C57B H57C 110.0 . . ?
C58B C57B H57C 110.0 . . ?
C56B C57B H57D 110.0 . . ?
C58B C57B H57D 110.0 . . ?
H57C C57B H57D 108.4 . . ?
C59B C58B C57B 102.5(8) . . ?
C59B C58B H58C 111.3 . . ?
C57B C58B H58C 111.3 . . ?
C59B C58B H58D 111.3 . . ?
C57B C58B H58D 111.3 . . ?
H58C C58B H58D 109.2 . . ?
C60B C59B C58B 107.4(8) . . ?
C60B C59B H59C 110.2 . . ?
C58B C59B H59C 110.2 . . ?
C60B C59B H59D 110.2 . . ?
C58B C59B H59D 110.2 . . ?
H59C C59B H59D 108.5 . . ?
C56B C60B C59B 111.1(9) . . ?
C56B C60B H60C 109.4 . . ?
C59B C60B H60C 109.4 . . ?
C56B C60B H60D 109.4 . . ?
C59B C60B H60D 109.4 . . ?
H60C C60B H60D 108.0 . . ?
C56B C61B H61D 109.5 . . ?
C56B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C56B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C66 C62 C67 133.9(14) . . ?
C66 C62 C63 108.3(11) . . ?
C67 C62 C63 104.9(12) . . ?
C66 C62 H62 101.8 . . ?
C67 C62 H62 101.8 . . ?
C63 C62 H62 101.8 . . ?
C64 C63 C62 98.4(10) . . ?
C64 C63 H63A 112.1 . . ?
C62 C63 H63A 112.1 . . ?
C64 C63 H63B 112.1 . . ?
C62 C63 H63B 112.1 . . ?
H63A C63 H63B 109.7 . . ?
C63 C64 C65 108.5(11) . . ?
C63 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
C63 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C66 C65 C64 99.9(11) . . ?
C66 C65 H65A 111.8 . . ?
C64 C65 H65A 111.8 . . ?
C66 C65 H65B 111.8 . . ?
C64 C65 H65B 111.8 . . ?
H65A C65 H65B 109.5 . . ?
C62 C66 C65 102.7(12) . . ?
C62 C66 H66A 111.2 . . ?
C65 C66 H66A 111.2 . . ?
C62 C66 H66B 111.2 . . ?
C65 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C62 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C62 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66B C62B C67B 123.6(16) . . ?
C66B C62B C63B 102.1(14) . . ?
C67B C62B C63B 106.0(15) . . ?
C66B C62B H62B 108.0 . . ?
C67B C62B H62B 108.0 . . ?
C63B C62B H62B 108.0 . . ?
C62B C63B C64B 103.0(13) . . ?
C62B C63B H63C 111.2 . . ?
C64B C63B H63C 111.2 . . ?
C62B C63B H63D 111.2 . . ?
C64B C63B H63D 111.2 . . ?
H63C C63B H63D 109.1 . . ?
C63B C64B C65B 102.8(12) . . ?
C63B C64B H64C 111.2 . . ?
C65B C64B H64C 111.2 . . ?
C63B C64B H64D 111.2 . . ?
C65B C64B H64D 111.2 . . ?
H64C C64B H64D 109.1 . . ?
C66B C65B C64B 103.8(12) . . ?
C66B C65B H65C 111.0 . . ?
C64B C65B H65C 111.0 . . ?
C66B C65B H65D 111.0 . . ?
C64B C65B H65D 111.0 . . ?
H65C C65B H65D 109.0 . . ?
C62B C66B C65B 109.4(14) . . ?
C62B C66B H66C 109.8 . . ?
C65B C66B H66C 109.8 . . ?
C62B C66B H66D 109.8 . . ?
C65B C66B H66D 109.8 . . ?
H66C C66B H66D 108.2 . . ?
C62B C67B H67D 109.5 . . ?
C62B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C62B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C68 115.3(8) . . ?
C70 C69 H69A 108.4 . . ?
C68 C69 H69A 108.4 . . ?
C70 C69 H69B 108.4 . . ?
C68 C69 H69B 108.4 . . ?
H69A C69 H69B 107.5 . . ?
C69 C70 C71 104.0(8) . . ?
C69 C70 H70A 111.0 . . ?
C71 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
C71 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
C72 C71 C70 110.0(9) . . ?
C72 C71 H71A 109.7 . . ?
C70 C71 H71A 109.7 . . ?
C72 C71 H71B 109.7 . . ?
C70 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C71 C72 C73 110.3(10) . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
C73 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 B1 N4 109.63(19) . . ?
N2 B1 N6 109.57(19) . . ?
N4 B1 N6 109.5(2) . . ?
N2 B1 H1A 109.4 . . ?
N4 B1 H1A 109.4 . . ?
N6 B1 H1A 109.4 . . ?
N10 B2 N8 110.32(19) . . ?
N10 B2 N12 109.97(19) . . ?
N8 B2 N12 108.4(2) . . ?
N10 B2 H2A 109.4 . . ?
N8 B2 H2A 109.4 . . ?
N12 B2 H2A 109.4 . . ?
N14 B3 N18 109.0(2) . . ?
N14 B3 N16 109.2(2) . . ?
N18 B3 N16 110.5(2) . . ?
N14 B3 H3A 109.4 . . ?
N18 B3 H3A 109.4 . . ?
N16 B3 H3A 109.4 . . ?
N22 B4 N24 108.0(2) . . ?
N22 B4 N20 108.5(2) . . ?
N24 B4 N20 111.3(2) . . ?
N22 B4 H4A 109.7 . . ?
N24 B4 H4A 109.7 . . ?
N20 B4 H4A 109.7 . . ?
C1 N1 N2 105.49(18) . . ?
C1 N1 Tb1 131.75(15) . . ?
N2 N1 Tb1 122.54(14) . . ?
C3 N2 N1 109.87(19) . . ?
C3 N2 B1 127.9(2) . . ?
N1 N2 B1 122.25(18) . . ?
C4 N3 N4 105.86(18) . . ?
C4 N3 Tb1 129.84(15) . . ?
N4 N3 Tb1 122.93(14) . . ?
C6 N4 N3 109.73(19) . . ?
C6 N4 B1 128.41(19) . . ?
N3 N4 B1 121.66(18) . . ?
C7 N5 N6 106.22(19) . . ?
C7 N5 Tb1 129.58(16) . . ?
N6 N5 Tb1 123.91(14) . . ?
C9 N6 N5 109.7(2) . . ?
C9 N6 B1 128.0(2) . . ?
N5 N6 B1 122.13(18) . . ?
C10 N7 N8 105.75(19) . . ?
C10 N7 Tb1 130.65(16) . . ?
N8 N7 Tb1 122.63(14) . . ?
C12 N8 N7 109.9(2) . . ?
C12 N8 B2 128.0(2) . . ?
N7 N8 B2 122.03(18) . . ?
C13 N9 N10 106.43(18) . . ?
C13 N9 Tb1 127.63(15) . . ?
N10 N9 Tb1 125.35(14) . . ?
C15 N10 N9 109.1(2) . . ?
C15 N10 B2 129.5(2) . . ?
N9 N10 B2 121.34(18) . . ?
C16 N11 N12 105.56(19) . . ?
C16 N11 Tb1 131.41(16) . . ?
N12 N11 Tb1 123.02(14) . . ?
C18 N12 N11 110.0(2) . . ?
C18 N12 B2 128.2(2) . . ?
N11 N12 B2 121.69(18) . . ?
C19 N13 N14 105.6(2) . . ?
C19 N13 Tb2 129.06(17) . . ?
N14 N13 Tb2 123.90(15) . . ?
C21 N14 N13 109.8(2) . . ?
C21 N14 B3 129.7(2) . . ?
N13 N14 B3 120.2(2) . . ?
C22 N15 N16 105.8(2) . . ?
C22 N15 Tb2 130.31(18) . . ?
N16 N15 Tb2 123.86(15) . . ?
C24 N16 N15 109.7(2) . . ?
C24 N16 B3 127.4(2) . . ?
N15 N16 B3 122.7(2) . . ?
C25 N17 N18 106.5(2) . . ?
C25 N17 Tb2 128.11(18) . . ?
N18 N17 Tb2 125.24(15) . . ?
C27 N18 N17 109.6(2) . . ?
C27 N18 B3 128.0(2) . . ?
N17 N18 B3 122.5(2) . . ?
C28 N19 N20 106.74(19) . . ?
C28 N19 Tb2 128.33(17) . . ?
N20 N19 Tb2 123.80(14) . . ?
C30 N20 N19 109.2(2) . . ?
C30 N20 B4 129.0(2) . . ?
N19 N20 B4 121.69(19) . . ?
C31 N21 N22 105.9(2) . . ?
C31 N21 Tb2 131.02(17) . . ?
N22 N21 Tb2 122.97(14) . . ?
C33 N22 N21 110.2(2) . . ?
C33 N22 B4 129.2(2) . . ?
N21 N22 B4 120.6(2) . . ?
C34 N23 N24 106.2(2) . . ?
C34 N23 Tb2 129.95(17) . . ?
N24 N23 Tb2 121.92(14) . . ?
C36 N24 N23 109.5(2) . . ?
C36 N24 B4 127.8(2) . . ?
N23 N24 B4 122.70(19) . . ?
C38 O1 Tb1 137.80(15) . . ?
C40 O2 Tb1 137.67(15) . . ?
C43 O3 Tb2 137.75(14) . . ?
C45 O4 Tb2 139.08(14) . . ?
O2 Tb1 O1 73.01(6) . . ?
O2 Tb1 N9 136.01(6) . . ?
O1 Tb1 N9 75.35(6) . . ?
O2 Tb1 N5 76.13(6) . . ?
O1 Tb1 N5 136.53(6) . . ?
N9 Tb1 N5 145.53(6) . . ?
O2 Tb1 N3 147.72(6) . . ?
O1 Tb1 N3 117.94(6) . . ?
N9 Tb1 N3 75.14(6) . . ?
N5 Tb1 N3 76.66(6) . . ?
O2 Tb1 N1 84.54(6) . . ?
O1 Tb1 N1 74.06(6) . . ?
N9 Tb1 N1 114.97(6) . . ?
N5 Tb1 N1 73.20(6) . . ?
N3 Tb1 N1 71.19(6) . . ?
O2 Tb1 N11 74.85(6) . . ?
O1 Tb1 N11 83.91(6) . . ?
N9 Tb1 N11 72.10(6) . . ?
N5 Tb1 N11 116.48(6) . . ?
N3 Tb1 N11 133.82(6) . . ?
N1 Tb1 N11 153.46(6) . . ?
O2 Tb1 N7 117.90(6) . . ?
O1 Tb1 N7 147.11(6) . . ?
N9 Tb1 N7 77.01(6) . . ?
N5 Tb1 N7 75.28(6) . . ?
N3 Tb1 N7 70.75(6) . . ?
N1 Tb1 N7 134.91(6) . . ?
N11 Tb1 N7 70.84(6) . . ?
O4 Tb2 O3 72.27(5) . . ?
O4 Tb2 N19 142.42(6) . . ?
O3 Tb2 N19 82.52(6) . . ?
O4 Tb2 N17 73.26(6) . . ?
O3 Tb2 N17 126.19(6) . . ?
N19 Tb2 N17 143.73(7) . . ?
O4 Tb2 N23 105.26(6) . . ?
O3 Tb2 N23 146.48(6) . . ?
N19 Tb2 N23 80.86(7) . . ?
N17 Tb2 N23 82.30(7) . . ?
O4 Tb2 N15 101.36(6) . . ?
O3 Tb2 N15 73.94(6) . . ?
N19 Tb2 N15 97.74(7) . . ?
N17 Tb2 N15 73.90(7) . . ?
N23 Tb2 N15 137.11(6) . . ?
O4 Tb2 N21 76.00(6) . . ?
O3 Tb2 N21 77.58(6) . . ?
N19 Tb2 N21 71.59(6) . . ?
N17 Tb2 N21 130.55(7) . . ?
N23 Tb2 N21 69.62(6) . . ?
N15 Tb2 N21 150.70(6) . . ?
O4 Tb2 N13 146.76(6) . . ?
O3 Tb2 N13 130.80(6) . . ?
N19 Tb2 N13 70.51(7) . . ?
N17 Tb2 N13 73.52(7) . . ?
N23 Tb2 N13 69.16(6) . . ?
N15 Tb2 N13 70.09(6) . . ?
N21 Tb2 N13 127.14(6) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C47 100.5(13) . . ?
C49 C48 H48A 111.7 . . ?
C47 C48 H48A 111.7 . . ?
C49 C48 H48B 111.7 . . ?
C47 C48 H48B 111.7 . . ?
H48A C48 H48B 109.4 . . ?
C49B C49 C48 106.8(13) . . ?
C49B C49 H49A 110.4 . . ?
C48 C49 H49A 110.4 . . ?
C49B C49 H49B 110.4 . . ?
C48 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C48B C47B H47D 109.5 . . ?
C48B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C48B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C49B C48B C47B 116.7(15) . . ?
C49B C48B H48C 108.1 . . ?
C47B C48B H48C 108.1 . . ?
C49B C48B H48D 108.1 . . ?
C47B C48B H48D 108.1 . . ?
H48C C48B H48D 107.3 . . ?
C48B C49B C49 136.5(14) . . ?
C48B C49B H49C 103.0 . . ?
C49 C49B H49C 103.0 . . ?
C48B C49B H49D 103.0 . . ?
C49 C49B H49D 103.0 . . ?
H49C C49B H49D 105.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 N2 0.3(3) . . . . ?
N3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 N4 0.3(3) . . . . ?
N5 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 N6 -0.4(3) . . . . ?
N7 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 N8 0.3(3) . . . . ?
N9 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 N10 -0.3(3) . . . . ?
N11 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 N12 -0.2(3) . . . . ?
N13 C19 C20 C21 0.8(3) . . . . ?
C19 C20 C21 N14 -0.4(3) . . . . ?
N15 C22 C23 C24 0.2(4) . . . . ?
C22 C23 C24 N16 -0.1(4) . . . . ?
N17 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 N18 0.6(4) . . . . ?
N19 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 N20 -0.2(3) . . . . ?
N21 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 N22 0.4(3) . . . . ?
N23 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 N24 0.0(3) . . . . ?
O1 C38 C39 C40 5.6(3) . . . . ?
C37 C38 C39 C40 -172.9(2) . . . . ?
O1 C38 C39 C44 -176.4(2) . . . . ?
C37 C38 C39 C44 5.1(3) . . . . ?
C38 C39 C40 O2 -0.4(4) . . . . ?
C44 C39 C40 O2 -178.4(2) . . . . ?
C38 C39 C40 C41 179.4(2) . . . . ?
C44 C39 C40 C41 1.4(3) . . . . ?
O3 C43 C44 C45 5.5(4) . . . . ?
C42 C43 C44 C45 -175.2(2) . . . . ?
O3 C43 C44 C39 -173.2(2) . . . . ?
C42 C43 C44 C39 6.1(3) . . . . ?
C40 C39 C44 C43 77.5(3) . . . . ?
C38 C39 C44 C43 -100.5(3) . . . . ?
C40 C39 C44 C45 -101.2(3) . . . . ?
C38 C39 C44 C45 80.8(3) . . . . ?
C43 C44 C45 O4 0.4(4) . . . . ?
C39 C44 C45 O4 179.1(2) . . . . ?
C43 C44 C45 C46 179.0(2) . . . . ?
C39 C44 C45 C46 -2.3(3) . . . . ?
C55 C50 C51 C52 -38.9(11) . . . . ?
C50 C51 C52 C53 51.7(13) . . . . ?
C51 C52 C53 C54 -55.1(15) . . . . ?
C52 C53 C54 C55 46.3(13) . . . . ?
C51 C50 C55 C54 36.0(13) . . . . ?
C53 C54 C55 C50 -40.0(14) . . . . ?
C61 C56 C57 C58 141.0(13) . . . . ?
C60 C56 C57 C58 -5.7(12) . . . . ?
C56 C57 C58 C59 13.1(11) . . . . ?
C57 C58 C59 C60 -16.6(11) . . . . ?
C58 C59 C60 C56 13.3(11) . . . . ?
C57 C56 C60 C59 -4.7(13) . . . . ?
C61 C56 C60 C59 -149.9(11) . . . . ?
C60B C56B C57B C58B 8.9(13) . . . . ?
C61B C56B C57B C58B -128.5(13) . . . . ?
C56B C57B C58B C59B -15.4(13) . . . . ?
C57B C58B C59B C60B 16.1(12) . . . . ?
C57B C56B C60B C59B 1.8(13) . . . . ?
C61B C56B C60B C59B 139.0(13) . . . . ?
C58B C59B C60B C56B -11.9(13) . . . . ?
C66 C62 C63 C64 -35.2(17) . . . . ?
C67 C62 C63 C64 177.3(15) . . . . ?
C62 C63 C64 C65 8.4(18) . . . . ?
C63 C64 C65 C66 19(2) . . . . ?
C67 C62 C66 C65 -176.0(17) . . . . ?
C63 C62 C66 C65 50.0(18) . . . . ?
C64 C65 C66 C62 -39.6(18) . . . . ?
C66B C62B C63B C64B 42(2) . . . . ?
C67B C62B C63B C64B 172.5(19) . . . . ?
C62B C63B C64B C65B -27(2) . . . . ?
C63B C64B C65B C66B 2(3) . . . . ?
C67B C62B C66B C65B -161(2) . . . . ?
C63B C62B C66B C65B -43(3) . . . . ?
C64B C65B C66B C62B 25(3) . . . . ?
C68 C69 C70 C71 145.4(14) . . . . ?
C69 C70 C71 C72 155.3(13) . . . . ?
C70 C71 C72 C73 -107.4(18) . . . . ?
C2 C1 N1 N2 -0.3(3) . . . . ?
C2 C1 N1 Tb1 174.41(16) . . . . ?
C2 C3 N2 N1 -0.5(3) . . . . ?
C2 C3 N2 B1 178.8(2) . . . . ?
C1 N1 N2 C3 0.4(3) . . . . ?
Tb1 N1 N2 C3 -174.85(15) . . . . ?
C1 N1 N2 B1 -178.9(2) . . . . ?
Tb1 N1 N2 B1 5.9(3) . . . . ?
N4 B1 N2 C3 -121.7(2) . . . . ?
N6 B1 N2 C3 118.1(2) . . . . ?
N4 B1 N2 N1 57.5(3) . . . . ?
N6 B1 N2 N1 -62.8(3) . . . . ?
C5 C4 N3 N4 -0.1(3) . . . . ?
C5 C4 N3 Tb1 -166.81(17) . . . . ?
C5 C6 N4 N3 -0.4(3) . . . . ?
C5 C6 N4 B1 174.5(2) . . . . ?
C4 N3 N4 C6 0.3(3) . . . . ?
Tb1 N3 N4 C6 168.17(17) . . . . ?
C4 N3 N4 B1 -175.0(2) . . . . ?
Tb1 N3 N4 B1 -7.1(3) . . . . ?
N2 B1 N4 C6 129.0(3) . . . . ?
N6 B1 N4 C6 -110.7(3) . . . . ?
N2 B1 N4 N3 -56.6(3) . . . . ?
N6 B1 N4 N3 63.6(3) . . . . ?
C8 C7 N5 N6 -0.3(3) . . . . ?
C8 C7 N5 Tb1 173.57(16) . . . . ?
C8 C9 N6 N5 0.2(3) . . . . ?
C8 C9 N6 B1 175.8(2) . . . . ?
C7 N5 N6 C9 0.0(2) . . . . ?
Tb1 N5 N6 C9 -174.26(15) . . . . ?
C7 N5 N6 B1 -175.8(2) . . . . ?
Tb1 N5 N6 B1 9.9(3) . . . . ?
N2 B1 N6 C9 -120.9(2) . . . . ?
N4 B1 N6 C9 118.8(2) . . . . ?
N2 B1 N6 N5 54.1(3) . . . . ?
N4 B1 N6 N5 -66.2(3) . . . . ?
C11 C10 N7 N8 -0.8(3) . . . . ?
C11 C10 N7 Tb1 -169.38(19) . . . . ?
C11 C12 N8 N7 -0.8(3) . . . . ?
C11 C12 N8 B2 177.5(2) . . . . ?
C10 N7 N8 C12 0.9(3) . . . . ?
Tb1 N7 N8 C12 170.70(17) . . . . ?
C10 N7 N8 B2 -177.4(2) . . . . ?
Tb1 N7 N8 B2 -7.7(3) . . . . ?
N10 B2 N8 C12 -115.0(3) . . . . ?
N12 B2 N8 C12 124.5(3) . . . . ?
N10 B2 N8 N7 63.0(3) . . . . ?
N12 B2 N8 N7 -57.4(3) . . . . ?
C14 C13 N9 N10 -0.4(3) . . . . ?
C14 C13 N9 Tb1 171.06(15) . . . . ?
C14 C15 N10 N9 0.1(3) . . . . ?
C14 C15 N10 B2 177.1(2) . . . . ?
C13 N9 N10 C15 0.1(2) . . . . ?
Tb1 N9 N10 C15 -171.53(16) . . . . ?
C13 N9 N10 B2 -177.13(19) . . . . ?
Tb1 N9 N10 B2 11.2(3) . . . . ?
N8 B2 N10 C15 117.3(3) . . . . ?
N12 B2 N10 C15 -123.2(3) . . . . ?
N8 B2 N10 N9 -66.0(3) . . . . ?
N12 B2 N10 N9 53.5(3) . . . . ?
C17 C16 N11 N12 0.6(3) . . . . ?
C17 C16 N11 Tb1 -178.66(17) . . . . ?
C17 C18 N12 N11 0.6(3) . . . . ?
C17 C18 N12 B2 176.9(2) . . . . ?
C16 N11 N12 C18 -0.7(3) . . . . ?
Tb1 N11 N12 C18 178.61(15) . . . . ?
C16 N11 N12 B2 -177.3(2) . . . . ?
Tb1 N11 N12 B2 2.0(3) . . . . ?
N10 B2 N12 C18 124.2(2) . . . . ?
N8 B2 N12 C18 -115.1(3) . . . . ?
N10 B2 N12 N11 -59.9(3) . . . . ?
N8 B2 N12 N11 60.8(3) . . . . ?
C20 C19 N13 N14 -0.8(3) . . . . ?
C20 C19 N13 Tb2 165.87(16) . . . . ?
C20 C21 N14 N13 0.0(3) . . . . ?
C20 C21 N14 B3 -172.7(2) . . . . ?
C19 N13 N14 C21 0.5(3) . . . . ?
Tb2 N13 N14 C21 -167.03(15) . . . . ?
C19 N13 N14 B3 173.9(2) . . . . ?
Tb2 N13 N14 B3 6.4(3) . . . . ?
N18 B3 N14 C21 108.1(3) . . . . ?
N16 B3 N14 C21 -131.1(2) . . . . ?
N18 B3 N14 N13 -63.9(3) . . . . ?
N16 B3 N14 N13 57.0(3) . . . . ?
C23 C22 N15 N16 -0.2(3) . . . . ?
C23 C22 N15 Tb2 178.88(19) . . . . ?
C23 C24 N16 N15 0.0(3) . . . . ?
C23 C24 N16 B3 -175.5(3) . . . . ?
C22 N15 N16 C24 0.1(3) . . . . ?
Tb2 N15 N16 C24 -179.04(18) . . . . ?
C22 N15 N16 B3 175.9(2) . . . . ?
Tb2 N15 N16 B3 -3.2(3) . . . . ?
N14 B3 N16 C24 114.0(3) . . . . ?
N18 B3 N16 C24 -126.1(3) . . . . ?
N14 B3 N16 N15 -61.0(3) . . . . ?
N18 B3 N16 N15 58.9(3) . . . . ?
C26 C25 N17 N18 1.4(3) . . . . ?
C26 C25 N17 Tb2 -174.0(2) . . . . ?
C26 C27 N18 N17 0.3(4) . . . . ?
C26 C27 N18 B3 179.6(3) . . . . ?
C25 N17 N18 C27 -1.0(3) . . . . ?
Tb2 N17 N18 C27 174.5(2) . . . . ?
C25 N17 N18 B3 179.6(2) . . . . ?
Tb2 N17 N18 B3 -4.8(3) . . . . ?
N14 B3 N18 C27 -113.8(3) . . . . ?
N16 B3 N18 C27 126.2(3) . . . . ?
N14 B3 N18 N17 65.5(3) . . . . ?
N16 B3 N18 N17 -54.6(3) . . . . ?
C29 C28 N19 N20 -0.5(3) . . . . ?
C29 C28 N19 Tb2 -168.54(17) . . . . ?
C29 C30 N20 N19 -0.1(3) . . . . ?
C29 C30 N20 B4 -176.3(2) . . . . ?
C28 N19 N20 C30 0.4(3) . . . . ?
Tb2 N19 N20 C30 169.11(16) . . . . ?
C28 N19 N20 B4 176.8(2) . . . . ?
Tb2 N19 N20 B4 -14.4(3) . . . . ?
N22 B4 N20 C30 122.2(3) . . . . ?
N24 B4 N20 C30 -119.1(3) . . . . ?
N22 B4 N20 N19 -53.5(3) . . . . ?
N24 B4 N20 N19 65.2(3) . . . . ?
C32 C31 N21 N22 0.4(3) . . . . ?
C32 C31 N21 Tb2 -175.14(18) . . . . ?
C32 C33 N22 N21 -0.2(3) . . . . ?
C32 C33 N22 B4 179.9(3) . . . . ?
C31 N21 N22 C33 -0.1(3) . . . . ?
Tb2 N21 N22 C33 175.84(17) . . . . ?
C31 N21 N22 B4 179.8(2) . . . . ?
Tb2 N21 N22 B4 -4.2(3) . . . . ?
N24 B4 N22 C33 121.7(3) . . . . ?
N20 B4 N22 C33 -117.6(3) . . . . ?
N24 B4 N22 N21 -58.2(3) . . . . ?
N20 B4 N22 N21 62.4(3) . . . . ?
C35 C34 N23 N24 1.0(3) . . . . ?
C35 C34 N23 Tb2 165.24(17) . . . . ?
C35 C36 N24 N23 0.6(3) . . . . ?
C35 C36 N24 B4 179.1(2) . . . . ?
C34 N23 N24 C36 -1.0(3) . . . . ?
Tb2 N23 N24 C36 -166.76(16) . . . . ?
C34 N23 N24 B4 -179.5(2) . . . . ?
Tb2 N23 N24 B4 14.7(3) . . . . ?
N22 B4 N24 C36 -124.7(3) . . . . ?
N20 B4 N24 C36 116.4(3) . . . . ?
N22 B4 N24 N23 53.6(3) . . . . ?
N20 B4 N24 N23 -65.3(3) . . . . ?
C39 C38 O1 Tb1 -6.8(3) . . . . ?
C37 C38 O1 Tb1 171.78(15) . . . . ?
C39 C40 O2 Tb1 -4.4(4) . . . . ?
C41 C40 O2 Tb1 175.81(19) . . . . ?
C44 C43 O3 Tb2 -2.1(4) . . . . ?
C42 C43 O3 Tb2 178.63(18) . . . . ?
C44 C45 O4 Tb2 -11.0(4) . . . . ?
C46 C45 O4 Tb2 170.37(18) . . . . ?
C47 C48 C49 C49B 161.4(13) . . . . ?
C47B C48B C49B C49 156(2) . . . . ?
C48 C49 C49B C48B 114(2) . . . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_LM180716e_0m
_database_code_depnum_ccdc_archive 'CCDC 1979777'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H52 B4 Dy2 N24 O4, C7 H8'
_chemical_formula_sum            'C53 H60 B4 Dy2 N24 O4'
_chemical_formula_weight         1465.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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                   13.3869(4)
_cell_length_b                   15.1537(5)
_cell_length_c                   17.5408(6)
_cell_angle_alpha                108.8448(13)
_cell_angle_beta                 107.2054(12)
_cell_angle_gamma                93.7594(14)
_cell_volume                     3165.41(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9573
_cell_measurement_theta_min      3.1317
_cell_measurement_theta_max      79.7487

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    12.999
_shelx_estimated_absorpt_T_min   0.171
_shelx_estimated_absorpt_T_max   0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3999
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39375
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.826
_diffrn_reflns_theta_max         80.175
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             12955
_reflns_number_gt                10212
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (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)+(0.0380P)²+10.8720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12955
_refine_ls_number_parameters     789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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
C1 C -0.1628(5) 0.4383(5) 0.2313(4) 0.0317(16) Uani 1 1 d . . . . .
H1 H -0.181149 0.483387 0.204782 0.038 Uiso 1 1 calc R U . . .
C2 C -0.1781(5) 0.4390(5) 0.3049(5) 0.0341(17) Uani 1 1 d . . . . .
H2 H -0.208217 0.483646 0.339364 0.041 Uiso 1 1 calc R U . . .
C3 C -0.1400(5) 0.3601(5) 0.3187(4) 0.0286(14) Uani 1 1 d . . . . .
H3 H -0.140204 0.341492 0.365501 0.034 Uiso 1 1 calc R U . . .
C4 C -0.2173(5) 0.2179(5) -0.0193(4) 0.0314(15) Uani 1 1 d . . . . .
H4 H -0.238778 0.262583 -0.045558 0.038 Uiso 1 1 calc R U . . .
C5 C -0.2553(5) 0.1219(5) -0.0550(4) 0.0285(14) Uani 1 1 d . . . . .
H5 H -0.306753 0.087077 -0.109452 0.034 Uiso 1 1 calc R U . . .
C6 C -0.2008(4) 0.0876(4) 0.0071(4) 0.0220(12) Uani 1 1 d . . . . .
H6 H -0.210211 0.022765 0.001307 0.026 Uiso 1 1 calc R U . . .
C7 C 0.1171(5) 0.3748(5) 0.1389(4) 0.0283(14) Uani 1 1 d . . . . .
H7 H 0.110144 0.421497 0.113229 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2098(5) 0.3435(5) 0.1695(4) 0.0272(14) Uani 1 1 d . . . . .
H8 H 0.278639 0.364237 0.169976 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1808(5) 0.2757(4) 0.1990(4) 0.0217(12) Uani 1 1 d . . . . .
H9 H 0.228448 0.240693 0.223527 0.026 Uiso 1 1 calc R U . . .
C10 C -0.1593(5) -0.1520(5) 0.0522(4) 0.0314(15) Uani 1 1 d . . . . .
H10 H -0.211412 -0.208026 0.028786 0.038 Uiso 1 1 calc R U . . .
C11 C -0.0722(5) -0.1391(5) 0.0276(4) 0.0306(15) Uani 1 1 d . . . . .
H11 H -0.051655 -0.183352 -0.014825 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0213(5) -0.0464(4) 0.0789(3) 0.0196(12) Uani 1 1 d . . . . .
H12 H 0.041966 -0.016242 0.076981 0.024 Uiso 1 1 calc R U . . .
C13 C -0.3968(4) 0.0216(5) 0.1096(4) 0.0250(13) Uani 1 1 d . . . . .
H13 H -0.448093 -0.035129 0.080161 0.030 Uiso 1 1 calc R U . . .
C14 C -0.4160(4) 0.1097(5) 0.1139(4) 0.0296(15) Uani 1 1 d . . . . .
H14 H -0.481688 0.126667 0.089340 0.036 Uiso 1 1 calc R U . . .
C15 C -0.3189(5) 0.1694(5) 0.1619(4) 0.0247(13) Uani 1 1 d . . . . .
H15 H -0.307271 0.236056 0.175444 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1804(4) -0.0559(4) 0.3217(4) 0.0209(12) Uani 1 1 d . . . . .
H16 H -0.232924 -0.108212 0.310244 0.025 Uiso 1 1 calc R U . . .
C17 C -0.1059(4) -0.0043(4) 0.4000(4) 0.0219(12) Uani 1 1 d . . . . .
H17 H -0.095910 -0.013568 0.452657 0.026 Uiso 1 1 calc R U . . .
C18 C -0.0486(4) 0.0641(4) 0.3853(3) 0.0182(11) Uani 1 1 d . . . . .
H18 H 0.009157 0.110814 0.427949 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8179(5) 0.4203(5) 0.9210(4) 0.0283(14) Uani 1 1 d . . . . .
H19 H 0.820899 0.442382 0.978956 0.034 Uiso 1 1 calc R U . . .
C20 C 0.9026(5) 0.4100(4) 0.8934(4) 0.0270(14) Uani 1 1 d . . . . .
H20 H 0.975478 0.421709 0.927357 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8594(5) 0.3782(4) 0.8038(4) 0.0248(13) Uani 1 1 d . . . . .
H21 H 0.899829 0.366285 0.766403 0.030 Uiso 1 1 calc R U . . .
C22 C 0.5166(5) 0.2252(5) 0.8416(4) 0.0314(15) Uani 1 1 d . . . . .
H22 H 0.507903 0.247641 0.896028 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4843(5) 0.1333(5) 0.7841(4) 0.0301(14) Uani 1 1 d . . . . .
H23 H 0.450211 0.080506 0.790497 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5127(5) 0.1353(5) 0.7150(4) 0.0250(13) Uani 1 1 d . . . . .
H24 H 0.499702 0.081952 0.664142 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5123(5) 0.5175(5) 0.8186(4) 0.0328(16) Uani 1 1 d . . . . .
H25 H 0.510527 0.548183 0.874678 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4731(5) 0.5462(5) 0.7505(4) 0.0325(15) Uani 1 1 d . . . . .
H26 H 0.438750 0.598872 0.749217 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4950(5) 0.4809(4) 0.6840(4) 0.0274(14) Uani 1 1 d . . . . .
H27 H 0.478002 0.482650 0.627989 0.033 Uiso 1 1 calc R U . . .
C28 C 0.9107(5) 0.1373(5) 0.6533(4) 0.0331(16) Uani 1 1 d . . . . .
H28 H 0.972633 0.125081 0.638694 0.040 Uiso 1 1 calc R U . . .
C29 C 0.8812(6) 0.1104(5) 0.7119(5) 0.0365(17) Uani 1 1 d . . . . .
H29 H 0.917886 0.077193 0.745861 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7864(5) 0.1422(4) 0.7111(4) 0.0263(13) Uani 1 1 d . . . . .
H30 H 0.746179 0.133826 0.745533 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9168(5) 0.4107(5) 0.6030(4) 0.0300(15) Uani 1 1 d . . . . .
H31 H 0.981449 0.404338 0.591289 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8834(5) 0.4947(5) 0.6347(4) 0.0299(14) Uani 1 1 d . . . . .
H32 H 0.919599 0.557086 0.649443 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7863(5) 0.4690(4) 0.6403(4) 0.0213(12) Uani 1 1 d . . . . .
H33 H 0.743581 0.512484 0.660298 0.026 Uiso 1 1 calc R U . . .
C34 C 0.7230(5) 0.1553(4) 0.3917(4) 0.0248(13) Uani 1 1 d . . . . .
H34 H 0.777888 0.150677 0.367176 0.030 Uiso 1 1 calc R U . . .
C35 C 0.6153(5) 0.1291(5) 0.3467(4) 0.0277(14) Uani 1 1 d . . . . .
H35 H 0.581013 0.102944 0.286475 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5688(5) 0.1498(5) 0.4099(4) 0.0255(13) Uani 1 1 d . . . . .
H36 H 0.494246 0.139404 0.398704 0.031 Uiso 1 1 calc R U . . .
C37 C 0.2935(4) 0.0857(4) 0.2879(4) 0.0234(13) Uani 1 1 d . . . . .
H37A H 0.322238 0.053307 0.327525 0.035 Uiso 1 1 calc R U . . .
H37B H 0.350420 0.132474 0.291279 0.035 Uiso 1 1 calc R U . . .
H37C H 0.264135 0.039265 0.229427 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2064(4) 0.1356(4) 0.3117(3) 0.0169(11) Uani 1 1 d . . . . .
C39 C 0.2297(4) 0.2057(4) 0.3942(3) 0.0159(11) Uani 1 1 d . . . . .
C40 C 0.1499(4) 0.2559(4) 0.4147(3) 0.0193(12) Uani 1 1 d . . . . .
C41 C 0.1730(5) 0.3322(5) 0.5006(4) 0.0360(17) Uani 1 1 d . . . . .
H41A H 0.240266 0.328184 0.540032 0.054 Uiso 1 1 calc R U . . .
H41B H 0.115492 0.323873 0.522959 0.054 Uiso 1 1 calc R U . . .
H41C H 0.178198 0.394349 0.494712 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2904(5) 0.0808(5) 0.4933(4) 0.0264(13) Uani 1 1 d . . . . .
H42A H 0.298985 0.076718 0.549468 0.040 Uiso 1 1 calc R U . . .
H42B H 0.303422 0.022140 0.456053 0.040 Uiso 1 1 calc R U . . .
H42C H 0.217983 0.089874 0.467813 0.040 Uiso 1 1 calc R U . . .
C43 C 0.3695(4) 0.1642(4) 0.5037(3) 0.0189(12) Uani 1 1 d . . . . .
C44 C 0.3395(4) 0.2256(4) 0.4591(3) 0.0172(11) Uani 1 1 d . . . . .
C45 C 0.4143(4) 0.3061(4) 0.4743(3) 0.0191(12) Uani 1 1 d . . . . .
C46 C 0.3864(5) 0.3685(5) 0.4222(4) 0.0308(14) Uani 1 1 d . . . . .
H46A H 0.398638 0.434549 0.460565 0.046 Uiso 1 1 calc R U . . .
H46B H 0.311424 0.348831 0.386009 0.046 Uiso 1 1 calc R U . . .
H46C H 0.430977 0.362632 0.386020 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2569(6) 0.3272(6) 0.7792(5) 0.0442(18) Uani 1 1 d . . . . .
C48 C 0.1785(8) 0.3584(7) 0.9156(6) 0.059(2) Uani 1 1 d . . . . .
H48 H 0.151719 0.368305 0.961620 0.071 Uiso 1 1 calc R U . . .
C49 C 0.3224(7) 0.3760(6) 0.8633(5) 0.050(2) Uani 1 1 d . . . . .
H49 H 0.395082 0.398938 0.874694 0.060 Uiso 1 1 calc R U . . .
C50 C 0.2984(7) 0.3081(7) 0.7065(6) 0.059(2) Uani 1 1 d . . . . .
H50A H 0.240349 0.274135 0.652705 0.089 Uiso 1 1 calc R U . . .
H50B H 0.353845 0.269411 0.713731 0.089 Uiso 1 1 calc R U . . .
H50C H 0.328363 0.368272 0.705398 0.089 Uiso 1 1 calc R U . . .
C51 C 0.2840(7) 0.3917(7) 0.9298(6) 0.058(2) Uani 1 1 d . . . . .
H51 H 0.330287 0.425763 0.986599 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1517(6) 0.2944(6) 0.7657(6) 0.051(2) Uani 1 1 d . . . . .
H52 H 0.105212 0.260203 0.709045 0.062 Uiso 1 1 calc R U . . .
C53 C 0.1138(7) 0.3102(7) 0.8317(6) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.040936 0.287685 0.820128 0.069 Uiso 1 1 calc R U . . .
B1 B -0.0803(6) 0.3349(5) 0.1235(5) 0.0270(16) Uani 1 1 d . . . . .
H1A H -0.091485 0.383575 0.095948 0.032 Uiso 1 1 calc R U . . .
B2 B -0.2332(5) -0.0528(5) 0.1688(4) 0.0235(14) Uani 1 1 d . . . . .
H2A H -0.285044 -0.111990 0.152149 0.028 Uiso 1 1 calc R U . . .
B3 B 0.6122(6) 0.3826(6) 0.8474(4) 0.0275(16) Uani 1 1 d . . . . .
H3A H 0.608285 0.409939 0.906332 0.033 Uiso 1 1 calc R U . . .
B4 B 0.8395(5) 0.2307(5) 0.5527(4) 0.0228(15) Uani 1 1 d . . . . .
H4A H 0.902687 0.218527 0.534188 0.027 Uiso 1 1 calc R U . . .
N1 N -0.1178(4) 0.3637(3) 0.2022(3) 0.0228(11) Uani 1 1 d . . . . .
N2 N -0.1028(4) 0.3140(4) 0.2562(3) 0.0228(11) Uani 1 1 d . . . . .
N3 N -0.1447(4) 0.2384(3) 0.0591(3) 0.0225(11) Uani 1 1 d . . . . .
N4 N -0.1333(4) 0.1570(4) 0.0761(3) 0.0215(10) Uani 1 1 d . . . . .
N5 N 0.0384(4) 0.3283(3) 0.1516(3) 0.0222(10) Uani 1 1 d . . . . .
N6 N 0.0764(4) 0.2649(3) 0.1890(3) 0.0198(10) Uani 1 1 d . . . . .
N7 N -0.1578(4) -0.0715(4) 0.1151(3) 0.0221(10) Uani 1 1 d . . . . .
N8 N -0.0734(3) -0.0060(3) 0.1309(3) 0.0165(9) Uani 1 1 d . . . . .
N9 N -0.2934(4) 0.0271(4) 0.1537(3) 0.0191(10) Uani 1 1 d . . . . .
N10 N -0.2429(4) 0.1202(4) 0.1867(3) 0.0204(10) Uani 1 1 d . . . . .
N11 N -0.1666(3) -0.0200(3) 0.2642(3) 0.0164(9) Uani 1 1 d . . . . .
N12 N -0.0850(4) 0.0559(3) 0.3037(3) 0.0174(10) Uani 1 1 d . . . . .
N13 N 0.7294(4) 0.3940(4) 0.8525(3) 0.0234(11) Uani 1 1 d . . . . .
N14 N 0.7535(4) 0.3671(4) 0.7786(3) 0.0214(10) Uani 1 1 d . . . . .
N15 N 0.5623(4) 0.2776(4) 0.8083(3) 0.0256(11) Uani 1 1 d . . . . .
N16 N 0.5607(4) 0.2219(4) 0.7290(3) 0.0246(11) Uani 1 1 d . . . . .
N17 N 0.5541(4) 0.4378(4) 0.7927(3) 0.0252(11) Uani 1 1 d . . . . .
N18 N 0.5435(4) 0.4146(4) 0.7087(3) 0.0236(11) Uani 1 1 d . . . . .
N19 N 0.8374(4) 0.1843(4) 0.6191(3) 0.0262(12) Uani 1 1 d . . . . .
N20 N 0.7591(4) 0.1866(4) 0.6546(3) 0.0220(10) Uani 1 1 d . . . . .
N21 N 0.8426(4) 0.3395(4) 0.5914(3) 0.0225(11) Uani 1 1 d . . . . .
N22 N 0.7592(4) 0.3736(3) 0.6138(3) 0.0185(10) Uani 1 1 d . . . . .
N23 N 0.7374(4) 0.1883(4) 0.4758(3) 0.0213(11) Uani 1 1 d . . . . .
N24 N 0.6408(4) 0.1859(4) 0.4881(3) 0.0227(11) Uani 1 1 d . . . . .
O1 O 0.1176(3) 0.1125(3) 0.2530(2) 0.0168(8) Uani 1 1 d . . . . .
O2 O 0.0556(3) 0.2438(3) 0.3646(2) 0.0175(8) Uani 1 1 d . . . . .
O3 O 0.4633(3) 0.1707(3) 0.5536(2) 0.0190(8) Uani 1 1 d . . . . .
O4 O 0.5068(3) 0.3315(3) 0.5291(2) 0.0198(8) Uani 1 1 d . . . . .
Dy1 Dy -0.04134(2) 0.15987(2) 0.22561(2) 0.01424(9) Uani 1 1 d . . . . .
Dy2 Dy 0.61491(2) 0.27868(2) 0.62653(2) 0.01567(10) 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
C1 N1 1.342(7) . ?
C1 C2 1.362(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(9) . ?
C2 H2 0.9500 . ?
C3 N2 1.347(7) . ?
C3 H3 0.9500 . ?
C4 N3 1.351(8) . ?
C4 C5 1.376(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(8) . ?
C5 H5 0.9500 . ?
C6 N4 1.339(7) . ?
C6 H6 0.9500 . ?
C7 N5 1.340(8) . ?
C7 C8 1.379(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(9) . ?
C8 H8 0.9500 . ?
C9 N6 1.348(7) . ?
C9 H9 0.9500 . ?
C10 N7 1.349(8) . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9500 . ?
C12 N8 1.329(7) . ?
C12 H12 0.9500 . ?
C13 N9 1.353(7) . ?
C13 C14 1.358(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9500 . ?
C15 N10 1.351(7) . ?
C15 H15 0.9500 . ?
C16 N11 1.342(7) . ?
C16 C17 1.373(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 H17 0.9500 . ?
C18 N12 1.330(7) . ?
C18 H18 0.9500 . ?
C19 N13 1.339(7) . ?
C19 C20 1.358(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(8) . ?
C20 H20 0.9500 . ?
C21 N14 1.336(8) . ?
C21 H21 0.9500 . ?
C22 N15 1.339(8) . ?
C22 C23 1.377(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 N16 1.337(8) . ?
C24 H24 0.9500 . ?
C25 N17 1.365(8) . ?
C25 C26 1.374(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(9) . ?
C26 H26 0.9500 . ?
C27 N18 1.349(7) . ?
C27 H27 0.9500 . ?
C28 N19 1.359(8) . ?
C28 C29 1.367(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(9) . ?
C29 H29 0.9500 . ?
C30 N20 1.348(8) . ?
C30 H30 0.9500 . ?
C31 N21 1.339(8) . ?
C31 C32 1.377(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(8) . ?
C32 H32 0.9500 . ?
C33 N22 1.354(8) . ?
C33 H33 0.9500 . ?
C34 N23 1.345(7) . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(8) . ?
C35 H35 0.9500 . ?
C36 N24 1.332(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.519(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O1 1.259(6) . ?
C38 C39 1.420(7) . ?
C39 C40 1.417(7) . ?
C39 C44 1.509(7) . ?
C40 O2 1.269(6) . ?
C40 C41 1.500(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.520(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O3 1.277(6) . ?
C43 C44 1.404(8) . ?
C44 C45 1.427(8) . ?
C45 O4 1.265(6) . ?
C45 C46 1.507(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.386(11) . ?
C47 C49 1.391(11) . ?
C47 C50 1.489(12) . ?
C48 C53 1.384(13) . ?
C48 C51 1.389(13) . ?
C48 H48 0.9500 . ?
C49 C51 1.370(12) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 C53 1.358(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
B1 N3 1.533(9) . ?
B1 N5 1.540(9) . ?
B1 N1 1.549(9) . ?
B1 H1A 1.0000 . ?
B2 N11 1.539(8) . ?
B2 N9 1.548(8) . ?
B2 N7 1.554(8) . ?
B2 H2A 1.0000 . ?
B3 N15 1.528(10) . ?
B3 N13 1.541(9) . ?
B3 N17 1.546(8) . ?
B3 H3A 1.0000 . ?
B4 N23 1.527(8) . ?
B4 N19 1.549(9) . ?
B4 N21 1.559(8) . ?
B4 H4A 1.0000 . ?
N1 N2 1.368(7) . ?
N2 Dy1 2.474(5) . ?
N3 N4 1.367(7) . ?
N4 Dy1 2.531(5) . ?
N5 N6 1.374(7) . ?
N6 Dy1 2.522(5) . ?
N7 N8 1.353(7) . ?
N8 Dy1 2.449(5) . ?
N9 N10 1.378(7) . ?
N10 Dy1 2.558(5) . ?
N11 N12 1.367(6) . ?
N12 Dy1 2.538(5) . ?
N13 N14 1.367(7) . ?
N14 Dy2 2.606(5) . ?
N15 N16 1.367(7) . ?
N16 Dy2 2.487(5) . ?
N17 N18 1.360(7) . ?
N18 Dy2 2.527(5) . ?
N19 N20 1.366(7) . ?
N20 Dy2 2.480(5) . ?
N21 N22 1.368(6) . ?
N22 Dy2 2.439(5) . ?
N23 N24 1.373(6) . ?
N24 Dy2 2.519(5) . ?
O1 Dy1 2.257(3) . ?
O2 Dy1 2.270(4) . ?
O3 Dy2 2.260(4) . ?
O4 Dy2 2.287(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 C1 C2 109.0(6) . . ?
N1 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C1 C2 C3 105.2(5) . . ?
C1 C2 H2 127.4 . . ?
C3 C2 H2 127.4 . . ?
N2 C3 C2 110.1(6) . . ?
N2 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?
N3 C4 C5 109.1(5) . . ?
N3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
C4 C5 C6 103.9(5) . . ?
C4 C5 H5 128.0 . . ?
C6 C5 H5 128.0 . . ?
N4 C6 C5 111.8(6) . . ?
N4 C6 H6 124.1 . . ?
C5 C6 H6 124.1 . . ?
N5 C7 C8 108.6(6) . . ?
N5 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
C9 C8 C7 104.8(5) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N6 C9 C8 111.7(5) . . ?
N6 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
N7 C10 C11 108.3(6) . . ?
N7 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
C10 C11 C12 104.5(5) . . ?
C10 C11 H11 127.7 . . ?
C12 C11 H11 127.7 . . ?
N8 C12 C11 110.6(5) . . ?
N8 C12 H12 124.7 . . ?
C11 C12 H12 124.7 . . ?
N9 C13 C14 109.5(5) . . ?
N9 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
C13 C14 C15 105.1(5) . . ?
C13 C14 H14 127.5 . . ?
C15 C14 H14 127.5 . . ?
N10 C15 C14 111.0(6) . . ?
N10 C15 H15 124.5 . . ?
C14 C15 H15 124.5 . . ?
N11 C16 C17 108.5(5) . . ?
N11 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
C16 C17 C18 104.7(5) . . ?
C16 C17 H17 127.6 . . ?
C18 C17 H17 127.6 . . ?
N12 C18 C17 111.1(5) . . ?
N12 C18 H18 124.4 . . ?
C17 C18 H18 124.4 . . ?
N13 C19 C20 108.3(5) . . ?
N13 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
C19 C20 C21 105.2(5) . . ?
C19 C20 H20 127.4 . . ?
C21 C20 H20 127.4 . . ?
N14 C21 C20 110.5(6) . . ?
N14 C21 H21 124.8 . . ?
C20 C21 H21 124.8 . . ?
N15 C22 C23 108.9(6) . . ?
N15 C22 H22 125.5 . . ?
C23 C22 H22 125.5 . . ?
C22 C23 C24 104.5(6) . . ?
C22 C23 H23 127.7 . . ?
C24 C23 H23 127.7 . . ?
N16 C24 C23 111.1(6) . . ?
N16 C24 H24 124.4 . . ?
C23 C24 H24 124.4 . . ?
N17 C25 C26 108.9(5) . . ?
N17 C25 H25 125.6 . . ?
C26 C25 H25 125.6 . . ?
C25 C26 C27 104.4(5) . . ?
C25 C26 H26 127.8 . . ?
C27 C26 H26 127.8 . . ?
N18 C27 C26 111.6(6) . . ?
N18 C27 H27 124.2 . . ?
C26 C27 H27 124.2 . . ?
N19 C28 C29 109.3(6) . . ?
N19 C28 H28 125.3 . . ?
C29 C28 H28 125.3 . . ?
C28 C29 C30 105.1(6) . . ?
C28 C29 H29 127.5 . . ?
C30 C29 H29 127.5 . . ?
N20 C30 C29 110.4(6) . . ?
N20 C30 H30 124.8 . . ?
C29 C30 H30 124.8 . . ?
N21 C31 C32 108.2(5) . . ?
N21 C31 H31 125.9 . . ?
C32 C31 H31 125.9 . . ?
C33 C32 C31 105.1(6) . . ?
C33 C32 H32 127.4 . . ?
C31 C32 H32 127.4 . . ?
N22 C33 C32 111.3(5) . . ?
N22 C33 H33 124.3 . . ?
C32 C33 H33 124.3 . . ?
N23 C34 C35 108.7(5) . . ?
N23 C34 H34 125.6 . . ?
C35 C34 H34 125.6 . . ?
C34 C35 C36 104.0(5) . . ?
C34 C35 H35 128.0 . . ?
C36 C35 H35 128.0 . . ?
N24 C36 C35 112.2(5) . . ?
N24 C36 H36 123.9 . . ?
C35 C36 H36 123.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 124.9(5) . . ?
O1 C38 C37 115.1(5) . . ?
C39 C38 C37 119.9(5) . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 C44 120.8(5) . . ?
C38 C39 C44 119.4(4) . . ?
O2 C40 C39 125.2(5) . . ?
O2 C40 C41 113.8(5) . . ?
C39 C40 C41 121.0(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 C44 124.4(5) . . ?
O3 C43 C42 114.3(5) . . ?
C44 C43 C42 121.3(5) . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 C39 120.4(5) . . ?
C45 C44 C39 120.1(5) . . ?
O4 C45 C44 125.5(5) . . ?
O4 C45 C46 114.3(5) . . ?
C44 C45 C46 120.2(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C49 117.3(8) . . ?
C52 C47 C50 121.0(8) . . ?
C49 C47 C50 121.6(8) . . ?
C53 C48 C51 117.4(9) . . ?
C53 C48 H48 121.3 . . ?
C51 C48 H48 121.3 . . ?
C51 C49 C47 121.2(8) . . ?
C51 C49 H49 119.4 . . ?
C47 C49 H49 119.4 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 C48 121.0(9) . . ?
C49 C51 H51 119.5 . . ?
C48 C51 H51 119.5 . . ?
C53 C52 C47 121.4(8) . . ?
C53 C52 H52 119.3 . . ?
C47 C52 H52 119.3 . . ?
C52 C53 C48 121.7(9) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
N3 B1 N5 109.3(5) . . ?
N3 B1 N1 109.6(6) . . ?
N5 B1 N1 109.8(5) . . ?
N3 B1 H1A 109.4 . . ?
N5 B1 H1A 109.4 . . ?
N1 B1 H1A 109.4 . . ?
N11 B2 N9 108.3(5) . . ?
N11 B2 N7 109.1(5) . . ?
N9 B2 N7 109.5(5) . . ?
N11 B2 H2A 110.0 . . ?
N9 B2 H2A 110.0 . . ?
N7 B2 H2A 110.0 . . ?
N15 B3 N13 109.7(5) . . ?
N15 B3 N17 111.2(5) . . ?
N13 B3 N17 108.2(5) . . ?
N15 B3 H3A 109.3 . . ?
N13 B3 H3A 109.3 . . ?
N17 B3 H3A 109.3 . . ?
N23 B4 N19 108.5(5) . . ?
N23 B4 N21 107.9(5) . . ?
N19 B4 N21 110.3(5) . . ?
N23 B4 H4A 110.0 . . ?
N19 B4 H4A 110.0 . . ?
N21 B4 H4A 110.0 . . ?
C1 N1 N2 109.7(5) . . ?
C1 N1 B1 128.7(6) . . ?
N2 N1 B1 121.6(4) . . ?
C3 N2 N1 105.9(5) . . ?
C3 N2 Dy1 129.9(4) . . ?
N1 N2 Dy1 123.6(3) . . ?
C4 N3 N4 109.6(5) . . ?
C4 N3 B1 128.8(5) . . ?
N4 N3 B1 121.6(5) . . ?
C6 N4 N3 105.5(5) . . ?
C6 N4 Dy1 130.3(4) . . ?
N3 N4 Dy1 122.0(3) . . ?
C7 N5 N6 110.1(5) . . ?
C7 N5 B1 127.6(5) . . ?
N6 N5 B1 122.1(5) . . ?
C9 N6 N5 104.8(5) . . ?
C9 N6 Dy1 132.9(4) . . ?
N5 N6 Dy1 122.3(3) . . ?
C10 N7 N8 109.7(5) . . ?
C10 N7 B2 128.2(5) . . ?
N8 N7 B2 122.0(5) . . ?
C12 N8 N7 106.9(5) . . ?
C12 N8 Dy1 128.1(4) . . ?
N7 N8 Dy1 124.6(3) . . ?
C13 N9 N10 109.1(5) . . ?
C13 N9 B2 129.3(5) . . ?
N10 N9 B2 121.6(5) . . ?
C15 N10 N9 105.3(5) . . ?
C15 N10 Dy1 129.8(4) . . ?
N9 N10 Dy1 120.1(3) . . ?
C16 N11 N12 109.7(5) . . ?
C16 N11 B2 127.2(5) . . ?
N12 N11 B2 123.0(5) . . ?
C18 N12 N11 105.9(5) . . ?
C18 N12 Dy1 132.0(4) . . ?
N11 N12 Dy1 121.7(3) . . ?
C19 N13 N14 110.8(5) . . ?
C19 N13 B3 129.5(5) . . ?
N14 N13 B3 119.4(5) . . ?
C21 N14 N13 105.2(5) . . ?
C21 N14 Dy2 129.0(4) . . ?
N13 N14 Dy2 124.4(4) . . ?
C22 N15 N16 109.5(5) . . ?
C22 N15 B3 129.0(5) . . ?
N16 N15 B3 121.5(5) . . ?
C24 N16 N15 106.0(5) . . ?
C24 N16 Dy2 127.8(4) . . ?
N15 N16 Dy2 125.7(4) . . ?
N18 N17 C25 109.4(5) . . ?
N18 N17 B3 122.5(5) . . ?
C25 N17 B3 127.9(5) . . ?
C27 N18 N17 105.8(5) . . ?
C27 N18 Dy2 130.0(4) . . ?
N17 N18 Dy2 124.1(3) . . ?
C28 N19 N20 108.5(6) . . ?
C28 N19 B4 127.7(5) . . ?
N20 N19 B4 123.8(4) . . ?
C30 N20 N19 106.7(5) . . ?
C30 N20 Dy2 130.8(4) . . ?
N19 N20 Dy2 122.0(4) . . ?
C31 N21 N22 110.7(5) . . ?
C31 N21 B4 128.5(5) . . ?
N22 N21 B4 120.7(5) . . ?
C33 N22 N21 104.7(5) . . ?
C33 N22 Dy2 129.6(4) . . ?
N21 N22 Dy2 124.8(4) . . ?
C34 N23 N24 109.9(5) . . ?
C34 N23 B4 130.1(5) . . ?
N24 N23 B4 119.8(4) . . ?
C36 N24 N23 105.2(5) . . ?
C36 N24 Dy2 128.5(4) . . ?
N23 N24 Dy2 123.7(3) . . ?
C38 O1 Dy1 139.0(3) . . ?
C40 O2 Dy1 138.1(3) . . ?
C43 O3 Dy2 139.0(4) . . ?
C45 O4 Dy2 138.1(4) . . ?
O1 Dy1 O2 72.38(13) . . ?
O1 Dy1 N8 73.86(14) . . ?
O2 Dy1 N8 135.19(14) . . ?
O1 Dy1 N2 135.65(15) . . ?
O2 Dy1 N2 75.48(14) . . ?
N8 Dy1 N2 147.74(15) . . ?
O1 Dy1 N6 74.30(14) . . ?
O2 Dy1 N6 86.41(14) . . ?
N8 Dy1 N6 111.65(15) . . ?
N2 Dy1 N6 73.97(16) . . ?
O1 Dy1 N4 117.95(14) . . ?
O2 Dy1 N4 149.16(15) . . ?
N8 Dy1 N4 74.11(15) . . ?
N2 Dy1 N4 78.61(15) . . ?
N6 Dy1 N4 70.46(15) . . ?
O1 Dy1 N12 84.79(14) . . ?
O2 Dy1 N12 76.65(15) . . ?
N8 Dy1 N12 71.73(15) . . ?
N2 Dy1 N12 116.43(15) . . ?
N6 Dy1 N12 156.34(15) . . ?
N4 Dy1 N12 130.84(16) . . ?
O1 Dy1 N10 148.74(15) . . ?
O2 Dy1 N10 117.62(13) . . ?
N8 Dy1 N10 80.35(15) . . ?
N2 Dy1 N10 74.30(16) . . ?
N6 Dy1 N10 132.96(15) . . ?
N4 Dy1 N10 69.92(15) . . ?
N12 Dy1 N10 70.38(15) . . ?
O3 Dy2 O4 71.74(14) . . ?
O3 Dy2 N22 145.00(14) . . ?
O4 Dy2 N22 84.81(14) . . ?
O3 Dy2 N20 105.87(15) . . ?
O4 Dy2 N20 145.92(15) . . ?
N22 Dy2 N20 79.30(16) . . ?
O3 Dy2 N16 71.49(15) . . ?
O4 Dy2 N16 125.37(15) . . ?
N22 Dy2 N16 142.83(16) . . ?
N20 Dy2 N16 82.97(16) . . ?
O3 Dy2 N24 76.14(14) . . ?
O4 Dy2 N24 76.34(14) . . ?
N22 Dy2 N24 73.25(16) . . ?
N20 Dy2 N24 70.29(15) . . ?
N16 Dy2 N24 129.89(17) . . ?
O3 Dy2 N18 99.95(15) . . ?
O4 Dy2 N18 72.76(14) . . ?
N22 Dy2 N18 97.30(16) . . ?
N20 Dy2 N18 138.84(16) . . ?
N16 Dy2 N18 75.47(16) . . ?
N24 Dy2 N18 148.40(16) . . ?
O3 Dy2 N14 143.37(15) . . ?
O4 Dy2 N14 132.32(15) . . ?
N22 Dy2 N14 71.40(15) . . ?
N20 Dy2 N14 69.91(15) . . ?
N16 Dy2 N14 71.89(16) . . ?
N24 Dy2 N14 130.43(15) . . ?
N18 Dy2 N14 70.21(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 -0.2(7) . . . . ?
C1 C2 C3 N2 0.3(7) . . . . ?
N3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 N4 -0.4(7) . . . . ?
N5 C7 C8 C9 1.0(7) . . . . ?
C7 C8 C9 N6 -0.6(7) . . . . ?
N7 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 N8 0.1(7) . . . . ?
N9 C13 C14 C15 0.8(7) . . . . ?
C13 C14 C15 N10 -0.4(7) . . . . ?
N11 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 N12 0.1(6) . . . . ?
N13 C19 C20 C21 1.6(7) . . . . ?
C19 C20 C21 N14 -1.8(7) . . . . ?
N15 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 N16 0.9(7) . . . . ?
N17 C25 C26 C27 -0.8(8) . . . . ?
C25 C26 C27 N18 0.9(8) . . . . ?
N19 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 N20 -0.1(7) . . . . ?
N21 C31 C32 C33 -0.4(7) . . . . ?
C31 C32 C33 N22 0.1(7) . . . . ?
N23 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 N24 0.0(8) . . . . ?
O1 C38 C39 C40 -0.6(9) . . . . ?
C37 C38 C39 C40 176.4(5) . . . . ?
O1 C38 C39 C44 179.3(5) . . . . ?
C37 C38 C39 C44 -3.6(8) . . . . ?
C38 C39 C40 O2 0.2(9) . . . . ?
C44 C39 C40 O2 -179.8(6) . . . . ?
C38 C39 C40 C41 -178.3(6) . . . . ?
C44 C39 C40 C41 1.7(9) . . . . ?
O3 C43 C44 C45 -5.5(8) . . . . ?
C42 C43 C44 C45 176.4(5) . . . . ?
O3 C43 C44 C39 173.2(5) . . . . ?
C42 C43 C44 C39 -4.8(8) . . . . ?
C40 C39 C44 C43 102.0(7) . . . . ?
C38 C39 C44 C43 -78.0(7) . . . . ?
C40 C39 C44 C45 -79.3(7) . . . . ?
C38 C39 C44 C45 100.8(6) . . . . ?
C43 C44 C45 O4 -3.9(8) . . . . ?
C39 C44 C45 O4 177.3(5) . . . . ?
C43 C44 C45 C46 175.2(5) . . . . ?
C39 C44 C45 C46 -3.5(8) . . . . ?
C52 C47 C49 C51 -0.6(13) . . . . ?
C50 C47 C49 C51 -178.7(9) . . . . ?
C47 C49 C51 C48 0.6(14) . . . . ?
C53 C48 C51 C49 -0.9(14) . . . . ?
C49 C47 C52 C53 0.8(13) . . . . ?
C50 C47 C52 C53 178.9(8) . . . . ?
C47 C52 C53 C48 -1.0(14) . . . . ?
C51 C48 C53 C52 1.1(14) . . . . ?
C2 C1 N1 N2 0.1(7) . . . . ?
C2 C1 N1 B1 -177.0(6) . . . . ?
N3 B1 N1 C1 -117.2(6) . . . . ?
N5 B1 N1 C1 122.7(6) . . . . ?
N3 B1 N1 N2 66.0(6) . . . . ?
N5 B1 N1 N2 -54.1(7) . . . . ?
C2 C3 N2 N1 -0.2(6) . . . . ?
C2 C3 N2 Dy1 -172.4(4) . . . . ?
C1 N1 N2 C3 0.1(6) . . . . ?
B1 N1 N2 C3 177.4(5) . . . . ?
C1 N1 N2 Dy1 172.8(4) . . . . ?
B1 N1 N2 Dy1 -9.8(7) . . . . ?
C5 C4 N3 N4 0.2(7) . . . . ?
C5 C4 N3 B1 179.9(6) . . . . ?
N5 B1 N3 C4 -128.1(6) . . . . ?
N1 B1 N3 C4 111.6(7) . . . . ?
N5 B1 N3 N4 51.7(7) . . . . ?
N1 B1 N3 N4 -68.7(6) . . . . ?
C5 C6 N4 N3 0.5(6) . . . . ?
C5 C6 N4 Dy1 163.6(4) . . . . ?
C4 N3 N4 C6 -0.4(6) . . . . ?
B1 N3 N4 C6 179.8(5) . . . . ?
C4 N3 N4 Dy1 -165.2(4) . . . . ?
B1 N3 N4 Dy1 15.0(7) . . . . ?
C8 C7 N5 N6 -1.0(7) . . . . ?
C8 C7 N5 B1 -176.1(6) . . . . ?
N3 B1 N5 C7 116.4(6) . . . . ?
N1 B1 N5 C7 -123.4(6) . . . . ?
N3 B1 N5 N6 -58.2(7) . . . . ?
N1 B1 N5 N6 62.0(7) . . . . ?
C8 C9 N6 N5 0.1(6) . . . . ?
C8 C9 N6 Dy1 -179.4(4) . . . . ?
C7 N5 N6 C9 0.6(6) . . . . ?
B1 N5 N6 C9 176.0(5) . . . . ?
C7 N5 N6 Dy1 -179.9(4) . . . . ?
B1 N5 N6 Dy1 -4.5(7) . . . . ?
C11 C10 N7 N8 1.2(7) . . . . ?
C11 C10 N7 B2 -174.9(6) . . . . ?
N11 B2 N7 C10 123.2(6) . . . . ?
N9 B2 N7 C10 -118.5(7) . . . . ?
N11 B2 N7 N8 -52.4(7) . . . . ?
N9 B2 N7 N8 65.9(6) . . . . ?
C11 C12 N8 N7 0.6(6) . . . . ?
C11 C12 N8 Dy1 -172.2(4) . . . . ?
C10 N7 N8 C12 -1.1(6) . . . . ?
B2 N7 N8 C12 175.2(5) . . . . ?
C10 N7 N8 Dy1 172.0(4) . . . . ?
B2 N7 N8 Dy1 -11.6(7) . . . . ?
C14 C13 N9 N10 -0.9(6) . . . . ?
C14 C13 N9 B2 179.2(5) . . . . ?
N11 B2 N9 C13 -133.3(6) . . . . ?
N7 B2 N9 C13 107.9(6) . . . . ?
N11 B2 N9 N10 46.7(7) . . . . ?
N7 B2 N9 N10 -72.1(6) . . . . ?
C14 C15 N10 N9 -0.1(6) . . . . ?
C14 C15 N10 Dy1 154.9(4) . . . . ?
C13 N9 N10 C15 0.6(6) . . . . ?
B2 N9 N10 C15 -179.5(5) . . . . ?
C13 N9 N10 Dy1 -157.3(3) . . . . ?
B2 N9 N10 Dy1 22.7(6) . . . . ?
C17 C16 N11 N12 -1.0(6) . . . . ?
C17 C16 N11 B2 -178.2(5) . . . . ?
N9 B2 N11 C16 113.0(6) . . . . ?
N7 B2 N11 C16 -127.9(6) . . . . ?
N9 B2 N11 N12 -63.9(6) . . . . ?
N7 B2 N11 N12 55.3(7) . . . . ?
C17 C18 N12 N11 -0.7(6) . . . . ?
C17 C18 N12 Dy1 172.4(3) . . . . ?
C16 N11 N12 C18 1.1(5) . . . . ?
B2 N11 N12 C18 178.4(5) . . . . ?
C16 N11 N12 Dy1 -172.9(3) . . . . ?
B2 N11 N12 Dy1 4.4(6) . . . . ?
C20 C19 N13 N14 -0.8(7) . . . . ?
C20 C19 N13 B3 173.3(6) . . . . ?
N15 B3 N13 C19 -109.1(7) . . . . ?
N17 B3 N13 C19 129.5(6) . . . . ?
N15 B3 N13 N14 64.5(7) . . . . ?
N17 B3 N13 N14 -56.9(7) . . . . ?
C20 C21 N14 N13 1.4(7) . . . . ?
C20 C21 N14 Dy2 -165.7(4) . . . . ?
C19 N13 N14 C21 -0.4(7) . . . . ?
B3 N13 N14 C21 -175.1(5) . . . . ?
C19 N13 N14 Dy2 167.5(4) . . . . ?
B3 N13 N14 Dy2 -7.3(7) . . . . ?
C23 C22 N15 N16 0.1(7) . . . . ?
C23 C22 N15 B3 -178.9(6) . . . . ?
N13 B3 N15 C22 121.3(6) . . . . ?
N17 B3 N15 C22 -119.2(6) . . . . ?
N13 B3 N15 N16 -57.7(7) . . . . ?
N17 B3 N15 N16 61.9(7) . . . . ?
C23 C24 N16 N15 -0.8(6) . . . . ?
C23 C24 N16 Dy2 -173.2(4) . . . . ?
C22 N15 N16 C24 0.4(6) . . . . ?
B3 N15 N16 C24 179.6(5) . . . . ?
C22 N15 N16 Dy2 173.0(4) . . . . ?
B3 N15 N16 Dy2 -7.9(7) . . . . ?
C26 C25 N17 N18 0.5(8) . . . . ?
C26 C25 N17 B3 176.7(6) . . . . ?
N15 B3 N17 N18 -57.2(8) . . . . ?
N13 B3 N17 N18 63.3(7) . . . . ?
N15 B3 N17 C25 127.1(7) . . . . ?
N13 B3 N17 C25 -112.5(7) . . . . ?
C26 C27 N18 N17 -0.6(7) . . . . ?
C26 C27 N18 Dy2 -176.8(4) . . . . ?
C25 N17 N18 C27 0.1(7) . . . . ?
B3 N17 N18 C27 -176.4(6) . . . . ?
C25 N17 N18 Dy2 176.6(4) . . . . ?
B3 N17 N18 Dy2 0.1(8) . . . . ?
C29 C28 N19 N20 -1.0(7) . . . . ?
C29 C28 N19 B4 177.7(6) . . . . ?
N23 B4 N19 C28 123.7(6) . . . . ?
N21 B4 N19 C28 -118.3(6) . . . . ?
N23 B4 N19 N20 -57.9(6) . . . . ?
N21 B4 N19 N20 60.2(7) . . . . ?
C29 C30 N20 N19 -0.5(7) . . . . ?
C29 C30 N20 Dy2 -172.0(4) . . . . ?
C28 N19 N20 C30 0.9(6) . . . . ?
B4 N19 N20 C30 -177.8(5) . . . . ?
C28 N19 N20 Dy2 173.3(4) . . . . ?
B4 N19 N20 Dy2 -5.4(7) . . . . ?
C32 C31 N21 N22 0.6(7) . . . . ?
C32 C31 N21 B4 176.6(6) . . . . ?
N23 B4 N21 C31 -121.8(7) . . . . ?
N19 B4 N21 C31 119.8(7) . . . . ?
N23 B4 N21 N22 53.7(7) . . . . ?
N19 B4 N21 N22 -64.6(6) . . . . ?
C32 C33 N22 N21 0.3(6) . . . . ?
C32 C33 N22 Dy2 169.3(4) . . . . ?
C31 N21 N22 C33 -0.5(6) . . . . ?
B4 N21 N22 C33 -176.8(5) . . . . ?
C31 N21 N22 Dy2 -170.3(4) . . . . ?
B4 N21 N22 Dy2 13.4(7) . . . . ?
C35 C34 N23 N24 -0.8(7) . . . . ?
C35 C34 N23 B4 -176.6(6) . . . . ?
N19 B4 N23 C34 -133.4(6) . . . . ?
N21 B4 N23 C34 107.0(7) . . . . ?
N19 B4 N23 N24 51.2(6) . . . . ?
N21 B4 N23 N24 -68.4(7) . . . . ?
C35 C36 N24 N23 -0.5(7) . . . . ?
C35 C36 N24 Dy2 161.6(4) . . . . ?
C34 N23 N24 C36 0.8(7) . . . . ?
B4 N23 N24 C36 177.0(5) . . . . ?
C34 N23 N24 Dy2 -162.3(4) . . . . ?
B4 N23 N24 Dy2 13.9(7) . . . . ?
C39 C38 O1 Dy1 7.2(9) . . . . ?
C37 C38 O1 Dy1 -169.9(4) . . . . ?
C39 C40 O2 Dy1 -6.0(10) . . . . ?
C41 C40 O2 Dy1 172.6(4) . . . . ?
C44 C43 O3 Dy2 18.2(9) . . . . ?
C42 C43 O3 Dy2 -163.6(4) . . . . ?
C44 C45 O4 Dy2 3.0(9) . . . . ?
C46 C45 O4 Dy2 -176.2(4) . . . . ?

_refine_diff_density_max         1.992
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_LM70213a_0m
_database_code_depnum_ccdc_archive 'CCDC 1979784'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H52 B4 Eu2 N24 O4, 1.849(C7 H8), 1.5(C6 H14)'
_chemical_formula_sum            'C67.94 H87.79 B4 Eu2 N24 O4'
_chemical_formula_weight         1651.85

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      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                   15.3596(10)
_cell_length_b                   15.8399(10)
_cell_length_c                   19.0548(8)
_cell_angle_alpha                68.0930(13)
_cell_angle_beta                 69.8068(18)
_cell_angle_gamma                69.0277(13)
_cell_volume                     3894.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9632
_cell_measurement_theta_min      2.3783
_cell_measurement_theta_max      33.2608

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1683
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.657
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            99098
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19249
_reflns_number_gt                16093
_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       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two hexane molecules are disordered over each two positions. One in a general 
position, the other located on an inversion center (but with both moieties 
being exactly centrosymmetric). All disordered moieties were restrained to have 
similar geometries using a combination of Shelxl SAME and SADI commands. C-C 
bond lengths in hexane molecules were restrained to target values. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.539(7) to 0.461(7) for the molecule in the 
general position, and to 0.427(8) to 0.573(8) for the other hexane molecule. 

A toluene molecule was refined as partially occupied and disordered over two 
moieties. Both disordered moieties were ill defined and were restrained to 
have similar geometries as another non-disordered toluene molecule. Their 
aromatic rings were constrained to resemble ideal hexagons with C-C bond 
distances of 1.39 Angstrom. The molecules were restrained to be close to 
planar and atoms to be close to isotropic. Uij components of ADPs for 
disordered atoms closer to each other than 2.0 Angstrom were restrained to 
be similar. Subject to these conditions the occupancy rates refined to 0.427(8) 
to 0.422(9). Additional electron density associated with this solvate area
was too ill defined for additional disorder refinement. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+7.7018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19249
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.137
_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 0.22248(2) 0.52221(2) 0.62189(2) 0.01806(4) Uani 1 1 d . . . . .
Eu2 Eu 0.30233(2) 0.71245(2) 0.09264(2) 0.01455(3) Uani 1 1 d . . . . .
O1 O 0.32180(14) 0.57950(15) 0.50428(11) 0.0243(4) Uani 1 1 d . . . . .
O2 O 0.17085(14) 0.51674(15) 0.52354(11) 0.0238(4) Uani 1 1 d . . . . .
O3 O 0.20880(14) 0.74112(14) 0.20936(11) 0.0226(4) Uani 1 1 d . . . . .
O4 O 0.36677(13) 0.59477(13) 0.19118(10) 0.0199(4) Uani 1 1 d . . . . .
B1 B 0.0840(3) 0.7169(3) 0.7133(2) 0.0354(8) Uani 1 1 d . . . . .
H1 H 0.047540 0.771393 0.735555 0.042 Uiso 1 1 calc R U . . .
B2 B 0.3167(2) 0.2774(2) 0.7294(2) 0.0283(7) Uani 1 1 d . . . . .
H2 H 0.340716 0.211002 0.760436 0.034 Uiso 1 1 calc R U . . .
B3 B 0.1449(2) 0.6554(2) 0.01771(19) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.101588 0.640777 -0.002578 0.027 Uiso 1 1 calc R U . . .
B4 B 0.4936(2) 0.8358(2) -0.01904(19) 0.0231(6) Uani 1 1 d . . . . .
H4 H 0.546332 0.867809 -0.049544 0.028 Uiso 1 1 calc R U . . .
N1 N 0.0326(2) 0.7176(2) 0.65641(16) 0.0357(6) Uani 1 1 d . . . . .
N2 N 0.06581(19) 0.6525(2) 0.61586(16) 0.0324(6) Uani 1 1 d . . . . .
N3 N 0.1879(2) 0.7248(2) 0.67124(16) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.25171(19) 0.66479(19) 0.62925(15) 0.0303(6) Uani 1 1 d . . . . .
N5 N 0.08641(18) 0.6254(2) 0.77918(15) 0.0292(5) Uani 1 1 d . . . . .
N6 N 0.12630(18) 0.5410(2) 0.76319(14) 0.0286(5) Uani 1 1 d . . . . .
N7 N 0.36391(18) 0.28765(18) 0.64204(15) 0.0271(5) Uani 1 1 d . . . . .
N8 N 0.34592(18) 0.37298(18) 0.58789(14) 0.0253(5) Uani 1 1 d . . . . .
N9 N 0.34460(17) 0.34489(18) 0.75352(14) 0.0262(5) Uani 1 1 d . . . . .
N10 N 0.32840(17) 0.43939(18) 0.71661(14) 0.0241(5) Uani 1 1 d . . . . .
N11 N 0.20631(18) 0.30096(18) 0.74195(14) 0.0257(5) Uani 1 1 d . . . . .
N12 N 0.15616(17) 0.38359(18) 0.70017(14) 0.0250(5) Uani 1 1 d . . . . .
N13 N 0.24104(16) 0.65791(17) -0.04379(13) 0.0218(5) Uani 1 1 d . . . . .
N14 N 0.31583(16) 0.67205(17) -0.03025(13) 0.0210(5) Uani 1 1 d . . . . .
N15 N 0.09643(16) 0.75197(17) 0.03419(13) 0.0209(5) Uani 1 1 d . . . . .
N16 N 0.13691(16) 0.78786(16) 0.06645(13) 0.0204(4) Uani 1 1 d . . . . .
N17 N 0.16227(16) 0.57821(16) 0.09383(14) 0.0206(4) Uani 1 1 d . . . . .
N18 N 0.22170(16) 0.57830(16) 0.13320(13) 0.0209(5) Uani 1 1 d . . . . .
N19 N 0.45484(17) 0.85058(16) 0.06291(14) 0.0219(5) Uani 1 1 d . . . . .
N20 N 0.38407(17) 0.81166(16) 0.11824(14) 0.0223(5) Uani 1 1 d . . . . .
N21 N 0.41067(17) 0.88007(16) -0.06071(13) 0.0226(5) Uani 1 1 d . . . . .
N22 N 0.32419(16) 0.85798(16) -0.02761(13) 0.0213(5) Uani 1 1 d . . . . .
N23 N 0.53292(16) 0.72990(16) -0.01207(14) 0.0214(5) Uani 1 1 d . . . . .
N24 N 0.47770(16) 0.66798(15) 0.03103(13) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.4033(2) 0.6546(3) 0.37957(17) 0.0341(7) Uani 1 1 d . . . . .
H1A H 0.406069 0.665392 0.324825 0.051 Uiso 1 1 calc R U . . .
H1B H 0.465420 0.614960 0.390613 0.051 Uiso 1 1 calc R U . . .
H1C H 0.388749 0.715172 0.389522 0.051 Uiso 1 1 calc R U . . .
C2 C 0.32549(19) 0.60548(19) 0.43166(15) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.26381(19) 0.58904(19) 0.39996(15) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.19199(19) 0.5419(2) 0.44905(15) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.1328(2) 0.5175(3) 0.41401(17) 0.0325(7) Uani 1 1 d . . . . .
H5A H 0.083914 0.574259 0.395479 0.049 Uiso 1 1 calc R U . . .
H5B H 0.101365 0.469713 0.453678 0.049 Uiso 1 1 calc R U . . .
H5C H 0.174844 0.492692 0.370151 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1284(3) 0.7607(3) 0.33401(19) 0.0408(8) Uani 1 1 d . . . . .
H6A H 0.122436 0.828366 0.309853 0.061 Uiso 1 1 calc R U . . .
H6B H 0.143353 0.741610 0.384638 0.061 Uiso 1 1 calc R U . . .
H6C H 0.067684 0.747383 0.341525 0.061 Uiso 1 1 calc R U . . .
C7 C 0.20825(19) 0.7061(2) 0.28157(15) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.27409(19) 0.62328(19) 0.31340(15) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.34779(19) 0.57046(19) 0.26502(15) 0.0191(5) Uani 1 1 d . . . . .
C10 C 0.4088(2) 0.4756(2) 0.30175(17) 0.0286(6) Uani 1 1 d . . . . .
H10A H 0.449587 0.444324 0.261325 0.043 Uiso 1 1 calc R U . . .
H10B H 0.366961 0.436431 0.340698 0.043 Uiso 1 1 calc R U . . .
H10C H 0.449324 0.484469 0.327039 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0540(3) 0.7733(3) 0.6445(2) 0.0499(10) Uani 1 1 d . . . . .
H11 H -0.091977 0.823748 0.666597 0.060 Uiso 1 1 calc R U . . .
C12 C -0.0784(3) 0.7455(3) 0.5955(3) 0.0561(11) Uani 1 1 d . . . . .
H12 H -0.135240 0.771836 0.576982 0.067 Uiso 1 1 calc R U . . .
C13 C -0.0017(2) 0.6701(3) 0.5790(2) 0.0405(8) Uani 1 1 d . . . . .
H13 H 0.002407 0.635642 0.545943 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2311(4) 0.7843(3) 0.6707(3) 0.0613(13) Uani 1 1 d . . . . .
H14 H 0.201987 0.832384 0.696350 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3244(4) 0.7654(4) 0.6273(3) 0.0663(14) Uani 1 1 d . . . . .
H15 H 0.371803 0.796792 0.617021 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3340(3) 0.6905(3) 0.6020(2) 0.0411(8) Uani 1 1 d . . . . .
H16 H 0.390842 0.661437 0.569798 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0623(2) 0.6115(3) 0.85740(18) 0.0331(7) Uani 1 1 d . . . . .
H17 H 0.033345 0.659689 0.882949 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0863(2) 0.5172(3) 0.89333(18) 0.0338(7) Uani 1 1 d . . . . .
H18 H 0.078324 0.486554 0.947667 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1253(2) 0.4757(3) 0.83246(17) 0.0321(7) Uani 1 1 d . . . . .
H19 H 0.148185 0.409630 0.839287 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4244(2) 0.2217(2) 0.6070(2) 0.0380(8) Uani 1 1 d . . . . .
H20 H 0.447164 0.156874 0.632672 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4482(3) 0.2635(3) 0.5278(2) 0.0431(9) Uani 1 1 d . . . . .
H21 H 0.489802 0.234543 0.488234 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3973(2) 0.3579(2) 0.51903(18) 0.0331(7) Uani 1 1 d . . . . .
H22 H 0.398862 0.405424 0.470397 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3877(2) 0.3237(3) 0.81114(18) 0.0357(7) Uani 1 1 d . . . . .
H23 H 0.406337 0.262519 0.845226 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4002(2) 0.4041(3) 0.81263(19) 0.0393(8) Uani 1 1 d . . . . .
H24 H 0.428780 0.410402 0.846743 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3616(2) 0.4748(2) 0.75305(18) 0.0304(7) Uani 1 1 d . . . . .
H25 H 0.359066 0.539526 0.739930 0.037 Uiso 1 1 calc R U . . .
C26 C 0.1458(2) 0.2466(2) 0.78824(18) 0.0346(7) Uani 1 1 d . . . . .
H26 H 0.163157 0.185477 0.822770 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0549(2) 0.2941(3) 0.77725(19) 0.0371(8) Uani 1 1 d . . . . .
H27 H -0.002089 0.273386 0.802158 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0648(2) 0.3791(2) 0.72178(18) 0.0310(7) Uani 1 1 d . . . . .
H28 H 0.013827 0.427369 0.701856 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2640(2) 0.6541(2) -0.11755(18) 0.0312(7) Uani 1 1 d . . . . .
H29 H 0.223879 0.644733 -0.140834 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3551(2) 0.6660(2) -0.15380(18) 0.0313(7) Uani 1 1 d . . . . .
H30 H 0.390139 0.666590 -0.205881 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3841(2) 0.6769(2) -0.09686(16) 0.0236(6) Uani 1 1 d . . . . .
H31 H 0.444674 0.686522 -0.104400 0.028 Uiso 1 1 calc R U . . .
C32 C 0.0101(2) 0.8109(2) 0.02425(17) 0.0267(6) Uani 1 1 d . . . . .
H32 H -0.031976 0.801297 0.002892 0.032 Uiso 1 1 calc R U . . .
C33 C -0.0071(2) 0.8868(2) 0.05005(18) 0.0288(6) Uani 1 1 d . . . . .
H33 H -0.061839 0.939563 0.050108 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0735(2) 0.8693(2) 0.07605(17) 0.0257(6) Uani 1 1 d . . . . .
H34 H 0.082546 0.909674 0.097817 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1254(2) 0.5035(2) 0.13090(19) 0.0288(6) Uani 1 1 d . . . . .
H35 H 0.082164 0.488577 0.114602 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1601(2) 0.4522(2) 0.1961(2) 0.0336(7) Uani 1 1 d . . . . .
H36 H 0.146357 0.395926 0.233527 0.040 Uiso 1 1 calc R U . . .
C37 C 0.2199(2) 0.5014(2) 0.19489(17) 0.0278(6) Uani 1 1 d . . . . .
H37 H 0.255140 0.482793 0.232951 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4815(2) 0.9013(2) 0.09117(18) 0.0281(6) Uani 1 1 d . . . . .
H38 H 0.528964 0.935182 0.063559 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4285(2) 0.8957(2) 0.1666(2) 0.0335(7) Uani 1 1 d . . . . .
H39 H 0.431554 0.924063 0.201420 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3688(2) 0.8389(2) 0.18068(18) 0.0273(6) Uani 1 1 d . . . . .
H40 H 0.323429 0.821925 0.228544 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4115(2) 0.9392(2) -0.13274(18) 0.0321(7) Uani 1 1 d . . . . .
H41 H 0.463656 0.964357 -0.167358 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3244(3) 0.9575(2) -0.14821(19) 0.0364(7) Uani 1 1 d . . . . .
H42 H 0.304044 0.997191 -0.194368 0.044 Uiso 1 1 calc R U . . .
C43 C 0.2727(2) 0.9050(2) -0.08132(17) 0.0282(6) Uani 1 1 d . . . . .
H43 H 0.209261 0.902788 -0.074529 0.034 Uiso 1 1 calc R U . . .
C44 C 0.6217(2) 0.6825(2) -0.04339(19) 0.0323(7) Uani 1 1 d . . . . .
H44 H 0.673360 0.709647 -0.075674 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6250(2) 0.5883(2) -0.0208(2) 0.0328(7) Uani 1 1 d . . . . .
H45 H 0.677921 0.538167 -0.034159 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5339(2) 0.5828(2) 0.02582(17) 0.0240(6) Uani 1 1 d . . . . .
H46 H 0.514160 0.525999 0.050668 0.029 Uiso 1 1 calc R U . . .
C47 C 0.1827(3) 0.0969(3) 0.1277(2) 0.0590(12) Uani 1 1 d D . . . .
C48 C 0.2239(3) 0.0592(3) 0.0656(3) 0.0576(11) Uani 1 1 d D . . . .
H48 H 0.239106 -0.007014 0.074804 0.069 Uiso 1 1 calc R U . . .
C49 C 0.2432(3) 0.1156(4) -0.0085(3) 0.0642(14) Uani 1 1 d D . . . .
H49 H 0.272032 0.088624 -0.050821 0.077 Uiso 1 1 calc R U . . .
C50 C 0.2211(3) 0.2119(4) -0.0226(3) 0.0692(16) Uani 1 1 d D . . . .
H50 H 0.234383 0.251501 -0.074524 0.083 Uiso 1 1 calc R U . . .
C51 C 0.1797(3) 0.2499(3) 0.0390(3) 0.0584(12) Uani 1 1 d D . . . .
H51 H 0.164393 0.316205 0.029824 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1606(3) 0.1926(3) 0.1135(3) 0.0592(12) Uani 1 1 d D . . . .
H52 H 0.131715 0.219354 0.155884 0.071 Uiso 1 1 calc R U . . .
C53 C 0.1635(5) 0.0380(4) 0.2076(3) 0.113(3) Uani 1 1 d D . . . .
H53A H 0.106115 0.072266 0.238797 0.169 Uiso 1 1 calc R U . . .
H53B H 0.218663 0.021975 0.229195 0.169 Uiso 1 1 calc R U . . .
H53C H 0.152690 -0.019927 0.208881 0.169 Uiso 1 1 calc R U . . .
C54 C 0.0953(12) -0.0720(8) 0.8120(6) 0.068(3) Uani 0.539(7) 1 d D U P A 1
H54A H 0.063932 -0.092231 0.786511 0.102 Uiso 0.539(7) 1 calc R U P A 1
H54B H 0.053850 -0.067039 0.863332 0.102 Uiso 0.539(7) 1 calc R U P A 1
H54C H 0.156841 -0.118211 0.818244 0.102 Uiso 0.539(7) 1 calc R U P A 1
C55 C 0.1129(7) 0.0229(6) 0.7625(5) 0.0622(19) Uani 0.539(7) 1 d D U P A 1
H55A H 0.050012 0.069865 0.759941 0.075 Uiso 0.539(7) 1 calc R U P A 1
H55B H 0.145500 0.042039 0.788521 0.075 Uiso 0.539(7) 1 calc R U P A 1
C56 C 0.1722(11) 0.0258(7) 0.6810(7) 0.101(3) Uani 0.539(7) 1 d D U P A 1
H56A H 0.128470 0.039099 0.648077 0.121 Uiso 0.539(7) 1 calc R U P A 1
H56B H 0.216107 -0.037794 0.681556 0.121 Uiso 0.539(7) 1 calc R U P A 1
C57 C 0.2316(8) 0.0960(7) 0.6423(8) 0.098(3) Uani 0.539(7) 1 d D U P A 1
H57A H 0.259698 0.101069 0.679718 0.117 Uiso 0.539(7) 1 calc R U P A 1
H57B H 0.283893 0.079178 0.597785 0.117 Uiso 0.539(7) 1 calc R U P A 1
C58 C 0.1601(10) 0.1833(8) 0.6161(8) 0.115(3) Uani 0.539(7) 1 d D U P A 1
H58A H 0.120883 0.203834 0.663233 0.138 Uiso 0.539(7) 1 calc R U P A 1
H58B H 0.116963 0.165207 0.599016 0.138 Uiso 0.539(7) 1 calc R U P A 1
C59 C 0.1828(12) 0.2695(8) 0.5543(7) 0.071(3) Uani 0.539(7) 1 d D U P A 1
H59A H 0.226461 0.252052 0.507475 0.107 Uiso 0.539(7) 1 calc R U P A 1
H59B H 0.213674 0.298333 0.573280 0.107 Uiso 0.539(7) 1 calc R U P A 1
H59C H 0.123314 0.314572 0.541673 0.107 Uiso 0.539(7) 1 calc R U P A 1
C54B C 0.0713(19) -0.0600(14) 0.8217(11) 0.101(6) Uani 0.461(7) 1 d D U P A 2
H54D H 0.128970 -0.112679 0.817035 0.151 Uiso 0.461(7) 1 calc R U P A 2
H54E H 0.013929 -0.083602 0.841826 0.151 Uiso 0.461(7) 1 calc R U P A 2
H54F H 0.072495 -0.029509 0.857509 0.151 Uiso 0.461(7) 1 calc R U P A 2
C55B C 0.0693(11) 0.0068(11) 0.7468(8) 0.104(4) Uani 0.461(7) 1 d D U P A 2
H55C H 0.010834 0.058896 0.754885 0.124 Uiso 0.461(7) 1 calc R U P A 2
H55D H 0.058503 -0.024376 0.715352 0.124 Uiso 0.461(7) 1 calc R U P A 2
C56B C 0.1458(11) 0.0508(10) 0.6976(9) 0.088(3) Uani 0.461(7) 1 d D U P A 2
H56C H 0.204834 -0.001741 0.693112 0.106 Uiso 0.461(7) 1 calc R U P A 2
H56D H 0.153489 0.084840 0.728419 0.106 Uiso 0.461(7) 1 calc R U P A 2
C57B C 0.1503(10) 0.1153(11) 0.6190(9) 0.108(3) Uani 0.461(7) 1 d D U P A 2
H57C H 0.092401 0.169082 0.622728 0.129 Uiso 0.461(7) 1 calc R U P A 2
H57D H 0.142756 0.082174 0.587361 0.129 Uiso 0.461(7) 1 calc R U P A 2
C58B C 0.2316(11) 0.1558(10) 0.5730(10) 0.109(4) Uani 0.461(7) 1 d D U P A 2
H58C H 0.270437 0.145872 0.608792 0.130 Uiso 0.461(7) 1 calc R U P A 2
H58D H 0.272269 0.119241 0.535433 0.130 Uiso 0.461(7) 1 calc R U P A 2
C59B C 0.2115(19) 0.2551(11) 0.5295(12) 0.102(5) Uani 0.461(7) 1 d D U P A 2
H59D H 0.260309 0.264414 0.479956 0.154 Uiso 0.461(7) 1 calc R U P A 2
H59E H 0.212899 0.292303 0.560066 0.154 Uiso 0.461(7) 1 calc R U P A 2
H59F H 0.147837 0.275672 0.519031 0.154 Uiso 0.461(7) 1 calc R U P A 2
C60 C 0.1922(16) 0.8530(13) 0.4637(15) 0.126(5) Uani 0.427(8) 1 d D U P B 1
H60A H 0.182149 0.865816 0.412176 0.190 Uiso 0.427(8) 1 calc R U P B 1
H60B H 0.174485 0.794844 0.498423 0.190 Uiso 0.427(8) 1 calc R U P B 1
H60C H 0.259988 0.845649 0.458627 0.190 Uiso 0.427(8) 1 calc R U P B 1
C61 C 0.1286(15) 0.9365(15) 0.4982(14) 0.141(5) Uani 0.427(8) 1 d D U P B 1
H61A H 0.117694 0.915961 0.555634 0.169 Uiso 0.427(8) 1 calc R U P B 1
H61B H 0.159734 0.988867 0.476407 0.169 Uiso 0.427(8) 1 calc R U P B 1
C62 C 0.0337(12) 0.9677(15) 0.4750(13) 0.141(5) Uani 0.427(8) 1 d D U P B 1
H62A H 0.041331 1.001937 0.418785 0.170 Uiso 0.427(8) 1 calc R U P B 1
H62B H 0.009235 0.912789 0.486328 0.170 Uiso 0.427(8) 1 calc R U P B 1
C60B C 0.2210(14) 0.8852(15) 0.4452(15) 0.177(7) Uani 0.573(8) 1 d D U P B 2
H60D H 0.251919 0.889911 0.389924 0.266 Uiso 0.573(8) 1 calc R U P B 2
H60E H 0.243501 0.820589 0.476817 0.266 Uiso 0.573(8) 1 calc R U P B 2
H60F H 0.237501 0.928964 0.460566 0.266 Uiso 0.573(8) 1 calc R U P B 2
C61B C 0.1085(14) 0.9111(14) 0.4583(11) 0.163(5) Uani 0.573(8) 1 d D U P B 2
H61C H 0.093396 0.940171 0.406589 0.195 Uiso 0.573(8) 1 calc R U P B 2
H61D H 0.088290 0.851702 0.482295 0.195 Uiso 0.573(8) 1 calc R U P B 2
C62B C 0.0503(7) 0.9748(13) 0.5069(12) 0.151(5) Uani 0.573(8) 1 d D U P B 2
H62C H 0.084166 1.022571 0.496169 0.181 Uiso 0.573(8) 1 calc R U P B 2
H62D H 0.044258 0.937999 0.562437 0.181 Uiso 0.573(8) 1 calc R U P B 2
C63 C 0.3813(11) 0.1883(11) 0.3142(12) 0.197(5) Uani 0.427(8) 1 d DG U P B 1
C64 C 0.3475(13) 0.1883(13) 0.2552(10) 0.190(6) Uani 0.427(8) 1 d DG U P B 1
H64 H 0.342177 0.241923 0.210923 0.228 Uiso 0.427(8) 1 calc R U P B 1
C65 C 0.3215(14) 0.1100(16) 0.2610(12) 0.194(6) Uani 0.427(8) 1 d DG U P B 1
H65 H 0.298391 0.110078 0.220747 0.233 Uiso 0.427(8) 1 calc R U P B 1
C66 C 0.3292(14) 0.0316(13) 0.3258(14) 0.205(6) Uani 0.427(8) 1 d DG U P B 1
H66 H 0.311456 -0.021891 0.329825 0.246 Uiso 0.427(8) 1 calc R U P B 1
C67 C 0.3630(15) 0.0316(12) 0.3848(12) 0.209(6) Uani 0.427(8) 1 d DG U P B 1
H67 H 0.368308 -0.022018 0.429080 0.251 Uiso 0.427(8) 1 calc R U P B 1
C68 C 0.3890(14) 0.1099(15) 0.3790(11) 0.201(6) Uani 0.427(8) 1 d DG U P B 1
H68 H 0.412095 0.109826 0.419258 0.242 Uiso 0.427(8) 1 calc R U P B 1
C69 C 0.4074(18) 0.2641(11) 0.3107(17) 0.245(10) Uani 0.427(8) 1 d D U P B 1
H69A H 0.468979 0.242186 0.324834 0.294 Uiso 0.427(8) 1 calc R U P B 1
H69B H 0.358033 0.297507 0.347093 0.294 Uiso 0.427(8) 1 calc R U P B 1
H69C H 0.413788 0.306837 0.257532 0.294 Uiso 0.427(8) 1 calc R U P B 1
C63B C 0.3411(13) 0.0803(14) 0.3338(12) 0.202(6) Uani 0.422(9) 1 d DG U P C 2
C64B C 0.3325(14) 0.1635(16) 0.2733(11) 0.190(6) Uani 0.422(9) 1 d DG U P C 2
H64B H 0.284432 0.182118 0.245828 0.228 Uiso 0.422(9) 1 calc R U P C 2
C65B C 0.3944(17) 0.2195(13) 0.2529(10) 0.183(6) Uani 0.422(9) 1 d DG U P C 2
H65B H 0.388516 0.276444 0.211550 0.220 Uiso 0.422(9) 1 calc R U P C 2
C66B C 0.4648(15) 0.1923(15) 0.2931(14) 0.193(6) Uani 0.422(9) 1 d DG U P C 2
H66B H 0.507034 0.230614 0.279157 0.231 Uiso 0.422(9) 1 calc R U P C 2
C67B C 0.4734(14) 0.1091(17) 0.3536(13) 0.199(6) Uani 0.422(9) 1 d DG U P C 2
H67B H 0.521469 0.090457 0.381042 0.239 Uiso 0.422(9) 1 calc R U P C 2
C68B C 0.4115(16) 0.0530(12) 0.3740(10) 0.204(6) Uani 0.422(9) 1 d DG U P C 2
H68B H 0.417386 -0.003870 0.415321 0.245 Uiso 0.422(9) 1 calc R U P C 2
C69B C 0.294(2) 0.0050(18) 0.3722(16) 0.241(10) Uani 0.422(9) 1 d D U P C 2
H69D H 0.316175 -0.034368 0.419736 0.289 Uiso 0.422(9) 1 calc R U P C 2
H69E H 0.310549 -0.033512 0.337151 0.289 Uiso 0.422(9) 1 calc R U P C 2
H69F H 0.224590 0.031648 0.385793 0.289 Uiso 0.422(9) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.2991(19) . ?
Eu1 O2 2.3119(19) . ?
Eu1 N12 2.488(2) . ?
Eu1 N4 2.515(3) . ?
Eu1 N10 2.522(2) . ?
Eu1 N2 2.554(3) . ?
Eu1 N8 2.586(2) . ?
Eu1 N6 2.656(2) . ?
Eu2 O3 2.3016(19) . ?
Eu2 O4 2.3088(18) . ?
Eu2 N24 2.491(2) . ?
Eu2 N16 2.528(2) . ?
Eu2 N14 2.574(2) . ?
Eu2 N18 2.578(2) . ?
Eu2 N20 2.587(2) . ?
Eu2 N22 2.600(2) . ?
O1 C2 1.275(3) . ?
O2 C4 1.277(3) . ?
O3 C7 1.275(3) . ?
O4 C9 1.267(3) . ?
B1 N5 1.521(5) . ?
B1 N1 1.541(5) . ?
B1 N3 1.546(5) . ?
B1 H1 1.0000 . ?
B2 N9 1.539(4) . ?
B2 N7 1.541(4) . ?
B2 N11 1.550(4) . ?
B2 H2 1.0000 . ?
B3 N13 1.539(4) . ?
B3 N15 1.541(4) . ?
B3 N17 1.543(4) . ?
B3 H3 1.0000 . ?
B4 N23 1.537(4) . ?
B4 N19 1.542(4) . ?
B4 N21 1.545(4) . ?
B4 H4 1.0000 . ?
N1 C11 1.349(5) . ?
N1 N2 1.366(4) . ?
N2 C13 1.340(4) . ?
N3 C14 1.327(5) . ?
N3 N4 1.366(4) . ?
N4 C16 1.338(4) . ?
N5 C17 1.356(4) . ?
N5 N6 1.359(4) . ?
N6 C19 1.338(4) . ?
N7 C20 1.340(4) . ?
N7 N8 1.363(3) . ?
N8 C22 1.336(4) . ?
N9 C23 1.350(4) . ?
N9 N10 1.366(3) . ?
N10 C25 1.340(4) . ?
N11 C26 1.350(4) . ?
N11 N12 1.365(3) . ?
N12 C28 1.340(4) . ?
N13 C29 1.345(4) . ?
N13 N14 1.367(3) . ?
N14 C31 1.335(3) . ?
N15 C32 1.350(4) . ?
N15 N16 1.366(3) . ?
N16 C34 1.341(4) . ?
N17 C35 1.342(4) . ?
N17 N18 1.368(3) . ?
N18 C37 1.342(4) . ?
N19 C38 1.346(3) . ?
N19 N20 1.370(3) . ?
N20 C40 1.332(4) . ?
N21 C41 1.341(4) . ?
N21 N22 1.369(3) . ?
N22 C43 1.340(4) . ?
N23 C44 1.348(4) . ?
N23 N24 1.367(3) . ?
N24 C46 1.336(3) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.421(4) . ?
C3 C4 1.417(4) . ?
C3 C8 1.501(3) . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.513(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.412(4) . ?
C8 C9 1.417(4) . ?
C9 C10 1.512(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.369(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.361(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.367(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.375(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.376(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.372(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.373(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.376(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.369(6) . ?
C47 C48 1.376(6) . ?
C47 C53 1.451(7) . ?
C48 C49 1.356(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.367(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.509(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.499(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.504(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.465(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.493(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C54B C55B 1.427(15) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B C56B 1.443(15) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.460(15) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.462(14) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B C59B 1.454(15) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60 C61 1.555(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.526(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C62 1.523(10) 2_576 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C60B C61B 1.577(17) . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B C62B 1.468(16) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C62B 1.527(10) 2_576 ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63 C69 1.369(13) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C63B C64B 1.3900 . ?
C63B C68B 1.3900 . ?
C63B C69B 1.439(16) . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B H68B 0.9500 . ?
C69B H69D 0.9800 . ?
C69B H69E 0.9800 . ?
C69B H69F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O2 71.68(7) . . ?
O1 Eu1 N12 141.94(8) . . ?
O2 Eu1 N12 84.06(7) . . ?
O1 Eu1 N4 73.06(8) . . ?
O2 Eu1 N4 125.56(8) . . ?
N12 Eu1 N4 143.93(8) . . ?
O1 Eu1 N10 105.42(7) . . ?
O2 Eu1 N10 147.65(8) . . ?
N12 Eu1 N10 79.81(8) . . ?
N4 Eu1 N10 81.52(9) . . ?
O1 Eu1 N2 101.38(8) . . ?
O2 Eu1 N2 74.46(8) . . ?
N12 Eu1 N2 99.69(9) . . ?
N4 Eu1 N2 73.46(9) . . ?
N10 Eu1 N2 135.79(8) . . ?
O1 Eu1 N8 75.65(7) . . ?
O2 Eu1 N8 78.89(7) . . ?
N12 Eu1 N8 71.11(8) . . ?
N4 Eu1 N8 129.11(8) . . ?
N10 Eu1 N8 69.42(8) . . ?
N2 Eu1 N8 152.62(8) . . ?
O1 Eu1 N6 146.82(8) . . ?
O2 Eu1 N6 130.82(7) . . ?
N12 Eu1 N6 70.80(8) . . ?
N4 Eu1 N6 73.76(8) . . ?
N10 Eu1 N6 68.94(8) . . ?
N2 Eu1 N6 69.33(8) . . ?
N8 Eu1 N6 127.16(8) . . ?
O3 Eu2 O4 72.17(7) . . ?
O3 Eu2 N24 136.14(7) . . ?
O4 Eu2 N24 75.96(7) . . ?
O3 Eu2 N16 77.50(7) . . ?
O4 Eu2 N16 135.93(7) . . ?
N24 Eu2 N16 144.61(7) . . ?
O3 Eu2 N14 148.32(7) . . ?
O4 Eu2 N14 118.65(7) . . ?
N24 Eu2 N14 74.40(7) . . ?
N16 Eu2 N14 75.38(7) . . ?
O3 Eu2 N18 85.57(7) . . ?
O4 Eu2 N18 73.45(7) . . ?
N24 Eu2 N18 113.25(7) . . ?
N16 Eu2 N18 73.03(7) . . ?
N14 Eu2 N18 71.11(7) . . ?
O3 Eu2 N20 75.41(7) . . ?
O4 Eu2 N20 83.36(7) . . ?
N24 Eu2 N20 71.65(7) . . ?
N16 Eu2 N20 118.98(7) . . ?
N14 Eu2 N20 132.85(7) . . ?
N18 Eu2 N20 153.67(7) . . ?
O3 Eu2 N22 117.30(7) . . ?
O4 Eu2 N22 146.95(7) . . ?
N24 Eu2 N22 77.20(7) . . ?
N16 Eu2 N22 75.98(7) . . ?
N14 Eu2 N22 71.24(7) . . ?
N18 Eu2 N22 135.89(7) . . ?
N20 Eu2 N22 70.08(7) . . ?
C2 O1 Eu1 139.21(17) . . ?
C4 O2 Eu1 137.91(17) . . ?
C7 O3 Eu2 138.21(18) . . ?
C9 O4 Eu2 137.95(17) . . ?
N5 B1 N1 108.9(3) . . ?
N5 B1 N3 109.4(3) . . ?
N1 B1 N3 110.9(3) . . ?
N5 B1 H1 109.2 . . ?
N1 B1 H1 109.2 . . ?
N3 B1 H1 109.2 . . ?
N9 B2 N7 108.3(2) . . ?
N9 B2 N11 111.7(3) . . ?
N7 B2 N11 108.3(2) . . ?
N9 B2 H2 109.5 . . ?
N7 B2 H2 109.5 . . ?
N11 B2 H2 109.5 . . ?
N13 B3 N15 110.0(2) . . ?
N13 B3 N17 109.9(2) . . ?
N15 B3 N17 109.7(2) . . ?
N13 B3 H3 109.1 . . ?
N15 B3 H3 109.1 . . ?
N17 B3 H3 109.1 . . ?
N23 B4 N19 109.8(2) . . ?
N23 B4 N21 110.4(2) . . ?
N19 B4 N21 108.6(2) . . ?
N23 B4 H4 109.4 . . ?
N19 B4 H4 109.4 . . ?
N21 B4 H4 109.4 . . ?
C11 N1 N2 109.4(3) . . ?
C11 N1 B1 127.1(3) . . ?
N2 N1 B1 123.2(3) . . ?
C13 N2 N1 106.0(3) . . ?
C13 N2 Eu1 130.3(2) . . ?
N1 N2 Eu1 123.60(19) . . ?
C14 N3 N4 109.2(3) . . ?
C14 N3 B1 128.6(3) . . ?
N4 N3 B1 122.1(3) . . ?
C16 N4 N3 106.5(3) . . ?
C16 N4 Eu1 127.8(2) . . ?
N3 N4 Eu1 125.23(19) . . ?
C17 N5 N6 109.7(3) . . ?
C17 N5 B1 129.6(3) . . ?
N6 N5 B1 120.3(2) . . ?
C19 N6 N5 105.7(2) . . ?
C19 N6 Eu1 129.0(2) . . ?
N5 N6 Eu1 123.70(19) . . ?
C20 N7 N8 110.1(3) . . ?
C20 N7 B2 129.2(3) . . ?
N8 N7 B2 120.7(2) . . ?
C22 N8 N7 105.7(2) . . ?
C22 N8 Eu1 130.8(2) . . ?
N7 N8 Eu1 123.20(17) . . ?
C23 N9 N10 109.3(3) . . ?
C23 N9 B2 127.9(3) . . ?
N10 N9 B2 122.8(2) . . ?
C25 N10 N9 106.0(2) . . ?
C25 N10 Eu1 130.2(2) . . ?
N9 N10 Eu1 122.43(17) . . ?
C26 N11 N12 109.1(3) . . ?
C26 N11 B2 129.0(3) . . ?
N12 N11 B2 121.8(2) . . ?
C28 N12 N11 106.5(2) . . ?
C28 N12 Eu1 128.7(2) . . ?
N11 N12 Eu1 123.69(17) . . ?
C29 N13 N14 109.6(2) . . ?
C29 N13 B3 128.4(2) . . ?
N14 N13 B3 121.9(2) . . ?
C31 N14 N13 105.9(2) . . ?
C31 N14 Eu2 129.90(18) . . ?
N13 N14 Eu2 123.14(16) . . ?
C32 N15 N16 109.7(2) . . ?
C32 N15 B3 128.2(2) . . ?
N16 N15 B3 122.0(2) . . ?
C34 N16 N15 105.7(2) . . ?
C34 N16 Eu2 130.09(19) . . ?
N15 N16 Eu2 124.13(16) . . ?
C35 N17 N18 110.1(2) . . ?
C35 N17 B3 128.0(2) . . ?
N18 N17 B3 121.9(2) . . ?
C37 N18 N17 105.2(2) . . ?
C37 N18 Eu2 131.66(19) . . ?
N17 N18 Eu2 123.00(16) . . ?
C38 N19 N20 110.2(2) . . ?
C38 N19 B4 127.8(2) . . ?
N20 N19 B4 122.0(2) . . ?
C40 N20 N19 105.6(2) . . ?
C40 N20 Eu2 131.39(19) . . ?
N19 N20 Eu2 122.96(16) . . ?
C41 N21 N22 109.9(2) . . ?
C41 N21 B4 127.8(2) . . ?
N22 N21 B4 122.2(2) . . ?
C43 N22 N21 105.6(2) . . ?
C43 N22 Eu2 129.68(19) . . ?
N21 N22 Eu2 121.71(16) . . ?
C44 N23 N24 109.4(2) . . ?
C44 N23 B4 128.8(2) . . ?
N24 N23 B4 121.9(2) . . ?
C46 N24 N23 106.3(2) . . ?
C46 N24 Eu2 128.00(18) . . ?
N23 N24 Eu2 125.31(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.0(2) . . ?
O1 C2 C1 114.8(2) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 C8 119.6(2) . . ?
C2 C3 C8 119.5(2) . . ?
O2 C4 C3 125.4(2) . . ?
O2 C4 C5 114.5(2) . . ?
C3 C4 C5 120.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 125.1(2) . . ?
O3 C7 C6 114.5(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 C9 120.9(2) . . ?
C7 C8 C3 119.5(2) . . ?
C9 C8 C3 119.6(2) . . ?
O4 C9 C8 125.3(2) . . ?
O4 C9 C10 115.1(2) . . ?
C8 C9 C10 119.6(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 109.0(3) . . ?
N1 C11 H11 125.5 . . ?
C12 C11 H11 125.5 . . ?
C11 C12 C13 104.7(3) . . ?
C11 C12 H12 127.7 . . ?
C13 C12 H12 127.7 . . ?
N2 C13 C12 110.9(3) . . ?
N2 C13 H13 124.5 . . ?
C12 C13 H13 124.5 . . ?
N3 C14 C15 109.4(3) . . ?
N3 C14 H14 125.3 . . ?
C15 C14 H14 125.3 . . ?
C14 C15 C16 104.6(3) . . ?
C14 C15 H15 127.7 . . ?
C16 C15 H15 127.7 . . ?
N4 C16 C15 110.2(3) . . ?
N4 C16 H16 124.9 . . ?
C15 C16 H16 124.9 . . ?
N5 C17 C18 108.9(3) . . ?
N5 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
C17 C18 C19 104.5(3) . . ?
C17 C18 H18 127.8 . . ?
C19 C18 H18 127.8 . . ?
N6 C19 C18 111.3(3) . . ?
N6 C19 H19 124.4 . . ?
C18 C19 H19 124.4 . . ?
N7 C20 C21 108.8(3) . . ?
N7 C20 H20 125.6 . . ?
C21 C20 H20 125.6 . . ?
C20 C21 C22 104.1(3) . . ?
C20 C21 H21 127.9 . . ?
C22 C21 H21 127.9 . . ?
N8 C22 C21 111.2(3) . . ?
N8 C22 H22 124.4 . . ?
C21 C22 H22 124.4 . . ?
N9 C23 C24 109.2(3) . . ?
N9 C23 H23 125.4 . . ?
C24 C23 H23 125.4 . . ?
C23 C24 C25 104.6(3) . . ?
C23 C24 H24 127.7 . . ?
C25 C24 H24 127.7 . . ?
N10 C25 C24 111.0(3) . . ?
N10 C25 H25 124.5 . . ?
C24 C25 H25 124.5 . . ?
N11 C26 C27 108.9(3) . . ?
N11 C26 H26 125.5 . . ?
C27 C26 H26 125.5 . . ?
C26 C27 C28 104.8(3) . . ?
C26 C27 H27 127.6 . . ?
C28 C27 H27 127.6 . . ?
N12 C28 C27 110.7(3) . . ?
N12 C28 H28 124.7 . . ?
C27 C28 H28 124.7 . . ?
N13 C29 C30 109.0(3) . . ?
N13 C29 H29 125.5 . . ?
C30 C29 H29 125.5 . . ?
C29 C30 C31 104.3(3) . . ?
C29 C30 H30 127.9 . . ?
C31 C30 H30 127.9 . . ?
N14 C31 C30 111.2(3) . . ?
N14 C31 H31 124.4 . . ?
C30 C31 H31 124.4 . . ?
N15 C32 C33 108.8(3) . . ?
N15 C32 H32 125.6 . . ?
C33 C32 H32 125.6 . . ?
C32 C33 C34 104.5(3) . . ?
C32 C33 H33 127.7 . . ?
C34 C33 H33 127.7 . . ?
N16 C34 C33 111.2(3) . . ?
N16 C34 H34 124.4 . . ?
C33 C34 H34 124.4 . . ?
N17 C35 C36 109.1(3) . . ?
N17 C35 H35 125.5 . . ?
C36 C35 H35 125.5 . . ?
C35 C36 C37 104.1(3) . . ?
C35 C36 H36 127.9 . . ?
C37 C36 H36 127.9 . . ?
N18 C37 C36 111.5(3) . . ?
N18 C37 H37 124.2 . . ?
C36 C37 H37 124.2 . . ?
N19 C38 C39 108.6(3) . . ?
N19 C38 H38 125.7 . . ?
C39 C38 H38 125.7 . . ?
C38 C39 C40 104.4(3) . . ?
C38 C39 H39 127.8 . . ?
C40 C39 H39 127.8 . . ?
N20 C40 C39 111.2(3) . . ?
N20 C40 H40 124.4 . . ?
C39 C40 H40 124.4 . . ?
N21 C41 C42 108.7(3) . . ?
N21 C41 H41 125.6 . . ?
C42 C41 H41 125.6 . . ?
C41 C42 C43 104.6(3) . . ?
C41 C42 H42 127.7 . . ?
C43 C42 H42 127.7 . . ?
N22 C43 C42 111.1(3) . . ?
N22 C43 H43 124.5 . . ?
C42 C43 H43 124.5 . . ?
N23 C44 C45 108.6(3) . . ?
N23 C44 H44 125.7 . . ?
C45 C44 H44 125.7 . . ?
C44 C45 C46 104.8(3) . . ?
C44 C45 H45 127.6 . . ?
C46 C45 H45 127.6 . . ?
N24 C46 C45 110.8(3) . . ?
N24 C46 H46 124.6 . . ?
C45 C46 H46 124.6 . . ?
C52 C47 C48 119.0(4) . . ?
C52 C47 C53 119.1(5) . . ?
C48 C47 C53 121.9(5) . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.6(4) . . ?
C51 C52 H52 119.7 . . ?
C47 C52 H52 119.7 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 114.7(8) . . ?
C56 C55 H55A 108.6 . . ?
C54 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 C57 117.1(9) . . ?
C55 C56 H56A 108.0 . . ?
C57 C56 H56A 108.0 . . ?
C55 C56 H56B 108.0 . . ?
C57 C56 H56B 108.0 . . ?
H56A C56 H56B 107.3 . . ?
C58 C57 C56 101.8(9) . . ?
C58 C57 H57A 111.4 . . ?
C56 C57 H57A 111.4 . . ?
C58 C57 H57B 111.4 . . ?
C56 C57 H57B 111.4 . . ?
H57A C57 H57B 109.3 . . ?
C57 C58 C59 124.9(12) . . ?
C57 C58 H58A 106.1 . . ?
C59 C58 H58A 106.1 . . ?
C57 C58 H58B 106.1 . . ?
C59 C58 H58B 106.1 . . ?
H58A C58 H58B 106.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55B C54B H54D 109.5 . . ?
C55B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C55B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C54B C55B C56B 124.5(18) . . ?
C54B C55B H55C 106.2 . . ?
C56B C55B H55C 106.2 . . ?
C54B C55B H55D 106.2 . . ?
C56B C55B H55D 106.2 . . ?
H55C C55B H55D 106.4 . . ?
C55B C56B C57B 127.0(15) . . ?
C55B C56B H56C 105.6 . . ?
C57B C56B H56C 105.6 . . ?
C55B C56B H56D 105.6 . . ?
C57B C56B H56D 105.6 . . ?
H56C C56B H56D 106.1 . . ?
C56B C57B C58B 123.2(14) . . ?
C56B C57B H57C 106.5 . . ?
C58B C57B H57C 106.5 . . ?
C56B C57B H57D 106.5 . . ?
C58B C57B H57D 106.5 . . ?
H57C C57B H57D 106.5 . . ?
C59B C58B C57B 118.3(15) . . ?
C59B C58B H58C 107.7 . . ?
C57B C58B H58C 107.7 . . ?
C59B C58B H58D 107.7 . . ?
C57B C58B H58D 107.7 . . ?
H58C C58B H58D 107.1 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C60 105.8(14) . . ?
C62 C61 H61A 110.6 . . ?
C60 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
C60 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C62 C62 C61 103.9(19) 2_576 . ?
C62 C62 H62A 111.0 2_576 . ?
C61 C62 H62A 111.0 . . ?
C62 C62 H62B 111.0 2_576 . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C61B C60B H60D 109.5 . . ?
C61B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C61B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C62B C61B C60B 116.8(16) . . ?
C62B C61B H61C 108.1 . . ?
C60B C61B H61C 108.1 . . ?
C62B C61B H61D 108.1 . . ?
C60B C61B H61D 108.1 . . ?
H61C C61B H61D 107.3 . . ?
C61B C62B H62C 108.8 . . ?
C62B C62B H62C 108.8 2_576 . ?
C61B C62B H62D 108.8 . . ?
C62B C62B H62D 108.8 2_576 . ?
H62C C62B H62D 107.7 . . ?
C69 C63 C64 121.8(16) . . ?
C69 C63 C68 118.2(16) . . ?
C64 C63 C68 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C64B C63B C68B 120.0 . . ?
C64B C63B C69B 137.7(16) . . ?
C68B C63B C69B 102.3(16) . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C67B C68B C63B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C63B C68B H68B 120.0 . . ?
C63B C69B H69D 109.5 . . ?
C63B C69B H69E 109.5 . . ?
H69D C69B H69E 109.5 . . ?
C63B C69B H69F 109.5 . . ?
H69D C69B H69F 109.5 . . ?
H69E C69B H69F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 B1 N1 C11 110.9(4) . . . . ?
N3 B1 N1 C11 -128.6(4) . . . . ?
N5 B1 N1 N2 -61.7(4) . . . . ?
N3 B1 N1 N2 58.8(4) . . . . ?
C11 N1 N2 C13 0.4(4) . . . . ?
B1 N1 N2 C13 174.1(3) . . . . ?
C11 N1 N2 Eu1 -176.6(2) . . . . ?
B1 N1 N2 Eu1 -2.8(4) . . . . ?
N5 B1 N3 C14 -111.0(4) . . . . ?
N1 B1 N3 C14 128.9(4) . . . . ?
N5 B1 N3 N4 66.6(4) . . . . ?
N1 B1 N3 N4 -53.6(4) . . . . ?
C14 N3 N4 C16 -1.2(4) . . . . ?
B1 N3 N4 C16 -179.2(3) . . . . ?
C14 N3 N4 Eu1 171.5(3) . . . . ?
B1 N3 N4 Eu1 -6.4(4) . . . . ?
N1 B1 N5 C17 -131.3(3) . . . . ?
N3 B1 N5 C17 107.3(3) . . . . ?
N1 B1 N5 N6 56.3(4) . . . . ?
N3 B1 N5 N6 -65.1(4) . . . . ?
C17 N5 N6 C19 0.6(3) . . . . ?
B1 N5 N6 C19 174.4(3) . . . . ?
C17 N5 N6 Eu1 -165.94(18) . . . . ?
B1 N5 N6 Eu1 7.9(4) . . . . ?
N9 B2 N7 C20 122.5(3) . . . . ?
N11 B2 N7 C20 -116.1(3) . . . . ?
N9 B2 N7 N8 -57.8(3) . . . . ?
N11 B2 N7 N8 63.6(3) . . . . ?
C20 N7 N8 C22 -0.4(3) . . . . ?
B2 N7 N8 C22 179.8(3) . . . . ?
C20 N7 N8 Eu1 174.5(2) . . . . ?
B2 N7 N8 Eu1 -5.3(3) . . . . ?
N7 B2 N9 C23 -124.4(3) . . . . ?
N11 B2 N9 C23 116.4(3) . . . . ?
N7 B2 N9 N10 55.1(3) . . . . ?
N11 B2 N9 N10 -64.1(3) . . . . ?
C23 N9 N10 C25 -0.4(3) . . . . ?
B2 N9 N10 C25 179.9(3) . . . . ?
C23 N9 N10 Eu1 -168.16(19) . . . . ?
B2 N9 N10 Eu1 12.2(3) . . . . ?
N9 B2 N11 C26 -119.1(3) . . . . ?
N7 B2 N11 C26 121.6(3) . . . . ?
N9 B2 N11 N12 65.6(3) . . . . ?
N7 B2 N11 N12 -53.7(4) . . . . ?
C26 N11 N12 C28 0.3(3) . . . . ?
B2 N11 N12 C28 176.4(3) . . . . ?
C26 N11 N12 Eu1 169.4(2) . . . . ?
B2 N11 N12 Eu1 -14.5(4) . . . . ?
N15 B3 N13 C29 -111.4(3) . . . . ?
N17 B3 N13 C29 127.7(3) . . . . ?
N15 B3 N13 N14 63.5(3) . . . . ?
N17 B3 N13 N14 -57.4(3) . . . . ?
C29 N13 N14 C31 0.1(3) . . . . ?
B3 N13 N14 C31 -175.6(3) . . . . ?
C29 N13 N14 Eu2 169.5(2) . . . . ?
B3 N13 N14 Eu2 -6.2(3) . . . . ?
N13 B3 N15 C32 119.6(3) . . . . ?
N17 B3 N15 C32 -119.4(3) . . . . ?
N13 B3 N15 N16 -64.0(3) . . . . ?
N17 B3 N15 N16 57.0(3) . . . . ?
C32 N15 N16 C34 0.2(3) . . . . ?
B3 N15 N16 C34 -176.8(2) . . . . ?
C32 N15 N16 Eu2 -176.93(17) . . . . ?
B3 N15 N16 Eu2 6.1(3) . . . . ?
N13 B3 N17 C35 -121.3(3) . . . . ?
N15 B3 N17 C35 117.6(3) . . . . ?
N13 B3 N17 N18 58.2(3) . . . . ?
N15 B3 N17 N18 -62.9(3) . . . . ?
C35 N17 N18 C37 0.2(3) . . . . ?
B3 N17 N18 C37 -179.3(2) . . . . ?
C35 N17 N18 Eu2 -175.61(18) . . . . ?
B3 N17 N18 Eu2 4.8(3) . . . . ?
N23 B4 N19 C38 123.0(3) . . . . ?
N21 B4 N19 C38 -116.3(3) . . . . ?
N23 B4 N19 N20 -57.8(3) . . . . ?
N21 B4 N19 N20 62.9(3) . . . . ?
C38 N19 N20 C40 -0.5(3) . . . . ?
B4 N19 N20 C40 -179.9(3) . . . . ?
C38 N19 N20 Eu2 177.63(18) . . . . ?
B4 N19 N20 Eu2 -1.7(3) . . . . ?
N23 B4 N21 C41 -108.8(3) . . . . ?
N19 B4 N21 C41 130.8(3) . . . . ?
N23 B4 N21 N22 67.5(3) . . . . ?
N19 B4 N21 N22 -52.9(3) . . . . ?
C41 N21 N22 C43 0.1(3) . . . . ?
B4 N21 N22 C43 -176.8(3) . . . . ?
C41 N21 N22 Eu2 162.3(2) . . . . ?
B4 N21 N22 Eu2 -14.6(3) . . . . ?
N19 B4 N23 C44 -123.2(3) . . . . ?
N21 B4 N23 C44 117.2(3) . . . . ?
N19 B4 N23 N24 55.8(3) . . . . ?
N21 B4 N23 N24 -63.9(3) . . . . ?
C44 N23 N24 C46 0.3(3) . . . . ?
B4 N23 N24 C46 -178.8(2) . . . . ?
C44 N23 N24 Eu2 -173.36(19) . . . . ?
B4 N23 N24 Eu2 7.5(3) . . . . ?
Eu1 O1 C2 C3 -11.8(5) . . . . ?
Eu1 O1 C2 C1 169.5(2) . . . . ?
O1 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
O1 C2 C3 C8 179.6(3) . . . . ?
C1 C2 C3 C8 -1.7(4) . . . . ?
Eu1 O2 C4 C3 -1.4(5) . . . . ?
Eu1 O2 C4 C5 178.7(2) . . . . ?
C2 C3 C4 O2 5.5(4) . . . . ?
C8 C3 C4 O2 -173.7(3) . . . . ?
C2 C3 C4 C5 -174.7(3) . . . . ?
C8 C3 C4 C5 6.1(4) . . . . ?
Eu2 O3 C7 C8 -4.4(5) . . . . ?
Eu2 O3 C7 C6 176.2(2) . . . . ?
O3 C7 C8 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 178.5(3) . . . . ?
O3 C7 C8 C3 -178.8(3) . . . . ?
C6 C7 C8 C3 0.6(4) . . . . ?
C4 C3 C8 C7 77.1(3) . . . . ?
C2 C3 C8 C7 -102.1(3) . . . . ?
C4 C3 C8 C9 -100.9(3) . . . . ?
C2 C3 C8 C9 79.9(3) . . . . ?
Eu2 O4 C9 C8 -6.9(4) . . . . ?
Eu2 O4 C9 C10 171.19(19) . . . . ?
C7 C8 C9 O4 6.1(4) . . . . ?
C3 C8 C9 O4 -175.9(2) . . . . ?
C7 C8 C9 C10 -171.9(3) . . . . ?
C3 C8 C9 C10 6.0(4) . . . . ?
N2 N1 C11 C12 -0.3(5) . . . . ?
B1 N1 C11 C12 -173.7(4) . . . . ?
N1 C11 C12 C13 0.1(5) . . . . ?
N1 N2 C13 C12 -0.3(4) . . . . ?
Eu1 N2 C13 C12 176.3(3) . . . . ?
C11 C12 C13 N2 0.2(5) . . . . ?
N4 N3 C14 C15 0.8(5) . . . . ?
B1 N3 C14 C15 178.6(4) . . . . ?
N3 C14 C15 C16 0.0(6) . . . . ?
N3 N4 C16 C15 1.2(5) . . . . ?
Eu1 N4 C16 C15 -171.3(3) . . . . ?
C14 C15 C16 N4 -0.8(6) . . . . ?
N6 N5 C17 C18 -0.1(3) . . . . ?
B1 N5 C17 C18 -173.1(3) . . . . ?
N5 C17 C18 C19 -0.5(3) . . . . ?
N5 N6 C19 C18 -0.9(3) . . . . ?
Eu1 N6 C19 C18 164.7(2) . . . . ?
C17 C18 C19 N6 0.8(4) . . . . ?
N8 N7 C20 C21 0.4(4) . . . . ?
B2 N7 C20 C21 -179.8(3) . . . . ?
N7 C20 C21 C22 -0.2(4) . . . . ?
N7 N8 C22 C21 0.3(4) . . . . ?
Eu1 N8 C22 C21 -174.1(2) . . . . ?
C20 C21 C22 N8 0.0(4) . . . . ?
N10 N9 C23 C24 0.0(4) . . . . ?
B2 N9 C23 C24 179.6(3) . . . . ?
N9 C23 C24 C25 0.4(4) . . . . ?
N9 N10 C25 C24 0.7(3) . . . . ?
Eu1 N10 C25 C24 167.1(2) . . . . ?
C23 C24 C25 N10 -0.7(4) . . . . ?
N12 N11 C26 C27 -0.4(4) . . . . ?
B2 N11 C26 C27 -176.2(3) . . . . ?
N11 C26 C27 C28 0.4(4) . . . . ?
N11 N12 C28 C27 -0.1(4) . . . . ?
Eu1 N12 C28 C27 -168.4(2) . . . . ?
C26 C27 C28 N12 -0.2(4) . . . . ?
N14 N13 C29 C30 -0.1(4) . . . . ?
B3 N13 C29 C30 175.3(3) . . . . ?
N13 C29 C30 C31 0.1(4) . . . . ?
N13 N14 C31 C30 -0.1(3) . . . . ?
Eu2 N14 C31 C30 -168.5(2) . . . . ?
C29 C30 C31 N14 0.0(4) . . . . ?
N16 N15 C32 C33 0.1(3) . . . . ?
B3 N15 C32 C33 176.8(3) . . . . ?
N15 C32 C33 C34 -0.3(3) . . . . ?
N15 N16 C34 C33 -0.4(3) . . . . ?
Eu2 N16 C34 C33 176.50(18) . . . . ?
C32 C33 C34 N16 0.4(3) . . . . ?
N18 N17 C35 C36 -0.1(3) . . . . ?
B3 N17 C35 C36 179.5(3) . . . . ?
N17 C35 C36 C37 -0.1(4) . . . . ?
N17 N18 C37 C36 -0.3(3) . . . . ?
Eu2 N18 C37 C36 175.0(2) . . . . ?
C35 C36 C37 N18 0.3(4) . . . . ?
N20 N19 C38 C39 0.5(3) . . . . ?
B4 N19 C38 C39 179.8(3) . . . . ?
N19 C38 C39 C40 -0.2(4) . . . . ?
N19 N20 C40 C39 0.4(3) . . . . ?
Eu2 N20 C40 C39 -177.6(2) . . . . ?
C38 C39 C40 N20 -0.1(4) . . . . ?
N22 N21 C41 C42 0.2(4) . . . . ?
B4 N21 C41 C42 176.9(3) . . . . ?
N21 C41 C42 C43 -0.5(4) . . . . ?
N21 N22 C43 C42 -0.4(3) . . . . ?
Eu2 N22 C43 C42 -160.7(2) . . . . ?
C41 C42 C43 N22 0.5(4) . . . . ?
N24 N23 C44 C45 0.1(4) . . . . ?
B4 N23 C44 C45 179.2(3) . . . . ?
N23 C44 C45 C46 -0.4(4) . . . . ?
N23 N24 C46 C45 -0.6(3) . . . . ?
Eu2 N24 C46 C45 172.84(19) . . . . ?
C44 C45 C46 N24 0.6(4) . . . . ?
C52 C47 C48 C49 0.4(7) . . . . ?
C53 C47 C48 C49 -178.5(5) . . . . ?
C47 C48 C49 C50 -0.3(7) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C49 C50 C51 C52 -0.2(6) . . . . ?
C50 C51 C52 C47 0.3(7) . . . . ?
C48 C47 C52 C51 -0.4(7) . . . . ?
C53 C47 C52 C51 178.5(5) . . . . ?
C54 C55 C56 C57 -151.1(12) . . . . ?
C55 C56 C57 C58 -80.6(15) . . . . ?
C56 C57 C58 C59 -160.8(14) . . . . ?
C54B C55B C56B C57B 176.3(18) . . . . ?
C55B C56B C57B C58B -179.4(17) . . . . ?
C56B C57B C58B C59B -137.3(19) . . . . ?
C60 C61 C62 C62 167(2) . . . 2_576 ?
C60B C61B C62B C62B 158(2) . . . 2_576 ?
C69 C63 C64 C65 -179.8(3) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C69 C63 C68 C67 179.9(3) . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
C68B C63B C64B C65B 0.0 . . . . ?
C69B C63B C64B C65B 179.9(4) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C63B 0.0 . . . . ?
C64B C63B C68B C67B 0.0 . . . . ?
C69B C63B C68B C67B -179.9(2) . . . . ?

_refine_diff_density_max         2.544
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_LM250118b_0m
_database_code_depnum_ccdc_archive 'CCDC 1979786'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C46 H52 B4 Gd2 N24 O4), 7(C7 H8)'
_chemical_formula_sum            'C141 H160 B8 Gd4 N48 O8'
_chemical_formula_weight         3370.64

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'
Gd Gd -0.1653 3.9035 '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                   15.3014(8)
_cell_length_b                   16.0243(8)
_cell_length_c                   19.0473(9)
_cell_angle_alpha                66.9030(10)
_cell_angle_beta                 69.9110(10)
_cell_angle_gamma                69.3380(10)
_cell_volume                     3903.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.9651
_cell_measurement_theta_max      30.5553

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1702
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.746
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6335
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            163618
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.270
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             23731
_reflns_number_gt                21152
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev909 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Three toluene molecules are disordered, one around an inversion center, 
two in a general position. All toluene disordered molecules were restrained 
to have a similar geometry as another forth not disordered toluene molecule. 
The minor moiety of C57 to C63 and both moieties of C64 to C70 were each 
restrained to be close to planar. In the inversion-disordered molecule, 
the C-ortho to C-methyl distances were restrained to be similar. Uij 
components of ADPs for disordered atoms closer to each other than 2.0 
Angstrom were restrained to be similar. Subject to these conditions the 
occupancy ratios refined to 0.799(6) to 0.201(6) (C57 to C63), and 0.707(6)
to 0.293(6) (C64-C70).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+8.2936P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00421(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23731
_refine_ls_number_parameters     1110
_refine_ls_number_restraints     643
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0757
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.209
_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
Gd1 Gd 0.80337(2) 0.71183(2) 0.08879(2) 0.01434(3) Uani 1 1 d . . . . .
Gd2 Gd 0.72175(2) 0.52163(2) 0.62010(2) 0.01718(3) Uani 1 1 d . . . . .
O1 O 0.82258(12) 0.57695(13) 0.50213(10) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.67225(12) 0.51226(13) 0.52257(9) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.70789(12) 0.73718(12) 0.20514(10) 0.0227(3) Uani 1 1 d . . . . .
O4 O 0.86718(11) 0.59367(12) 0.18833(9) 0.0200(3) Uani 1 1 d . . . . .
N1 N 0.56443(16) 0.64628(17) 0.61042(14) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.52920(18) 0.71274(18) 0.64788(15) 0.0353(5) Uani 1 1 d . . . . .
N3 N 0.58558(16) 0.62810(18) 0.77206(14) 0.0299(5) Uani 1 1 d . . . . .
N4 N 0.62685(16) 0.54284(17) 0.75979(13) 0.0275(4) Uani 1 1 d . . . . .
N5 N 0.68298(19) 0.72837(19) 0.65843(16) 0.0370(5) Uani 1 1 d . . . . .
N6 N 0.74910(17) 0.66628(17) 0.62136(14) 0.0312(5) Uani 1 1 d . . . . .
N7 N 0.82856(15) 0.44121(16) 0.71445(12) 0.0241(4) Uani 1 1 d . . . . .
N8 N 0.84329(15) 0.34783(17) 0.75434(12) 0.0271(4) Uani 1 1 d . . . . .
N9 N 0.70213(16) 0.30394(16) 0.74622(12) 0.0267(4) Uani 1 1 d . . . . .
N10 N 0.65303(15) 0.38653(15) 0.70308(12) 0.0242(4) Uani 1 1 d . . . . .
N11 N 0.85909(16) 0.28874(16) 0.64589(13) 0.0275(4) Uani 1 1 d . . . . .
N12 N 0.84102(16) 0.37317(15) 0.58990(12) 0.0259(4) Uani 1 1 d . . . . .
N13 N 0.88428(15) 0.80816(14) 0.11737(12) 0.0224(4) Uani 1 1 d . . . . .
N14 N 0.95664(15) 0.84671(14) 0.06327(12) 0.0224(4) Uani 1 1 d . . . . .
N15 N 0.82639(14) 0.85888(14) -0.03014(12) 0.0219(4) Uani 1 1 d . . . . .
N16 N 0.91215(15) 0.88245(14) -0.06139(12) 0.0223(4) Uani 1 1 d . . . . .
N17 N 0.97802(14) 0.66889(14) 0.02939(11) 0.0193(3) Uani 1 1 d . . . . .
N18 N 1.03343(14) 0.73092(15) -0.01357(12) 0.0216(4) Uani 1 1 d . . . . .
N19 N 0.74397(14) 0.66064(15) -0.04968(12) 0.0226(4) Uani 1 1 d . . . . .
N20 N 0.81755(14) 0.67612(15) -0.03566(12) 0.0214(4) Uani 1 1 d . . . . .
N21 N 0.59971(14) 0.75307(14) 0.02637(12) 0.0214(4) Uani 1 1 d . . . . .
N22 N 0.63908(14) 0.78655(14) 0.06077(12) 0.0202(4) Uani 1 1 d . . . . .
N23 N 0.66367(14) 0.58027(14) 0.08834(12) 0.0215(4) Uani 1 1 d . . . . .
N24 N 0.72345(14) 0.57865(14) 0.12832(12) 0.0213(4) Uani 1 1 d . . . . .
C1 C 0.4988(2) 0.6602(3) 0.57263(19) 0.0404(7) Uani 1 1 d . . . . .
H1 H 0.504712 0.623965 0.541206 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4210(3) 0.7347(3) 0.5854(3) 0.0606(11) Uani 1 1 d . . . . .
H2 H 0.364905 0.758628 0.565579 0.073 Uiso 1 1 calc R U . . .
C3 C 0.4431(3) 0.7661(3) 0.6332(3) 0.0547(10) Uani 1 1 d . . . . .
H3 H 0.404139 0.817044 0.652713 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7223(3) 0.7944(3) 0.6513(3) 0.0598(11) Uani 1 1 d . . . . .
H4 H 0.690685 0.845623 0.671786 0.072 Uiso 1 1 calc R U . . .
C5 C 0.8168(3) 0.7757(3) 0.6090(3) 0.0644(13) Uani 1 1 d . . . . .
H5 H 0.862852 0.810083 0.595432 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8295(2) 0.6958(3) 0.5910(2) 0.0422(7) Uani 1 1 d . . . . .
H6 H 0.887336 0.666158 0.561094 0.051 Uiso 1 1 calc R U . . .
C7 C 0.56281(19) 0.6167(3) 0.84991(17) 0.0351(6) Uani 1 1 d . . . . .
H7 H 0.533726 0.665672 0.873217 0.042 Uiso 1 1 calc R U . . .
C8 C 0.5884(2) 0.5233(3) 0.88957(16) 0.0349(6) Uani 1 1 d . . . . .
H8 H 0.581240 0.494463 0.944648 0.042 Uiso 1 1 calc R U . . .
C9 C 0.62755(19) 0.4797(2) 0.83087(15) 0.0318(5) Uani 1 1 d . . . . .
H9 H 0.651490 0.413933 0.840281 0.038 Uiso 1 1 calc R U . . .
C10 C 0.86258(19) 0.4770(2) 0.74913(16) 0.0312(5) Uani 1 1 d . . . . .
H10 H 0.861139 0.541435 0.733658 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9004(2) 0.4081(3) 0.81069(17) 0.0411(7) Uani 1 1 d . . . . .
H11 H 0.929191 0.415294 0.844218 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8866(2) 0.3278(2) 0.81206(16) 0.0376(7) Uani 1 1 d . . . . .
H12 H 0.904655 0.267408 0.847935 0.045 Uiso 1 1 calc R U . . .
C13 C 0.56056(19) 0.3836(2) 0.72659(16) 0.0308(5) Uani 1 1 d . . . . .
H13 H 0.509814 0.432291 0.706361 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5492(2) 0.2993(2) 0.78477(18) 0.0389(7) Uani 1 1 d . . . . .
H14 H 0.491398 0.279483 0.811128 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6402(2) 0.2512(2) 0.79552(17) 0.0364(6) Uani 1 1 d . . . . .
H15 H 0.656786 0.190626 0.831719 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9176(2) 0.2224(2) 0.6129(2) 0.0401(7) Uani 1 1 d . . . . .
H16 H 0.940401 0.158224 0.640216 0.048 Uiso 1 1 calc R U . . .
C17 C 0.9392(3) 0.2633(2) 0.5325(2) 0.0448(8) Uani 1 1 d . . . . .
H17 H 0.978759 0.233963 0.493568 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8899(2) 0.3577(2) 0.52121(16) 0.0341(6) Uani 1 1 d . . . . .
H18 H 0.891040 0.404455 0.471398 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9025(2) 0.6546(2) 0.37635(15) 0.0323(6) Uani 1 1 d . . . . .
H19A H 0.915198 0.653656 0.322561 0.048 Uiso 1 1 calc R U . . .
H19B H 0.961639 0.623727 0.395155 0.048 Uiso 1 1 calc R U . . .
H19C H 0.880219 0.719633 0.377044 0.048 Uiso 1 1 calc R U . . .
C20 C 0.82594(16) 0.60322(17) 0.42919(13) 0.0203(4) Uani 1 1 d . . . . .
C21 C 0.76495(16) 0.58542(17) 0.39777(13) 0.0198(4) Uani 1 1 d . . . . .
C22 C 0.69432(16) 0.53597(17) 0.44807(13) 0.0209(4) Uani 1 1 d . . . . .
C23 C 0.6375(2) 0.5077(2) 0.41355(16) 0.0360(6) Uani 1 1 d . . . . .
H23A H 0.573103 0.550427 0.415624 0.054 Uiso 1 1 calc R U . . .
H23B H 0.632139 0.443469 0.443913 0.054 Uiso 1 1 calc R U . . .
H23C H 0.670620 0.510880 0.358796 0.054 Uiso 1 1 calc R U . . .
C24 C 0.77456(16) 0.62012(16) 0.31058(12) 0.0195(4) Uani 1 1 d . . . . .
C25 C 0.6281(2) 0.7532(2) 0.33044(17) 0.0432(8) Uani 1 1 d . . . . .
H25A H 0.615910 0.820765 0.303062 0.065 Uiso 1 1 calc R U . . .
H25B H 0.646849 0.739617 0.378848 0.065 Uiso 1 1 calc R U . . .
H25C H 0.569563 0.732811 0.343460 0.065 Uiso 1 1 calc R U . . .
C26 C 0.70801(17) 0.70148(17) 0.27803(13) 0.0215(4) Uani 1 1 d . . . . .
C27 C 0.84849(16) 0.56868(16) 0.26269(13) 0.0187(4) Uani 1 1 d . . . . .
C28 C 0.91000(19) 0.47538(18) 0.30088(14) 0.0273(5) Uani 1 1 d . . . . .
H28A H 0.953264 0.446224 0.260560 0.041 Uiso 1 1 calc R U . . .
H28B H 0.868685 0.434401 0.338875 0.041 Uiso 1 1 calc R U . . .
H28C H 0.948032 0.484885 0.328036 0.041 Uiso 1 1 calc R U . . .
C32 C 1.03348(17) 0.58451(17) 0.02466(15) 0.0235(4) Uani 1 1 d . . . . .
H32 H 1.013173 0.527975 0.049518 0.028 Uiso 1 1 calc R U . . .
C33 C 1.12551(19) 0.5911(2) -0.02197(18) 0.0338(6) Uani 1 1 d . . . . .
H33 H 1.178323 0.542016 -0.035139 0.041 Uiso 1 1 calc R U . . .
C34 C 1.12252(18) 0.6849(2) -0.04458(17) 0.0325(6) Uani 1 1 d . . . . .
H34 H 1.174404 0.712548 -0.076615 0.039 Uiso 1 1 calc R U . . .
C35 C 0.9101(2) 0.95094(19) -0.13061(15) 0.0304(5) Uani 1 1 d . . . . .
H35 H 0.961336 0.979154 -0.163451 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8221(2) 0.9733(2) -0.14603(16) 0.0353(6) Uani 1 1 d . . . . .
H36 H 0.799737 1.019324 -0.190265 0.042 Uiso 1 1 calc R U . . .
C37 C 0.77263(19) 0.91311(19) -0.08181(15) 0.0288(5) Uani 1 1 d . . . . .
H37 H 0.709078 0.911047 -0.075741 0.035 Uiso 1 1 calc R U . . .
C38 C 0.9817(2) 0.89719(18) 0.09227(17) 0.0289(5) Uani 1 1 d . . . . .
H38 H 1.029474 0.931359 0.065374 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9261(2) 0.8907(2) 0.16743(18) 0.0351(6) Uani 1 1 d . . . . .
H39 H 0.927848 0.918259 0.202799 0.042 Uiso 1 1 calc R U . . .
C40 C 0.8665(2) 0.83454(19) 0.18012(16) 0.0289(5) Uani 1 1 d . . . . .
H40 H 0.819497 0.817451 0.227334 0.035 Uiso 1 1 calc R U . . .
C41 C 0.88717(17) 0.68113(18) -0.10167(14) 0.0243(4) Uani 1 1 d . . . . .
H41 H 0.947261 0.691979 -0.108801 0.029 Uiso 1 1 calc R U . . .
C42 C 0.8599(2) 0.6683(2) -0.15886(15) 0.0309(5) Uani 1 1 d . . . . .
H42 H 0.895980 0.668619 -0.210669 0.037 Uiso 1 1 calc R U . . .
C43 C 0.76864(19) 0.6551(2) -0.12304(16) 0.0303(5) Uani 1 1 d . . . . .
H43 H 0.729641 0.643869 -0.146238 0.036 Uiso 1 1 calc R U . . .
C44 C 0.62468(18) 0.50597(19) 0.12652(17) 0.0293(5) Uani 1 1 d . . . . .
H44 H 0.580552 0.492144 0.110322 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6594(2) 0.4537(2) 0.19267(18) 0.0334(6) Uani 1 1 d . . . . .
H45 H 0.644976 0.397587 0.230799 0.040 Uiso 1 1 calc R U . . .
C46 C 0.7208(2) 0.50190(18) 0.19107(15) 0.0277(5) Uani 1 1 d . . . . .
H46 H 0.756046 0.482656 0.229600 0.033 Uiso 1 1 calc R U . . .
C47 C 0.51393(18) 0.81150(19) 0.01486(16) 0.0283(5) Uani 1 1 d . . . . .
H47 H 0.472808 0.803188 -0.008242 0.034 Uiso 1 1 calc R U . . .
C48 C 0.49580(18) 0.88542(18) 0.04223(17) 0.0304(5) Uani 1 1 d . . . . .
H48 H 0.441196 0.937525 0.041852 0.036 Uiso 1 1 calc R U . . .
C49 C 0.57591(17) 0.86622(17) 0.07058(15) 0.0250(5) Uani 1 1 d . . . . .
H49 H 0.584489 0.904650 0.093796 0.030 Uiso 1 1 calc R U . . .
C50 C 0.6485(6) 1.0238(6) 0.2088(5) 0.176(5) Uani 1 1 d D . . . .
H50A H 0.641053 0.968697 0.203031 0.264 Uiso 1 1 calc R U . . .
H50B H 0.588059 1.053290 0.239704 0.264 Uiso 1 1 calc R U . . .
H50C H 0.699926 1.004444 0.235821 0.264 Uiso 1 1 calc R U . . .
C51 C 0.6730(3) 1.0907(3) 0.1312(3) 0.0703(14) Uani 1 1 d D . . . .
C52 C 0.7196(3) 1.0616(3) 0.0634(3) 0.0712(14) Uani 1 1 d D . . . .
H52 H 0.735623 0.997199 0.067372 0.085 Uiso 1 1 calc R U . . .
C53 C 0.7413(3) 1.1271(5) -0.0081(3) 0.0774(17) Uani 1 1 d D . . . .
H53 H 0.773328 1.107147 -0.053445 0.093 Uiso 1 1 calc R U . . .
C54 C 0.7181(3) 1.2194(4) -0.0157(3) 0.0784(17) Uani 1 1 d D . . . .
H54 H 0.732942 1.263872 -0.065849 0.094 Uiso 1 1 calc R U . . .
C55 C 0.6739(3) 1.2473(3) 0.0485(3) 0.0620(11) Uani 1 1 d D . . . .
H55 H 0.657852 1.311992 0.043393 0.074 Uiso 1 1 calc R U . . .
C56 C 0.6517(3) 1.1849(3) 0.1208(2) 0.0602(11) Uani 1 1 d D . . . .
H56 H 0.620602 1.207019 0.165026 0.072 Uiso 1 1 calc R U . . .
C71 C 0.3231(12) 1.1292(11) 0.5568(11) 0.128(5) Uani 0.5 1 d D U P A -1
H71A H 0.319774 1.195989 0.529719 0.193 Uiso 0.5 1 calc R U P A -1
H71B H 0.306921 1.117388 0.613681 0.193 Uiso 0.5 1 calc R U P A -1
H71C H 0.277397 1.111263 0.543306 0.193 Uiso 0.5 1 calc R U P A -1
C72 C 0.4215(13) 1.0733(17) 0.5320(15) 0.155(6) Uani 0.5 1 d D U P A -1
C73 C 0.5033(13) 1.0585(15) 0.5604(15) 0.155(6) Uani 0.5 1 d D U P A -1
H73 H 0.498014 1.086275 0.597969 0.186 Uiso 0.5 1 calc R U P A -1
C74 C 0.5911(14) 1.0018(15) 0.5309(15) 0.155(6) Uani 0.5 1 d D U P A -1
H74 H 0.647093 1.000290 0.542926 0.186 Uiso 0.5 1 calc R U P A -1
C75 C 0.6013(16) 0.9493(19) 0.4866(17) 0.163(7) Uani 0.5 1 d D U P A -1
H75 H 0.659988 0.904022 0.476267 0.195 Uiso 0.5 1 calc R U P A -1
C76 C 0.5277(16) 0.9616(17) 0.4571(16) 0.169(7) Uani 0.5 1 d D U P A -1
H76 H 0.532591 0.929675 0.422651 0.203 Uiso 0.5 1 calc R U P A -1
C77 C 0.4462(15) 1.0233(17) 0.4808(14) 0.162(7) Uani 0.5 1 d D U P A -1
H77 H 0.396029 1.034116 0.457219 0.195 Uiso 0.5 1 calc R U P A -1
B1 B 0.5802(2) 0.7177(3) 0.7028(2) 0.0353(7) Uani 1 1 d . . . . .
H1A H 0.542767 0.772657 0.722547 0.042 Uiso 1 1 calc R U . . .
B2 B 0.8133(2) 0.2797(2) 0.73318(17) 0.0283(6) Uani 1 1 d . . . . .
H2A H 0.836657 0.213955 0.766012 0.034 Uiso 1 1 calc R U . . .
B3 B 0.9955(2) 0.83572(19) -0.01941(16) 0.0231(5) Uani 1 1 d . . . . .
H3A H 1.048730 0.867816 -0.049373 0.028 Uiso 1 1 calc R U . . .
B4 B 0.64724(18) 0.6572(2) 0.01111(16) 0.0227(5) Uani 1 1 d . . . . .
H4A H 0.603974 0.643161 -0.009616 0.027 Uiso 1 1 calc R U . . .
C57 C 0.6695(6) 1.2107(7) -0.3894(5) 0.103(3) Uani 0.799(6) 1 d D U P B 1
H57A H 0.607484 1.248641 -0.367829 0.154 Uiso 0.799(6) 1 calc R U P B 1
H57B H 0.721328 1.236493 -0.394127 0.154 Uiso 0.799(6) 1 calc R U P B 1
H57C H 0.670296 1.211545 -0.441302 0.154 Uiso 0.799(6) 1 calc R U P B 1
C58 C 0.6839(5) 1.1128(6) -0.3361(5) 0.0900(17) Uani 0.799(6) 1 d D U P B 1
C59 C 0.6085(5) 1.0856(6) -0.2692(4) 0.0841(18) Uani 0.799(6) 1 d D U P B 1
H59 H 0.550978 1.132145 -0.258978 0.101 Uiso 0.799(6) 1 calc R U P B 1
C60 C 0.6152(6) 0.9957(6) -0.2192(5) 0.093(2) Uani 0.799(6) 1 d D U P B 1
H60 H 0.563516 0.981312 -0.175186 0.112 Uiso 0.799(6) 1 calc R U P B 1
C61 C 0.6949(6) 0.9283(7) -0.2325(6) 0.106(2) Uani 0.799(6) 1 d D U P B 1
H61 H 0.699909 0.865584 -0.198644 0.127 Uiso 0.799(6) 1 calc R U P B 1
C62 C 0.7699(7) 0.9513(7) -0.2962(6) 0.103(2) Uani 0.799(6) 1 d D U P B 1
H62 H 0.827470 0.903878 -0.304048 0.124 Uiso 0.799(6) 1 calc R U P B 1
C63 C 0.7637(6) 1.0427(6) -0.3500(5) 0.0991(18) Uani 0.799(6) 1 d D U P B 1
H63 H 0.814574 1.055234 -0.395244 0.119 Uiso 0.799(6) 1 calc R U P B 1
C57A C 0.712(2) 1.2506(16) -0.4555(15) 0.108(7) Uani 0.201(6) 1 d D U P B 2
H57D H 0.644760 1.282773 -0.437374 0.162 Uiso 0.201(6) 1 calc R U P B 2
H57E H 0.754683 1.279693 -0.450091 0.162 Uiso 0.201(6) 1 calc R U P B 2
H57F H 0.724091 1.255412 -0.510801 0.162 Uiso 0.201(6) 1 calc R U P B 2
C58A C 0.7296(15) 1.1505(15) -0.4075(10) 0.107(4) Uani 0.201(6) 1 d D U P B 2
C59A C 0.6498(16) 1.1204(17) -0.3465(13) 0.104(4) Uani 0.201(6) 1 d D U P B 2
H59A H 0.589331 1.164527 -0.338968 0.125 Uiso 0.201(6) 1 calc R U P B 2
C60A C 0.6599(18) 1.0278(17) -0.2986(14) 0.099(3) Uani 0.201(6) 1 d D U P B 2
H60A H 0.607631 1.007574 -0.258251 0.118 Uiso 0.201(6) 1 calc R U P B 2
C61A C 0.747(2) 0.9677(15) -0.3118(16) 0.109(4) Uani 0.201(6) 1 d D U P B 2
H61A H 0.754956 0.904234 -0.279512 0.131 Uiso 0.201(6) 1 calc R U P B 2
C62A C 0.8244(18) 0.9924(18) -0.3682(17) 0.119(4) Uani 0.201(6) 1 d D U P B 2
H62A H 0.884722 0.948041 -0.375436 0.143 Uiso 0.201(6) 1 calc R U P B 2
C63A C 0.8120(17) 1.0839(18) -0.4143(15) 0.122(5) Uani 0.201(6) 1 d D U P B 2
H63A H 0.865868 1.101669 -0.454155 0.146 Uiso 0.201(6) 1 calc R U P B 2
C64 C 1.1054(10) 1.0218(7) -0.4416(7) 0.159(5) Uani 0.707(6) 1 d D U P C 1
H64A H 1.068138 1.028726 -0.477221 0.238 Uiso 0.707(6) 1 calc R U P C 1
H64B H 1.074552 1.071418 -0.416506 0.238 Uiso 0.707(6) 1 calc R U P C 1
H64C H 1.170789 1.026730 -0.471432 0.238 Uiso 0.707(6) 1 calc R U P C 1
C65 C 1.1093(7) 0.9319(7) -0.3823(6) 0.168(4) Uani 0.707(6) 1 d D U P C 1
C66 C 1.0622(8) 0.8706(7) -0.3845(7) 0.143(3) Uani 0.707(6) 1 d D U P C 1
H66 H 1.029378 0.888241 -0.424330 0.171 Uiso 0.707(6) 1 calc R U P C 1
C67 C 1.0659(8) 0.7854(7) -0.3269(7) 0.155(4) Uani 0.707(6) 1 d D U P C 1
H67 H 1.033064 0.744640 -0.326425 0.186 Uiso 0.707(6) 1 calc R U P C 1
C68 C 1.1148(9) 0.7573(8) -0.2707(7) 0.158(4) Uani 0.707(6) 1 d D U P C 1
H68 H 1.118752 0.696610 -0.233160 0.189 Uiso 0.707(6) 1 calc R U P C 1
C69 C 1.1581(10) 0.8168(9) -0.2686(8) 0.171(4) Uani 0.707(6) 1 d D U P C 1
H69 H 1.189674 0.798373 -0.227781 0.206 Uiso 0.707(6) 1 calc R U P C 1
C70 C 1.1571(8) 0.9019(8) -0.3235(7) 0.153(3) Uani 0.707(6) 1 d D U P C 1
H70 H 1.189526 0.941505 -0.321666 0.184 Uiso 0.707(6) 1 calc R U P C 1
C64A C 1.015(2) 0.974(2) -0.4142(17) 0.190(8) Uani 0.293(6) 1 d D U P C 2
H64D H 1.047869 0.942668 -0.454754 0.285 Uiso 0.293(6) 1 calc R U P C 2
H64E H 1.001222 1.042137 -0.439166 0.285 Uiso 0.293(6) 1 calc R U P C 2
H64F H 0.955241 0.955518 -0.384167 0.285 Uiso 0.293(6) 1 calc R U P C 2
C65A C 1.0781(15) 0.9468(15) -0.3611(12) 0.155(4) Uani 0.293(6) 1 d D U P C 2
C66A C 1.083(2) 0.8537(16) -0.3043(15) 0.158(4) Uani 0.293(6) 1 d D U P C 2
H66A H 1.048589 0.813019 -0.301305 0.190 Uiso 0.293(6) 1 calc R U P C 2
C67A C 1.143(2) 0.8291(19) -0.2545(17) 0.163(4) Uani 0.293(6) 1 d D U P C 2
H67A H 1.149330 0.769110 -0.215933 0.195 Uiso 0.293(6) 1 calc R U P C 2
C68A C 1.1909(19) 0.8856(19) -0.2585(15) 0.160(5) Uani 0.293(6) 1 d D U P C 2
H68A H 1.230252 0.864398 -0.222545 0.192 Uiso 0.293(6) 1 calc R U P C 2
C69A C 1.1869(18) 0.9732(19) -0.3119(15) 0.160(5) Uani 0.293(6) 1 d D U P C 2
H69A H 1.222159 1.012928 -0.314252 0.192 Uiso 0.293(6) 1 calc R U P C 2
C70A C 1.1300(17) 0.9993(17) -0.3606(14) 0.162(5) Uani 0.293(6) 1 d D U P C 2
H70A H 1.125755 1.060057 -0.398080 0.194 Uiso 0.293(6) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.2966(16) . ?
Gd1 O4 2.2986(16) . ?
Gd1 N17 2.4760(19) . ?
Gd1 N22 2.5169(19) . ?
Gd1 N24 2.562(2) . ?
Gd1 N20 2.5723(19) . ?
Gd1 N15 2.5801(19) . ?
Gd1 N13 2.585(2) . ?
Gd2 O1 2.2883(17) . ?
Gd2 O2 2.3052(16) . ?
Gd2 N10 2.464(2) . ?
Gd2 N7 2.505(2) . ?
Gd2 N6 2.507(2) . ?
Gd2 N1 2.538(2) . ?
Gd2 N12 2.571(2) . ?
Gd2 N4 2.648(2) . ?
O1 C20 1.272(3) . ?
O2 C22 1.269(3) . ?
O3 C26 1.278(3) . ?
O4 C27 1.267(3) . ?
N1 C1 1.337(4) . ?
N1 N2 1.364(3) . ?
N2 C3 1.347(4) . ?
N2 B1 1.543(4) . ?
N3 C7 1.353(3) . ?
N3 N4 1.364(3) . ?
N3 B1 1.521(5) . ?
N4 C9 1.336(4) . ?
N5 C4 1.334(4) . ?
N5 N6 1.365(3) . ?
N5 B1 1.543(4) . ?
N6 C6 1.333(4) . ?
N7 C10 1.335(3) . ?
N7 N8 1.362(3) . ?
N8 C12 1.351(3) . ?
N8 B2 1.546(4) . ?
N9 C15 1.352(3) . ?
N9 N10 1.364(3) . ?
N9 B2 1.558(4) . ?
N10 C13 1.342(3) . ?
N11 C16 1.338(4) . ?
N11 N12 1.360(3) . ?
N11 B2 1.536(4) . ?
N12 C18 1.336(3) . ?
N13 C40 1.332(3) . ?
N13 N14 1.367(3) . ?
N14 C38 1.349(3) . ?
N14 B3 1.538(3) . ?
N15 C37 1.335(3) . ?
N15 N16 1.362(3) . ?
N16 C35 1.346(3) . ?
N16 B3 1.544(3) . ?
N17 C32 1.338(3) . ?
N17 N18 1.363(3) . ?
N18 C34 1.353(3) . ?
N18 B3 1.542(3) . ?
N19 C43 1.347(3) . ?
N19 N20 1.362(3) . ?
N19 B4 1.538(3) . ?
N20 C41 1.335(3) . ?
N21 C47 1.348(3) . ?
N21 N22 1.362(3) . ?
N21 B4 1.545(3) . ?
N22 C49 1.338(3) . ?
N23 C44 1.351(3) . ?
N23 N24 1.365(3) . ?
N23 B4 1.536(3) . ?
N24 C46 1.338(3) . ?
C1 C2 1.389(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.366(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.511(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.420(3) . ?
C21 C22 1.418(3) . ?
C21 C24 1.501(3) . ?
C22 C23 1.516(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.408(3) . ?
C24 C27 1.419(3) . ?
C25 C26 1.508(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.508(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 C33 1.398(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.370(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.376(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.397(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.374(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.380(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.461(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.373(6) . ?
C51 C52 1.415(6) . ?
C52 C53 1.372(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.354(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.342(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C71 C72 1.478(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C77 1.373(15) . ?
C72 C73 1.439(15) . ?
C73 C74 1.402(15) . ?
C73 H73 0.9500 . ?
C74 C75 1.348(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.347(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.351(15) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
B3 H3A 1.0000 . ?
B4 H4A 1.0000 . ?
C57 C58 1.482(10) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.367(9) . ?
C58 C59 1.433(10) . ?
C59 C60 1.371(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.338(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.412(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C57A C58A 1.481(16) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A C63A 1.338(15) . ?
C58A C59A 1.441(16) . ?
C59A C60A 1.389(16) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.352(16) . ?
C60A H60A 0.9500 . ?
C61A C62A 1.352(17) . ?
C61A H61A 0.9500 . ?
C62A C63A 1.365(16) . ?
C62A H62A 0.9500 . ?
C63A H63A 0.9500 . ?
C64 C65 1.437(10) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.383(10) . ?
C65 C66 1.427(10) . ?
C66 C67 1.372(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.360(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.357(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.353(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C64A C65A 1.470(16) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A C70A 1.351(15) . ?
C65A C66A 1.453(16) . ?
C66A C67A 1.392(16) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.320(16) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.368(16) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.336(16) . ?
C69A H69A 0.9500 . ?
C70A H70A 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
O3 Gd1 O4 72.70(6) . . ?
O3 Gd1 N17 136.58(6) . . ?
O4 Gd1 N17 75.41(6) . . ?
O3 Gd1 N22 76.91(6) . . ?
O4 Gd1 N22 136.13(6) . . ?
N17 Gd1 N22 144.91(6) . . ?
O3 Gd1 N24 85.42(6) . . ?
O4 Gd1 N24 73.57(6) . . ?
N17 Gd1 N24 112.78(6) . . ?
N22 Gd1 N24 73.16(6) . . ?
O3 Gd1 N20 147.76(6) . . ?
O4 Gd1 N20 118.92(6) . . ?
N17 Gd1 N20 74.55(6) . . ?
N22 Gd1 N20 75.26(6) . . ?
N24 Gd1 N20 71.22(6) . . ?
O3 Gd1 N15 116.56(6) . . ?
O4 Gd1 N15 146.25(6) . . ?
N17 Gd1 N15 77.63(6) . . ?
N22 Gd1 N15 76.30(6) . . ?
N24 Gd1 N15 136.71(6) . . ?
N20 Gd1 N15 71.84(7) . . ?
O3 Gd1 N13 75.32(6) . . ?
O4 Gd1 N13 82.70(6) . . ?
N17 Gd1 N13 72.06(6) . . ?
N22 Gd1 N13 119.11(6) . . ?
N24 Gd1 N13 153.06(6) . . ?
N20 Gd1 N13 133.32(6) . . ?
N15 Gd1 N13 69.87(6) . . ?
O1 Gd2 O2 71.88(6) . . ?
O1 Gd2 N10 142.84(7) . . ?
O2 Gd2 N10 84.30(7) . . ?
O1 Gd2 N7 104.11(6) . . ?
O2 Gd2 N7 146.27(7) . . ?
N10 Gd2 N7 80.16(7) . . ?
O1 Gd2 N6 72.82(7) . . ?
O2 Gd2 N6 125.01(7) . . ?
N10 Gd2 N6 143.50(7) . . ?
N7 Gd2 N6 82.87(8) . . ?
O1 Gd2 N1 102.52(7) . . ?
O2 Gd2 N1 74.14(7) . . ?
N10 Gd2 N1 97.64(8) . . ?
N7 Gd2 N1 137.42(7) . . ?
N6 Gd2 N1 74.04(8) . . ?
O1 Gd2 N12 75.64(7) . . ?
O2 Gd2 N12 76.98(7) . . ?
N10 Gd2 N12 71.38(7) . . ?
N7 Gd2 N12 69.74(7) . . ?
N6 Gd2 N12 131.10(8) . . ?
N1 Gd2 N12 150.00(7) . . ?
O1 Gd2 N4 146.13(7) . . ?
O2 Gd2 N4 131.92(6) . . ?
N10 Gd2 N4 70.47(7) . . ?
N7 Gd2 N4 69.54(7) . . ?
N6 Gd2 N4 73.37(7) . . ?
N1 Gd2 N4 69.77(7) . . ?
N12 Gd2 N4 127.63(7) . . ?
C20 O1 Gd2 138.80(15) . . ?
C22 O2 Gd2 137.72(15) . . ?
C26 O3 Gd1 137.56(15) . . ?
C27 O4 Gd1 137.76(15) . . ?
C1 N1 N2 106.1(2) . . ?
C1 N1 Gd2 129.9(2) . . ?
N2 N1 Gd2 123.99(17) . . ?
C3 N2 N1 109.6(3) . . ?
C3 N2 B1 127.3(3) . . ?
N1 N2 B1 123.0(2) . . ?
C7 N3 N4 109.6(3) . . ?
C7 N3 B1 129.7(3) . . ?
N4 N3 B1 120.4(2) . . ?
C9 N4 N3 106.0(2) . . ?
C9 N4 Gd2 128.93(18) . . ?
N3 N4 Gd2 123.46(17) . . ?
C4 N5 N6 109.7(3) . . ?
C4 N5 B1 127.7(3) . . ?
N6 N5 B1 122.6(2) . . ?
C6 N6 N5 106.4(2) . . ?
C6 N6 Gd2 128.4(2) . . ?
N5 N6 Gd2 125.03(17) . . ?
C10 N7 N8 105.9(2) . . ?
C10 N7 Gd2 130.14(19) . . ?
N8 N7 Gd2 122.31(15) . . ?
C12 N8 N7 109.2(2) . . ?
C12 N8 B2 128.0(2) . . ?
N7 N8 B2 122.8(2) . . ?
C15 N9 N10 109.4(2) . . ?
C15 N9 B2 129.1(2) . . ?
N10 N9 B2 121.5(2) . . ?
C13 N10 N9 106.4(2) . . ?
C13 N10 Gd2 128.47(18) . . ?
N9 N10 Gd2 124.09(15) . . ?
C16 N11 N12 110.6(2) . . ?
C16 N11 B2 129.1(2) . . ?
N12 N11 B2 120.3(2) . . ?
C18 N12 N11 105.8(2) . . ?
C18 N12 Gd2 130.50(19) . . ?
N11 N12 Gd2 123.49(15) . . ?
C40 N13 N14 105.8(2) . . ?
C40 N13 Gd1 131.36(17) . . ?
N14 N13 Gd1 122.77(14) . . ?
C38 N14 N13 110.1(2) . . ?
C38 N14 B3 127.8(2) . . ?
N13 N14 B3 121.97(18) . . ?
C37 N15 N16 105.9(2) . . ?
C37 N15 Gd1 130.81(17) . . ?
N16 N15 Gd1 121.95(14) . . ?
C35 N16 N15 109.8(2) . . ?
C35 N16 B3 127.6(2) . . ?
N15 N16 B3 122.52(19) . . ?
C32 N17 N18 106.69(19) . . ?
C32 N17 Gd1 127.82(16) . . ?
N18 N17 Gd1 125.06(14) . . ?
C34 N18 N17 109.5(2) . . ?
C34 N18 B3 128.4(2) . . ?
N17 N18 B3 122.04(19) . . ?
C43 N19 N20 109.9(2) . . ?
C43 N19 B4 128.3(2) . . ?
N20 N19 B4 121.77(19) . . ?
C41 N20 N19 106.16(19) . . ?
C41 N20 Gd1 129.89(16) . . ?
N19 N20 Gd1 123.35(14) . . ?
C47 N21 N22 110.0(2) . . ?
C47 N21 B4 127.8(2) . . ?
N22 N21 B4 122.06(18) . . ?
C49 N22 N21 105.99(19) . . ?
C49 N22 Gd1 129.75(16) . . ?
N21 N22 Gd1 124.14(14) . . ?
C44 N23 N24 110.0(2) . . ?
C44 N23 B4 127.5(2) . . ?
N24 N23 B4 122.48(19) . . ?
C46 N24 N23 105.6(2) . . ?
C46 N24 Gd1 131.23(16) . . ?
N23 N24 Gd1 122.82(14) . . ?
N1 C1 C2 111.0(3) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 104.6(3) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
N2 C3 C2 108.8(3) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
N5 C4 C5 108.6(3) . . ?
N5 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
C4 C5 C6 104.7(3) . . ?
C4 C5 H5 127.7 . . ?
C6 C5 H5 127.7 . . ?
N6 C6 C5 110.5(3) . . ?
N6 C6 H6 124.7 . . ?
C5 C6 H6 124.7 . . ?
N3 C7 C8 109.0(3) . . ?
N3 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 104.4(2) . . ?
C7 C8 H8 127.8 . . ?
C9 C8 H8 127.8 . . ?
N4 C9 C8 111.1(3) . . ?
N4 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
N7 C10 C11 111.4(3) . . ?
N7 C10 H10 124.3 . . ?
C11 C10 H10 124.3 . . ?
C12 C11 C10 104.3(3) . . ?
C12 C11 H11 127.9 . . ?
C10 C11 H11 127.9 . . ?
N8 C12 C11 109.2(3) . . ?
N8 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
N10 C13 C14 110.7(3) . . ?
N10 C13 H13 124.7 . . ?
C14 C13 H13 124.7 . . ?
C15 C14 C13 104.6(2) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N9 C15 C14 108.9(3) . . ?
N9 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
N11 C16 C17 108.3(3) . . ?
N11 C16 H16 125.8 . . ?
C17 C16 H16 125.8 . . ?
C16 C17 C18 104.5(3) . . ?
C16 C17 H17 127.8 . . ?
C18 C17 H17 127.8 . . ?
N12 C18 C17 110.8(3) . . ?
N12 C18 H18 124.6 . . ?
C17 C18 H18 124.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 124.1(2) . . ?
O1 C20 C19 114.7(2) . . ?
C21 C20 C19 121.2(2) . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 C24 119.65(19) . . ?
C20 C21 C24 119.8(2) . . ?
O2 C22 C21 125.4(2) . . ?
O2 C22 C23 114.5(2) . . ?
C21 C22 C23 120.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C27 121.1(2) . . ?
C26 C24 C21 119.4(2) . . ?
C27 C24 C21 119.5(2) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 C24 125.3(2) . . ?
O3 C26 C25 114.6(2) . . ?
C24 C26 C25 120.1(2) . . ?
O4 C27 C24 125.2(2) . . ?
O4 C27 C28 115.4(2) . . ?
C24 C27 C28 119.4(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N17 C32 C33 110.5(2) . . ?
N17 C32 H32 124.7 . . ?
C33 C32 H32 124.7 . . ?
C34 C33 C32 104.6(2) . . ?
C34 C33 H33 127.7 . . ?
C32 C33 H33 127.7 . . ?
N18 C34 C33 108.7(2) . . ?
N18 C34 H34 125.7 . . ?
C33 C34 H34 125.7 . . ?
N16 C35 C36 109.0(2) . . ?
N16 C35 H35 125.5 . . ?
C36 C35 H35 125.5 . . ?
C35 C36 C37 104.2(2) . . ?
C35 C36 H36 127.9 . . ?
C37 C36 H36 127.9 . . ?
N15 C37 C36 111.1(2) . . ?
N15 C37 H37 124.4 . . ?
C36 C37 H37 124.4 . . ?
N14 C38 C39 108.3(2) . . ?
N14 C38 H38 125.8 . . ?
C39 C38 H38 125.8 . . ?
C38 C39 C40 104.5(2) . . ?
C38 C39 H39 127.7 . . ?
C40 C39 H39 127.7 . . ?
N13 C40 C39 111.2(2) . . ?
N13 C40 H40 124.4 . . ?
C39 C40 H40 124.4 . . ?
N20 C41 C42 111.0(2) . . ?
N20 C41 H41 124.5 . . ?
C42 C41 H41 124.5 . . ?
C43 C42 C41 104.3(2) . . ?
C43 C42 H42 127.8 . . ?
C41 C42 H42 127.8 . . ?
N19 C43 C42 108.7(2) . . ?
N19 C43 H43 125.7 . . ?
C42 C43 H43 125.7 . . ?
N23 C44 C45 108.7(2) . . ?
N23 C44 H44 125.6 . . ?
C45 C44 H44 125.6 . . ?
C44 C45 C46 104.3(2) . . ?
C44 C45 H45 127.9 . . ?
C46 C45 H45 127.9 . . ?
N24 C46 C45 111.4(2) . . ?
N24 C46 H46 124.3 . . ?
C45 C46 H46 124.3 . . ?
N21 C47 C48 108.6(2) . . ?
N21 C47 H47 125.7 . . ?
C48 C47 H47 125.7 . . ?
C47 C48 C49 104.3(2) . . ?
C47 C48 H48 127.8 . . ?
C49 C48 H48 127.8 . . ?
N22 C49 C48 111.1(2) . . ?
N22 C49 H49 124.5 . . ?
C48 C49 H49 124.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 116.9(4) . . ?
C56 C51 C50 121.5(6) . . ?
C52 C51 C50 121.6(6) . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 121.6(4) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C55 C54 C53 119.1(4) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 121.4(4) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 121.5(4) . . ?
C55 C56 H56 119.2 . . ?
C51 C56 H56 119.2 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C77 C72 C73 110.1(15) . . ?
C77 C72 C71 123.8(14) . . ?
C73 C72 C71 126.0(13) . . ?
C74 C73 C72 118.0(16) . . ?
C74 C73 H73 121.0 . . ?
C72 C73 H73 121.0 . . ?
C75 C74 C73 124.3(17) . . ?
C75 C74 H74 117.8 . . ?
C73 C74 H74 117.8 . . ?
C76 C75 C74 119.5(18) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C75 C76 C77 114.4(18) . . ?
C75 C76 H76 122.8 . . ?
C77 C76 H76 122.8 . . ?
C76 C77 C72 132.8(18) . . ?
C76 C77 H77 113.6 . . ?
C72 C77 H77 113.6 . . ?
N3 B1 N2 109.2(3) . . ?
N3 B1 N5 109.1(3) . . ?
N2 B1 N5 110.4(3) . . ?
N3 B1 H1A 109.4 . . ?
N2 B1 H1A 109.4 . . ?
N5 B1 H1A 109.4 . . ?
N11 B2 N8 108.5(2) . . ?
N11 B2 N9 108.2(2) . . ?
N8 B2 N9 111.4(2) . . ?
N11 B2 H2A 109.6 . . ?
N8 B2 H2A 109.6 . . ?
N9 B2 H2A 109.6 . . ?
N14 B3 N18 110.1(2) . . ?
N14 B3 N16 107.8(2) . . ?
N18 B3 N16 110.31(19) . . ?
N14 B3 H3A 109.5 . . ?
N18 B3 H3A 109.5 . . ?
N16 B3 H3A 109.5 . . ?
N23 B4 N19 109.75(19) . . ?
N23 B4 N21 109.5(2) . . ?
N19 B4 N21 109.6(2) . . ?
N23 B4 H4A 109.3 . . ?
N19 B4 H4A 109.3 . . ?
N21 B4 H4A 109.3 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 116.1(8) . . ?
C63 C58 C57 123.6(8) . . ?
C59 C58 C57 120.1(7) . . ?
C60 C59 C58 123.3(7) . . ?
C60 C59 H59 118.3 . . ?
C58 C59 H59 118.3 . . ?
C61 C60 C59 119.8(9) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 119.1(9) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C61 C62 C63 122.3(9) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C58 C63 C62 119.2(9) . . ?
C58 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C58A C57A H57D 109.5 . . ?
C58A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C58A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C63A C58A C59A 115.7(16) . . ?
C63A C58A C57A 127.4(19) . . ?
C59A C58A C57A 117.0(17) . . ?
C60A C59A C58A 120.9(18) . . ?
C60A C59A H59A 119.5 . . ?
C58A C59A H59A 119.5 . . ?
C61A C60A C59A 117.3(18) . . ?
C61A C60A H60A 121.3 . . ?
C59A C60A H60A 121.3 . . ?
C60A C61A C62A 124.1(19) . . ?
C60A C61A H61A 118.0 . . ?
C62A C61A H61A 118.0 . . ?
C61A C62A C63A 117.2(19) . . ?
C61A C62A H62A 121.4 . . ?
C63A C62A H62A 121.4 . . ?
C58A C63A C62A 125(2) . . ?
C58A C63A H63A 117.6 . . ?
C62A C63A H63A 117.6 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 118.6(9) . . ?
C70 C65 C64 122.9(11) . . ?
C66 C65 C64 118.6(10) . . ?
C67 C66 C65 117.7(9) . . ?
C67 C66 H66 121.1 . . ?
C65 C66 H66 121.1 . . ?
C68 C67 C66 122.3(10) . . ?
C68 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
C69 C68 C67 119.3(10) . . ?
C69 C68 H68 120.4 . . ?
C67 C68 H68 120.4 . . ?
C70 C69 C68 121.3(11) . . ?
C70 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C69 C70 C65 120.7(10) . . ?
C69 C70 H70 119.6 . . ?
C65 C70 H70 119.6 . . ?
C65A C64A H64D 109.5 . . ?
C65A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C65A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C70A C65A C66A 118.3(17) . . ?
C70A C65A C64A 126.4(19) . . ?
C66A C65A C64A 115.3(18) . . ?
C67A C66A C65A 114.4(17) . . ?
C67A C66A H66A 122.8 . . ?
C65A C66A H66A 122.8 . . ?
C68A C67A C66A 123(2) . . ?
C68A C67A H67A 118.6 . . ?
C66A C67A H67A 118.6 . . ?
C67A C68A C69A 123(2) . . ?
C67A C68A H68A 118.4 . . ?
C69A C68A H68A 118.4 . . ?
C70A C69A C68A 115.7(18) . . ?
C70A C69A H69A 122.2 . . ?
C68A C69A H69A 122.2 . . ?
C69A C70A C65A 125.5(19) . . ?
C69A C70A H70A 117.2 . . ?
C65A C70A H70A 117.2 . . ?

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
C1 N1 N2 C3 0.2(4) . . . . ?
Gd2 N1 N2 C3 -177.8(3) . . . . ?
C1 N1 N2 B1 176.2(3) . . . . ?
Gd2 N1 N2 B1 -1.9(4) . . . . ?
C7 N3 N4 C9 0.9(3) . . . . ?
B1 N3 N4 C9 175.1(2) . . . . ?
C7 N3 N4 Gd2 -165.64(17) . . . . ?
B1 N3 N4 Gd2 8.5(3) . . . . ?
C4 N5 N6 C6 -0.4(4) . . . . ?
B1 N5 N6 C6 -178.8(3) . . . . ?
C4 N5 N6 Gd2 176.5(3) . . . . ?
B1 N5 N6 Gd2 -2.0(4) . . . . ?
C10 N7 N8 C12 -0.5(3) . . . . ?
Gd2 N7 N8 C12 -167.30(17) . . . . ?
C10 N7 N8 B2 179.6(2) . . . . ?
Gd2 N7 N8 B2 12.8(3) . . . . ?
C15 N9 N10 C13 0.0(3) . . . . ?
B2 N9 N10 C13 177.7(2) . . . . ?
C15 N9 N10 Gd2 169.11(19) . . . . ?
B2 N9 N10 Gd2 -13.2(3) . . . . ?
C16 N11 N12 C18 0.0(3) . . . . ?
B2 N11 N12 C18 -179.5(2) . . . . ?
C16 N11 N12 Gd2 174.7(2) . . . . ?
B2 N11 N12 Gd2 -4.8(3) . . . . ?
C40 N13 N14 C38 -0.9(3) . . . . ?
Gd1 N13 N14 C38 176.69(16) . . . . ?
C40 N13 N14 B3 -177.5(2) . . . . ?
Gd1 N13 N14 B3 0.1(3) . . . . ?
C37 N15 N16 C35 0.8(3) . . . . ?
Gd1 N15 N16 C35 168.69(17) . . . . ?
C37 N15 N16 B3 179.7(2) . . . . ?
Gd1 N15 N16 B3 -12.4(3) . . . . ?
C32 N17 N18 C34 0.0(3) . . . . ?
Gd1 N17 N18 C34 -172.93(17) . . . . ?
C32 N17 N18 B3 -177.4(2) . . . . ?
Gd1 N17 N18 B3 9.6(3) . . . . ?
C43 N19 N20 C41 0.7(3) . . . . ?
B4 N19 N20 C41 -175.8(2) . . . . ?
C43 N19 N20 Gd1 172.65(18) . . . . ?
B4 N19 N20 Gd1 -3.9(3) . . . . ?
C47 N21 N22 C49 0.3(3) . . . . ?
B4 N21 N22 C49 -175.1(2) . . . . ?
C47 N21 N22 Gd1 -176.14(16) . . . . ?
B4 N21 N22 Gd1 8.5(3) . . . . ?
C44 N23 N24 C46 0.4(3) . . . . ?
B4 N23 N24 C46 -179.1(2) . . . . ?
C44 N23 N24 Gd1 -173.94(16) . . . . ?
B4 N23 N24 Gd1 6.5(3) . . . . ?
N2 N1 C1 C2 -0.3(4) . . . . ?
Gd2 N1 C1 C2 177.5(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
N1 N2 C3 C2 0.0(5) . . . . ?
B1 N2 C3 C2 -175.7(4) . . . . ?
C1 C2 C3 N2 -0.2(5) . . . . ?
N6 N5 C4 C5 -0.4(5) . . . . ?
B1 N5 C4 C5 178.0(4) . . . . ?
N5 C4 C5 C6 1.0(6) . . . . ?
N5 N6 C6 C5 1.0(4) . . . . ?
Gd2 N6 C6 C5 -175.7(3) . . . . ?
C4 C5 C6 N6 -1.2(5) . . . . ?
N4 N3 C7 C8 -0.5(3) . . . . ?
B1 N3 C7 C8 -173.9(3) . . . . ?
N3 C7 C8 C9 -0.1(3) . . . . ?
N3 N4 C9 C8 -1.0(3) . . . . ?
Gd2 N4 C9 C8 164.55(18) . . . . ?
C7 C8 C9 N4 0.7(3) . . . . ?
N8 N7 C10 C11 0.6(3) . . . . ?
Gd2 N7 C10 C11 165.99(19) . . . . ?
N7 C10 C11 C12 -0.5(3) . . . . ?
N7 N8 C12 C11 0.2(3) . . . . ?
B2 N8 C12 C11 -179.9(3) . . . . ?
C10 C11 C12 N8 0.2(3) . . . . ?
N9 N10 C13 C14 -0.2(3) . . . . ?
Gd2 N10 C13 C14 -168.6(2) . . . . ?
N10 C13 C14 C15 0.2(4) . . . . ?
N10 N9 C15 C14 0.1(4) . . . . ?
B2 N9 C15 C14 -177.3(3) . . . . ?
C13 C14 C15 N9 -0.2(4) . . . . ?
N12 N11 C16 C17 -0.2(4) . . . . ?
B2 N11 C16 C17 179.2(3) . . . . ?
N11 C16 C17 C18 0.4(4) . . . . ?
N11 N12 C18 C17 0.3(3) . . . . ?
Gd2 N12 C18 C17 -173.9(2) . . . . ?
C16 C17 C18 N12 -0.4(4) . . . . ?
Gd2 O1 C20 C21 -14.4(4) . . . . ?
Gd2 O1 C20 C19 166.7(2) . . . . ?
O1 C20 C21 C22 0.3(4) . . . . ?
C19 C20 C21 C22 179.1(2) . . . . ?
O1 C20 C21 C24 179.6(2) . . . . ?
C19 C20 C21 C24 -1.5(4) . . . . ?
Gd2 O2 C22 C21 -2.7(4) . . . . ?
Gd2 O2 C22 C23 177.7(2) . . . . ?
C20 C21 C22 O2 7.5(4) . . . . ?
C24 C21 C22 O2 -171.9(2) . . . . ?
C20 C21 C22 C23 -173.0(2) . . . . ?
C24 C21 C22 C23 7.7(4) . . . . ?
C22 C21 C24 C26 77.6(3) . . . . ?
C20 C21 C24 C26 -101.7(3) . . . . ?
C22 C21 C24 C27 -100.2(3) . . . . ?
C20 C21 C24 C27 80.4(3) . . . . ?
Gd1 O3 C26 C24 -5.6(4) . . . . ?
Gd1 O3 C26 C25 175.1(2) . . . . ?
C27 C24 C26 O3 -1.3(4) . . . . ?
C21 C24 C26 O3 -179.1(2) . . . . ?
C27 C24 C26 C25 178.0(3) . . . . ?
C21 C24 C26 C25 0.1(4) . . . . ?
Gd1 O4 C27 C24 -5.5(4) . . . . ?
Gd1 O4 C27 C28 172.99(17) . . . . ?
C26 C24 C27 O4 6.5(4) . . . . ?
C21 C24 C27 O4 -175.7(2) . . . . ?
C26 C24 C27 C28 -172.0(2) . . . . ?
C21 C24 C27 C28 5.8(3) . . . . ?
N18 N17 C32 C33 -0.4(3) . . . . ?
Gd1 N17 C32 C33 172.33(17) . . . . ?
N17 C32 C33 C34 0.6(3) . . . . ?
N17 N18 C34 C33 0.3(3) . . . . ?
B3 N18 C34 C33 177.6(2) . . . . ?
C32 C33 C34 N18 -0.5(3) . . . . ?
N15 N16 C35 C36 -0.2(3) . . . . ?
B3 N16 C35 C36 -179.0(3) . . . . ?
N16 C35 C36 C37 -0.5(3) . . . . ?
N16 N15 C37 C36 -1.1(3) . . . . ?
Gd1 N15 C37 C36 -167.5(2) . . . . ?
C35 C36 C37 N15 1.0(4) . . . . ?
N13 N14 C38 C39 1.0(3) . . . . ?
B3 N14 C38 C39 177.3(2) . . . . ?
N14 C38 C39 C40 -0.7(3) . . . . ?
N14 N13 C40 C39 0.5(3) . . . . ?
Gd1 N13 C40 C39 -176.86(19) . . . . ?
C38 C39 C40 N13 0.1(3) . . . . ?
N19 N20 C41 C42 -0.4(3) . . . . ?
Gd1 N20 C41 C42 -171.62(18) . . . . ?
N20 C41 C42 C43 0.0(3) . . . . ?
N20 N19 C43 C42 -0.8(3) . . . . ?
B4 N19 C43 C42 175.5(3) . . . . ?
C41 C42 C43 N19 0.5(3) . . . . ?
N24 N23 C44 C45 -0.4(3) . . . . ?
B4 N23 C44 C45 179.2(2) . . . . ?
N23 C44 C45 C46 0.2(3) . . . . ?
N23 N24 C46 C45 -0.3(3) . . . . ?
Gd1 N24 C46 C45 173.38(18) . . . . ?
C44 C45 C46 N24 0.1(3) . . . . ?
N22 N21 C47 C48 0.0(3) . . . . ?
B4 N21 C47 C48 175.0(2) . . . . ?
N21 C47 C48 C49 -0.2(3) . . . . ?
N21 N22 C49 C48 -0.5(3) . . . . ?
Gd1 N22 C49 C48 175.71(17) . . . . ?
C47 C48 C49 N22 0.4(3) . . . . ?
C56 C51 C52 C53 0.3(7) . . . . ?
C50 C51 C52 C53 -179.9(6) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C52 C53 C54 C55 0.9(7) . . . . ?
C53 C54 C55 C56 -0.3(7) . . . . ?
C54 C55 C56 C51 -0.3(7) . . . . ?
C52 C51 C56 C55 0.2(7) . . . . ?
C50 C51 C56 C55 -179.6(6) . . . . ?
C77 C72 C73 C74 2(3) . . . . ?
C71 C72 C73 C74 179(2) . . . . ?
C72 C73 C74 C75 -10(3) . . . . ?
C73 C74 C75 C76 11(4) . . . . ?
C74 C75 C76 C77 -5(4) . . . . ?
C75 C76 C77 C72 -3(5) . . . . ?
C73 C72 C77 C76 4(4) . . . . ?
C71 C72 C77 C76 -172(2) . . . . ?
C7 N3 B1 N2 -131.7(3) . . . . ?
N4 N3 B1 N2 55.4(3) . . . . ?
C7 N3 B1 N5 107.5(3) . . . . ?
N4 N3 B1 N5 -65.4(3) . . . . ?
C3 N2 B1 N3 113.3(4) . . . . ?
N1 N2 B1 N3 -61.9(4) . . . . ?
C3 N2 B1 N5 -126.7(4) . . . . ?
N1 N2 B1 N5 58.1(4) . . . . ?
C4 N5 B1 N3 -114.3(4) . . . . ?
N6 N5 B1 N3 63.9(4) . . . . ?
C4 N5 B1 N2 125.7(4) . . . . ?
N6 N5 B1 N2 -56.1(4) . . . . ?
C16 N11 B2 N8 122.9(3) . . . . ?
N12 N11 B2 N8 -57.7(3) . . . . ?
C16 N11 B2 N9 -116.1(3) . . . . ?
N12 N11 B2 N9 63.2(3) . . . . ?
C12 N8 B2 N11 -125.2(3) . . . . ?
N7 N8 B2 N11 54.6(3) . . . . ?
C12 N8 B2 N9 115.9(3) . . . . ?
N7 N8 B2 N9 -64.3(3) . . . . ?
C15 N9 B2 N11 122.6(3) . . . . ?
N10 N9 B2 N11 -54.6(3) . . . . ?
C15 N9 B2 N8 -118.3(3) . . . . ?
N10 N9 B2 N8 64.5(3) . . . . ?
C38 N14 B3 N18 125.7(3) . . . . ?
N13 N14 B3 N18 -58.4(3) . . . . ?
C38 N14 B3 N16 -113.9(3) . . . . ?
N13 N14 B3 N16 62.0(3) . . . . ?
C34 N18 B3 N14 -122.6(3) . . . . ?
N17 N18 B3 N14 54.3(3) . . . . ?
C34 N18 B3 N16 118.6(3) . . . . ?
N17 N18 B3 N16 -64.5(3) . . . . ?
C35 N16 B3 N14 123.9(3) . . . . ?
N15 N16 B3 N14 -54.8(3) . . . . ?
C35 N16 B3 N18 -115.8(3) . . . . ?
N15 N16 B3 N18 65.4(3) . . . . ?
C44 N23 B4 N19 -122.4(3) . . . . ?
N24 N23 B4 N19 57.0(3) . . . . ?
C44 N23 B4 N21 117.2(3) . . . . ?
N24 N23 B4 N21 -63.3(3) . . . . ?
C43 N19 B4 N23 125.8(3) . . . . ?
N20 N19 B4 N23 -58.3(3) . . . . ?
C43 N19 B4 N21 -113.9(3) . . . . ?
N20 N19 B4 N21 62.0(3) . . . . ?
C47 N21 B4 N23 -119.7(3) . . . . ?
N22 N21 B4 N23 54.8(3) . . . . ?
C47 N21 B4 N19 119.8(3) . . . . ?
N22 N21 B4 N19 -65.6(3) . . . . ?
C63 C58 C59 C60 2.3(10) . . . . ?
C57 C58 C59 C60 177.5(6) . . . . ?
C58 C59 C60 C61 -0.7(10) . . . . ?
C59 C60 C61 C62 1.0(10) . . . . ?
C60 C61 C62 C63 -2.9(11) . . . . ?
C59 C58 C63 C62 -4.0(10) . . . . ?
C57 C58 C63 C62 -179.0(7) . . . . ?
C61 C62 C63 C58 4.6(11) . . . . ?
C63A C58A C59A C60A 0.1(4) . . . . ?
C57A C58A C59A C60A -179.9(3) . . . . ?
C58A C59A C60A C61A -0.1(6) . . . . ?
C59A C60A C61A C62A 0.2(8) . . . . ?
C60A C61A C62A C63A -0.2(8) . . . . ?
C59A C58A C63A C62A -0.2(6) . . . . ?
C57A C58A C63A C62A 179.9(4) . . . . ?
C61A C62A C63A C58A 0.2(8) . . . . ?
C70 C65 C66 C67 0.9(4) . . . . ?
C64 C65 C66 C67 -179.3(3) . . . . ?
C65 C66 C67 C68 -2.1(6) . . . . ?
C66 C67 C68 C69 3.2(8) . . . . ?
C67 C68 C69 C70 -3.0(9) . . . . ?
C68 C69 C70 C65 1.9(8) . . . . ?
C66 C65 C70 C69 -0.8(6) . . . . ?
C64 C65 C70 C69 179.4(4) . . . . ?
C70A C65A C66A C67A 0.0(4) . . . . ?
C64A C65A C66A C67A -180.0(2) . . . . ?
C65A C66A C67A C68A 0.0(6) . . . . ?
C66A C67A C68A C69A -0.2(8) . . . . ?
C67A C68A C69A C70A 0.3(8) . . . . ?
C68A C69A C70A C65A -0.3(8) . . . . ?
C66A C65A C70A C69A 0.2(6) . . . . ?
C64A C65A C70A C69A -179.9(4) . . . . ?

_refine_diff_density_max         2.447
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_LM60613a_0m
_database_code_depnum_ccdc_archive 'CCDC 1979789'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H81 B6 Eu3 N36 O6, C7 H8'
_chemical_formula_sum            'C82 H89 B6 Eu3 N36 O6'
_chemical_formula_weight         2195.63

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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.4251(11)
_cell_length_b                   23.4251(11)
_cell_length_c                   29.7290(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14127.8(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.4310
_cell_measurement_theta_max      28.2126

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             6600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    2.044
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            13830
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3769
_reflns_number_gt                2999
_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       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
The toluene molecule was refined as disordered on a three fold rotinversion 
axis with 1/6 occupancy for the symmetry independent moieties. All thermal 
parameters were restrained to be similar to each other. The phenyl ring 
was constrained to have ideal distances and angles. The methyl group was 
restrained to be in the same plane as the phenyl ring with similar distances 
from C21 and C15. The thermal parameter of C15 was restrained to be more 
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)+(0.0148P)²+52.1979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3769
_refine_ls_number_parameters     245
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.069
_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
C15 C 0.673(2) 0.337(2) 0.4106(7) 0.053(6) Uani 0.1667 1 d D U P A -1
H15A H 0.711601 0.379274 0.418924 0.080 Uiso 0.1667 1 calc R U P A -1
H15B H 0.679835 0.300878 0.420168 0.080 Uiso 0.1667 1 calc R U P A -1
H15C H 0.633775 0.332901 0.425468 0.080 Uiso 0.1667 1 calc R U P A -1
C16 C 0.6639(15) 0.3344(16) 0.3612(4) 0.094(5) Uani 0.1667 1 d G U P A -1
C17 C 0.6519(19) 0.2784(14) 0.3374(7) 0.081(7) Uani 0.1667 1 d DG U P A -1
H17 H 0.649861 0.241895 0.352831 0.097 Uiso 0.1667 1 calc R U P A -1
C18 C 0.6430(17) 0.2758(12) 0.2911(7) 0.079(6) Uani 0.1667 1 d G U P A -1
H18 H 0.634790 0.237479 0.274833 0.095 Uiso 0.1667 1 calc R U P A -1
C19 C 0.6460(12) 0.3292(13) 0.2685(4) 0.080(7) Uani 0.1667 1 d G U P A -1
H19 H 0.639849 0.327378 0.236832 0.096 Uiso 0.1667 1 calc R U P A -1
C20 C 0.6579(15) 0.3852(11) 0.2923(7) 0.072(6) Uani 0.1667 1 d G U P A -1
H20 H 0.659980 0.421694 0.276827 0.086 Uiso 0.1667 1 calc R U P A -1
C21 C 0.6669(16) 0.3878(13) 0.3386(7) 0.067(5) Uani 0.1667 1 d DG U P A -1
H21 H 0.675052 0.426111 0.354825 0.080 Uiso 0.1667 1 calc R U P A -1
Eu1 Eu 0.61874(2) 0.666667 0.416667 0.02108(7) Uani 1 2 d S T P . .
O1 O 0.54427(10) 0.67570(10) 0.46276(8) 0.0279(5) Uani 1 1 d . . . . .
N1 N 0.67545(13) 0.60803(13) 0.45033(10) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.65722(14) 0.54425(13) 0.44073(10) 0.0312(6) Uani 1 1 d . . . . .
N3 N 0.60715(14) 0.52805(13) 0.36304(10) 0.0307(6) Uani 1 1 d . . . . .
N4 N 0.61449(13) 0.58882(13) 0.35510(9) 0.0272(6) Uani 1 1 d . . . . .
N5 N 0.53413(13) 0.49308(12) 0.42997(9) 0.0285(6) Uani 1 1 d . . . . .
N6 N 0.52696(13) 0.54686(12) 0.43591(9) 0.0284(6) Uani 1 1 d . . . . .
C1 C 0.72967(17) 0.63097(18) 0.47581(13) 0.0350(8) Uani 1 1 d . . . . .
H1 H 0.753598 0.674564 0.487354 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7462(2) 0.5827(2) 0.48306(15) 0.0461(10) Uani 1 1 d . . . . .
H2 H 0.782172 0.586364 0.500041 0.055 Uiso 1 1 calc R U . . .
C3 C 0.69928(19) 0.52859(19) 0.46043(14) 0.0443(10) Uani 1 1 d . . . . .
H3 H 0.696859 0.486925 0.458904 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5977(2) 0.49597(19) 0.32382(13) 0.0431(9) Uani 1 1 d . . . . .
H4 H 0.590588 0.452534 0.320602 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6000(2) 0.53556(19) 0.28932(13) 0.0449(9) Uani 1 1 d . . . . .
H5 H 0.595384 0.526144 0.258020 0.054 Uiso 1 1 calc R U . . .
C6 C 0.61054(17) 0.59272(17) 0.31064(12) 0.0341(8) Uani 1 1 d . . . . .
H6 H 0.614478 0.630136 0.295348 0.041 Uiso 1 1 calc R U . . .
C7 C 0.47644(18) 0.43758(16) 0.43821(13) 0.0382(9) Uani 1 1 d . . . . .
H7 H 0.468967 0.393906 0.435979 0.046 Uiso 1 1 calc R U . . .
C8 C 0.43042(18) 0.45445(17) 0.45032(13) 0.0384(9) Uani 1 1 d . . . . .
H8 H 0.385605 0.425879 0.458202 0.046 Uiso 1 1 calc R U . . .
C9 C 0.46419(16) 0.52287(16) 0.44844(12) 0.0326(8) Uani 1 1 d . . . . .
H9 H 0.445087 0.549337 0.455213 0.039 Uiso 1 1 calc R U . . .
C10 C 0.45292(18) 0.66720(18) 0.50161(14) 0.0423(10) Uani 1 1 d . . . . .
H10A H 0.485341 0.686846 0.525896 0.063 Uiso 1 1 calc R U . . .
H10B H 0.421655 0.621018 0.508808 0.063 Uiso 1 1 calc R U . . .
H10C H 0.429080 0.691434 0.498343 0.063 Uiso 1 1 calc R U . . .
C11 C 0.48794(15) 0.67078(15) 0.45804(13) 0.0305(8) Uani 1 1 d . . . . .
C12 C 0.45722(18) 0.666667 0.416667 0.0317(11) Uani 1 2 d S T P . .
C13 C 0.39293(19) 0.666667 0.416667 0.0364(12) Uani 1 2 d S T P . .
C14 C 0.333333 0.6078(2) 0.416667 0.0380(13) Uani 1 2 d S T P . .
H14 H 0.333334 0.567283 0.416669 0.046 Uiso 1 2 calc R U P . .
B1 B 0.5979(2) 0.4997(2) 0.41095(14) 0.0338(9) Uani 1 1 d . . . . .
H1A H 0.593366 0.455021 0.409333 0.041 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
C15 C16 1.48(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
Eu1 O1 2.310(2) 11_565 ?
Eu1 O1 2.310(2) . ?
Eu1 N1 2.545(3) 11_565 ?
Eu1 N1 2.545(3) . ?
Eu1 N4 2.550(3) . ?
Eu1 N4 2.550(3) 11_565 ?
Eu1 N6 2.606(3) 11_565 ?
Eu1 N6 2.606(3) . ?
O1 C11 1.274(4) . ?
N1 C1 1.339(4) . ?
N1 N2 1.363(4) . ?
N2 C3 1.345(4) . ?
N2 B1 1.534(5) . ?
N3 C4 1.344(5) . ?
N3 N4 1.366(4) . ?
N3 B1 1.540(5) . ?
N4 C6 1.331(4) . ?
N5 C7 1.349(4) . ?
N5 N6 1.363(4) . ?
N5 B1 1.530(5) . ?
N6 C9 1.338(4) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.369(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.513(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.404(4) . ?
C12 C13 1.506(6) . ?
C13 C14 1.387(3) 2_665 ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
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
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C21 C16 C15 120.0(4) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
O1 Eu1 O1 73.54(11) 11_565 . ?
O1 Eu1 N1 115.98(9) 11_565 11_565 ?
O1 Eu1 N1 146.15(8) . 11_565 ?
O1 Eu1 N1 146.15(8) 11_565 . ?
O1 Eu1 N1 115.98(9) . . ?
N1 Eu1 N1 75.29(12) 11_565 . ?
O1 Eu1 N4 77.30(8) 11_565 . ?
O1 Eu1 N4 136.89(8) . . ?
N1 Eu1 N4 75.82(9) 11_565 . ?
N1 Eu1 N4 74.97(9) . . ?
O1 Eu1 N4 136.88(8) 11_565 11_565 ?
O1 Eu1 N4 77.29(8) . 11_565 ?
N1 Eu1 N4 74.97(9) 11_565 11_565 ?
N1 Eu1 N4 75.82(9) . 11_565 ?
N4 Eu1 N4 142.87(12) . 11_565 ?
O1 Eu1 N6 73.39(8) 11_565 11_565 ?
O1 Eu1 N6 80.02(8) . 11_565 ?
N1 Eu1 N6 72.82(8) 11_565 11_565 ?
N1 Eu1 N6 138.51(8) . 11_565 ?
N4 Eu1 N6 120.74(9) . 11_565 ?
N4 Eu1 N6 70.81(8) 11_565 11_565 ?
O1 Eu1 N6 80.02(8) 11_565 . ?
O1 Eu1 N6 73.39(8) . . ?
N1 Eu1 N6 138.51(8) 11_565 . ?
N1 Eu1 N6 72.82(9) . . ?
N4 Eu1 N6 70.81(8) . . ?
N4 Eu1 N6 120.74(9) 11_565 . ?
N6 Eu1 N6 146.70(12) 11_565 . ?
C11 O1 Eu1 136.2(2) . . ?
C1 N1 N2 105.8(3) . . ?
C1 N1 Eu1 130.7(2) . . ?
N2 N1 Eu1 123.2(2) . . ?
C3 N2 N1 109.7(3) . . ?
C3 N2 B1 127.2(3) . . ?
N1 N2 B1 123.1(3) . . ?
C4 N3 N4 109.4(3) . . ?
C4 N3 B1 127.8(3) . . ?
N4 N3 B1 121.7(3) . . ?
C6 N4 N3 105.4(3) . . ?
C6 N4 Eu1 130.0(2) . . ?
N3 N4 Eu1 124.1(2) . . ?
C7 N5 N6 109.9(3) . . ?
C7 N5 B1 128.4(3) . . ?
N6 N5 B1 121.2(3) . . ?
C9 N6 N5 105.4(3) . . ?
C9 N6 Eu1 130.9(2) . . ?
N5 N6 Eu1 123.39(19) . . ?
N1 C1 C2 110.9(3) . . ?
N1 C1 H1 124.5 . . ?
C2 C1 H1 124.5 . . ?
C3 C2 C1 105.0(3) . . ?
C3 C2 H2 127.5 . . ?
C1 C2 H2 127.5 . . ?
N2 C3 C2 108.6(3) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
N3 C4 C5 109.4(3) . . ?
N3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
C4 C5 C6 103.9(3) . . ?
C4 C5 H5 128.1 . . ?
C6 C5 H5 128.1 . . ?
N4 C6 C5 111.9(3) . . ?
N4 C6 H6 124.1 . . ?
C5 C6 H6 124.1 . . ?
N5 C7 C8 108.9(3) . . ?
N5 C7 H7 125.6 . . ?
C8 C7 H7 125.6 . . ?
C7 C8 C9 104.3(3) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 111.6(3) . . ?
N6 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 C12 125.1(3) . . ?
O1 C11 C10 114.8(3) . . ?
C12 C11 C10 120.1(3) . . ?
C11 C12 C11 122.9(4) . 11_565 ?
C11 C12 C13 118.6(2) . . ?
C11 C12 C13 118.6(2) 11_565 . ?
C14 C13 C14 118.7(5) 2_665 . ?
C14 C13 C12 120.6(2) 2_665 . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C13 121.3(5) 3_565 . ?
C13 C14 H14 119.4 3_565 . ?
C13 C14 H14 119.4 . . ?
N5 B1 N2 111.3(3) . . ?
N5 B1 N3 107.8(3) . . ?
N2 B1 N3 110.9(3) . . ?
N5 B1 H1A 109.0 . . ?
N2 B1 H1A 109.0 . . ?
N3 B1 H1A 109.0 . . ?

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
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 179.7(9) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 -179.7(9) . . . . ?
C1 N1 N2 C3 0.6(4) . . . . ?
Eu1 N1 N2 C3 175.0(2) . . . . ?
C1 N1 N2 B1 -178.3(3) . . . . ?
Eu1 N1 N2 B1 -4.0(4) . . . . ?
C4 N3 N4 C6 -1.2(4) . . . . ?
B1 N3 N4 C6 -170.2(3) . . . . ?
C4 N3 N4 Eu1 171.6(2) . . . . ?
B1 N3 N4 Eu1 2.5(4) . . . . ?
C7 N5 N6 C9 0.8(4) . . . . ?
B1 N5 N6 C9 173.9(3) . . . . ?
C7 N5 N6 Eu1 -173.4(2) . . . . ?
B1 N5 N6 Eu1 -0.3(4) . . . . ?
N2 N1 C1 C2 -0.6(4) . . . . ?
Eu1 N1 C1 C2 -174.4(3) . . . . ?
N1 C1 C2 C3 0.3(5) . . . . ?
N1 N2 C3 C2 -0.4(4) . . . . ?
B1 N2 C3 C2 178.5(4) . . . . ?
C1 C2 C3 N2 0.1(5) . . . . ?
N4 N3 C4 C5 1.2(4) . . . . ?
B1 N3 C4 C5 169.4(3) . . . . ?
N3 C4 C5 C6 -0.7(5) . . . . ?
N3 N4 C6 C5 0.7(4) . . . . ?
Eu1 N4 C6 C5 -171.4(2) . . . . ?
C4 C5 C6 N4 0.0(5) . . . . ?
N6 N5 C7 C8 -0.7(4) . . . . ?
B1 N5 C7 C8 -173.2(3) . . . . ?
N5 C7 C8 C9 0.4(4) . . . . ?
N5 N6 C9 C8 -0.5(4) . . . . ?
Eu1 N6 C9 C8 173.1(2) . . . . ?
C7 C8 C9 N6 0.1(4) . . . . ?
Eu1 O1 C11 C12 -10.3(5) . . . . ?
Eu1 O1 C11 C10 167.7(2) . . . . ?
O1 C11 C12 C11 5.0(2) . . . 11_565 ?
C10 C11 C12 C11 -173.0(3) . . . 11_565 ?
O1 C11 C12 C13 -175.0(2) . . . . ?
C10 C11 C12 C13 7.0(3) . . . . ?
C11 C12 C13 C14 86.12(14) . . . 2_665 ?
C11 C12 C13 C14 -93.88(14) 11_565 . . 2_665 ?
C11 C12 C13 C14 -93.88(14) . . . . ?
C11 C12 C13 C14 86.12(14) 11_565 . . . ?
C14 C13 C14 C13 0.000(0) 2_665 . . 3_565 ?
C12 C13 C14 C13 180.0 . . . 3_565 ?
C7 N5 B1 N2 -128.6(4) . . . . ?
N6 N5 B1 N2 59.7(4) . . . . ?
C7 N5 B1 N3 109.6(4) . . . . ?
N6 N5 B1 N3 -62.1(4) . . . . ?
C3 N2 B1 N5 122.9(4) . . . . ?
N1 N2 B1 N5 -58.4(4) . . . . ?
C3 N2 B1 N3 -117.2(4) . . . . ?
N1 N2 B1 N3 61.6(4) . . . . ?
C4 N3 B1 N5 -105.2(4) . . . . ?
N4 N3 B1 N5 61.8(4) . . . . ?
C4 N3 B1 N2 132.8(4) . . . . ?
N4 N3 B1 N2 -60.2(4) . . . . ?

_refine_diff_density_max         1.540
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_LM200616e_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1979790'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C75 H81 B6 Dy3 N36 O6), 8(C7 H8), C7 H16'
_chemical_formula_sum            'C213 H242 B12 Dy6 N72 O12'
_chemical_formula_weight         5107.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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                   15.2024(7)
_cell_length_b                   20.4812(9)
_cell_length_c                   21.8182(10)
_cell_angle_alpha                108.6234(18)
_cell_angle_beta                 108.881(2)
_cell_angle_gamma                95.255(2)
_cell_volume                     5945.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      4.0044
_cell_measurement_theta_max      79.6133

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.463
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4216
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   'Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63332
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.004
_diffrn_reflns_theta_max         80.112
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             23945
_reflns_number_gt                20040
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Three toluene molecules were refined as disordered in general positions with 
each two alternative orientations. All toluene moieties were restrained to have 
similar geometries as a fourth, not disordered toluene molecule. One toluene 
moiety was restrained to be planar. A heptane molecule is disordered around an 
inversion center. C-C(methyl) bonds were restrained to 1.54(2) Angstroms. All 
other heptane C-C bonds were restrained to be similar to each other. Uij 
components of ADPs of disordered atoms were restrained to be similar for atoms 
closer to each other than 1.7 Angstrom. The occupancy ratios for the three 
disordered toluene molecules refined to 0.681(7) to 0.319(7), 0.521(10) to 
0.479(1), and 0.557(9) to 0.443(9). 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+9.7157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23945
_refine_ls_number_parameters     1658
_refine_ls_number_restraints     1029
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.027
_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
C1 C 0.3545(4) 0.9188(2) 0.2110(2) 0.0369(11) Uani 1 1 d . . . . .
H1 H 0.398914 0.954013 0.210286 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3031(4) 0.9385(2) 0.2538(3) 0.0365(11) Uani 1 1 d . . . . .
C3 C 0.2387(4) 0.8864(2) 0.2544(3) 0.0369(11) Uani 1 1 d . . . . .
H3 H 0.203187 0.899521 0.283353 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2245(4) 0.8153(2) 0.2138(3) 0.0346(10) Uani 1 1 d . . . . .
C5 C 0.2774(4) 0.7976(2) 0.1713(3) 0.0367(11) Uani 1 1 d . . . . .
H5 H 0.268707 0.749513 0.143173 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3423(4) 0.8485(2) 0.1692(3) 0.0354(11) Uani 1 1 d . . . . .
C7 C 0.3975(3) 0.8293(2) 0.1226(2) 0.0289(9) Uani 1 1 d . . . . .
C8 C 0.4911(3) 0.8202(2) 0.1510(2) 0.0292(9) Uani 1 1 d . . . . .
C9 C 0.5316(4) 0.8245(3) 0.2253(3) 0.0517(14) Uani 1 1 d . . . . .
H9A H 0.491421 0.788825 0.231431 0.078 Uiso 1 1 calc R U . . .
H9B H 0.533359 0.871582 0.256696 0.078 Uiso 1 1 calc R U . . .
H9C H 0.596272 0.816093 0.236003 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3549(3) 0.8218(2) 0.0525(2) 0.0280(9) Uani 1 1 d . . . . .
C11 C 0.2541(3) 0.8310(3) 0.0243(3) 0.0488(14) Uani 1 1 d . . . . .
H11A H 0.232027 0.816248 -0.026481 0.073 Uiso 1 1 calc R U . . .
H11B H 0.252249 0.880733 0.044784 0.073 Uiso 1 1 calc R U . . .
H11C H 0.212533 0.801999 0.036441 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5001(3) 0.9667(2) 0.0775(2) 0.0304(9) Uani 1 1 d . . . . .
H12 H 0.439130 0.948487 0.075607 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5418(4) 1.0383(2) 0.1028(2) 0.0387(11) Uani 1 1 d . . . . .
H13 H 0.516263 1.077170 0.121420 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6274(4) 1.0403(2) 0.0951(2) 0.0364(11) Uani 1 1 d . . . . .
H14 H 0.672950 1.081839 0.107380 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7076(4) 0.9149(2) -0.0808(2) 0.0350(10) Uani 1 1 d . . . . .
H16 H 0.755471 0.953101 -0.073207 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6547(4) 0.8621(2) -0.1443(2) 0.0352(10) Uani 1 1 d . . . . .
H17 H 0.657758 0.856171 -0.188538 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5954(3) 0.8195(2) -0.1283(2) 0.0258(8) Uani 1 1 d . . . . .
H18 H 0.550209 0.777754 -0.161560 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8525(3) 0.9185(3) 0.1378(3) 0.0424(12) Uani 1 1 d . . . . .
H19 H 0.903226 0.956127 0.148438 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8576(3) 0.8696(3) 0.1683(3) 0.0421(11) Uani 1 1 d . . . . .
H20 H 0.911141 0.866182 0.203768 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7680(3) 0.8261(2) 0.1365(2) 0.0314(9) Uani 1 1 d . . . . .
H21 H 0.749624 0.786660 0.147056 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4428(3) 0.6502(2) 0.0446(2) 0.0245(8) Uani 1 1 d . . . . .
H22 H 0.440997 0.681245 0.086868 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4146(3) 0.5770(2) 0.0196(2) 0.0293(9) Uani 1 1 d . . . . .
H23 H 0.391524 0.549106 0.040812 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4274(3) 0.5545(2) -0.0420(2) 0.0281(9) Uani 1 1 d . . . . .
H24 H 0.413903 0.506648 -0.072406 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3493(3) 0.6347(2) -0.2093(2) 0.0308(9) Uani 1 1 d . . . . .
H25 H 0.330104 0.588283 -0.243717 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3047(3) 0.6890(2) -0.2138(2) 0.0295(9) Uani 1 1 d . . . . .
H26 H 0.249724 0.688369 -0.250673 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3583(3) 0.7455(2) -0.1517(2) 0.0257(8) Uani 1 1 d . . . . .
H27 H 0.344990 0.791299 -0.139183 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6589(3) 0.6138(2) -0.1105(2) 0.0290(9) Uani 1 1 d . . . . .
H28 H 0.648520 0.567544 -0.143408 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7446(3) 0.6613(2) -0.0743(2) 0.0284(9) Uani 1 1 d . . . . .
H29 H 0.804493 0.654940 -0.077183 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7251(3) 0.7204(2) -0.0329(2) 0.0248(8) Uani 1 1 d . . . . .
H30 H 0.771195 0.762598 -0.001998 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1541(3) 0.7598(2) 0.2146(2) 0.0299(9) Uani 1 1 d . . . . .
C33 C 0.1823(3) 0.7333(2) 0.2679(2) 0.0290(9) Uani 1 1 d . . . . .
C34 C 0.2796(3) 0.7620(3) 0.3255(3) 0.0436(12) Uani 1 1 d . . . . .
H34A H 0.323277 0.783876 0.309497 0.065 Uiso 1 1 calc R U . . .
H34B H 0.303516 0.723434 0.338146 0.065 Uiso 1 1 calc R U . . .
H34C H 0.275017 0.797440 0.366361 0.065 Uiso 1 1 calc R U . . .
C35 C 0.0618(3) 0.7381(2) 0.1631(2) 0.0292(9) Uani 1 1 d . . . . .
C36 C 0.0341(4) 0.7723(3) 0.1099(3) 0.0430(12) Uani 1 1 d . . . . .
H36A H 0.060315 0.752901 0.074009 0.065 Uiso 1 1 calc R U . . .
H36B H 0.059547 0.823387 0.132839 0.065 Uiso 1 1 calc R U . . .
H36C H -0.035454 0.762890 0.088129 0.065 Uiso 1 1 calc R U . . .
C37 C 0.0896(3) 0.5833(2) 0.0801(2) 0.0242(8) Uani 1 1 d . . . . .
H37 H 0.083098 0.627977 0.077008 0.029 Uiso 1 1 calc R U . . .
C38 C 0.1301(3) 0.5356(2) 0.0421(2) 0.0276(9) Uani 1 1 d . . . . .
H38 H 0.156079 0.540870 0.009318 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1240(3) 0.4798(2) 0.0628(2) 0.0279(9) Uani 1 1 d . . . . .
H39 H 0.145414 0.437887 0.046251 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1451(3) 0.5591(3) 0.3269(2) 0.0315(9) Uani 1 1 d . . . . .
H40 H 0.151883 0.601780 0.363678 0.038 Uiso 1 1 calc R U . . .
C41 C 0.1899(3) 0.5045(3) 0.3355(2) 0.0352(10) Uani 1 1 d . . . . .
H41 H 0.230817 0.502080 0.377696 0.042 Uiso 1 1 calc R U . . .
C42 C 0.1615(3) 0.4548(3) 0.2692(2) 0.0330(10) Uani 1 1 d . . . . .
H42 H 0.180477 0.411007 0.257205 0.040 Uiso 1 1 calc R U . . .
C43 C -0.1169(3) 0.3664(2) 0.0939(2) 0.0321(9) Uani 1 1 d . . . . .
H43 H -0.102086 0.321483 0.077869 0.039 Uiso 1 1 calc R U . . .
C44 C -0.2058(3) 0.3782(2) 0.0902(3) 0.0350(10) Uani 1 1 d . . . . .
H44 H -0.263889 0.344258 0.071337 0.042 Uiso 1 1 calc R U . . .
C45 C -0.1907(3) 0.4519(2) 0.1206(2) 0.0261(8) Uani 1 1 d . . . . .
H45 H -0.239288 0.476653 0.126008 0.031 Uiso 1 1 calc R U . . .
C47 C -0.2272(3) 0.6072(2) 0.0844(2) 0.0231(8) Uani 1 1 d . . . . .
H47 H -0.201804 0.592680 0.048944 0.028 Uiso 1 1 calc R U . . .
C48 C -0.3164(3) 0.6215(2) 0.0733(2) 0.0263(8) Uani 1 1 d . . . . .
H48 H -0.362918 0.619232 0.030816 0.032 Uiso 1 1 calc R U . . .
C49 C -0.3228(3) 0.6397(2) 0.1378(2) 0.0265(8) Uani 1 1 d . . . . .
H49 H -0.376223 0.652870 0.148156 0.032 Uiso 1 1 calc R U . . .
C50 C -0.1275(4) 0.7905(2) 0.3375(2) 0.0350(10) Uani 1 1 d . . . . .
H50 H -0.178276 0.805380 0.350716 0.042 Uiso 1 1 calc R U . . .
C51 C -0.0413(4) 0.8328(2) 0.3552(3) 0.0407(11) Uani 1 1 d . . . . .
H51 H -0.019906 0.881793 0.382729 0.049 Uiso 1 1 calc R U . . .
C52 C 0.0086(3) 0.7875(2) 0.3237(2) 0.0336(10) Uani 1 1 d . . . . .
H52 H 0.071626 0.801528 0.326701 0.040 Uiso 1 1 calc R U . . .
C53 C -0.2142(3) 0.5640(2) 0.3179(2) 0.0298(9) Uani 1 1 d . . . . .
H53 H -0.268695 0.571455 0.329244 0.036 Uiso 1 1 calc R U . . .
C54 C -0.1617(3) 0.5157(2) 0.3304(2) 0.0323(10) Uani 1 1 d . . . . .
H54 H -0.171530 0.483424 0.351902 0.039 Uiso 1 1 calc R U . . .
C55 C -0.0905(3) 0.5244(2) 0.3046(2) 0.0291(9) Uani 1 1 d . . . . .
H55 H -0.042716 0.497449 0.305357 0.035 Uiso 1 1 calc R U . . .
C57 C 0.3143(4) 1.0146(2) 0.2960(2) 0.0330(10) Uani 1 1 d . . . . .
C58 C 0.2599(4) 1.0547(2) 0.2632(2) 0.0348(10) Uani 1 1 d . . . . .
C59 C 0.3778(4) 1.0442(2) 0.3659(2) 0.0330(10) Uani 1 1 d . . . . .
C60 C 0.1879(4) 1.0196(3) 0.1891(2) 0.0471(13) Uani 1 1 d . . . . .
H60A H 0.159419 1.055404 0.173597 0.071 Uiso 1 1 calc R U . . .
H60B H 0.137981 0.984523 0.187415 0.071 Uiso 1 1 calc R U . . .
H60C H 0.219851 0.996357 0.158404 0.071 Uiso 1 1 calc R U . . .
C61 C 0.4335(5) 0.9986(3) 0.3987(3) 0.0510(14) Uani 1 1 d . . . . .
H61A H 0.389830 0.955674 0.390590 0.077 Uiso 1 1 calc R U . . .
H61B H 0.466016 1.024764 0.449023 0.077 Uiso 1 1 calc R U . . .
H61C H 0.480681 0.985646 0.377918 0.077 Uiso 1 1 calc R U . . .
C62 C 0.1382(4) 1.0970(3) 0.3716(3) 0.0514(14) Uani 1 1 d . . . . .
H62 H 0.136850 1.063612 0.329249 0.062 Uiso 1 1 calc R U . . .
C63 C 0.0738(5) 1.0890(4) 0.4029(3) 0.0667(19) Uani 1 1 d . . . . .
H63 H 0.021801 1.050380 0.386942 0.080 Uiso 1 1 calc R U . . .
C64 C 0.1010(4) 1.1485(3) 0.4616(3) 0.0492(13) Uani 1 1 d . . . . .
H64 H 0.070980 1.159054 0.494541 0.059 Uiso 1 1 calc R U . . .
C65 C 0.3853(3) 1.2592(2) 0.6231(2) 0.0320(9) Uani 1 1 d . . . . .
H65 H 0.361949 1.274458 0.659562 0.038 Uiso 1 1 calc R U . . .
C66 C 0.4715(3) 1.2414(3) 0.6301(2) 0.0368(10) Uani 1 1 d . . . . .
H66 H 0.519461 1.242310 0.671250 0.044 Uiso 1 1 calc R U . . .
C67 C 0.4731(3) 1.2217(2) 0.5633(2) 0.0297(9) Uani 1 1 d . . . . .
H67 H 0.524048 1.205529 0.551170 0.036 Uiso 1 1 calc R U . . .
C68 C 0.2136(4) 1.3785(3) 0.5067(2) 0.0405(12) Uani 1 1 d . . . . .
H68 H 0.187313 1.395305 0.541332 0.049 Uiso 1 1 calc R U . . .
C69 C 0.2306(5) 1.4135(3) 0.4666(3) 0.0502(14) Uani 1 1 d . . . . .
H69 H 0.218834 1.458392 0.467109 0.060 Uiso 1 1 calc R U . . .
C70 C 0.2690(4) 1.3683(3) 0.4246(3) 0.0424(12) Uani 1 1 d . . . . .
H70 H 0.288555 1.378139 0.390648 0.051 Uiso 1 1 calc R U . . .
C72 C 0.5084(3) 1.3684(2) 0.5195(2) 0.0319(9) Uani 1 1 d . . . . .
H72 H 0.497015 1.360306 0.557114 0.038 Uiso 1 1 calc R U . . .
C73 C 0.5586(4) 1.4311(2) 0.5247(2) 0.0360(10) Uani 1 1 d . . . . .
H73 H 0.586871 1.473096 0.564929 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5588(4) 1.4196(2) 0.4598(2) 0.0350(10) Uani 1 1 d . . . . .
H74 H 0.588230 1.452743 0.446406 0.042 Uiso 1 1 calc R U . . .
C75 C 0.5831(4) 1.2217(3) 0.2996(2) 0.0363(10) Uani 1 1 d . . . . .
H75 H 0.619008 1.247907 0.283419 0.044 Uiso 1 1 calc R U . . .
C76 C 0.5877(4) 1.1550(3) 0.2983(3) 0.0400(11) Uani 1 1 d . . . . .
H76 H 0.626402 1.125687 0.281553 0.048 Uiso 1 1 calc R U . . .
C77 C 0.5230(4) 1.1398(2) 0.3270(2) 0.0363(10) Uani 1 1 d . . . . .
H77 H 0.510150 1.096522 0.333141 0.044 Uiso 1 1 calc R U . . .
C78 C 0.2465(4) 1.2920(3) 0.2148(2) 0.0418(12) Uani 1 1 d . . . . .
H78 H 0.198804 1.295711 0.175991 0.050 Uiso 1 1 calc R U . . .
C79 C 0.3415(4) 1.3209(2) 0.2412(2) 0.0373(11) Uani 1 1 d . . . . .
H79 H 0.372739 1.348944 0.223875 0.045 Uiso 1 1 calc R U . . .
C80 C 0.2341(4) 1.2560(2) 0.2564(2) 0.0336(10) Uani 1 1 d . . . . .
H80 H 0.174612 1.230500 0.250601 0.040 Uiso 1 1 calc R U . . .
C82 C 0.3570(4) 0.6137(3) 0.1981(3) 0.0451(12) Uani 1 1 d D . . . .
H82 H 0.318123 0.634950 0.169801 0.054 Uiso 1 1 calc R U . . .
C83 C 0.3227(4) 0.5861(3) 0.2382(3) 0.0462(13) Uani 1 1 d D . . . .
H83 H 0.260263 0.588334 0.237492 0.055 Uiso 1 1 calc R U . . .
C84 C 0.3787(3) 0.5557(2) 0.2788(3) 0.0361(10) Uani 1 1 d D . . . .
H84 H 0.354787 0.537142 0.306473 0.043 Uiso 1 1 calc R U . . .
C85 C 0.4705(3) 0.5512(2) 0.2805(2) 0.0277(9) Uani 1 1 d D . . . .
C86 C 0.5038(3) 0.5796(2) 0.2401(2) 0.0283(9) Uani 1 1 d D . . . .
H86 H 0.566267 0.577681 0.240650 0.034 Uiso 1 1 calc R U . . .
C87 C 0.4473(4) 0.6102(3) 0.1993(2) 0.0378(10) Uani 1 1 d D . . . .
H87 H 0.470780 0.629149 0.171693 0.045 Uiso 1 1 calc R U . . .
C88 C 0.5327(4) 0.5173(3) 0.3250(3) 0.0414(11) Uani 1 1 d D . . . .
H88A H 0.493552 0.489058 0.339284 0.062 Uiso 1 1 calc R U . . .
H88B H 0.581224 0.554081 0.366421 0.062 Uiso 1 1 calc R U . . .
H88C H 0.563908 0.486777 0.298043 0.062 Uiso 1 1 calc R U . . .
C89 C 0.2464(13) 0.9747(8) 0.4742(9) 0.140(4) Uani 0.681(7) 1 d D U P A 1
H89 H 0.234896 0.962493 0.426043 0.168 Uiso 0.681(7) 1 calc R U P A 1
C90 C 0.2826(11) 1.0475(7) 0.5230(7) 0.117(3) Uani 0.681(7) 1 d D U P A 1
H90 H 0.309751 1.083761 0.511914 0.140 Uiso 0.681(7) 1 calc R U P A 1
C91 C 0.2747(12) 1.0596(8) 0.5856(8) 0.138(4) Uani 0.681(7) 1 d D U P A 1
H91 H 0.282574 1.107533 0.613926 0.166 Uiso 0.681(7) 1 calc R U P A 1
C92 C 0.2558(15) 1.0079(8) 0.6134(8) 0.135(4) Uani 0.681(7) 1 d D U P A 1
C93 C 0.2104(15) 0.9411(8) 0.5605(9) 0.147(4) Uani 0.681(7) 1 d D U P A 1
H93 H 0.168367 0.908041 0.565960 0.176 Uiso 0.681(7) 1 calc R U P A 1
C94 C 0.2299(16) 0.9257(9) 0.5001(9) 0.151(4) Uani 0.681(7) 1 d D U P A 1
H94 H 0.231542 0.878386 0.476013 0.181 Uiso 0.681(7) 1 calc R U P A 1
C95 C 0.2330(16) 1.0250(10) 0.6790(9) 0.149(6) Uani 0.681(7) 1 d D U P A 1
H95A H 0.198867 1.063500 0.682790 0.223 Uiso 0.681(7) 1 calc R U P A 1
H95B H 0.292351 1.039310 0.719891 0.223 Uiso 0.681(7) 1 calc R U P A 1
H95C H 0.193097 0.983057 0.676431 0.223 Uiso 0.681(7) 1 calc R U P A 1
C130 C 0.225(2) 0.9967(15) 0.5331(14) 0.138(4) Uani 0.319(7) 1 d D U P A 2
H130 H 0.209905 0.993597 0.486328 0.166 Uiso 0.319(7) 1 calc R U P A 2
C131 C 0.160(2) 1.0124(15) 0.5667(14) 0.141(4) Uani 0.319(7) 1 d D U P A 2
H131 H 0.100139 1.020198 0.542768 0.170 Uiso 0.319(7) 1 calc R U P A 2
C132 C 0.184(2) 1.0164(14) 0.6333(14) 0.140(5) Uani 0.319(7) 1 d D U P A 2
H132 H 0.142768 1.032625 0.656762 0.168 Uiso 0.319(7) 1 calc R U P A 2
C133 C 0.268(2) 0.9977(17) 0.6704(12) 0.140(5) Uani 0.319(7) 1 d D U P A 2
C134 C 0.333(2) 0.9942(18) 0.6388(15) 0.145(5) Uani 0.319(7) 1 d D U P A 2
H134 H 0.397676 0.997603 0.665651 0.174 Uiso 0.319(7) 1 calc R U P A 2
C135 C 0.309(2) 0.9861(17) 0.5705(15) 0.144(4) Uani 0.319(7) 1 d D U P A 2
H135 H 0.352499 0.972593 0.548449 0.173 Uiso 0.319(7) 1 calc R U P A 2
C136 C 0.296(2) 1.0118(11) 0.7469(11) 0.083(5) Uani 0.319(7) 1 d D U P A 2
H13E H 0.245753 0.984801 0.754116 0.124 Uiso 0.319(7) 1 calc R U P A 2
H13F H 0.303441 1.062283 0.772390 0.124 Uiso 0.319(7) 1 calc R U P A 2
H13G H 0.355772 0.997469 0.764086 0.124 Uiso 0.319(7) 1 calc R U P A 2
C96 C 0.0441(13) 0.6240(12) 0.5024(10) 0.120(4) Uani 0.479(10) 1 d D U P B 1
H96 H -0.011877 0.594112 0.496716 0.143 Uiso 0.479(10) 1 calc R U P B 1
C97 C 0.1341(14) 0.6097(11) 0.5326(10) 0.125(4) Uani 0.479(10) 1 d D U P B 1
H97 H 0.140647 0.573818 0.551540 0.150 Uiso 0.479(10) 1 calc R U P B 1
C98 C 0.2104(15) 0.6499(11) 0.5332(12) 0.115(4) Uani 0.479(10) 1 d D U P B 1
H98 H 0.270788 0.638069 0.547608 0.138 Uiso 0.479(10) 1 calc R U P B 1
C99 C 0.2032(12) 0.7093(11) 0.5129(11) 0.110(3) Uani 0.479(10) 1 d D U P B 1
C100 C 0.1136(13) 0.7155(14) 0.4760(13) 0.114(4) Uani 0.479(10) 1 d D U P B 1
H100 H 0.105590 0.743280 0.447927 0.137 Uiso 0.479(10) 1 calc R U P B 1
C101 C 0.0363(14) 0.6804(12) 0.4810(13) 0.122(4) Uani 0.479(10) 1 d D U P B 1
H101 H -0.022432 0.695075 0.469821 0.146 Uiso 0.479(10) 1 calc R U P B 1
C102 C 0.2898(11) 0.7426(12) 0.5050(9) 0.101(5) Uani 0.479(10) 1 d D U P B 1
H10D H 0.299532 0.709888 0.464941 0.151 Uiso 0.479(10) 1 calc R U P B 1
H10E H 0.345982 0.752872 0.547370 0.151 Uiso 0.479(10) 1 calc R U P B 1
H10F H 0.280109 0.786479 0.497473 0.151 Uiso 0.479(10) 1 calc R U P B 1
C103 C 0.2039(12) 0.7424(10) 0.4893(9) 0.107(4) Uani 0.521(10) 1 d D U P B 2
H103 H 0.236190 0.783996 0.488564 0.128 Uiso 0.521(10) 1 calc R U P B 2
C104 C 0.1045(13) 0.7248(11) 0.4625(10) 0.111(4) Uani 0.521(10) 1 d D U P B 2
H104 H 0.069559 0.753570 0.441939 0.134 Uiso 0.521(10) 1 calc R U P B 2
C105 C 0.0570(14) 0.6674(10) 0.4655(10) 0.112(4) Uani 0.521(10) 1 d D U P B 2
H105 H -0.010605 0.655697 0.447209 0.135 Uiso 0.521(10) 1 calc R U P B 2
C106 C 0.1102(12) 0.6246(10) 0.4966(10) 0.112(3) Uani 0.521(10) 1 d D U P B 2
C107 C 0.2082(13) 0.6424(12) 0.5209(12) 0.109(3) Uani 0.521(10) 1 d D U P B 2
H107 H 0.244332 0.613994 0.541229 0.131 Uiso 0.521(10) 1 calc R U P B 2
C108 C 0.2546(13) 0.7000(10) 0.5164(10) 0.112(4) Uani 0.521(10) 1 d D U P B 2
H108 H 0.322108 0.710463 0.532231 0.134 Uiso 0.521(10) 1 calc R U P B 2
C109 C 0.0601(16) 0.5622(11) 0.5047(13) 0.135(6) Uani 0.521(10) 1 d D U P B 2
H10A H 0.001717 0.538252 0.463455 0.202 Uiso 0.521(10) 1 calc R U P B 2
H10B H 0.043996 0.578840 0.546287 0.202 Uiso 0.521(10) 1 calc R U P B 2
H10C H 0.102242 0.529175 0.509663 0.202 Uiso 0.521(10) 1 calc R U P B 2
C110 C 0.0044(16) 1.3420(11) 0.3152(10) 0.142(5) Uani 0.557(9) 1 d D U P C 1
H110 H 0.025582 1.391531 0.339992 0.170 Uiso 0.557(9) 1 calc R U P C 1
C111 C -0.0443(15) 1.3130(11) 0.2434(10) 0.140(4) Uani 0.557(9) 1 d D U P C 1
H111 H -0.057887 1.344342 0.219200 0.168 Uiso 0.557(9) 1 calc R U P C 1
C112 C -0.0733(16) 1.2436(11) 0.2064(10) 0.149(4) Uani 0.557(9) 1 d D U P C 1
H112 H -0.102835 1.225950 0.156944 0.179 Uiso 0.557(9) 1 calc R U P C 1
C113 C -0.0584(18) 1.1968(10) 0.2433(10) 0.157(4) Uani 0.557(9) 1 d D U P C 1
C114 C 0.0026(18) 1.2265(11) 0.3117(10) 0.153(5) Uani 0.557(9) 1 d D U P C 1
H114 H 0.033278 1.197252 0.333989 0.184 Uiso 0.557(9) 1 calc R U P C 1
C115 C 0.0199(18) 1.2956(11) 0.3476(10) 0.153(5) Uani 0.557(9) 1 d D U P C 1
H115 H 0.043562 1.312540 0.397087 0.184 Uiso 0.557(9) 1 calc R U P C 1
C116 C -0.072(2) 1.1194(10) 0.2130(13) 0.167(8) Uani 0.557(9) 1 d D U P C 1
H11D H -0.115759 1.101596 0.164270 0.250 Uiso 0.557(9) 1 calc R U P C 1
H11E H -0.009992 1.107244 0.215203 0.250 Uiso 0.557(9) 1 calc R U P C 1
H11F H -0.097550 1.097872 0.239423 0.250 Uiso 0.557(9) 1 calc R U P C 1
C117 C -0.129(2) 1.1351(13) 0.2496(13) 0.166(6) Uani 0.443(9) 1 d D U P C 2
H117 H -0.143505 1.086500 0.242526 0.200 Uiso 0.443(9) 1 calc R U P C 2
C118 C -0.1265(18) 1.1583(13) 0.1953(12) 0.162(5) Uani 0.443(9) 1 d D U P C 2
H118 H -0.148424 1.124333 0.149100 0.194 Uiso 0.443(9) 1 calc R U P C 2
C119 C -0.0953(19) 1.2252(13) 0.2059(11) 0.150(5) Uani 0.443(9) 1 d D U P C 2
H119 H -0.108346 1.240407 0.167658 0.180 Uiso 0.443(9) 1 calc R U P C 2
C120 C -0.0415(19) 1.2748(12) 0.2760(11) 0.148(4) Uani 0.443(9) 1 d D U P C 2
C121 C -0.065(2) 1.2544(13) 0.3246(12) 0.159(5) Uani 0.443(9) 1 d D U P C 2
H121 H -0.049294 1.289450 0.369538 0.191 Uiso 0.443(9) 1 calc R U P C 2
C122 C -0.108(2) 1.1876(14) 0.3125(13) 0.165(5) Uani 0.443(9) 1 d D U P C 2
H122 H -0.123148 1.177745 0.348003 0.199 Uiso 0.443(9) 1 calc R U P C 2
C123 C -0.030(2) 1.3517(12) 0.2851(15) 0.142(7) Uani 0.443(9) 1 d D U P C 2
H12A H 0.026569 1.366735 0.276786 0.213 Uiso 0.443(9) 1 calc R U P C 2
H12B H -0.023183 1.380111 0.332767 0.213 Uiso 0.443(9) 1 calc R U P C 2
H12C H -0.086507 1.358287 0.251842 0.213 Uiso 0.443(9) 1 calc R U P C 2
C142 C 0.0342(14) 1.1338(9) 0.0153(10) 0.098(5) Uani 0.5 1 d D U P D -6
H14A H -0.004576 1.124458 -0.034032 0.118 Uiso 0.5 1 calc R U P D -6
H14B H 0.101917 1.140652 0.020474 0.118 Uiso 0.5 1 calc R U P D -6
C140 C 0.0142(12) 1.0058(8) -0.0191(8) 0.079(4) Uani 0.5 1 d D U P D -6
H14C H 0.078682 1.011249 -0.020714 0.095 Uiso 0.5 1 calc R U P D -6
H14D H -0.031253 1.000106 -0.065733 0.095 Uiso 0.5 1 calc R U P D -6
C139 C -0.0061(19) 0.9398(7) -0.0081(10) 0.073(4) Uani 0.5 1 d D U P D -6
H13A H 0.043078 0.943107 0.036231 0.087 Uiso 0.5 1 calc R U P D -6
H13B H -0.068181 0.935880 -0.002430 0.087 Uiso 0.5 1 calc R U P D -6
C141 C 0.010(2) 1.0717(9) 0.0307(13) 0.090(5) Uani 0.5 1 d D U P D -6
H14E H 0.054880 1.078086 0.077828 0.108 Uiso 0.5 1 calc R U P D -6
H14F H -0.054717 1.068038 0.031462 0.108 Uiso 0.5 1 calc R U P D -6
C138 C -0.0094(12) 0.8746(9) -0.0633(9) 0.081(4) Uani 0.5 1 d D U P D -6
H13C H 0.055110 0.873640 -0.064355 0.097 Uiso 0.5 1 calc R U P D -6
H13D H -0.052185 0.873069 -0.109105 0.097 Uiso 0.5 1 calc R U P D -6
C137 C -0.045(2) 0.8114(15) -0.0497(18) 0.137(10) Uani 0.5 1 d D U P D -6
H13H H -0.033289 0.768900 -0.079701 0.205 Uiso 0.5 1 calc R U P D -6
H13I H -0.113593 0.806082 -0.059798 0.205 Uiso 0.5 1 calc R U P D -6
H13K H -0.011543 0.818287 -0.000678 0.205 Uiso 0.5 1 calc R U P D -6
C143 C 0.0191(13) 1.2017(10) 0.0604(12) 0.070(5) Uani 0.5 1 d D U P D -6
H14G H -0.010874 1.227405 0.031185 0.106 Uiso 0.5 1 calc R U P D -6
H14H H 0.080614 1.230917 0.095458 0.106 Uiso 0.5 1 calc R U P D -6
H14I H -0.022343 1.190828 0.083748 0.106 Uiso 0.5 1 calc R U P D -6
B1 B 0.2371(4) 1.2599(3) 0.5219(2) 0.0279(10) Uani 1 1 d . . . . .
H1B H 0.207531 1.274482 0.557574 0.033 Uiso 1 1 calc R U . . .
B2 B 0.4901(4) 1.3157(3) 0.3395(3) 0.0320(11) Uani 1 1 d . . . . .
H2 H 0.527599 1.345668 0.324311 0.038 Uiso 1 1 calc R U . . .
B3 B 0.7186(4) 0.9483(2) 0.0467(3) 0.0295(10) Uani 1 1 d . . . . .
H3B H 0.767660 0.990336 0.057038 0.035 Uiso 1 1 calc R U . . .
B4 B 0.4848(4) 0.6122(2) -0.1160(2) 0.0269(10) Uani 1 1 d . . . . .
H4 H 0.468982 0.563080 -0.151014 0.032 Uiso 1 1 calc R U . . .
B5 B 0.0547(3) 0.4436(2) 0.1440(2) 0.0253(9) Uani 1 1 d . . . . .
H5B H 0.074520 0.398072 0.127032 0.030 Uiso 1 1 calc R U . . .
B6 B -0.2105(3) 0.6588(2) 0.2630(2) 0.0251(9) Uani 1 1 d . . . . .
H6B H -0.265307 0.670469 0.276950 0.030 Uiso 1 1 calc R U . . .
N1 N 0.5578(2) 0.92676(17) 0.05595(17) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.6369(3) 0.97306(17) 0.06685(18) 0.0275(7) Uani 1 1 d . . . . .
N3 N 0.6099(2) 0.84427(16) -0.06083(17) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.6807(3) 0.90389(17) -0.03114(18) 0.0265(7) Uani 1 1 d . . . . .
N5 N 0.7110(2) 0.84657(17) 0.08940(17) 0.0247(7) Uani 1 1 d . . . . .
N6 N 0.7640(3) 0.90468(18) 0.09004(19) 0.0289(8) Uani 1 1 d . . . . .
N7 N 0.4730(2) 0.67110(17) 0.00116(17) 0.0219(7) Uani 1 1 d . . . . .
N8 N 0.4621(2) 0.61046(16) -0.05309(17) 0.0220(7) Uani 1 1 d . . . . .
N9 N 0.6330(2) 0.71042(16) -0.04189(16) 0.0208(6) Uani 1 1 d . . . . .
N10 N 0.5919(3) 0.64370(16) -0.09132(17) 0.0233(7) Uani 1 1 d . . . . .
N11 N 0.4304(2) 0.72661(16) -0.11234(16) 0.0228(7) Uani 1 1 d . . . . .
N12 N 0.4244(2) 0.65720(16) -0.14889(16) 0.0230(7) Uani 1 1 d . . . . .
N13 N 0.0610(2) 0.55790(16) 0.12134(16) 0.0209(6) Uani 1 1 d . . . . .
N14 N 0.0828(2) 0.49332(17) 0.11032(17) 0.0222(7) Uani 1 1 d . . . . .
N15 N 0.0916(2) 0.54333(18) 0.26011(17) 0.0250(7) Uani 1 1 d . . . . .
N16 N 0.1029(2) 0.47811(17) 0.22430(17) 0.0240(7) Uani 1 1 d . . . . .
N17 N -0.0997(2) 0.48263(17) 0.14091(17) 0.0222(7) Uani 1 1 d . . . . .
N18 N -0.0541(2) 0.42936(17) 0.12413(17) 0.0246(7) Uani 1 1 d . . . . .
N19 N -0.0979(2) 0.57528(17) 0.27868(17) 0.0252(7) Uani 1 1 d . . . . .
N20 N -0.1760(2) 0.59946(17) 0.28682(17) 0.0234(7) Uani 1 1 d . . . . .
N21 N -0.0446(2) 0.72224(17) 0.28904(18) 0.0258(7) Uani 1 1 d . . . . .
N22 N -0.1287(2) 0.72446(17) 0.29844(17) 0.0260(7) Uani 1 1 d . . . . .
N23 N -0.1808(2) 0.61607(16) 0.15057(16) 0.0209(6) Uani 1 1 d . . . . .
N24 N -0.2421(2) 0.63605(16) 0.18352(17) 0.0210(6) Uani 1 1 d . . . . .
N25 N 0.2020(3) 1.1577(2) 0.40882(19) 0.0347(8) Uani 1 1 d . . . . .
N26 N 0.1776(3) 1.1892(2) 0.46466(19) 0.0331(8) Uani 1 1 d . . . . .
N27 N 0.2748(3) 1.30963(19) 0.43813(18) 0.0311(8) Uani 1 1 d . . . . .
N28 N 0.2400(3) 1.31650(19) 0.48961(18) 0.0291(8) Uani 1 1 d . . . . .
N29 N 0.3940(3) 1.22850(17) 0.51851(17) 0.0246(7) Uani 1 1 d . . . . .
N30 N 0.3391(2) 1.25185(17) 0.55693(16) 0.0233(7) Uani 1 1 d . . . . .
N31 N 0.4811(3) 1.19343(18) 0.34496(18) 0.0298(8) Uani 1 1 d . . . . .
N32 N 0.5196(3) 1.24409(18) 0.32744(18) 0.0290(8) Uani 1 1 d . . . . .
N33 N 0.4779(3) 1.32069(18) 0.45430(18) 0.0283(8) Uani 1 1 d . . . . .
N34 N 0.5100(3) 1.35301(18) 0.41742(18) 0.0288(8) Uani 1 1 d . . . . .
N35 N 0.3166(3) 1.26216(18) 0.30551(18) 0.0298(8) Uani 1 1 d . . . . .
N37 N 0.3835(3) 1.30264(18) 0.29621(18) 0.0312(8) Uani 1 1 d . . . . .
O1 O 0.3957(2) 0.80886(15) 0.00901(14) 0.0264(6) Uani 1 1 d . . . . .
O2 O 0.5457(2) 0.80607(15) 0.11743(14) 0.0261(6) Uani 1 1 d . . . . .
O3 O -0.0025(2) 0.68930(14) 0.15652(15) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.1291(2) 0.68541(14) 0.27386(15) 0.0278(6) Uani 1 1 d . . . . .
O5 O 0.3950(2) 1.10843(14) 0.40507(14) 0.0317(7) Uani 1 1 d . . . . .
O6 O 0.2634(2) 1.11991(14) 0.29158(15) 0.0336(7) Uani 1 1 d . . . . .
Dy1 Dy 0.54186(2) 0.79420(2) 0.00950(2) 0.01718(6) Uani 1 1 d . . . . .
Dy2 Dy -0.01446(2) 0.61126(2) 0.20860(2) 0.01825(6) Uani 1 1 d . . . . .
Dy3 Dy 0.35065(2) 1.20836(2) 0.39468(2) 0.02337(7) 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
C1 C2 1.391(6) . ?
C1 C6 1.393(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(6) . ?
C2 C57 1.497(5) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(6) . ?
C4 C32 1.497(6) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(5) . ?
C7 C10 1.404(6) . ?
C7 C8 1.412(7) . ?
C8 O2 1.270(5) . ?
C8 C9 1.504(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O1 1.269(5) . ?
C10 C11 1.510(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N1 1.346(5) . ?
C12 C13 1.394(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(7) . ?
C13 H13 0.9500 . ?
C14 N2 1.359(5) . ?
C14 H14 0.9500 . ?
C16 N4 1.349(5) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(6) . ?
C17 H17 0.9500 . ?
C18 N3 1.328(5) . ?
C18 H18 0.9500 . ?
C19 N6 1.346(6) . ?
C19 C20 1.365(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(7) . ?
C20 H20 0.9500 . ?
C21 N5 1.323(6) . ?
C21 H21 0.9500 . ?
C22 N7 1.340(5) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.358(6) . ?
C23 H23 0.9500 . ?
C24 N8 1.342(5) . ?
C24 H24 0.9500 . ?
C25 N12 1.340(5) . ?
C25 C26 1.368(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C27 N11 1.330(5) . ?
C27 H27 0.9500 . ?
C28 N10 1.346(5) . ?
C28 C29 1.371(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 N9 1.337(5) . ?
C30 H30 0.9500 . ?
C32 C33 1.397(7) . ?
C32 C35 1.406(7) . ?
C33 O4 1.279(5) . ?
C33 C34 1.509(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O3 1.270(5) . ?
C35 C36 1.509(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N13 1.334(5) . ?
C37 C38 1.395(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.363(6) . ?
C38 H38 0.9500 . ?
C39 N14 1.347(5) . ?
C39 H39 0.9500 . ?
C40 N15 1.331(6) . ?
C40 C41 1.392(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(7) . ?
C41 H41 0.9500 . ?
C42 N16 1.340(5) . ?
C42 H42 0.9500 . ?
C43 N18 1.354(5) . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(6) . ?
C44 H44 0.9500 . ?
C45 N17 1.332(5) . ?
C45 H45 0.9500 . ?
C47 N23 1.329(5) . ?
C47 C48 1.374(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(6) . ?
C48 H48 0.9500 . ?
C49 N24 1.334(5) . ?
C49 H49 0.9500 . ?
C50 N22 1.344(5) . ?
C50 C51 1.367(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(6) . ?
C51 H51 0.9500 . ?
C52 N21 1.332(5) . ?
C52 H52 0.9500 . ?
C53 N20 1.347(5) . ?
C53 C54 1.367(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(6) . ?
C54 H54 0.9500 . ?
C55 N19 1.332(5) . ?
C55 H55 0.9500 . ?
C57 C59 1.406(7) . ?
C57 C58 1.409(7) . ?
C58 O6 1.269(5) . ?
C58 C60 1.515(7) . ?
C59 O5 1.267(5) . ?
C59 C61 1.510(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N25 1.331(6) . ?
C62 C63 1.389(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.365(8) . ?
C63 H63 0.9500 . ?
C64 N26 1.340(7) . ?
C64 H64 0.9500 . ?
C65 N30 1.336(5) . ?
C65 C66 1.365(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.392(6) . ?
C66 H66 0.9500 . ?
C67 N29 1.333(6) . ?
C67 H67 0.9500 . ?
C68 N28 1.341(6) . ?
C68 C69 1.365(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(6) . ?
C69 H69 0.9500 . ?
C70 N27 1.330(6) . ?
C70 H70 0.9500 . ?
C72 N33 1.341(5) . ?
C72 C73 1.384(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.361(7) . ?
C73 H73 0.9500 . ?
C74 N34 1.352(6) . ?
C74 H74 0.9500 . ?
C75 N32 1.339(6) . ?
C75 C76 1.367(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.387(7) . ?
C76 H76 0.9500 . ?
C77 N31 1.335(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.362(8) . ?
C78 C80 1.385(7) . ?
C78 H78 0.9500 . ?
C79 N37 1.350(6) . ?
C79 H79 0.9500 . ?
C80 N35 1.323(6) . ?
C80 H80 0.9500 . ?
C82 C87 1.374(7) . ?
C82 C83 1.384(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.364(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.396(6) . ?
C84 H84 0.9500 . ?
C85 C86 1.392(6) . ?
C85 C88 1.508(6) . ?
C86 C87 1.373(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C94 1.341(15) . ?
C89 C90 1.455(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.354(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.429(15) . ?
C91 H91 0.9500 . ?
C92 C93 1.408(15) . ?
C92 C95 1.521(15) . ?
C93 C94 1.390(15) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C130 C135 1.358(17) . ?
C130 C131 1.405(17) . ?
C130 H130 0.9500 . ?
C131 C132 1.351(17) . ?
C131 H131 0.9500 . ?
C132 C133 1.431(17) . ?
C132 H132 0.9500 . ?
C133 C134 1.375(17) . ?
C133 C136 1.504(16) . ?
C134 C135 1.363(17) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C96 C101 1.379(16) . ?
C96 C97 1.416(16) . ?
C96 H96 0.9500 . ?
C97 C98 1.354(16) . ?
C97 H97 0.9500 . ?
C98 C99 1.423(16) . ?
C98 H98 0.9500 . ?
C99 C100 1.381(16) . ?
C99 C102 1.511(15) . ?
C100 C101 1.373(16) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C108 1.362(16) . ?
C103 C104 1.397(15) . ?
C103 H103 0.9500 . ?
C104 C105 1.354(16) . ?
C104 H104 0.9500 . ?
C105 C106 1.427(15) . ?
C105 H105 0.9500 . ?
C106 C107 1.378(15) . ?
C106 C109 1.515(15) . ?
C107 C108 1.365(16) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 C115 1.350(16) . ?
C110 C111 1.389(16) . ?
C110 H110 0.9500 . ?
C111 C112 1.339(16) . ?
C111 H111 0.9500 . ?
C112 C113 1.426(16) . ?
C112 H112 0.9500 . ?
C113 C114 1.371(15) . ?
C113 C116 1.476(16) . ?
C114 C115 1.332(16) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C117 C122 1.363(16) . ?
C117 C118 1.418(17) . ?
C117 H117 0.9500 . ?
C118 C119 1.329(17) . ?
C118 H118 0.9500 . ?
C119 C120 1.443(16) . ?
C119 H119 0.9500 . ?
C120 C121 1.385(16) . ?
C120 C123 1.510(17) . ?
C121 C122 1.367(16) . ?
C121 H121 0.9500 . ?
C122 H122 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C142 C141 1.461(19) . ?
C142 C143 1.512(17) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C140 C141 1.457(18) . ?
C140 C139 1.470(17) . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C139 C138 1.468(18) . ?
C139 H13A 0.9900 . ?
C139 H13B 0.9900 . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C138 C137 1.509(19) . ?
C138 H13C 0.9900 . ?
C138 H13D 0.9900 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C137 H13K 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
B1 N26 1.532(6) . ?
B1 N28 1.540(6) . ?
B1 N30 1.542(6) . ?
B1 H1B 1.0000 . ?
B2 N37 1.536(7) . ?
B2 N34 1.536(6) . ?
B2 N32 1.540(6) . ?
B2 H2 1.0000 . ?
B3 N2 1.523(6) . ?
B3 N4 1.526(6) . ?
B3 N6 1.548(6) . ?
B3 H3B 1.0000 . ?
B4 N8 1.529(6) . ?
B4 N12 1.536(6) . ?
B4 N10 1.541(6) . ?
B4 H4 1.0000 . ?
B5 N14 1.536(6) . ?
B5 N18 1.541(6) . ?
B5 N16 1.547(6) . ?
B5 H5B 1.0000 . ?
B6 N24 1.535(6) . ?
B6 N22 1.537(6) . ?
B6 N20 1.537(6) . ?
B6 H6B 1.0000 . ?
N1 N2 1.364(5) . ?
N1 Dy1 2.534(3) . ?
N3 N4 1.368(5) . ?
N3 Dy1 2.513(3) . ?
N5 N6 1.369(5) . ?
N5 Dy1 2.490(3) . ?
N7 N8 1.367(4) . ?
N7 Dy1 2.566(3) . ?
N9 N10 1.374(4) . ?
N9 Dy1 2.516(3) . ?
N11 N12 1.368(4) . ?
N11 Dy1 2.482(3) . ?
N13 N14 1.358(4) . ?
N13 Dy2 2.540(3) . ?
N15 N16 1.373(5) . ?
N15 Dy2 2.457(3) . ?
N17 N18 1.361(4) . ?
N17 Dy2 2.540(3) . ?
N19 N20 1.369(5) . ?
N19 Dy2 2.509(3) . ?
N21 N22 1.361(5) . ?
N21 Dy2 2.573(3) . ?
N23 N24 1.366(4) . ?
N23 Dy2 2.462(3) . ?
N25 N26 1.368(5) . ?
N25 Dy3 2.550(4) . ?
N27 N28 1.363(5) . ?
N27 Dy3 2.534(4) . ?
N29 N30 1.378(4) . ?
N29 Dy3 2.447(3) . ?
N31 N32 1.361(5) . ?
N31 Dy3 2.549(4) . ?
N33 N34 1.364(5) . ?
N33 Dy3 2.524(4) . ?
N35 N37 1.361(5) . ?
N35 Dy3 2.468(4) . ?
O1 Dy1 2.266(3) . ?
O2 Dy1 2.269(3) . ?
O3 Dy2 2.263(3) . ?
O4 Dy2 2.258(3) . ?
O5 Dy3 2.268(3) . ?
O6 Dy3 2.264(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.5(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C57 120.8(4) . . ?
C1 C2 C57 120.6(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C32 121.4(4) . . ?
C5 C4 C32 121.0(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C7 121.5(4) . . ?
C1 C6 C7 120.0(4) . . ?
C10 C7 C8 122.3(4) . . ?
C10 C7 C6 118.9(4) . . ?
C8 C7 C6 118.8(4) . . ?
O2 C8 C7 124.5(4) . . ?
O2 C8 C9 115.2(4) . . ?
C7 C8 C9 120.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C7 124.7(4) . . ?
O1 C10 C11 114.9(4) . . ?
C7 C10 C11 120.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 110.9(4) . . ?
N1 C12 H12 124.6 . . ?
C13 C12 H12 124.6 . . ?
C14 C13 C12 104.9(4) . . ?
C14 C13 H13 127.6 . . ?
C12 C13 H13 127.6 . . ?
N2 C14 C13 108.9(4) . . ?
N2 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
N4 C16 C17 109.2(4) . . ?
N4 C16 H16 125.4 . . ?
C17 C16 H16 125.4 . . ?
C16 C17 C18 103.6(4) . . ?
C16 C17 H17 128.2 . . ?
C18 C17 H17 128.2 . . ?
N3 C18 C17 111.8(4) . . ?
N3 C18 H18 124.1 . . ?
C17 C18 H18 124.1 . . ?
N6 C19 C20 108.8(4) . . ?
N6 C19 H19 125.6 . . ?
C20 C19 H19 125.6 . . ?
C19 C20 C21 104.9(4) . . ?
C19 C20 H20 127.5 . . ?
C21 C20 H20 127.5 . . ?
N5 C21 C20 111.1(4) . . ?
N5 C21 H21 124.5 . . ?
C20 C21 H21 124.5 . . ?
N7 C22 C23 111.1(4) . . ?
N7 C22 H22 124.4 . . ?
C23 C22 H22 124.4 . . ?
C24 C23 C22 104.5(4) . . ?
C24 C23 H23 127.7 . . ?
C22 C23 H23 127.7 . . ?
N8 C24 C23 109.3(3) . . ?
N8 C24 H24 125.4 . . ?
C23 C24 H24 125.4 . . ?
N12 C25 C26 109.3(4) . . ?
N12 C25 H25 125.4 . . ?
C26 C25 H25 125.4 . . ?
C25 C26 C27 104.2(4) . . ?
C25 C26 H26 127.9 . . ?
C27 C26 H26 127.9 . . ?
N11 C27 C26 111.0(4) . . ?
N11 C27 H27 124.5 . . ?
C26 C27 H27 124.5 . . ?
N10 C28 C29 108.4(4) . . ?
N10 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
C28 C29 C30 105.2(4) . . ?
C28 C29 H29 127.4 . . ?
C30 C29 H29 127.4 . . ?
N9 C30 C29 111.1(4) . . ?
N9 C30 H30 124.5 . . ?
C29 C30 H30 124.5 . . ?
C33 C32 C35 122.9(4) . . ?
C33 C32 C4 118.4(4) . . ?
C35 C32 C4 118.7(4) . . ?
O4 C33 C32 124.3(4) . . ?
O4 C33 C34 114.4(4) . . ?
C32 C33 C34 121.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C32 124.5(4) . . ?
O3 C35 C36 115.4(4) . . ?
C32 C35 C36 120.1(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N13 C37 C38 111.0(4) . . ?
N13 C37 H37 124.5 . . ?
C38 C37 H37 124.5 . . ?
C39 C38 C37 104.1(3) . . ?
C39 C38 H38 127.9 . . ?
C37 C38 H38 127.9 . . ?
N14 C39 C38 109.4(3) . . ?
N14 C39 H39 125.3 . . ?
C38 C39 H39 125.3 . . ?
N15 C40 C41 110.9(4) . . ?
N15 C40 H40 124.6 . . ?
C41 C40 H40 124.6 . . ?
C42 C41 C40 104.6(4) . . ?
C42 C41 H41 127.7 . . ?
C40 C41 H41 127.7 . . ?
N16 C42 C41 109.0(4) . . ?
N16 C42 H42 125.5 . . ?
C41 C42 H42 125.5 . . ?
N18 C43 C44 108.7(4) . . ?
N18 C43 H43 125.6 . . ?
C44 C43 H43 125.6 . . ?
C43 C44 C45 104.0(4) . . ?
C43 C44 H44 128.0 . . ?
C45 C44 H44 128.0 . . ?
N17 C45 C44 111.3(4) . . ?
N17 C45 H45 124.4 . . ?
C44 C45 H45 124.4 . . ?
N23 C47 C48 111.9(4) . . ?
N23 C47 H47 124.0 . . ?
C48 C47 H47 124.0 . . ?
C47 C48 C49 104.0(4) . . ?
C47 C48 H48 128.0 . . ?
C49 C48 H48 128.0 . . ?
N24 C49 C48 109.1(4) . . ?
N24 C49 H49 125.4 . . ?
C48 C49 H49 125.4 . . ?
N22 C50 C51 108.9(4) . . ?
N22 C50 H50 125.6 . . ?
C51 C50 H50 125.6 . . ?
C50 C51 C52 104.4(4) . . ?
C50 C51 H51 127.8 . . ?
C52 C51 H51 127.8 . . ?
N21 C52 C51 110.7(4) . . ?
N21 C52 H52 124.7 . . ?
C51 C52 H52 124.7 . . ?
N20 C53 C54 108.9(4) . . ?
N20 C53 H53 125.6 . . ?
C54 C53 H53 125.6 . . ?
C53 C54 C55 104.4(4) . . ?
C53 C54 H54 127.8 . . ?
C55 C54 H54 127.8 . . ?
N19 C55 C54 111.4(4) . . ?
N19 C55 H55 124.3 . . ?
C54 C55 H55 124.3 . . ?
C59 C57 C58 122.1(4) . . ?
C59 C57 C2 120.1(4) . . ?
C58 C57 C2 117.8(4) . . ?
O6 C58 C57 125.1(4) . . ?
O6 C58 C60 114.7(4) . . ?
C57 C58 C60 120.2(4) . . ?
O5 C59 C57 124.9(4) . . ?
O5 C59 C61 115.3(4) . . ?
C57 C59 C61 119.8(4) . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N25 C62 C63 110.8(5) . . ?
N25 C62 H62 124.6 . . ?
C63 C62 H62 124.6 . . ?
C64 C63 C62 105.3(5) . . ?
C64 C63 H63 127.3 . . ?
C62 C63 H63 127.3 . . ?
N26 C64 C63 108.0(5) . . ?
N26 C64 H64 126.0 . . ?
C63 C64 H64 126.0 . . ?
N30 C65 C66 109.4(4) . . ?
N30 C65 H65 125.3 . . ?
C66 C65 H65 125.3 . . ?
C65 C66 C67 104.4(4) . . ?
C65 C66 H66 127.8 . . ?
C67 C66 H66 127.8 . . ?
N29 C67 C66 111.2(4) . . ?
N29 C67 H67 124.4 . . ?
C66 C67 H67 124.4 . . ?
N28 C68 C69 109.1(4) . . ?
N28 C68 H68 125.4 . . ?
C69 C68 H68 125.4 . . ?
C68 C69 C70 104.2(4) . . ?
C68 C69 H69 127.9 . . ?
C70 C69 H69 127.9 . . ?
N27 C70 C69 111.2(4) . . ?
N27 C70 H70 124.4 . . ?
C69 C70 H70 124.4 . . ?
N33 C72 C73 110.8(4) . . ?
N33 C72 H72 124.6 . . ?
C73 C72 H72 124.6 . . ?
C74 C73 C72 105.3(4) . . ?
C74 C73 H73 127.4 . . ?
C72 C73 H73 127.4 . . ?
N34 C74 C73 108.6(4) . . ?
N34 C74 H74 125.7 . . ?
C73 C74 H74 125.7 . . ?
N32 C75 C76 108.8(4) . . ?
N32 C75 H75 125.6 . . ?
C76 C75 H75 125.6 . . ?
C75 C76 C77 104.2(4) . . ?
C75 C76 H76 127.9 . . ?
C77 C76 H76 127.9 . . ?
N31 C77 C76 111.7(4) . . ?
N31 C77 H77 124.2 . . ?
C76 C77 H77 124.2 . . ?
C79 C78 C80 105.5(4) . . ?
C79 C78 H78 127.2 . . ?
C80 C78 H78 127.2 . . ?
N37 C79 C78 108.0(4) . . ?
N37 C79 H79 126.0 . . ?
C78 C79 H79 126.0 . . ?
N35 C80 C78 110.5(5) . . ?
N35 C80 H80 124.7 . . ?
C78 C80 H80 124.7 . . ?
C87 C82 C83 119.8(5) . . ?
C87 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C84 C83 C82 119.9(5) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 C85 121.2(4) . . ?
C83 C84 H84 119.4 . . ?
C85 C84 H84 119.4 . . ?
C86 C85 C84 118.0(4) . . ?
C86 C85 C88 120.4(4) . . ?
C84 C85 C88 121.7(4) . . ?
C87 C86 C85 120.7(4) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C86 C87 C82 120.4(4) . . ?
C86 C87 H87 119.8 . . ?
C82 C87 H87 119.8 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C94 C89 C90 117.2(14) . . ?
C94 C89 H89 121.4 . . ?
C90 C89 H89 121.4 . . ?
C91 C90 C89 114.7(12) . . ?
C91 C90 H90 122.6 . . ?
C89 C90 H90 122.6 . . ?
C90 C91 C92 126.8(13) . . ?
C90 C91 H91 116.6 . . ?
C92 C91 H91 116.6 . . ?
C93 C92 C91 111.8(13) . . ?
C93 C92 C95 116.8(14) . . ?
C91 C92 C95 123.2(13) . . ?
C94 C93 C92 117.1(14) . . ?
C94 C93 H93 121.5 . . ?
C92 C93 H93 121.5 . . ?
C89 C94 C93 122.8(15) . . ?
C89 C94 H94 118.6 . . ?
C93 C94 H94 118.6 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C135 C130 C131 116.8(19) . . ?
C135 C130 H130 121.6 . . ?
C131 C130 H130 121.6 . . ?
C132 C131 C130 120(2) . . ?
C132 C131 H131 120.2 . . ?
C130 C131 H131 120.2 . . ?
C131 C132 C133 123.7(19) . . ?
C131 C132 H132 118.2 . . ?
C133 C132 H132 118.1 . . ?
C134 C133 C132 111.9(17) . . ?
C134 C133 C136 123(2) . . ?
C132 C133 C136 120.5(19) . . ?
C135 C134 C133 123(2) . . ?
C135 C134 H134 118.6 . . ?
C133 C134 H134 118.6 . . ?
C130 C135 C134 122(2) . . ?
C130 C135 H135 118.9 . . ?
C134 C135 H135 118.9 . . ?
C133 C136 H13E 109.5 . . ?
C133 C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C133 C136 H13G 109.5 . . ?
H13E C136 H13G 109.5 . . ?
H13F C136 H13G 109.5 . . ?
C101 C96 C97 121.2(17) . . ?
C101 C96 H96 119.4 . . ?
C97 C96 H96 119.4 . . ?
C98 C97 C96 116.6(17) . . ?
C98 C97 H97 121.7 . . ?
C96 C97 H97 121.7 . . ?
C97 C98 C99 122.2(17) . . ?
C97 C98 H98 118.9 . . ?
C99 C98 H98 118.9 . . ?
C100 C99 C98 117.9(15) . . ?
C100 C99 C102 120.3(15) . . ?
C98 C99 C102 116.7(16) . . ?
C101 C100 C99 118.4(16) . . ?
C101 C100 H100 120.8 . . ?
C99 C100 H100 120.8 . . ?
C100 C101 C96 119.9(18) . . ?
C100 C101 H101 120.0 . . ?
C96 C101 H101 120.0 . . ?
C99 C102 H10D 109.5 . . ?
C99 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C99 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C108 C103 C104 119.9(16) . . ?
C108 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 121.0(16) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C104 C105 C106 119.0(15) . . ?
C104 C105 H105 120.5 . . ?
C106 C105 H105 120.5 . . ?
C107 C106 C105 118.5(14) . . ?
C107 C106 C109 120.8(15) . . ?
C105 C106 C109 120.7(15) . . ?
C108 C107 C106 121.5(16) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C103 C108 C107 120.0(17) . . ?
C103 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C106 C109 H10A 109.5 . . ?
C106 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
C106 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C115 C110 C111 116.0(16) . . ?
C115 C110 H110 122.0 . . ?
C111 C110 H110 122.0 . . ?
C112 C111 C110 123.8(17) . . ?
C112 C111 H111 118.1 . . ?
C110 C111 H111 118.1 . . ?
C111 C112 C113 118.0(16) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 H112 121.0 . . ?
C114 C113 C112 115.7(15) . . ?
C114 C113 C116 113.7(16) . . ?
C112 C113 C116 126.9(18) . . ?
C115 C114 C113 121.3(17) . . ?
C115 C114 H114 119.3 . . ?
C113 C114 H114 119.3 . . ?
C114 C115 C110 121.5(17) . . ?
C114 C115 H115 119.3 . . ?
C110 C115 H115 119.3 . . ?
C113 C116 H11D 109.5 . . ?
C113 C116 H11E 109.5 . . ?
H11D C116 H11E 109.5 . . ?
C113 C116 H11F 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C122 C117 C118 115.0(18) . . ?
C122 C117 H117 122.5 . . ?
C118 C117 H117 122.5 . . ?
C119 C118 C117 123.2(18) . . ?
C119 C118 H118 118.4 . . ?
C117 C118 H118 118.4 . . ?
C118 C119 C120 119.6(17) . . ?
C118 C119 H119 120.2 . . ?
C120 C119 H119 120.2 . . ?
C121 C120 C119 111.4(16) . . ?
C121 C120 C123 118(2) . . ?
C119 C120 C123 115.5(18) . . ?
C122 C121 C120 124.6(18) . . ?
C122 C121 H121 117.7 . . ?
C120 C121 H121 117.7 . . ?
C117 C122 C121 119.9(19) . . ?
C117 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C120 C123 H12A 109.5 . . ?
C120 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C120 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C141 C142 C143 115(2) . . ?
C141 C142 H14A 108.4 . . ?
C143 C142 H14A 108.4 . . ?
C141 C142 H14B 108.4 . . ?
C143 C142 H14B 108.4 . . ?
H14A C142 H14B 107.5 . . ?
C141 C140 C139 118.9(19) . . ?
C141 C140 H14C 107.6 . . ?
C139 C140 H14C 107.6 . . ?
C141 C140 H14D 107.6 . . ?
C139 C140 H14D 107.6 . . ?
H14C C140 H14D 107.0 . . ?
C138 C139 C140 116.2(18) . . ?
C138 C139 H13A 108.2 . . ?
C140 C139 H13A 108.2 . . ?
C138 C139 H13B 108.2 . . ?
C140 C139 H13B 108.2 . . ?
H13A C139 H13B 107.4 . . ?
C140 C141 C142 114(2) . . ?
C140 C141 H14E 108.8 . . ?
C142 C141 H14E 108.8 . . ?
C140 C141 H14F 108.8 . . ?
C142 C141 H14F 108.8 . . ?
H14E C141 H14F 107.7 . . ?
C139 C138 C137 110(2) . . ?
C139 C138 H13C 109.7 . . ?
C137 C138 H13C 109.7 . . ?
C139 C138 H13D 109.7 . . ?
C137 C138 H13D 109.7 . . ?
H13C C138 H13D 108.2 . . ?
C138 C137 H13H 109.5 . . ?
C138 C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C138 C137 H13K 109.5 . . ?
H13H C137 H13K 109.5 . . ?
H13I C137 H13K 109.5 . . ?
C142 C143 H14G 109.5 . . ?
C142 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
C142 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
N26 B1 N28 109.5(3) . . ?
N26 B1 N30 109.5(3) . . ?
N28 B1 N30 109.8(4) . . ?
N26 B1 H1B 109.4 . . ?
N28 B1 H1B 109.4 . . ?
N30 B1 H1B 109.4 . . ?
N37 B2 N34 110.3(4) . . ?
N37 B2 N32 108.7(4) . . ?
N34 B2 N32 109.4(4) . . ?
N37 B2 H2 109.5 . . ?
N34 B2 H2 109.5 . . ?
N32 B2 H2 109.5 . . ?
N2 B3 N4 109.3(4) . . ?
N2 B3 N6 109.2(4) . . ?
N4 B3 N6 110.7(3) . . ?
N2 B3 H3B 109.2 . . ?
N4 B3 H3B 109.2 . . ?
N6 B3 H3B 109.2 . . ?
N8 B4 N12 108.9(3) . . ?
N8 B4 N10 108.8(3) . . ?
N12 B4 N10 110.9(3) . . ?
N8 B4 H4 109.4 . . ?
N12 B4 H4 109.4 . . ?
N10 B4 H4 109.4 . . ?
N14 B5 N18 109.2(3) . . ?
N14 B5 N16 110.2(3) . . ?
N18 B5 N16 108.3(3) . . ?
N14 B5 H5B 109.7 . . ?
N18 B5 H5B 109.7 . . ?
N16 B5 H5B 109.7 . . ?
N24 B6 N22 109.2(3) . . ?
N24 B6 N20 110.9(3) . . ?
N22 B6 N20 109.0(3) . . ?
N24 B6 H6B 109.2 . . ?
N22 B6 H6B 109.2 . . ?
N20 B6 H6B 109.2 . . ?
C12 N1 N2 105.8(3) . . ?
C12 N1 Dy1 131.5(3) . . ?
N2 N1 Dy1 122.6(2) . . ?
C14 N2 N1 109.6(4) . . ?
C14 N2 B3 128.4(4) . . ?
N1 N2 B3 122.0(3) . . ?
C18 N3 N4 105.9(3) . . ?
C18 N3 Dy1 131.1(3) . . ?
N4 N3 Dy1 122.7(2) . . ?
C16 N4 N3 109.4(3) . . ?
C16 N4 B3 128.4(4) . . ?
N3 N4 B3 122.2(3) . . ?
C21 N5 N6 106.4(3) . . ?
C21 N5 Dy1 130.1(3) . . ?
N6 N5 Dy1 123.5(2) . . ?
C19 N6 N5 108.8(4) . . ?
C19 N6 B3 129.3(4) . . ?
N5 N6 B3 121.5(3) . . ?
C22 N7 N8 105.3(3) . . ?
C22 N7 Dy1 131.4(3) . . ?
N8 N7 Dy1 123.3(2) . . ?
C24 N8 N7 109.8(3) . . ?
C24 N8 B4 128.7(3) . . ?
N7 N8 B4 121.4(3) . . ?
C30 N9 N10 105.6(3) . . ?
C30 N9 Dy1 130.0(3) . . ?
N10 N9 Dy1 124.2(2) . . ?
C28 N10 N9 109.7(3) . . ?
C28 N10 B4 128.9(3) . . ?
N9 N10 B4 121.4(3) . . ?
C27 N11 N12 106.1(3) . . ?
C27 N11 Dy1 128.6(3) . . ?
N12 N11 Dy1 124.8(2) . . ?
C25 N12 N11 109.4(3) . . ?
C25 N12 B4 127.5(3) . . ?
N11 N12 B4 122.1(3) . . ?
C37 N13 N14 106.1(3) . . ?
C37 N13 Dy2 131.3(3) . . ?
N14 N13 Dy2 122.6(2) . . ?
C39 N14 N13 109.4(3) . . ?
C39 N14 B5 127.6(3) . . ?
N13 N14 B5 122.8(3) . . ?
C40 N15 N16 106.1(3) . . ?
C40 N15 Dy2 128.4(3) . . ?
N16 N15 Dy2 125.4(2) . . ?
C42 N16 N15 109.4(3) . . ?
C42 N16 B5 129.4(4) . . ?
N15 N16 B5 121.1(3) . . ?
C45 N17 N18 106.0(3) . . ?
C45 N17 Dy2 130.1(3) . . ?
N18 N17 Dy2 123.6(2) . . ?
C43 N18 N17 109.9(3) . . ?
C43 N18 B5 128.3(3) . . ?
N17 N18 B5 121.6(3) . . ?
C55 N19 N20 105.5(3) . . ?
C55 N19 Dy2 131.0(3) . . ?
N20 N19 Dy2 122.6(2) . . ?
C53 N20 N19 109.8(3) . . ?
C53 N20 B6 127.7(4) . . ?
N19 N20 B6 122.5(3) . . ?
C52 N21 N22 106.1(3) . . ?
C52 N21 Dy2 130.8(3) . . ?
N22 N21 Dy2 122.8(2) . . ?
C50 N22 N21 109.9(3) . . ?
C50 N22 B6 128.9(4) . . ?
N21 N22 B6 121.1(3) . . ?
C47 N23 N24 105.5(3) . . ?
C47 N23 Dy2 129.0(3) . . ?
N24 N23 Dy2 125.2(2) . . ?
C49 N24 N23 109.4(3) . . ?
C49 N24 B6 128.9(3) . . ?
N23 N24 B6 121.2(3) . . ?
C62 N25 N26 105.4(4) . . ?
C62 N25 Dy3 131.3(3) . . ?
N26 N25 Dy3 123.2(3) . . ?
C64 N26 N25 110.5(4) . . ?
C64 N26 B1 128.1(4) . . ?
N25 N26 B1 121.3(4) . . ?
C70 N27 N28 105.8(3) . . ?
C70 N27 Dy3 130.9(3) . . ?
N28 N27 Dy3 122.9(3) . . ?
C68 N28 N27 109.7(3) . . ?
C68 N28 B1 128.2(4) . . ?
N27 N28 B1 122.1(3) . . ?
C67 N29 N30 105.5(3) . . ?
C67 N29 Dy3 129.4(3) . . ?
N30 N29 Dy3 125.2(2) . . ?
C65 N30 N29 109.5(3) . . ?
C65 N30 B1 129.1(3) . . ?
N29 N30 B1 121.2(3) . . ?
C77 N31 N32 105.0(4) . . ?
C77 N31 Dy3 132.5(3) . . ?
N32 N31 Dy3 122.4(2) . . ?
C75 N32 N31 110.4(4) . . ?
C75 N32 B2 127.7(4) . . ?
N31 N32 B2 122.0(3) . . ?
C72 N33 N34 105.8(3) . . ?
C72 N33 Dy3 130.3(3) . . ?
N34 N33 Dy3 121.8(2) . . ?
C74 N34 N33 109.6(3) . . ?
C74 N34 B2 128.1(4) . . ?
N33 N34 B2 122.3(3) . . ?
C80 N35 N37 106.5(4) . . ?
C80 N35 Dy3 128.8(3) . . ?
N37 N35 Dy3 124.7(3) . . ?
C79 N37 N35 109.5(4) . . ?
C79 N37 B2 128.6(4) . . ?
N35 N37 B2 121.6(3) . . ?
C10 O1 Dy1 137.2(3) . . ?
C8 O2 Dy1 137.0(3) . . ?
C35 O3 Dy2 136.7(3) . . ?
C33 O4 Dy2 136.6(3) . . ?
C59 O5 Dy3 136.9(3) . . ?
C58 O6 Dy3 136.7(3) . . ?
O1 Dy1 O2 73.82(10) . . ?
O1 Dy1 N11 74.78(10) . . ?
O2 Dy1 N11 136.15(10) . . ?
O1 Dy1 N5 137.53(10) . . ?
O2 Dy1 N5 74.39(11) . . ?
N11 Dy1 N5 146.21(11) . . ?
O1 Dy1 N3 118.80(10) . . ?
O2 Dy1 N3 146.27(10) . . ?
N11 Dy1 N3 76.68(11) . . ?
N5 Dy1 N3 77.18(11) . . ?
O1 Dy1 N9 144.94(10) . . ?
O2 Dy1 N9 117.70(10) . . ?
N11 Dy1 N9 75.71(11) . . ?
N5 Dy1 N9 75.92(11) . . ?
N3 Dy1 N9 71.41(10) . . ?
O1 Dy1 N1 75.36(10) . . ?
O2 Dy1 N1 82.84(10) . . ?
N11 Dy1 N1 117.41(10) . . ?
N5 Dy1 N1 73.40(11) . . ?
N3 Dy1 N1 71.88(10) . . ?
N9 Dy1 N1 136.22(11) . . ?
O1 Dy1 N7 80.48(10) . . ?
O2 Dy1 N7 73.59(10) . . ?
N11 Dy1 N7 71.67(10) . . ?
N5 Dy1 N7 116.07(11) . . ?
N3 Dy1 N7 136.62(10) . . ?
N9 Dy1 N7 72.57(10) . . ?
N1 Dy1 N7 150.08(10) . . ?
O4 Dy2 O3 74.05(11) . . ?
O4 Dy2 N15 73.10(11) . . ?
O3 Dy2 N15 135.62(11) . . ?
O4 Dy2 N23 139.26(10) . . ?
O3 Dy2 N23 76.15(10) . . ?
N15 Dy2 N23 145.64(11) . . ?
O4 Dy2 N19 113.84(11) . . ?
O3 Dy2 N19 143.30(10) . . ?
N15 Dy2 N19 78.28(11) . . ?
N23 Dy2 N19 76.65(11) . . ?
O4 Dy2 N17 144.52(10) . . ?
O3 Dy2 N17 122.95(10) . . ?
N15 Dy2 N17 74.47(11) . . ?
N23 Dy2 N17 75.84(10) . . ?
N19 Dy2 N17 72.60(10) . . ?
O4 Dy2 N13 85.70(10) . . ?
O3 Dy2 N13 74.01(10) . . ?
N15 Dy2 N13 74.55(10) . . ?
N23 Dy2 N13 111.91(10) . . ?
N19 Dy2 N13 139.91(10) . . ?
N17 Dy2 N13 72.08(10) . . ?
O4 Dy2 N21 73.53(10) . . ?
O3 Dy2 N21 77.67(10) . . ?
N15 Dy2 N21 119.45(11) . . ?
N23 Dy2 N21 73.46(11) . . ?
N19 Dy2 N21 71.27(11) . . ?
N17 Dy2 N21 136.79(10) . . ?
N13 Dy2 N21 148.55(10) . . ?
O6 Dy3 O5 74.00(11) . . ?
O6 Dy3 N29 136.82(11) . . ?
O5 Dy3 N29 75.29(10) . . ?
O6 Dy3 N35 73.69(11) . . ?
O5 Dy3 N35 137.10(10) . . ?
N29 Dy3 N35 146.17(11) . . ?
O6 Dy3 N33 145.10(11) . . ?
O5 Dy3 N33 117.37(12) . . ?
N29 Dy3 N33 76.89(11) . . ?
N35 Dy3 N33 77.73(12) . . ?
O6 Dy3 N27 118.00(12) . . ?
O5 Dy3 N27 146.71(10) . . ?
N29 Dy3 N27 76.32(11) . . ?
N35 Dy3 N27 74.78(11) . . ?
N33 Dy3 N27 71.93(12) . . ?
O6 Dy3 N31 82.18(12) . . ?
O5 Dy3 N31 74.85(11) . . ?
N29 Dy3 N31 117.72(12) . . ?
N35 Dy3 N31 73.47(12) . . ?
N33 Dy3 N31 70.70(11) . . ?
N27 Dy3 N31 134.93(11) . . ?
O6 Dy3 N25 73.88(12) . . ?
O5 Dy3 N25 83.18(12) . . ?
N29 Dy3 N25 72.97(12) . . ?
N35 Dy3 N25 113.58(13) . . ?
N33 Dy3 N25 137.34(11) . . ?
N27 Dy3 N25 72.12(12) . . ?
N31 Dy3 N25 151.17(11) . . ?

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
C6 C1 C2 C3 0.2(8) . . . . ?
C6 C1 C2 C57 -177.4(5) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C57 C2 C3 C4 177.8(5) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C2 C3 C4 C32 -179.5(5) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C32 C4 C5 C6 179.2(5) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C4 C5 C6 C7 -178.9(5) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
C2 C1 C6 C7 178.8(5) . . . . ?
C5 C6 C7 C10 83.6(6) . . . . ?
C1 C6 C7 C10 -95.6(6) . . . . ?
C5 C6 C7 C8 -97.1(6) . . . . ?
C1 C6 C7 C8 83.7(6) . . . . ?
C10 C7 C8 O2 1.5(7) . . . . ?
C6 C7 C8 O2 -177.7(4) . . . . ?
C10 C7 C8 C9 -176.4(4) . . . . ?
C6 C7 C8 C9 4.4(6) . . . . ?
C8 C7 C10 O1 -2.6(7) . . . . ?
C6 C7 C10 O1 176.7(4) . . . . ?
C8 C7 C10 C11 179.1(4) . . . . ?
C6 C7 C10 C11 -1.6(6) . . . . ?
N1 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 N2 -0.4(5) . . . . ?
N4 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 N3 0.6(5) . . . . ?
N6 C19 C20 C21 0.0(6) . . . . ?
C19 C20 C21 N5 0.0(6) . . . . ?
N7 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 N8 0.6(5) . . . . ?
N12 C25 C26 C27 -0.1(5) . . . . ?
C25 C26 C27 N11 -0.1(5) . . . . ?
N10 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 N9 0.5(5) . . . . ?
C3 C4 C32 C33 -83.0(6) . . . . ?
C5 C4 C32 C33 98.0(6) . . . . ?
C3 C4 C32 C35 95.1(6) . . . . ?
C5 C4 C32 C35 -84.0(6) . . . . ?
C35 C32 C33 O4 2.8(6) . . . . ?
C4 C32 C33 O4 -179.2(4) . . . . ?
C35 C32 C33 C34 -175.1(4) . . . . ?
C4 C32 C33 C34 2.9(6) . . . . ?
C33 C32 C35 O3 -5.5(6) . . . . ?
C4 C32 C35 O3 176.6(4) . . . . ?
C33 C32 C35 C36 175.9(4) . . . . ?
C4 C32 C35 C36 -2.0(6) . . . . ?
N13 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 N14 -0.2(5) . . . . ?
N15 C40 C41 C42 1.1(5) . . . . ?
C40 C41 C42 N16 -0.7(5) . . . . ?
N18 C43 C44 C45 -0.4(5) . . . . ?
C43 C44 C45 N17 0.4(5) . . . . ?
N23 C47 C48 C49 -0.3(5) . . . . ?
C47 C48 C49 N24 -0.1(4) . . . . ?
N22 C50 C51 C52 0.3(6) . . . . ?
C50 C51 C52 N21 0.2(6) . . . . ?
N20 C53 C54 C55 -0.3(5) . . . . ?
C53 C54 C55 N19 0.7(5) . . . . ?
C3 C2 C57 C59 87.1(6) . . . . ?
C1 C2 C57 C59 -95.4(6) . . . . ?
C3 C2 C57 C58 -93.4(6) . . . . ?
C1 C2 C57 C58 84.2(6) . . . . ?
C59 C57 C58 O6 1.3(7) . . . . ?
C2 C57 C58 O6 -178.2(4) . . . . ?
C59 C57 C58 C60 -176.3(4) . . . . ?
C2 C57 C58 C60 4.1(6) . . . . ?
C58 C57 C59 O5 -2.3(7) . . . . ?
C2 C57 C59 O5 177.2(4) . . . . ?
C58 C57 C59 C61 179.3(5) . . . . ?
C2 C57 C59 C61 -1.2(7) . . . . ?
N25 C62 C63 C64 0.3(8) . . . . ?
C62 C63 C64 N26 -0.1(8) . . . . ?
N30 C65 C66 C67 -1.0(5) . . . . ?
C65 C66 C67 N29 1.3(5) . . . . ?
N28 C68 C69 C70 -0.2(7) . . . . ?
C68 C69 C70 N27 0.2(7) . . . . ?
N33 C72 C73 C74 -0.7(6) . . . . ?
C72 C73 C74 N34 0.5(6) . . . . ?
N32 C75 C76 C77 0.0(6) . . . . ?
C75 C76 C77 N31 0.0(6) . . . . ?
C80 C78 C79 N37 0.0(5) . . . . ?
C79 C78 C80 N35 -0.2(5) . . . . ?
C87 C82 C83 C84 0.1(8) . . . . ?
C82 C83 C84 C85 -0.4(7) . . . . ?
C83 C84 C85 C86 0.7(6) . . . . ?
C83 C84 C85 C88 -179.7(4) . . . . ?
C84 C85 C86 C87 -0.7(6) . . . . ?
C88 C85 C86 C87 179.7(4) . . . . ?
C85 C86 C87 C82 0.3(7) . . . . ?
C83 C82 C87 C86 0.0(8) . . . . ?
C94 C89 C90 C91 -14.7(16) . . . . ?
C89 C90 C91 C92 15.3(16) . . . . ?
C90 C91 C92 C93 -23(2) . . . . ?
C90 C91 C92 C95 -170.3(16) . . . . ?
C91 C92 C93 C94 29(3) . . . . ?
C95 C92 C93 C94 179.0(19) . . . . ?
C90 C89 C94 C93 25(3) . . . . ?
C92 C93 C94 C89 -34(3) . . . . ?
C135 C130 C131 C132 0.1(17) . . . . ?
C130 C131 C132 C133 -7.4(16) . . . . ?
C131 C132 C133 C134 17(3) . . . . ?
C131 C132 C133 C136 172.6(18) . . . . ?
C132 C133 C134 C135 -20(4) . . . . ?
C136 C133 C134 C135 -176(3) . . . . ?
C131 C130 C135 C134 -4(4) . . . . ?
C133 C134 C135 C130 15(5) . . . . ?
C101 C96 C97 C98 -6.2(18) . . . . ?
C96 C97 C98 C99 7.8(16) . . . . ?
C97 C98 C99 C100 -16(3) . . . . ?
C97 C98 C99 C102 -170.6(14) . . . . ?
C98 C99 C100 C101 22(3) . . . . ?
C102 C99 C100 C101 176(2) . . . . ?
C99 C100 C101 C96 -21(4) . . . . ?
C97 C96 C101 C100 13(3) . . . . ?
C108 C103 C104 C105 2.6(17) . . . . ?
C103 C104 C105 C106 0.0(15) . . . . ?
C104 C105 C106 C107 -2(3) . . . . ?
C104 C105 C106 C109 176.5(16) . . . . ?
C105 C106 C107 C108 1(3) . . . . ?
C109 C106 C107 C108 -177(2) . . . . ?
C104 C103 C108 C107 -4(3) . . . . ?
C106 C107 C108 C103 2(3) . . . . ?
C115 C110 C111 C112 -2(2) . . . . ?
C110 C111 C112 C113 4.1(17) . . . . ?
C111 C112 C113 C114 -14(3) . . . . ?
C111 C112 C113 C116 -170(2) . . . . ?
C112 C113 C114 C115 23(4) . . . . ?
C116 C113 C114 C115 -178(3) . . . . ?
C113 C114 C115 C110 -21(4) . . . . ?
C111 C110 C115 C114 10(3) . . . . ?
C122 C117 C118 C119 8(2) . . . . ?
C117 C118 C119 C120 14.5(17) . . . . ?
C118 C119 C120 C121 -27(3) . . . . ?
C118 C119 C120 C123 -165.5(19) . . . . ?
C119 C120 C121 C122 19(4) . . . . ?
C123 C120 C121 C122 157(3) . . . . ?
C118 C117 C122 C121 -16(4) . . . . ?
C120 C121 C122 C117 2(5) . . . . ?
C141 C140 C139 C138 174.8(14) . . . . ?
C139 C140 C141 C142 178.5(13) . . . . ?
C143 C142 C141 C140 172.7(18) . . . . ?
C140 C139 C138 C137 -172(2) . . . . ?
C13 C12 N1 N2 -0.6(5) . . . . ?
C13 C12 N1 Dy1 176.4(3) . . . . ?
C13 C14 N2 N1 0.0(5) . . . . ?
C13 C14 N2 B3 178.2(4) . . . . ?
C12 N1 N2 C14 0.4(4) . . . . ?
Dy1 N1 N2 C14 -177.0(3) . . . . ?
C12 N1 N2 B3 -178.0(4) . . . . ?
Dy1 N1 N2 B3 4.7(5) . . . . ?
N4 B3 N2 C14 -120.0(5) . . . . ?
N6 B3 N2 C14 118.7(5) . . . . ?
N4 B3 N2 N1 58.0(5) . . . . ?
N6 B3 N2 N1 -63.3(5) . . . . ?
C17 C18 N3 N4 -0.8(5) . . . . ?
C17 C18 N3 Dy1 -174.9(3) . . . . ?
C17 C16 N4 N3 -0.3(5) . . . . ?
C17 C16 N4 B3 -179.7(4) . . . . ?
C18 N3 N4 C16 0.6(4) . . . . ?
Dy1 N3 N4 C16 175.4(3) . . . . ?
C18 N3 N4 B3 -179.9(4) . . . . ?
Dy1 N3 N4 B3 -5.1(5) . . . . ?
N2 B3 N4 C16 121.3(5) . . . . ?
N6 B3 N4 C16 -118.3(5) . . . . ?
N2 B3 N4 N3 -58.1(5) . . . . ?
N6 B3 N4 N3 62.3(5) . . . . ?
C20 C21 N5 N6 0.1(5) . . . . ?
C20 C21 N5 Dy1 178.5(3) . . . . ?
C20 C19 N6 N5 0.0(5) . . . . ?
C20 C19 N6 B3 173.1(4) . . . . ?
C21 N5 N6 C19 -0.1(5) . . . . ?
Dy1 N5 N6 C19 -178.6(3) . . . . ?
C21 N5 N6 B3 -173.8(4) . . . . ?
Dy1 N5 N6 B3 7.7(5) . . . . ?
N2 B3 N6 C19 -115.9(5) . . . . ?
N4 B3 N6 C19 123.7(5) . . . . ?
N2 B3 N6 N5 56.4(5) . . . . ?
N4 B3 N6 N5 -64.0(5) . . . . ?
C23 C22 N7 N8 1.2(4) . . . . ?
C23 C22 N7 Dy1 -177.5(3) . . . . ?
C23 C24 N8 N7 0.1(5) . . . . ?
C23 C24 N8 B4 -177.7(4) . . . . ?
C22 N7 N8 C24 -0.8(4) . . . . ?
Dy1 N7 N8 C24 178.1(3) . . . . ?
C22 N7 N8 B4 177.2(4) . . . . ?
Dy1 N7 N8 B4 -4.0(5) . . . . ?
N12 B4 N8 C24 120.2(4) . . . . ?
N10 B4 N8 C24 -118.9(4) . . . . ?
N12 B4 N8 N7 -57.3(5) . . . . ?
N10 B4 N8 N7 63.6(4) . . . . ?
C29 C30 N9 N10 -1.1(4) . . . . ?
C29 C30 N9 Dy1 -176.5(3) . . . . ?
C29 C28 N10 N9 -0.9(4) . . . . ?
C29 C28 N10 B4 -179.3(4) . . . . ?
C30 N9 N10 C28 1.2(4) . . . . ?
Dy1 N9 N10 C28 177.0(2) . . . . ?
C30 N9 N10 B4 179.7(3) . . . . ?
Dy1 N9 N10 B4 -4.5(5) . . . . ?
N8 B4 N10 C28 119.0(4) . . . . ?
N12 B4 N10 C28 -121.3(4) . . . . ?
N8 B4 N10 N9 -59.1(4) . . . . ?
N12 B4 N10 N9 60.6(5) . . . . ?
C26 C27 N11 N12 0.2(4) . . . . ?
C26 C27 N11 Dy1 -171.8(3) . . . . ?
C26 C25 N12 N11 0.2(5) . . . . ?
C26 C25 N12 B4 168.7(4) . . . . ?
C27 N11 N12 C25 -0.2(4) . . . . ?
Dy1 N11 N12 C25 172.1(3) . . . . ?
C27 N11 N12 B4 -169.5(4) . . . . ?
Dy1 N11 N12 B4 2.8(5) . . . . ?
N8 B4 N12 C25 -107.7(4) . . . . ?
N10 B4 N12 C25 132.6(4) . . . . ?
N8 B4 N12 N11 59.5(5) . . . . ?
N10 B4 N12 N11 -60.1(5) . . . . ?
C38 C37 N13 N14 -0.1(4) . . . . ?
C38 C37 N13 Dy2 178.1(3) . . . . ?
C38 C39 N14 N13 0.2(5) . . . . ?
C38 C39 N14 B5 175.1(4) . . . . ?
C37 N13 N14 C39 -0.1(4) . . . . ?
Dy2 N13 N14 C39 -178.4(3) . . . . ?
C37 N13 N14 B5 -175.3(4) . . . . ?
Dy2 N13 N14 B5 6.3(5) . . . . ?
N18 B5 N14 C39 -117.5(4) . . . . ?
N16 B5 N14 C39 123.6(4) . . . . ?
N18 B5 N14 N13 56.8(5) . . . . ?
N16 B5 N14 N13 -62.0(5) . . . . ?
C41 C40 N15 N16 -1.1(5) . . . . ?
C41 C40 N15 Dy2 175.6(3) . . . . ?
C41 C42 N16 N15 0.0(5) . . . . ?
C41 C42 N16 B5 177.5(4) . . . . ?
C40 N15 N16 C42 0.7(4) . . . . ?
Dy2 N15 N16 C42 -176.2(3) . . . . ?
C40 N15 N16 B5 -177.1(4) . . . . ?
Dy2 N15 N16 B5 6.0(5) . . . . ?
N14 B5 N16 C42 -122.1(4) . . . . ?
N18 B5 N16 C42 118.5(4) . . . . ?
N14 B5 N16 N15 55.2(5) . . . . ?
N18 B5 N16 N15 -64.2(4) . . . . ?
C44 C45 N17 N18 -0.1(5) . . . . ?
C44 C45 N17 Dy2 -174.1(3) . . . . ?
C44 C43 N18 N17 0.4(5) . . . . ?
C44 C43 N18 B5 175.8(4) . . . . ?
C45 N17 N18 C43 -0.1(4) . . . . ?
Dy2 N17 N18 C43 174.4(3) . . . . ?
C45 N17 N18 B5 -175.9(4) . . . . ?
Dy2 N17 N18 B5 -1.4(5) . . . . ?
N14 B5 N18 C43 125.5(4) . . . . ?
N16 B5 N18 C43 -114.4(4) . . . . ?
N14 B5 N18 N17 -59.5(5) . . . . ?
N16 B5 N18 N17 60.6(4) . . . . ?
C54 C55 N19 N20 -0.9(5) . . . . ?
C54 C55 N19 Dy2 -170.1(3) . . . . ?
C54 C53 N20 N19 -0.2(5) . . . . ?
C54 C53 N20 B6 -180.0(4) . . . . ?
C55 N19 N20 C53 0.7(4) . . . . ?
Dy2 N19 N20 C53 171.1(3) . . . . ?
C55 N19 N20 B6 -179.6(4) . . . . ?
Dy2 N19 N20 B6 -9.2(5) . . . . ?
N24 B6 N20 C53 -116.7(4) . . . . ?
N22 B6 N20 C53 123.1(4) . . . . ?
N24 B6 N20 N19 63.6(5) . . . . ?
N22 B6 N20 N19 -56.6(4) . . . . ?
C51 C52 N21 N22 -0.7(5) . . . . ?
C51 C52 N21 Dy2 173.7(3) . . . . ?
C51 C50 N22 N21 -0.8(6) . . . . ?
C51 C50 N22 B6 -176.8(4) . . . . ?
C52 N21 N22 C50 0.9(5) . . . . ?
Dy2 N21 N22 C50 -174.1(3) . . . . ?
C52 N21 N22 B6 177.3(4) . . . . ?
Dy2 N21 N22 B6 2.4(5) . . . . ?
N24 B6 N22 C50 113.8(5) . . . . ?
N20 B6 N22 C50 -124.9(5) . . . . ?
N24 B6 N22 N21 -61.9(5) . . . . ?
N20 B6 N22 N21 59.4(5) . . . . ?
C48 C47 N23 N24 0.7(4) . . . . ?
C48 C47 N23 Dy2 -173.3(3) . . . . ?
C48 C49 N24 N23 0.6(4) . . . . ?
C48 C49 N24 B6 172.8(4) . . . . ?
C47 N23 N24 C49 -0.7(4) . . . . ?
Dy2 N23 N24 C49 173.6(2) . . . . ?
C47 N23 N24 B6 -173.7(3) . . . . ?
Dy2 N23 N24 B6 0.6(4) . . . . ?
N22 B6 N24 C49 -109.9(4) . . . . ?
N20 B6 N24 C49 130.0(4) . . . . ?
N22 B6 N24 N23 61.6(4) . . . . ?
N20 B6 N24 N23 -58.5(4) . . . . ?
C63 C62 N25 N26 -0.4(7) . . . . ?
C63 C62 N25 Dy3 174.2(4) . . . . ?
C63 C64 N26 N25 -0.2(7) . . . . ?
C63 C64 N26 B1 -177.3(5) . . . . ?
C62 N25 N26 C64 0.3(6) . . . . ?
Dy3 N25 N26 C64 -174.8(4) . . . . ?
C62 N25 N26 B1 177.7(4) . . . . ?
Dy3 N25 N26 B1 2.5(5) . . . . ?
N28 B1 N26 C64 -123.7(5) . . . . ?
N30 B1 N26 C64 115.9(5) . . . . ?
N28 B1 N26 N25 59.5(5) . . . . ?
N30 B1 N26 N25 -60.9(5) . . . . ?
C69 C70 N27 N28 -0.1(6) . . . . ?
C69 C70 N27 Dy3 -172.8(4) . . . . ?
C69 C68 N28 N27 0.1(6) . . . . ?
C69 C68 N28 B1 178.2(5) . . . . ?
C70 N27 N28 C68 0.0(5) . . . . ?
Dy3 N27 N28 C68 173.5(3) . . . . ?
C70 N27 N28 B1 -178.2(4) . . . . ?
Dy3 N27 N28 B1 -4.8(5) . . . . ?
N26 B1 N28 C68 123.4(5) . . . . ?
N30 B1 N28 C68 -116.3(5) . . . . ?
N26 B1 N28 N27 -58.7(5) . . . . ?
N30 B1 N28 N27 61.6(5) . . . . ?
C66 C67 N29 N30 -1.1(5) . . . . ?
C66 C67 N29 Dy3 177.3(3) . . . . ?
C66 C65 N30 N29 0.3(5) . . . . ?
C66 C65 N30 B1 174.9(4) . . . . ?
C67 N29 N30 C65 0.5(4) . . . . ?
Dy3 N29 N30 C65 -178.0(3) . . . . ?
C67 N29 N30 B1 -174.6(4) . . . . ?
Dy3 N29 N30 B1 6.9(5) . . . . ?
N26 B1 N30 C65 -117.3(5) . . . . ?
N28 B1 N30 C65 122.5(4) . . . . ?
N26 B1 N30 N29 56.7(5) . . . . ?
N28 B1 N30 N29 -63.5(5) . . . . ?
C76 C77 N31 N32 0.0(5) . . . . ?
C76 C77 N31 Dy3 176.7(3) . . . . ?
C76 C75 N32 N31 0.0(5) . . . . ?
C76 C75 N32 B2 -179.9(4) . . . . ?
C77 N31 N32 C75 0.0(5) . . . . ?
Dy3 N31 N32 C75 -177.1(3) . . . . ?
C77 N31 N32 B2 179.9(4) . . . . ?
Dy3 N31 N32 B2 2.8(5) . . . . ?
N37 B2 N32 C75 118.0(5) . . . . ?
N34 B2 N32 C75 -121.5(5) . . . . ?
N37 B2 N32 N31 -61.9(5) . . . . ?
N34 B2 N32 N31 58.6(5) . . . . ?
C73 C72 N33 N34 0.7(5) . . . . ?
C73 C72 N33 Dy3 -162.7(3) . . . . ?
C73 C74 N34 N33 -0.1(5) . . . . ?
C73 C74 N34 B2 179.6(4) . . . . ?
C72 N33 N34 C74 -0.4(5) . . . . ?
Dy3 N33 N34 C74 164.7(3) . . . . ?
C72 N33 N34 B2 179.9(4) . . . . ?
Dy3 N33 N34 B2 -15.0(5) . . . . ?
N37 B2 N34 C74 -111.9(5) . . . . ?
N32 B2 N34 C74 128.6(5) . . . . ?
N37 B2 N34 N33 67.7(5) . . . . ?
N32 B2 N34 N33 -51.8(6) . . . . ?
C78 C80 N35 N37 0.2(5) . . . . ?
C78 C80 N35 Dy3 -177.0(3) . . . . ?
C78 C79 N37 N35 0.1(5) . . . . ?
C78 C79 N37 B2 173.6(4) . . . . ?
C80 N35 N37 C79 -0.2(4) . . . . ?
Dy3 N35 N37 C79 177.2(3) . . . . ?
C80 N35 N37 B2 -174.2(4) . . . . ?
Dy3 N35 N37 B2 3.2(5) . . . . ?
N34 B2 N37 C79 126.6(4) . . . . ?
N32 B2 N37 C79 -113.5(4) . . . . ?
N34 B2 N37 N35 -60.7(5) . . . . ?
N32 B2 N37 N35 59.3(5) . . . . ?
C7 C10 O1 Dy1 -2.2(7) . . . . ?
C11 C10 O1 Dy1 176.1(3) . . . . ?
C7 C8 O2 Dy1 4.5(6) . . . . ?
C9 C8 O2 Dy1 -177.5(3) . . . . ?
C32 C35 O3 Dy2 -3.1(6) . . . . ?
C36 C35 O3 Dy2 175.6(3) . . . . ?
C32 C33 O4 Dy2 8.7(6) . . . . ?
C34 C33 O4 Dy2 -173.3(3) . . . . ?
C57 C59 O5 Dy3 -2.8(7) . . . . ?
C61 C59 O5 Dy3 175.7(3) . . . . ?
C57 C58 O6 Dy3 4.9(7) . . . . ?
C60 C58 O6 Dy3 -177.3(3) . . . . ?

_refine_diff_density_max         1.272
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.100

####################################################################### 
# 
# 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_13mz078_0m
_database_code_depnum_ccdc_archive 'CCDC 1979793'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C25 H27 B2 N12 O2 Tb, 0.134(C H2 Cl2), 0.112(H4 O2) '
_chemical_formula_sum            'C25.134 H27.716 B2 Cl0.268 N12 O2.224 Tb'
_chemical_formula_weight         723.55

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

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

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

_cell_length_a                   19.810(3)
_cell_length_b                   19.810(3)
_cell_length_c                   13.4702(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4578.2(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5301
_cell_measurement_theta_min      2.3743
_cell_measurement_theta_max      27.6659

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             2159.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.386
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Apex2 v2012.4-3 (Bruker, 2012)'

_exptl_special_details           
;
The Ph(acac)3 ligand is disordered over two positions created from each other 
by a crystallographic inversion center. It is also bisected by a three fold 
rotation axis. Due to correlation between disordered atoms bond distance and 
angle restraints were applied. All chemically equivalent bonds and 1,3 distances 
in the disordered moiety were restrained to be the same within 0.02 Angstrom. 
Neighboring atoms were restrained to have ADPs with similar Uij components 
(SIMU command in Shextl), and to be approximately isotropic. The benzene ring 
bound carbon atom was restrained to be in plane with the next three C atoms of 
the six membered ring. 
A partially occupied solvate site is present. It was refined to be occupied by 
methylene chloride and water. The C-Cl distances were restrained to be 1.70(2) 
Angstrom, with the C atom located on a crystallographic mirror plane. The C and 
Cl atom were restrained to have ADPs with similar Uij components (SIMU command 
in Shextl). The water molecule was refined as disordered across the mirror plane 
close to the position of the methylene chloride C atom. 
Reflections 0 1 1, 0 1 0 and 0 0 2 were obstructed by the beam stop and were 
omitted from the refinement. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34291
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.374
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4823
_reflns_number_gt                3651
_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 v2012.4-3 (Bruker, 2012)'
_computing_cell_refinement       'SAINT V8.18C (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.18C (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2013 (Sheldrick, 2013), 
SHELXLE Rev609 (Hübschle et al., 2011)
;
_computing_molecular_graphics    'Shelxtl (Bruker, 2003)'
_computing_publication_material  'Shelxtl (Bruker, 2003)'

_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)+(0.0310P)²+4.7060P]
 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         4823
_refine_ls_number_parameters     287
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.058
_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
Tb5 Tb 0.01561(2) 0.34540(2) 0.2500 0.01372(6) Uani 1 2 d S T P . .
N1 N -0.09952(16) 0.28893(16) 0.1341(2) 0.0234(6) Uani 1 1 d . . . . .
N2 N -0.17014(15) 0.28238(15) 0.1556(2) 0.0229(6) Uani 1 1 d . . . . .
N3 N -0.0457(2) 0.4341(2) 0.2500 0.0186(8) Uani 1 2 d S T P . .
N4 N -0.1240(2) 0.4064(2) 0.2500 0.0194(8) Uani 1 2 d S T P . .
N5 N 0.09044(15) 0.45434(15) 0.3696(2) 0.0186(5) Uani 1 1 d . . . . .
N6 N 0.15891(15) 0.51941(15) 0.3443(2) 0.0192(6) Uani 1 1 d . . . . .
N7 N 0.1570(2) 0.3788(2) 0.2500 0.0215(8) Uani 1 2 d S T P . .
N8 N 0.2187(2) 0.4535(2) 0.2500 0.0221(9) Uani 1 2 d S T P . .
C1 C -0.1096(2) 0.2538(2) 0.0456(3) 0.0339(9) Uani 1 1 d . . . . .
H1 H -0.0700 0.2496 0.0112 0.041 Uiso 1 1 calc R U . . .
C2 C -0.1850(3) 0.2245(2) 0.0109(3) 0.0443(11) Uani 1 1 d . . . . .
H2 H -0.2067 0.1974 -0.0494 0.053 Uiso 1 1 calc R U . . .
C3 C -0.2209(2) 0.2433(2) 0.0826(3) 0.0356(9) Uani 1 1 d . . . . .
H3 H -0.2739 0.2308 0.0812 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0136(3) 0.5109(3) 0.2500 0.0279(12) Uani 1 2 d S T P . .
H4 H 0.0410 0.5461 0.2500 0.033 Uiso 1 2 calc R U P A .
C5 C -0.0695(3) 0.5343(3) 0.2500 0.0353(14) Uani 1 2 d S T P A .
H5 H -0.0614 0.5858 0.2500 0.042 Uiso 1 2 calc R U P . .
C6 C -0.1386(3) 0.4652(3) 0.2500 0.0290(12) Uani 1 2 d S T P A .
H6 H -0.1889 0.4600 0.2500 0.035 Uiso 1 2 calc R U P . .
C7 C 0.0685(2) 0.4712(2) 0.4552(3) 0.0255(7) Uani 1 1 d . . . . .
H7 H 0.0226 0.4363 0.4905 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1212(2) 0.5462(2) 0.4862(3) 0.0330(9) Uani 1 1 d . . . . .
H8 H 0.1186 0.5722 0.5441 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1774(2) 0.5743(2) 0.4151(3) 0.0294(8) Uani 1 1 d . . . . .
H9 H 0.2226 0.6246 0.4151 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1888(3) 0.3333(3) 0.2500 0.0391(15) Uani 1 2 d S T P . .
H10 H 0.1598 0.2779 0.2500 0.047 Uiso 1 2 calc R U P A .
C11 C 0.2694(3) 0.3767(3) 0.2500 0.054(2) Uani 1 2 d S T P A .
H11 H 0.3052 0.3581 0.2500 0.064 Uiso 1 2 calc R U P . .
C12 C 0.2860(3) 0.4529(3) 0.2500 0.0381(15) Uani 1 2 d S T P A .
H12 H 0.3367 0.4976 0.2500 0.046 Uiso 1 2 calc R U P . .
C13 C 0.0728(4) 0.0665(4) 0.2010(6) 0.0317(18) Uani 0.5 1 d D U P A -1
H13 H 0.121(2) 0.111(3) 0.209(3) 0.038 Uiso 0.5 1 d D U P B -1
C14 C 0.0065(3) 0.0744(4) 0.2009(5) 0.0311(18) Uani 0.5 1 d D U P A -1
C15 C 0.0124(5) 0.1529(5) 0.2120(6) 0.026(2) Uani 0.5 1 d D U P A -1
C18 C 0.0061(6) 0.1774(5) 0.3086(7) 0.0270(19) Uani 0.5 1 d D U P A -1
C16 C 0.0298(4) 0.2026(4) 0.1296(7) 0.0290(16) Uani 0.5 1 d D U P A -1
C17 C 0.0532(6) 0.1844(6) 0.0327(7) 0.056(3) Uani 0.5 1 d D U P A -1
H17A H 0.0338 0.2032 -0.0215 0.083 Uiso 0.5 1 calc R U P A -1
H17B H 0.0311 0.1280 0.0266 0.083 Uiso 0.5 1 calc R U P A -1
H17C H 0.1102 0.2103 0.0291 0.083 Uiso 0.5 1 calc R U P A -1
C19 C -0.0111(7) 0.1251(5) 0.3961(8) 0.064(3) Uani 0.5 1 d D U P A -1
H19A H -0.0642 0.0806 0.3906 0.096 Uiso 0.5 1 calc R U P A -1
H19B H -0.0064 0.1540 0.4571 0.096 Uiso 0.5 1 calc R U P A -1
H19C H 0.0261 0.1062 0.3980 0.096 Uiso 0.5 1 calc R U P A -1
O1 O 0.0319(3) 0.2679(3) 0.1329(4) 0.0215(12) Uani 0.5 1 d D U P A -1
O2 O 0.0107(4) 0.2422(3) 0.3265(5) 0.0271(13) Uani 0.5 1 d D U P A -1
B1 B -0.1823(3) 0.3183(3) 0.2500 0.0224(12) Uani 1 2 d S T P A .
H1A H -0.2365 0.3098 0.2500 0.027 Uiso 1 2 calc R U P . .
B2 B 0.2051(3) 0.5233(3) 0.2500 0.0202(11) Uani 1 2 d S T P A .
H2A H 0.2564 0.5729 0.2500 0.024 Uiso 1 2 calc R U P . .
Cl1 Cl 0.0577(7) 0.2702(8) -0.1442(13) 0.074(5) Uani 0.134(7) 1 d D U P C 1
C20 C 0.111(3) 0.303(5) -0.2500 0.067(13) Uani 0.134(7) 2 d DS TU P C 1
H20A H 0.1394 0.3602 -0.2500 0.080 Uiso 0.134(7) 2 calc R U P C 1
H20B H 0.1506 0.2858 -0.2500 0.080 Uiso 0.134(7) 2 calc R U P C 1
O3 O 0.096(2) 0.2951(13) -0.2224(16) 0.07(4) Uani 0.112(13) 1 d D . P D -2
H3A H 0.110(6) 0.3387(16) -0.197(3) 0.110 Uiso 0.112(13) 1 d D U P D -2
H3B H 0.103(8) 0.301(3) -0.2841(17) 0.110 Uiso 0.112(13) 1 d D U P D -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb5 O2 2.247(6) . ?
Tb5 O1 2.333(5) . ?
Tb5 N5 2.500(3) . ?
Tb5 N5 2.500(3) 10_556 ?
Tb5 N1 2.518(3) . ?
Tb5 N1 2.518(3) 10_556 ?
Tb5 N7 2.535(4) . ?
Tb5 N3 2.588(4) . ?
N1 C1 1.344(4) . ?
N1 N2 1.370(4) . ?
N2 C3 1.341(4) . ?
N2 B1 1.534(4) . ?
N3 C4 1.323(6) . ?
N3 N4 1.363(5) . ?
N4 C6 1.334(6) . ?
N4 B1 1.537(6) . ?
N5 C7 1.334(4) . ?
N5 N6 1.367(4) . ?
N6 C9 1.352(4) . ?
N6 B2 1.544(4) . ?
N7 C10 1.335(6) . ?
N7 N8 1.369(5) . ?
N8 C12 1.340(6) . ?
N8 B2 1.537(6) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.356(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.384(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.94(2) . ?
C14 C15 1.507(10) . ?
C15 C16 1.407(10) . ?
C15 C18 1.416(10) . ?
C18 O2 1.264(9) . ?
C18 C19 1.493(11) . ?
C16 O1 1.274(8) . ?
C16 C17 1.489(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
B1 N2 1.534(4) 10_556 ?
B1 H1A 1.0000 . ?
B2 N6 1.544(4) 10_556 ?
B2 H2A 1.0000 . ?
Cl1 C20 1.70(2) . ?
C20 Cl1 1.70(2) 10 ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O3 H3A 0.8400(11) . ?
O3 H3B 0.8400(12) . ?

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
O2 Tb5 O1 70.7(2) . . ?
O2 Tb5 N5 103.13(17) . . ?
O1 Tb5 N5 141.82(15) . . ?
O2 Tb5 N5 144.89(17) . 10_556 ?
O1 Tb5 N5 85.15(15) . 10_556 ?
N5 Tb5 N5 80.21(13) . 10_556 ?
O2 Tb5 N1 105.21(17) . . ?
O1 Tb5 N1 71.41(16) . . ?
N5 Tb5 N1 142.89(9) . . ?
N5 Tb5 N1 89.92(9) 10_556 . ?
O2 Tb5 N1 72.16(17) . 10_556 ?
O1 Tb5 N1 121.28(16) . 10_556 ?
N5 Tb5 N1 89.92(9) . 10_556 ?
N5 Tb5 N1 142.89(9) 10_556 10_556 ?
N1 Tb5 N1 76.64(13) . 10_556 ?
O2 Tb5 N7 77.14(17) . . ?
O1 Tb5 N7 70.95(16) . . ?
N5 Tb5 N7 70.96(9) . . ?
N5 Tb5 N7 70.96(9) 10_556 . ?
N1 Tb5 N7 138.85(7) . . ?
N1 Tb5 N7 138.85(7) 10_556 . ?
O2 Tb5 N3 142.75(17) . . ?
O1 Tb5 N3 135.50(14) . . ?
N5 Tb5 N3 71.98(8) . . ?
N5 Tb5 N3 71.98(8) 10_556 . ?
N1 Tb5 N3 70.94(9) . . ?
N1 Tb5 N3 70.94(9) 10_556 . ?
N7 Tb5 N3 130.90(11) . . ?
C1 N1 N2 105.0(3) . . ?
C1 N1 Tb5 130.3(2) . . ?
N2 N1 Tb5 124.5(2) . . ?
C3 N2 N1 109.6(3) . . ?
C3 N2 B1 129.0(3) . . ?
N1 N2 B1 121.4(3) . . ?
C4 N3 N4 105.0(4) . . ?
C4 N3 Tb5 131.5(3) . . ?
N4 N3 Tb5 123.5(3) . . ?
C6 N4 N3 110.3(4) . . ?
C6 N4 B1 128.6(4) . . ?
N3 N4 B1 121.1(4) . . ?
C7 N5 N6 105.9(3) . . ?
C7 N5 Tb5 130.3(2) . . ?
N6 N5 Tb5 122.28(19) . . ?
C9 N6 N5 109.0(3) . . ?
C9 N6 B2 128.6(3) . . ?
N5 N6 B2 122.4(3) . . ?
C10 N7 N8 105.2(4) . . ?
C10 N7 Tb5 131.1(3) . . ?
N8 N7 Tb5 123.7(3) . . ?
C12 N8 N7 110.3(4) . . ?
C12 N8 B2 129.1(4) . . ?
N7 N8 B2 120.6(3) . . ?
N1 C1 C2 111.4(4) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
C3 C2 C1 104.4(3) . . ?
C3 C2 H2 127.8 . . ?
C1 C2 H2 127.8 . . ?
N2 C3 C2 109.6(3) . . ?
N2 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
N3 C4 C5 112.2(4) . . ?
N3 C4 H4 123.9 . . ?
C5 C4 H4 123.9 . . ?
C6 C5 C4 103.3(4) . . ?
C6 C5 H5 128.3 . . ?
C4 C5 H5 128.3 . . ?
N4 C6 C5 109.2(4) . . ?
N4 C6 H6 125.4 . . ?
C5 C6 H6 125.4 . . ?
N5 C7 C8 111.4(3) . . ?
N5 C7 H7 124.3 . . ?
C8 C7 H7 124.3 . . ?
C9 C8 C7 104.5(3) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
N6 C9 C8 109.3(3) . . ?
N6 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
N7 C10 C11 111.6(5) . . ?
N7 C10 H10 124.2 . . ?
C11 C10 H10 124.2 . . ?
C12 C11 C10 104.6(5) . . ?
C12 C11 H11 127.7 . . ?
C10 C11 H11 127.7 . . ?
N8 C12 C11 108.4(5) . . ?
N8 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C14 C13 H13 118(4) . . ?
C13 C14 C15 121.5(6) . . ?
C16 C15 C18 121.1(7) . . ?
C16 C15 C14 120.6(7) . . ?
C18 C15 C14 118.1(5) . . ?
O2 C18 C15 123.4(7) . . ?
O2 C18 C19 115.5(9) . . ?
C15 C18 C19 121.0(7) . . ?
O1 C16 C15 123.7(8) . . ?
O1 C16 C17 114.8(8) . . ?
C15 C16 C17 121.3(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 O1 Tb5 138.3(6) . . ?
C18 O2 Tb5 141.7(6) . . ?
N2 B1 N2 112.0(4) . 10_556 ?
N2 B1 N4 108.9(2) . . ?
N2 B1 N4 108.9(2) 10_556 . ?
N2 B1 H1A 109.0 . . ?
N2 B1 H1A 109.0 10_556 . ?
N4 B1 H1A 109.0 . . ?
N8 B2 N6 108.7(3) . . ?
N8 B2 N6 108.7(3) . 10_556 ?
N6 B2 N6 110.7(4) . 10_556 ?
N8 B2 H2A 109.6 . . ?
N6 B2 H2A 109.6 . . ?
N6 B2 H2A 109.6 10_556 . ?
Cl1 C20 Cl1 114(3) 10 . ?
Cl1 C20 H20A 108.7 10 . ?
Cl1 C20 H20A 108.7 . . ?
Cl1 C20 H20B 108.7 10 . ?
Cl1 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
H3A O3 H3B 108.10(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 1.0(4) . . . . ?
Tb5 N1 N2 C3 -174.2(2) . . . . ?
C1 N1 N2 B1 -177.7(3) . . . . ?
Tb5 N1 N2 B1 7.2(4) . . . . ?
C4 N3 N4 C6 0.0 . . . . ?
Tb5 N3 N4 C6 180.0 . . . . ?
C4 N3 N4 B1 180.0 . . . . ?
Tb5 N3 N4 B1 0.0 . . . . ?
C7 N5 N6 C9 0.3(3) . . . . ?
Tb5 N5 N6 C9 167.5(2) . . . . ?
C7 N5 N6 B2 178.6(3) . . . . ?
Tb5 N5 N6 B2 -14.2(4) . . . . ?
C10 N7 N8 C12 0.0 . . . . ?
Tb5 N7 N8 C12 180.0 . . . . ?
C10 N7 N8 B2 180.0 . . . . ?
Tb5 N7 N8 B2 0.0 . . . . ?
N2 N1 C1 C2 -0.6(4) . . . . ?
Tb5 N1 C1 C2 174.2(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 N2 C3 C2 -1.1(4) . . . . ?
B1 N2 C3 C2 177.5(4) . . . . ?
C1 C2 C3 N2 0.7(5) . . . . ?
N4 N3 C4 C5 0.0 . . . . ?
Tb5 N3 C4 C5 180.0 . . . . ?
N3 C4 C5 C6 0.0 . . . . ?
N3 N4 C6 C5 0.0 . . . . ?
B1 N4 C6 C5 180.0 . . . . ?
C4 C5 C6 N4 0.0 . . . . ?
N6 N5 C7 C8 0.2(4) . . . . ?
Tb5 N5 C7 C8 -165.5(2) . . . . ?
N5 C7 C8 C9 -0.6(4) . . . . ?
N5 N6 C9 C8 -0.7(4) . . . . ?
B2 N6 C9 C8 -178.9(3) . . . . ?
C7 C8 C9 N6 0.8(4) . . . . ?
N8 N7 C10 C11 0.0 . . . . ?
Tb5 N7 C10 C11 180.0 . . . . ?
N7 C10 C11 C12 0.0 . . . . ?
N7 N8 C12 C11 0.0 . . . . ?
B2 N8 C12 C11 180.0 . . . . ?
C10 C11 C12 N8 0.0 . . . . ?
C13 C14 C15 C16 82.0(10) . . . . ?
C13 C14 C15 C18 -93.2(11) . . . . ?
C16 C15 C18 O2 4.4(16) . . . . ?
C14 C15 C18 O2 179.5(7) . . . . ?
C16 C15 C18 C19 -179.0(8) . . . . ?
C14 C15 C18 C19 -3.8(15) . . . . ?
C18 C15 C16 O1 -8.6(14) . . . . ?
C14 C15 C16 O1 176.4(7) . . . . ?
C18 C15 C16 C17 166.8(9) . . . . ?
C14 C15 C16 C17 -8.2(12) . . . . ?
C15 C16 O1 Tb5 1.5(13) . . . . ?
C17 C16 O1 Tb5 -174.2(6) . . . . ?
C15 C18 O2 Tb5 8.8(17) . . . . ?
C19 C18 O2 Tb5 -168.1(7) . . . . ?
C3 N2 B1 N2 119.2(4) . . . 10_556 ?
N1 N2 B1 N2 -62.5(5) . . . 10_556 ?
C3 N2 B1 N4 -120.4(4) . . . . ?
N1 N2 B1 N4 57.9(4) . . . . ?
C6 N4 B1 N2 118.8(3) . . . . ?
N3 N4 B1 N2 -61.2(3) . . . . ?
C6 N4 B1 N2 -118.8(3) . . . 10_556 ?
N3 N4 B1 N2 61.2(3) . . . 10_556 ?
C12 N8 B2 N6 -119.7(3) . . . . ?
N7 N8 B2 N6 60.3(3) . . . . ?
C12 N8 B2 N6 119.7(3) . . . 10_556 ?
N7 N8 B2 N6 -60.3(3) . . . 10_556 ?
C9 N6 B2 N8 125.1(4) . . . . ?
N5 N6 B2 N8 -52.8(4) . . . . ?
C9 N6 B2 N6 -115.6(4) . . . 10_556 ?
N5 N6 B2 N6 66.5(5) . . . 10_556 ?

_refine_diff_density_max         1.507
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.142

_shelxl_version_number           2012-9

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

data_LM261217c_0m
_database_code_depnum_ccdc_archive 'CCDC 1979787'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 B4 Gd2 N24 O4, 3(C7 H8)'
_chemical_formula_sum            'C73 H80 B4 Gd2 N24 O4'
_chemical_formula_weight         1715.35

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'
Gd Gd -0.1653 3.9035 '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                   33.4373(13)
_cell_length_b                   16.0652(6)
_cell_length_c                   14.8800(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.6487(14)
_cell_angle_gamma                90
_cell_volume                     7992.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9209
_cell_measurement_theta_min      3.0724
_cell_measurement_theta_max      30.5686

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             3464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.707
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D. (2015). J. Appl. Cryst. 48 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            147249
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.882
_diffrn_reflns_theta_max         30.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12246
_reflns_number_gt                11440
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev909 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two toluene molecules are disordered, one around an inversion center, 
the other in a general position. The benzene ring of the former was 
constrained to resemble an ideal hexagon with C-C bond distances of 1.39 
Angstrom. For the latter, the two disordered moieties were restrained 
to have similar geometries. In all toluene molecules, the C-ortho to 
C-methyl distances were restrained to be similar. Uij components of 
ADPs for disordered atoms closer to each other than 2.0 Angstrom were
restrained to be similar. Subject to these conditions the occupancy 
ratio for the toluene molecule in the general position refined to 
0.42(3) to 0.58(3).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+10.4943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00048(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12246
_refine_ls_number_parameters     561
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0175
_refine_ls_wR_factor_ref         0.0424
_refine_ls_wR_factor_gt          0.0412
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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
Gd1 Gd 0.36684(2) 0.16372(2) 0.41100(2) 0.01283(2) Uani 1 1 d . . . . .
O1 O 0.43365(3) 0.14615(6) 0.44240(6) 0.02199(18) Uani 1 1 d . . . . .
O2 O 0.37360(3) 0.15070(6) 0.56466(6) 0.01989(17) Uani 1 1 d . . . . .
N1 N 0.37297(3) 0.00780(7) 0.43124(7) 0.01891(19) Uani 1 1 d . . . . .
N2 N 0.34325(3) -0.04683(6) 0.40874(7) 0.01671(18) Uani 1 1 d . . . . .
N3 N 0.28227(3) 0.04380(6) 0.42809(7) 0.01619(18) Uani 1 1 d . . . . .
N4 N 0.30064(3) 0.11330(6) 0.46040(7) 0.01632(18) Uani 1 1 d . . . . .
N5 N 0.31408(3) 0.02673(7) 0.27571(7) 0.01769(19) Uani 1 1 d . . . . .
N6 N 0.34203(3) 0.08857(7) 0.27086(7) 0.01879(19) Uani 1 1 d . . . . .
N7 N 0.31408(3) 0.25540(7) 0.32971(7) 0.0198(2) Uani 1 1 d . . . . .
N8 N 0.32142(3) 0.33319(7) 0.29769(8) 0.0208(2) Uani 1 1 d . . . . .
N9 N 0.36825(4) 0.31104(7) 0.47456(8) 0.0234(2) Uani 1 1 d . . . . .
N10 N 0.36640(3) 0.38114(7) 0.42231(8) 0.0245(2) Uani 1 1 d . . . . .
N11 N 0.39618(3) 0.33058(7) 0.27535(8) 0.0215(2) Uani 1 1 d . . . . .
N12 N 0.40402(3) 0.24917(8) 0.29646(8) 0.0242(2) Uani 1 1 d . . . . .
C1 C 0.50041(5) 0.14171(14) 0.49299(12) 0.0415(4) Uani 1 1 d . . . . .
H1A H 0.505056 0.163679 0.432556 0.062 Uiso 0.42(3) 1 calc R U P . .
H1B H 0.510343 0.084416 0.496741 0.062 Uiso 0.42(3) 1 calc R U P . .
H1C H 0.514546 0.176290 0.537328 0.062 Uiso 0.42(3) 1 calc R U P . .
H1D H 0.514907 0.119245 0.545194 0.062 Uiso 0.58(3) 1 calc R U P . .
H1E H 0.509620 0.198507 0.481009 0.062 Uiso 0.58(3) 1 calc R U P . .
H1F H 0.505417 0.106633 0.440421 0.062 Uiso 0.58(3) 1 calc R U P . .
C2 C 0.45621(4) 0.14287(9) 0.51195(9) 0.0221(2) Uani 1 1 d . . . . .
C3 C 0.44269(4) 0.13860(9) 0.60094(9) 0.0221(2) Uani 1 1 d . . . . .
C4 C 0.40135(4) 0.13969(8) 0.62186(8) 0.0207(2) Uani 1 1 d . . . . .
C5 C 0.38786(5) 0.12806(12) 0.71750(10) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.360418 0.148568 0.723436 0.053 Uiso 1 1 calc R U . . .
H5B H 0.405602 0.159254 0.758139 0.053 Uiso 1 1 calc R U . . .
H5C H 0.388819 0.068807 0.733038 0.053 Uiso 1 1 calc R U . . .
C6 C 0.47242(4) 0.13634(9) 0.67702(9) 0.0249(3) Uani 1 1 d . . . . .
C7 C 0.48652(5) 0.20973(9) 0.71415(11) 0.0347(4) Uani 1 1 d . . . . .
H7 H 0.477563 0.261319 0.690086 0.042 Uiso 1 1 calc R U . . .
C8 C 0.48643(7) 0.06289(10) 0.71397(13) 0.0500(5) Uani 1 1 d . . . . .
H8 H 0.477430 0.011343 0.689886 0.060 Uiso 1 1 calc R U . . .
C9 C 0.40225(4) -0.03817(8) 0.46756(10) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.426841 -0.016388 0.489876 0.029 Uiso 1 1 calc R U . . .
C10 C 0.39202(4) -0.12226(8) 0.46846(10) 0.0253(3) Uani 1 1 d . . . . .
H10 H 0.407597 -0.167542 0.490338 0.030 Uiso 1 1 calc R U . . .
C11 C 0.35431(4) -0.12503(8) 0.43053(9) 0.0211(2) Uani 1 1 d . . . . .
H11 H 0.338712 -0.173776 0.421288 0.025 Uiso 1 1 calc R U . . .
C12 C 0.24480(4) 0.03929(9) 0.46077(9) 0.0234(2) Uani 1 1 d . . . . .
H12 H 0.225953 -0.003484 0.448038 0.028 Uiso 1 1 calc R U . . .
C13 C 0.23843(4) 0.10709(10) 0.51569(10) 0.0267(3) Uani 1 1 d . . . . .
H13 H 0.214896 0.120679 0.547714 0.032 Uiso 1 1 calc R U . . .
C14 C 0.27433(4) 0.15116(8) 0.51359(9) 0.0211(2) Uani 1 1 d . . . . .
H14 H 0.279397 0.201282 0.545617 0.025 Uiso 1 1 calc R U . . .
C15 C 0.29883(4) 0.01061(10) 0.19332(9) 0.0266(3) Uani 1 1 d . . . . .
H15 H 0.278951 -0.029804 0.179479 0.032 Uiso 1 1 calc R U . . .
C16 C 0.31695(5) 0.06262(11) 0.13268(9) 0.0342(3) Uani 1 1 d . . . . .
H16 H 0.312333 0.065534 0.069641 0.041 Uiso 1 1 calc R U . . .
C17 C 0.34353(5) 0.11005(9) 0.18395(9) 0.0266(3) Uani 1 1 d . . . . .
H17 H 0.360481 0.152030 0.160474 0.032 Uiso 1 1 calc R U . . .
C18 C 0.27733(4) 0.23546(9) 0.30055(9) 0.0234(2) Uani 1 1 d . . . . .
H18 H 0.264338 0.184172 0.312777 0.028 Uiso 1 1 calc R U . . .
C19 C 0.26058(4) 0.29998(9) 0.24976(10) 0.0281(3) Uani 1 1 d . . . . .
H19 H 0.234952 0.301560 0.221577 0.034 Uiso 1 1 calc R U . . .
C20 C 0.28958(4) 0.36076(9) 0.24976(10) 0.0269(3) Uani 1 1 d . . . . .
H20 H 0.287534 0.413337 0.220846 0.032 Uiso 1 1 calc R U . . .
C21 C 0.36839(5) 0.33777(9) 0.56002(11) 0.0318(3) Uani 1 1 d . . . . .
H21 H 0.369609 0.302441 0.611175 0.038 Uiso 1 1 calc R U . . .
C22 C 0.36652(6) 0.42452(10) 0.56357(12) 0.0390(4) Uani 1 1 d . . . . .
H22 H 0.366209 0.458826 0.615559 0.047 Uiso 1 1 calc R U . . .
C23 C 0.36522(5) 0.44926(9) 0.47532(12) 0.0342(3) Uani 1 1 d . . . . .
H23 H 0.363733 0.505203 0.454866 0.041 Uiso 1 1 calc R U . . .
C24 C 0.42269(5) 0.35843(12) 0.21641(12) 0.0369(4) Uani 1 1 d . . . . .
H24 H 0.423292 0.412942 0.191715 0.044 Uiso 1 1 calc R U . . .
C25 C 0.44904(5) 0.29539(13) 0.19715(12) 0.0409(4) Uani 1 1 d . . . . .
H25 H 0.471043 0.297045 0.157355 0.049 Uiso 1 1 calc R U . . .
C26 C 0.43626(5) 0.22855(11) 0.24905(11) 0.0326(3) Uani 1 1 d . . . . .
H26 H 0.448764 0.175464 0.250552 0.039 Uiso 1 1 calc R U . . .
B1 B 0.30403(4) -0.01697(8) 0.36464(9) 0.0168(2) Uani 1 1 d . . . . .
H1 H 0.286421 -0.066016 0.352028 0.020 Uiso 1 1 calc R U . . .
B2 B 0.36104(5) 0.37780(9) 0.31947(11) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.359902 0.435825 0.295237 0.029 Uiso 1 1 calc R U . . .
C27 C 0.37399(7) 0.66812(15) 0.48006(17) 0.0495(9) Uani 0.701(4) 1 d DG U P A 1
H27 H 0.399796 0.671745 0.507142 0.059 Uiso 0.701(4) 1 calc R U P A 1
C28 C 0.34005(9) 0.67533(16) 0.53258(13) 0.0541(9) Uani 0.701(4) 1 d DG U P A 1
H28 H 0.342656 0.683873 0.595543 0.065 Uiso 0.701(4) 1 calc R U P A 1
C29 C 0.30229(8) 0.6700(2) 0.49296(19) 0.0584(11) Uani 0.701(4) 1 d DG U P A 1
H29 H 0.279089 0.674947 0.528846 0.070 Uiso 0.701(4) 1 calc R U P A 1
C30 C 0.29847(6) 0.6575(3) 0.40083(19) 0.0562(12) Uani 0.701(4) 1 d DG U P A 1
H30 H 0.272661 0.653893 0.373748 0.067 Uiso 0.701(4) 1 calc R U P A 1
C31 C 0.33241(8) 0.6503(2) 0.34831(13) 0.0517(9) Uani 0.701(4) 1 d DG U P A 1
H31 H 0.329800 0.641765 0.285346 0.062 Uiso 0.701(4) 1 calc R U P A 1
C32 C 0.37017(7) 0.65561(16) 0.38793(16) 0.0458(8) Uani 0.701(4) 1 d DG U P A 1
C33 C 0.40695(13) 0.6470(3) 0.3311(3) 0.0808(13) Uani 0.701(4) 1 d D U P A 1
H33A H 0.400337 0.661424 0.268722 0.121 Uiso 0.701(4) 1 calc R U P A 1
H33B H 0.416610 0.589497 0.333939 0.121 Uiso 0.701(4) 1 calc R U P A 1
H33C H 0.427825 0.684621 0.353831 0.121 Uiso 0.701(4) 1 calc R U P A 1
C27B C 0.3559(3) 0.6726(5) 0.4994(7) 0.0468(16) Uani 0.299(4) 1 d D U P A 2
H27B H 0.370450 0.679660 0.554024 0.056 Uiso 0.299(4) 1 calc R U P A 2
C28B C 0.3150(3) 0.6736(7) 0.5032(7) 0.0537(18) Uani 0.299(4) 1 d D U P A 2
H28B H 0.301818 0.682594 0.558637 0.064 Uiso 0.299(4) 1 calc R U P A 2
C29B C 0.2931(3) 0.6613(9) 0.4245(9) 0.0595(19) Uani 0.299(4) 1 d D U P A 2
H29B H 0.264651 0.660805 0.424100 0.071 Uiso 0.299(4) 1 calc R U P A 2
C30B C 0.3145(3) 0.6497(7) 0.3467(8) 0.0602(19) Uani 0.299(4) 1 d D U P A 2
H30B H 0.300252 0.640060 0.292167 0.072 Uiso 0.299(4) 1 calc R U P A 2
C31B C 0.3556(3) 0.6515(5) 0.3446(7) 0.0550(17) Uani 0.299(4) 1 d D U P A 2
H31B H 0.369120 0.645393 0.289210 0.066 Uiso 0.299(4) 1 calc R U P A 2
C32B C 0.3769(2) 0.6621(5) 0.4229(7) 0.0470(16) Uani 0.299(4) 1 d D U P A 2
C33B C 0.4215(3) 0.6597(5) 0.4277(9) 0.077(3) Uani 0.299(4) 1 d D U P A 2
H33D H 0.431169 0.611172 0.394462 0.115 Uiso 0.299(4) 1 calc R U P A 2
H33E H 0.430156 0.655634 0.490651 0.115 Uiso 0.299(4) 1 calc R U P A 2
H33F H 0.432312 0.710569 0.401120 0.115 Uiso 0.299(4) 1 calc R U P A 2
C34 C 0.50053(18) 0.4920(4) 0.5666(4) 0.108(3) Uani 0.5 1 d DG U P B -1
H34 H 0.493818 0.468061 0.622812 0.130 Uiso 0.5 1 calc R U P B -1
C35 C 0.52178(17) 0.5663(4) 0.5638(6) 0.124(3) Uani 0.5 1 d G U P B -1
H35 H 0.529596 0.593137 0.618109 0.149 Uiso 0.5 1 calc R U P B -1
C36 C 0.53161(15) 0.6013(3) 0.4815(7) 0.143(3) Uani 0.5 1 d G U P B -1
H36 H 0.546131 0.652113 0.479623 0.171 Uiso 0.5 1 calc R U P B -1
C37 C 0.52017(17) 0.5621(4) 0.4021(5) 0.135(3) Uani 0.5 1 d G U P B -1
H37 H 0.526887 0.586014 0.345839 0.162 Uiso 0.5 1 calc R U P B -1
C38 C 0.49892(16) 0.4878(4) 0.4049(4) 0.118(3) Uani 0.5 1 d DG U P B -1
H38 H 0.491109 0.460938 0.350540 0.142 Uiso 0.5 1 calc R U P B -1
C39 C 0.48910(16) 0.4527(3) 0.4871(4) 0.0879(19) Uani 0.5 1 d G U P B -1
C40 C 0.4733(3) 0.3747(7) 0.4897(6) 0.159(5) Uani 0.5 1 d D U P B -1
H40A H 0.460059 0.362304 0.432172 0.239 Uiso 0.5 1 calc R U P B -1
H40B H 0.453761 0.371334 0.538179 0.239 Uiso 0.5 1 calc R U P B -1
H40C H 0.494726 0.334164 0.500702 0.239 Uiso 0.5 1 calc R U P B -1


_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
Gd1 O1 2.2944(9) . ?
Gd1 O2 2.3045(9) . ?
Gd1 N4 2.4764(10) . ?
Gd1 N12 2.5265(11) . ?
Gd1 N1 2.5309(11) . ?
Gd1 N6 2.5407(10) . ?
Gd1 N9 2.5490(11) . ?
Gd1 N7 2.5878(10) . ?
O1 C2 1.2750(15) . ?
O2 C4 1.2645(15) . ?
N1 C9 1.3357(16) . ?
N1 N2 1.3648(14) . ?
N2 C11 1.3481(16) . ?
N2 B1 1.5365(17) . ?
N3 C12 1.3509(16) . ?
N3 N4 1.3597(14) . ?
N3 B1 1.5459(17) . ?
N4 C14 1.3364(16) . ?
N5 C15 1.3476(15) . ?
N5 N6 1.3664(15) . ?
N5 B1 1.5385(17) . ?
N6 C17 1.3399(16) . ?
N7 C18 1.3374(16) . ?
N7 N8 1.3609(14) . ?
N8 C20 1.3494(17) . ?
N8 B2 1.5374(19) . ?
N9 C21 1.3422(18) . ?
N9 N10 1.3696(16) . ?
N10 C23 1.3498(18) . ?
N10 B2 1.540(2) . ?
N11 C24 1.3314(18) . ?
N11 N12 1.3697(16) . ?
N11 B2 1.551(2) . ?
N12 C26 1.3365(18) . ?
C1 C2 1.508(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C2 C3 1.4057(19) . ?
C3 C4 1.4206(19) . ?
C3 C6 1.4986(17) . ?
C4 C5 1.5093(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.381(2) . ?
C6 C7 1.383(2) . ?
C7 C7 1.389(3) 2_656 ?
C7 H7 0.9500 . ?
C8 C8 1.397(3) 2_656 ?
C8 H8 0.9500 . ?
C9 C10 1.3937(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.3766(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3942(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.376(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3963(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B1 H1 1.0000 . ?
B2 H2 1.0000 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.506(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27B C32B 1.356(11) . ?
C27B C28B 1.369(12) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.389(12) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.381(13) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.374(11) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.368(11) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.492(11) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
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 1.362(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 72.69(3) . . ?
O1 Gd1 N4 140.42(3) . . ?
O2 Gd1 N4 75.74(3) . . ?
O1 Gd1 N12 73.67(4) . . ?
O2 Gd1 N12 132.47(4) . . ?
N4 Gd1 N12 145.72(4) . . ?
O1 Gd1 N1 77.10(3) . . ?
O2 Gd1 N1 77.60(3) . . ?
N4 Gd1 N1 73.29(3) . . ?
N12 Gd1 N1 125.32(4) . . ?
O1 Gd1 N6 114.64(3) . . ?
O2 Gd1 N6 143.00(3) . . ?
N4 Gd1 N6 78.67(3) . . ?
N12 Gd1 N6 82.13(4) . . ?
N1 Gd1 N6 69.68(3) . . ?
O1 Gd1 N9 91.42(4) . . ?
O2 Gd1 N9 73.44(4) . . ?
N4 Gd1 N9 101.91(4) . . ?
N12 Gd1 N9 74.85(4) . . ?
N1 Gd1 N9 150.89(4) . . ?
N6 Gd1 N9 138.61(4) . . ?
O1 Gd1 N7 145.31(3) . . ?
O2 Gd1 N7 125.03(3) . . ?
N4 Gd1 N7 73.62(3) . . ?
N12 Gd1 N7 73.35(4) . . ?
N1 Gd1 N7 132.28(3) . . ?
N6 Gd1 N7 70.87(3) . . ?
N9 Gd1 N7 69.79(4) . . ?
C2 O1 Gd1 137.42(9) . . ?
C4 O2 Gd1 138.03(9) . . ?
C9 N1 N2 105.79(10) . . ?
C9 N1 Gd1 130.80(9) . . ?
N2 N1 Gd1 123.33(7) . . ?
C11 N2 N1 110.07(10) . . ?
C11 N2 B1 128.61(11) . . ?
N1 N2 B1 121.32(10) . . ?
C12 N3 N4 109.51(10) . . ?
C12 N3 B1 129.11(11) . . ?
N4 N3 B1 121.38(10) . . ?
C14 N4 N3 106.57(10) . . ?
C14 N4 Gd1 128.58(8) . . ?
N3 N4 Gd1 124.44(7) . . ?
C15 N5 N6 110.10(11) . . ?
C15 N5 B1 127.64(11) . . ?
N6 N5 B1 122.24(9) . . ?
C17 N6 N5 105.75(10) . . ?
C17 N6 Gd1 130.86(9) . . ?
N5 N6 Gd1 121.29(7) . . ?
C18 N7 N8 105.97(10) . . ?
C18 N7 Gd1 129.37(9) . . ?
N8 N7 Gd1 124.17(8) . . ?
C20 N8 N7 110.00(11) . . ?
C20 N8 B2 129.13(11) . . ?
N7 N8 B2 120.85(10) . . ?
C21 N9 N10 105.93(11) . . ?
C21 N9 Gd1 130.43(10) . . ?
N10 N9 Gd1 123.53(8) . . ?
C23 N10 N9 109.65(12) . . ?
C23 N10 B2 127.25(13) . . ?
N9 N10 B2 122.66(11) . . ?
C24 N11 N12 110.17(12) . . ?
C24 N11 B2 128.88(13) . . ?
N12 N11 B2 120.95(11) . . ?
C26 N12 N11 105.61(12) . . ?
C26 N12 Gd1 128.86(10) . . ?
N11 N12 Gd1 125.38(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 141.1 . . ?
H1B C1 H1D 56.3 . . ?
H1C C1 H1D 56.3 . . ?
C2 C1 H1E 109.5 . . ?
H1A C1 H1E 56.3 . . ?
H1B C1 H1E 141.1 . . ?
H1C C1 H1E 56.3 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1A C1 H1F 56.3 . . ?
H1B C1 H1F 56.3 . . ?
H1C C1 H1F 141.1 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
O1 C2 C3 124.95(12) . . ?
O1 C2 C1 114.89(13) . . ?
C3 C2 C1 120.15(12) . . ?
C2 C3 C4 122.01(11) . . ?
C2 C3 C6 119.67(12) . . ?
C4 C3 C6 118.27(12) . . ?
O2 C4 C3 124.24(12) . . ?
O2 C4 C5 115.30(12) . . ?
C3 C4 C5 120.46(12) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 117.18(12) . . ?
C8 C6 C3 122.72(13) . . ?
C7 C6 C3 120.09(13) . . ?
C6 C7 C7 121.49(8) . 2_656 ?
C6 C7 H7 119.3 . . ?
C7 C7 H7 119.3 2_656 . ?
C6 C8 C8 121.33(8) . 2_656 ?
C6 C8 H8 119.3 . . ?
C8 C8 H8 119.3 2_656 . ?
N1 C9 C10 111.16(12) . . ?
N1 C9 H9 124.4 . . ?
C10 C9 H9 124.4 . . ?
C11 C10 C9 104.55(11) . . ?
C11 C10 H10 127.7 . . ?
C9 C10 H10 127.7 . . ?
N2 C11 C10 108.42(11) . . ?
N2 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
N3 C12 C13 108.71(12) . . ?
N3 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
C12 C13 C14 104.41(11) . . ?
C12 C13 H13 127.8 . . ?
C14 C13 H13 127.8 . . ?
N4 C14 C13 110.79(12) . . ?
N4 C14 H14 124.6 . . ?
C13 C14 H14 124.6 . . ?
N5 C15 C16 108.37(12) . . ?
N5 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
C15 C16 C17 104.85(12) . . ?
C15 C16 H16 127.6 . . ?
C17 C16 H16 127.6 . . ?
N6 C17 C16 110.93(13) . . ?
N6 C17 H17 124.5 . . ?
C16 C17 H17 124.5 . . ?
N7 C18 C19 111.06(12) . . ?
N7 C18 H18 124.5 . . ?
C19 C18 H18 124.5 . . ?
C20 C19 C18 104.38(12) . . ?
C20 C19 H19 127.8 . . ?
C18 C19 H19 127.8 . . ?
N8 C20 C19 108.59(12) . . ?
N8 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
N9 C21 C22 110.83(15) . . ?
N9 C21 H21 124.6 . . ?
C22 C21 H21 124.6 . . ?
C23 C22 C21 104.71(14) . . ?
C23 C22 H22 127.6 . . ?
C21 C22 H22 127.6 . . ?
N10 C23 C22 108.88(14) . . ?
N10 C23 H23 125.6 . . ?
C22 C23 H23 125.6 . . ?
N11 C24 C25 108.83(15) . . ?
N11 C24 H24 125.6 . . ?
C25 C24 H24 125.6 . . ?
C24 C25 C26 104.53(14) . . ?
C24 C25 H25 127.7 . . ?
C26 C25 H25 127.7 . . ?
N12 C26 C25 110.86(15) . . ?
N12 C26 H26 124.6 . . ?
C25 C26 H26 124.6 . . ?
N2 B1 N5 108.43(10) . . ?
N2 B1 N3 109.98(10) . . ?
N5 B1 N3 110.24(10) . . ?
N2 B1 H1 109.4 . . ?
N5 B1 H1 109.4 . . ?
N3 B1 H1 109.4 . . ?
N8 B2 N10 108.42(11) . . ?
N8 B2 N11 109.75(11) . . ?
N10 B2 N11 110.95(11) . . ?
N8 B2 H2 109.2 . . ?
N10 B2 H2 109.2 . . ?
N11 B2 H2 109.2 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 H27 120.0 . . ?
C32 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C33 120.00(8) . . ?
C27 C32 C33 120.00(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32B C27B C28B 124.3(8) . . ?
C32B C27B H27B 117.8 . . ?
C28B C27B H27B 117.8 . . ?
C27B C28B C29B 118.7(9) . . ?
C27B C28B H28B 120.6 . . ?
C29B C28B H28B 120.6 . . ?
C30B C29B C28B 116.9(11) . . ?
C30B C29B H29B 121.6 . . ?
C28B C29B H29B 121.6 . . ?
C31B C30B C29B 123.1(11) . . ?
C31B C30B H30B 118.5 . . ?
C29B C30B H30B 118.5 . . ?
C32B C31B C30B 119.6(11) . . ?
C32B C31B H31B 120.2 . . ?
C30B C31B H31B 120.2 . . ?
C27B C32B C31B 117.4(9) . . ?
C27B C32B C33B 119.4(9) . . ?
C31B C32B C33B 123.2(10) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35 C34 C39 120.0 . . ?
C35 C34 H34 120.0 . . ?
C39 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.58(9) . . ?
C40 C39 C34 119.79(10) . . ?
C38 C39 C34 120.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 N2 C11 -0.35(14) . . . . ?
Gd1 N1 N2 C11 -177.36(8) . . . . ?
C9 N1 N2 B1 179.97(11) . . . . ?
Gd1 N1 N2 B1 2.95(15) . . . . ?
C12 N3 N4 C14 0.40(14) . . . . ?
B1 N3 N4 C14 -179.05(11) . . . . ?
C12 N3 N4 Gd1 -172.75(8) . . . . ?
B1 N3 N4 Gd1 7.80(14) . . . . ?
C15 N5 N6 C17 0.10(15) . . . . ?
B1 N5 N6 C17 178.44(12) . . . . ?
C15 N5 N6 Gd1 165.30(9) . . . . ?
B1 N5 N6 Gd1 -16.36(15) . . . . ?
C18 N7 N8 C20 0.18(15) . . . . ?
Gd1 N7 N8 C20 172.78(9) . . . . ?
C18 N7 N8 B2 178.83(12) . . . . ?
Gd1 N7 N8 B2 -8.58(16) . . . . ?
C21 N9 N10 C23 -0.33(16) . . . . ?
Gd1 N9 N10 C23 176.15(10) . . . . ?
C21 N9 N10 B2 -173.19(13) . . . . ?
Gd1 N9 N10 B2 3.29(17) . . . . ?
C24 N11 N12 C26 0.41(17) . . . . ?
B2 N11 N12 C26 -178.55(13) . . . . ?
C24 N11 N12 Gd1 176.31(11) . . . . ?
B2 N11 N12 Gd1 -2.65(17) . . . . ?
Gd1 O1 C2 C3 9.6(2) . . . . ?
Gd1 O1 C2 C1 -171.81(12) . . . . ?
O1 C2 C3 C4 -1.6(2) . . . . ?
C1 C2 C3 C4 179.87(15) . . . . ?
O1 C2 C3 C6 -179.07(13) . . . . ?
C1 C2 C3 C6 2.4(2) . . . . ?
Gd1 O2 C4 C3 5.8(2) . . . . ?
Gd1 O2 C4 C5 -174.75(11) . . . . ?
C2 C3 C4 O2 -5.5(2) . . . . ?
C6 C3 C4 O2 171.94(13) . . . . ?
C2 C3 C4 C5 175.07(14) . . . . ?
C6 C3 C4 C5 -7.5(2) . . . . ?
C2 C3 C6 C8 -93.0(2) . . . . ?
C4 C3 C6 C8 89.5(2) . . . . ?
C2 C3 C6 C7 88.08(19) . . . . ?
C4 C3 C6 C7 -89.45(19) . . . . ?
C8 C6 C7 C7 -0.3(3) . . . 2_656 ?
C3 C6 C7 C7 178.7(2) . . . 2_656 ?
C7 C6 C8 C8 0.2(4) . . . 2_656 ?
C3 C6 C8 C8 -178.7(3) . . . 2_656 ?
N2 N1 C9 C10 0.38(16) . . . . ?
Gd1 N1 C9 C10 177.09(9) . . . . ?
N1 C9 C10 C11 -0.27(17) . . . . ?
N1 N2 C11 C10 0.18(15) . . . . ?
B1 N2 C11 C10 179.84(12) . . . . ?
C9 C10 C11 N2 0.05(15) . . . . ?
N4 N3 C12 C13 -0.05(15) . . . . ?
B1 N3 C12 C13 179.34(12) . . . . ?
N3 C12 C13 C14 -0.29(16) . . . . ?
N3 N4 C14 C13 -0.59(15) . . . . ?
Gd1 N4 C14 C13 172.17(9) . . . . ?
C12 C13 C14 N4 0.55(16) . . . . ?
N6 N5 C15 C16 -0.01(17) . . . . ?
B1 N5 C15 C16 -178.24(13) . . . . ?
N5 C15 C16 C17 -0.08(19) . . . . ?
N5 N6 C17 C16 -0.15(17) . . . . ?
Gd1 N6 C17 C16 -163.38(11) . . . . ?
C15 C16 C17 N6 0.15(19) . . . . ?
N8 N7 C18 C19 -0.13(16) . . . . ?
Gd1 N7 C18 C19 -172.21(9) . . . . ?
N7 C18 C19 C20 0.04(17) . . . . ?
N7 N8 C20 C19 -0.16(16) . . . . ?
B2 N8 C20 C19 -178.66(14) . . . . ?
C18 C19 C20 N8 0.07(17) . . . . ?
N10 N9 C21 C22 0.20(18) . . . . ?
Gd1 N9 C21 C22 -175.95(11) . . . . ?
N9 C21 C22 C23 0.0(2) . . . . ?
N9 N10 C23 C22 0.34(18) . . . . ?
B2 N10 C23 C22 172.79(14) . . . . ?
C21 C22 C23 N10 -0.2(2) . . . . ?
N12 N11 C24 C25 -0.2(2) . . . . ?
B2 N11 C24 C25 178.70(15) . . . . ?
N11 C24 C25 C26 -0.2(2) . . . . ?
N11 N12 C26 C25 -0.51(18) . . . . ?
Gd1 N12 C26 C25 -176.22(11) . . . . ?
C24 C25 C26 N12 0.4(2) . . . . ?
C11 N2 B1 N5 -120.20(13) . . . . ?
N1 N2 B1 N5 59.42(14) . . . . ?
C11 N2 B1 N3 119.19(13) . . . . ?
N1 N2 B1 N3 -61.19(14) . . . . ?
C15 N5 B1 N2 126.59(13) . . . . ?
N6 N5 B1 N2 -51.45(14) . . . . ?
C15 N5 B1 N3 -112.97(14) . . . . ?
N6 N5 B1 N3 69.00(14) . . . . ?
C12 N3 B1 N2 -123.68(13) . . . . ?
N4 N3 B1 N2 55.65(14) . . . . ?
C12 N3 B1 N5 116.81(14) . . . . ?
N4 N3 B1 N5 -63.86(13) . . . . ?
C20 N8 B2 N10 122.62(15) . . . . ?
N7 N8 B2 N10 -55.74(16) . . . . ?
C20 N8 B2 N11 -116.05(15) . . . . ?
N7 N8 B2 N11 65.60(15) . . . . ?
C23 N10 B2 N8 -111.68(15) . . . . ?
N9 N10 B2 N8 59.87(16) . . . . ?
C23 N10 B2 N11 127.73(15) . . . . ?
N9 N10 B2 N11 -60.72(16) . . . . ?
C24 N11 B2 N8 121.63(16) . . . . ?
N12 N11 B2 N8 -59.62(16) . . . . ?
C24 N11 B2 N10 -118.57(16) . . . . ?
N12 N11 B2 N10 60.18(16) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 C32 C33 179.5(3) . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C27 C32 C33 -179.5(3) . . . . ?
C32B C27B C28B C29B 1.6(14) . . . . ?
C27B C28B C29B C30B -0.8(14) . . . . ?
C28B C29B C30B C31B -1.2(16) . . . . ?
C29B C30B C31B C32B 2.5(17) . . . . ?
C28B C27B C32B C31B -0.3(13) . . . . ?
C28B C27B C32B C33B -178.3(9) . . . . ?
C30B C31B C32B C27B -1.7(14) . . . . ?
C30B C31B C32B C33B 176.2(9) . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 -170.9(7) . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C35 C34 C39 C40 170.9(7) . . . . ?
C35 C34 C39 C38 0.0 . . . . ?

_refine_diff_density_max         1.082
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_LM170213c_0m
_database_code_depnum_ccdc_archive 'CCDC 1979788'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C52 H56 B4 Eu2 N24 O4), 3(C7 H8)'
_chemical_formula_sum            'C125 H136 B8 Eu4 N48 O8'
_chemical_formula_weight         3133.13

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      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                   7.8229(5)
_cell_length_b                   29.326(2)
_cell_length_c                   30.5001(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.385(3)
_cell_angle_gamma                90
_cell_volume                     6966.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9294
_cell_measurement_theta_min      2.4781
_cell_measurement_theta_max      28.2993

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             3156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.848
_shelx_estimated_absorpt_T_min   0.430
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2030
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            48561
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17067
_reflns_number_gt                11782
_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       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two toluene molecules are disordered. One in a general position, and the 
other is located atop an inversion center. The benzene rings of the molecule
in the general position were constrained to resemble an ideal hexagon with 
C-C bond distances of 1.39 Angstrom. All three disordered moieties were 
restrained to have similar geometries. Uij components of ADPs for disordered 
atoms closer to each other than 2.0 Angstrom were restrained to be similar. 
Subject to these conditions the occupancy ratio for the moleucle in the
general position refined to 0.514(6) to 0.514(6). 

Neighboring atoms N24 and C36 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)+(0.0387P)²+16.5722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17067
_refine_ls_number_parameters     942
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.016
_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 0.68455(3) 0.52528(2) 0.24166(2) 0.02145(6) Uani 1 1 d . . . . .
Eu4 Eu 0.92411(3) 0.25118(2) -0.02364(2) 0.01941(6) Uani 1 1 d . . . . .
O1 O 1.0420(4) 0.31640(10) 0.01029(11) 0.0270(7) Uani 1 1 d . . . . .
O2 O 0.7054(4) 0.30289(11) -0.01916(11) 0.0290(7) Uani 1 1 d . . . . .
O3 O 0.5366(4) 0.49303(11) 0.18047(11) 0.0296(7) Uani 1 1 d . . . . .
O4 O 0.8598(4) 0.52751(11) 0.18546(11) 0.0301(7) Uani 1 1 d . . . . .
N1 N 1.0322(5) 0.27921(13) -0.12844(12) 0.0247(8) Uani 1 1 d . . . . .
N2 N 1.0378(5) 0.29600(12) -0.08660(12) 0.0239(8) Uani 1 1 d . . . . .
N3 N 1.0551(5) 0.19438(12) -0.11588(12) 0.0244(8) Uani 1 1 d . . . . .
N4 N 1.0851(5) 0.19592(13) -0.07140(13) 0.0282(9) Uani 1 1 d . . . . .
N5 N 0.7649(5) 0.23075(13) -0.13248(12) 0.0244(8) Uani 1 1 d . . . . .
N6 N 0.7163(5) 0.24161(12) -0.09221(12) 0.0250(8) Uani 1 1 d . . . . .
N7 N 0.8587(5) 0.14530(13) 0.02132(14) 0.0301(9) Uani 1 1 d . . . . .
N8 N 0.8050(5) 0.17179(13) -0.01431(13) 0.0279(9) Uani 1 1 d . . . . .
N9 N 1.1471(5) 0.17854(14) 0.04940(13) 0.0289(9) Uani 1 1 d . . . . .
N10 N 1.1701(5) 0.21643(13) 0.02435(12) 0.0268(8) Uani 1 1 d . . . . .
N11 N 0.8801(5) 0.20449(15) 0.08032(14) 0.0343(10) Uani 1 1 d . . . . .
N12 N 0.8380(5) 0.24215(14) 0.05569(13) 0.0297(9) Uani 1 1 d . . . . .
N13 N 0.5247(5) 0.63483(13) 0.21900(13) 0.0277(9) Uani 1 1 d . . . . .
N14 N 0.5238(5) 0.59143(12) 0.20133(13) 0.0268(8) Uani 1 1 d . . . . .
N15 N 0.5388(5) 0.61807(13) 0.29992(13) 0.0278(9) Uani 1 1 d . . . . .
N16 N 0.5282(5) 0.57143(13) 0.29775(13) 0.0278(9) Uani 1 1 d . . . . .
N17 N 0.8087(5) 0.63713(12) 0.26476(13) 0.0259(8) Uani 1 1 d . . . . .
N18 N 0.8713(5) 0.59535(13) 0.25499(14) 0.0295(9) Uani 1 1 d . . . . .
N19 N 0.8033(5) 0.41422(13) 0.27412(14) 0.0300(9) Uani 1 1 d . . . . .
N20 N 0.8252(5) 0.44579(13) 0.24179(14) 0.0296(9) Uani 1 1 d . . . . .
N21 N 0.8211(5) 0.46797(14) 0.33846(13) 0.0307(9) Uani 1 1 d . . . . .
N22 N 0.8384(5) 0.50863(14) 0.31696(13) 0.0311(9) Uani 1 1 d . . . . .
N23 N 0.5337(5) 0.43955(14) 0.30479(14) 0.0329(10) Uani 1 1 d . . . . .
N24 N 0.4814(5) 0.47031(12) 0.27328(13) 0.0257(6) Uani 1 1 d . . . . .
C1 C 1.0984(6) 0.31009(16) -0.15457(17) 0.0320(11) Uani 1 1 d . . . . .
H1 H 1.108987 0.306383 -0.185141 0.038 Uiso 1 1 calc R U . . .
C2 C 1.1481(7) 0.34772(17) -0.13022(18) 0.0374(12) Uani 1 1 d . . . . .
H2 H 1.199281 0.374814 -0.139978 0.045 Uiso 1 1 calc R U . . .
C3 C 1.1072(6) 0.33754(16) -0.08811(17) 0.0308(11) Uani 1 1 d . . . . .
H3 H 1.125996 0.357446 -0.063560 0.037 Uiso 1 1 calc R U . . .
C4 C 1.1147(6) 0.15467(16) -0.13087(17) 0.0301(11) Uani 1 1 d . . . . .
H4 H 1.108762 0.145647 -0.160892 0.036 Uiso 1 1 calc R U . . .
C5 C 1.1844(7) 0.12974(16) -0.09630(18) 0.0344(12) Uani 1 1 d . . . . .
H5 H 1.235695 0.100416 -0.097007 0.041 Uiso 1 1 calc R U . . .
C6 C 1.1642(7) 0.15668(17) -0.05940(18) 0.0354(12) Uani 1 1 d . . . . .
H6 H 1.201337 0.148388 -0.029925 0.042 Uiso 1 1 calc R U . . .
C7 C 0.6255(6) 0.22170(16) -0.16009(16) 0.0294(10) Uani 1 1 d . . . . .
H7 H 0.626233 0.212913 -0.190048 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4823(6) 0.22714(17) -0.13824(17) 0.0320(11) Uani 1 1 d . . . . .
H8 H 0.365736 0.223268 -0.149455 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5454(6) 0.23956(16) -0.09611(17) 0.0301(11) Uani 1 1 d . . . . .
H9 H 0.475894 0.245826 -0.072910 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7978(7) 0.10237(18) 0.0143(2) 0.0416(13) Uani 1 1 d . . . . .
H10 H 0.816529 0.077579 0.034237 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7059(8) 0.10044(18) -0.0256(2) 0.0437(14) Uani 1 1 d . . . . .
H11 H 0.647826 0.074806 -0.038927 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7154(7) 0.14417(16) -0.04268(19) 0.0368(12) Uani 1 1 d . . . . .
H12 H 0.664793 0.153231 -0.070867 0.044 Uiso 1 1 calc R U . . .
C13 C 1.3005(7) 0.16034(19) 0.06298(18) 0.0382(12) Uani 1 1 d . . . . .
H13 H 1.319043 0.133915 0.080804 0.046 Uiso 1 1 calc R U . . .
C14 C 1.4259(7) 0.1864(2) 0.0467(2) 0.0426(13) Uani 1 1 d . . . . .
H14 H 1.546462 0.181611 0.050947 0.051 Uiso 1 1 calc R U . . .
C15 C 1.3406(6) 0.22090(18) 0.02306(17) 0.0343(11) Uani 1 1 d . . . . .
H15 H 1.394496 0.244456 0.008008 0.041 Uiso 1 1 calc R U . . .
C16 C 0.8365(7) 0.2114(2) 0.12179(18) 0.0430(14) Uani 1 1 d . . . . .
H16 H 0.854227 0.190373 0.145467 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7636(8) 0.2531(2) 0.12402(18) 0.0500(15) Uani 1 1 d . . . . .
H17 H 0.719173 0.266736 0.148821 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7678(7) 0.2715(2) 0.08231(17) 0.0397(13) Uani 1 1 d . . . . .
H18 H 0.726402 0.301002 0.073810 0.048 Uiso 1 1 calc R U . . .
C19 C 0.4341(7) 0.66238(18) 0.19028(18) 0.0372(12) Uani 1 1 d . . . . .
H19 H 0.416617 0.694083 0.194437 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3709(7) 0.63790(19) 0.15412(19) 0.0400(13) Uani 1 1 d . . . . .
H20 H 0.301389 0.648371 0.128914 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4327(7) 0.59390(18) 0.16306(17) 0.0333(11) Uani 1 1 d . . . . .
H21 H 0.411321 0.568731 0.143712 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4736(7) 0.63293(19) 0.33651(17) 0.0359(12) Uani 1 1 d . . . . .
H22 H 0.466740 0.663922 0.345249 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4186(7) 0.5964(2) 0.35915(17) 0.0387(13) Uani 1 1 d . . . . .
H23 H 0.367458 0.596467 0.386203 0.046 Uiso 1 1 calc R U . . .
C24 C 0.4549(7) 0.55896(19) 0.33333(17) 0.0374(12) Uani 1 1 d . . . . .
H24 H 0.430078 0.528260 0.340399 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9401(7) 0.66664(18) 0.27116(18) 0.0359(12) Uani 1 1 d . . . . .
H25 H 0.930813 0.697957 0.278545 0.043 Uiso 1 1 calc R U . . .
C26 C 1.0894(7) 0.6442(2) 0.26529(18) 0.0399(13) Uani 1 1 d . . . . .
H26 H 1.202543 0.656234 0.267681 0.048 Uiso 1 1 calc R U . . .
C27 C 1.0392(6) 0.60021(18) 0.25516(17) 0.0327(11) Uani 1 1 d . . . . .
H27 H 1.115598 0.576341 0.249064 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8612(7) 0.37300(18) 0.2615(2) 0.0423(13) Uani 1 1 d . . . . .
H28 H 0.859180 0.345587 0.278072 0.051 Uiso 1 1 calc R U . . .
C29 C 0.9225(9) 0.3773(2) 0.2216(2) 0.0503(15) Uani 1 1 d . . . . .
H29 H 0.971708 0.354157 0.204931 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8977(7) 0.42266(17) 0.21033(18) 0.0373(12) Uani 1 1 d . . . . .
H30 H 0.928143 0.435827 0.183687 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8901(7) 0.4711(2) 0.37988(18) 0.0431(13) Uani 1 1 d . . . . .
H31 H 0.892101 0.447531 0.401243 0.052 Uiso 1 1 calc R U . . .
C32 C 0.9579(9) 0.5140(2) 0.3868(2) 0.0527(16) Uani 1 1 d . . . . .
H32 H 1.016673 0.525802 0.413045 0.063 Uiso 1 1 calc R U . . .
C33 C 0.9208(8) 0.53615(19) 0.34669(18) 0.0398(13) Uani 1 1 d . . . . .
H33 H 0.950423 0.566900 0.341183 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3953(7) 0.4209(2) 0.3209(2) 0.0509(16) Uani 1 1 d . . . . .
H34 H 0.397775 0.398303 0.343238 0.061 Uiso 1 1 calc R U . . .
C35 C 0.2491(7) 0.4402(2) 0.2996(2) 0.0523(17) Uani 1 1 d . . . . .
H35 H 0.133370 0.434314 0.304857 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3110(6) 0.47157(15) 0.26710(16) 0.0257(6) Uani 1 1 d . . . . .
H36 H 0.243084 0.489212 0.245942 0.031 Uiso 1 1 calc R U . . .
C37 C 1.1233(7) 0.38508(18) 0.0455(2) 0.0450(14) Uani 1 1 d . . . . .
H37A H 1.237896 0.375608 0.038650 0.067 Uiso 1 1 calc R U . . .
H37B H 1.114440 0.381706 0.077210 0.067 Uiso 1 1 calc R U . . .
H37C H 1.104374 0.417051 0.037074 0.067 Uiso 1 1 calc R U . . .
C38 C 0.9893(6) 0.35558(16) 0.02035(15) 0.0272(10) Uani 1 1 d . . . . .
C39 C 0.8215(6) 0.37250(16) 0.01049(15) 0.0273(10) Uani 1 1 d . . . . .
C40 C 0.6892(6) 0.34483(17) -0.00989(16) 0.0314(11) Uani 1 1 d . . . . .
C41 C 0.5106(7) 0.36337(19) -0.0210(2) 0.0421(13) Uani 1 1 d . . . . .
H41A H 0.489830 0.367751 -0.052860 0.063 Uiso 1 1 calc R U . . .
H41B H 0.499426 0.392658 -0.006008 0.063 Uiso 1 1 calc R U . . .
H41C H 0.426498 0.341764 -0.011173 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7833(6) 0.42108(16) 0.02141(16) 0.0285(10) Uani 1 1 d . . . . .
C43 C 0.7673(7) 0.45433(17) -0.01102(17) 0.0363(12) Uani 1 1 d . . . . .
H43 H 0.779811 0.446166 -0.040687 0.044 Uiso 1 1 calc R U . . .
C44 C 0.7337(8) 0.49896(17) -0.00093(18) 0.0431(14) Uani 1 1 d . . . . .
H44 H 0.722118 0.521167 -0.023691 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7166(8) 0.51167(17) 0.04182(17) 0.0380(13) Uani 1 1 d . . . . .
H45 H 0.693993 0.542634 0.048380 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7322(6) 0.47969(15) 0.07546(15) 0.0271(10) Uani 1 1 d . . . . .
C47 C 0.7654(6) 0.43446(15) 0.06444(16) 0.0284(10) Uani 1 1 d . . . . .
H47 H 0.775929 0.412159 0.087124 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4188(7) 0.45824(19) 0.11559(17) 0.0362(12) Uani 1 1 d . . . . .
H48A H 0.349607 0.442107 0.135820 0.054 Uiso 1 1 calc R U . . .
H48B H 0.464844 0.436290 0.095514 0.054 Uiso 1 1 calc R U . . .
H48C H 0.346898 0.480558 0.098530 0.054 Uiso 1 1 calc R U . . .
C49 C 0.5653(6) 0.48256(15) 0.14164(15) 0.0266(10) Uani 1 1 d . . . . .
C50 C 0.7176(6) 0.49306(15) 0.12218(15) 0.0264(10) Uani 1 1 d . . . . .
C51 C 0.8562(6) 0.51599(15) 0.14542(16) 0.0267(10) Uani 1 1 d . . . . .
C52 C 1.0154(7) 0.5277(2) 0.12318(19) 0.0425(13) Uani 1 1 d . . . . .
H52A H 1.030719 0.505319 0.099999 0.064 Uiso 1 1 calc R U . . .
H52B H 1.115787 0.527138 0.144954 0.064 Uiso 1 1 calc R U . . .
H52C H 1.002805 0.558196 0.110157 0.064 Uiso 1 1 calc R U . . .
C53 C 1.3187(14) 0.3005(3) 0.1584(3) 0.067(2) Uani 0.514(6) 1 d DG U P A 1
C54 C 1.2712(14) 0.2763(3) 0.1945(3) 0.071(3) Uani 0.514(6) 1 d DG U P A 1
H54 H 1.217076 0.247394 0.190385 0.085 Uiso 0.514(6) 1 calc R U P A 1
C55 C 1.3029(15) 0.2943(4) 0.2366(3) 0.078(3) Uani 0.514(6) 1 d DG U P A 1
H55 H 1.270484 0.277716 0.261313 0.093 Uiso 0.514(6) 1 calc R U P A 1
C56 C 1.3821(14) 0.3365(4) 0.2427(3) 0.074(3) Uani 0.514(6) 1 d DG U P A 1
H56 H 1.403796 0.348856 0.271480 0.088 Uiso 0.514(6) 1 calc R U P A 1
C57 C 1.4296(14) 0.3608(3) 0.2066(4) 0.077(3) Uani 0.514(6) 1 d DG U P A 1
H57 H 1.483702 0.389674 0.210719 0.093 Uiso 0.514(6) 1 calc R U P A 1
C58 C 1.3979(14) 0.3428(3) 0.1645(3) 0.077(2) Uani 0.514(6) 1 d DG U P A 1
H58 H 1.430296 0.359353 0.139790 0.093 Uiso 0.514(6) 1 calc R U P A 1
C59 C 1.267(3) 0.2811(6) 0.1144(5) 0.082(4) Uani 0.514(6) 1 d D U P A 1
H59A H 1.144664 0.286683 0.106528 0.123 Uiso 0.514(6) 1 calc R U P A 1
H59B H 1.289142 0.248205 0.114820 0.123 Uiso 0.514(6) 1 calc R U P A 1
H59C H 1.333920 0.295598 0.092535 0.123 Uiso 0.514(6) 1 calc R U P A 1
C53B C 1.3066(13) 0.3061(4) 0.2058(3) 0.067(2) Uani 0.486(6) 1 d DG U P A 2
C54B C 1.2287(13) 0.2864(3) 0.1676(4) 0.067(3) Uani 0.486(6) 1 d DG U P A 2
H54B H 1.134751 0.266153 0.169038 0.080 Uiso 0.486(6) 1 calc R U P A 2
C55B C 1.2883(15) 0.2965(4) 0.1271(3) 0.078(3) Uani 0.486(6) 1 d DG U P A 2
H55B H 1.235025 0.283078 0.100985 0.093 Uiso 0.486(6) 1 calc R U P A 2
C56B C 1.4257(15) 0.3262(4) 0.1250(3) 0.078(3) Uani 0.486(6) 1 d DG U P A 2
H56B H 1.466408 0.333069 0.097360 0.094 Uiso 0.486(6) 1 calc R U P A 2
C57B C 1.5036(12) 0.3458(4) 0.1633(4) 0.080(3) Uani 0.486(6) 1 d DG U P A 2
H57B H 1.597520 0.366136 0.161788 0.096 Uiso 0.486(6) 1 calc R U P A 2
C58B C 1.4440(13) 0.3358(4) 0.2037(3) 0.077(2) Uani 0.486(6) 1 d DG U P A 2
H58B H 1.497249 0.349211 0.229842 0.092 Uiso 0.486(6) 1 calc R U P A 2
C59B C 1.244(2) 0.2961(6) 0.2491(5) 0.078(4) Uani 0.486(6) 1 d D U P A 2
H59D H 1.265549 0.322410 0.268666 0.117 Uiso 0.486(6) 1 calc R U P A 2
H59E H 1.303771 0.269352 0.262163 0.117 Uiso 0.486(6) 1 calc R U P A 2
H59F H 1.120032 0.289982 0.245160 0.117 Uiso 0.486(6) 1 calc R U P A 2
C60 C 0.3761(18) 0.0160(5) 0.0022(4) 0.054(3) Uani 0.5 1 d D U P B -1
C61 C 0.449(2) -0.0041(5) -0.0331(5) 0.055(3) Uani 0.5 1 d D U P B -1
H61 H 0.390320 -0.002116 -0.061789 0.066 Uiso 0.5 1 calc R U P B -1
C62 C 0.603(2) -0.0269(5) -0.0272(6) 0.070(3) Uani 0.5 1 d D U P B -1
H62 H 0.649009 -0.041322 -0.051394 0.084 Uiso 0.5 1 calc R U P B -1
C63 C 0.693(2) -0.0286(5) 0.0149(6) 0.071(4) Uani 0.5 1 d D U P B -1
H63 H 0.801117 -0.043695 0.019221 0.085 Uiso 0.5 1 calc R U P B -1
C64 C 0.6242(19) -0.0083(5) 0.0496(5) 0.066(3) Uani 0.5 1 d D U P B -1
H64 H 0.685826 -0.009194 0.077944 0.080 Uiso 0.5 1 calc R U P B -1
C65 C 0.4662(19) 0.0135(5) 0.0443(5) 0.054(3) Uani 0.5 1 d D U P B -1
H65 H 0.419122 0.026583 0.068960 0.065 Uiso 0.5 1 calc R U P B -1
C66 C 0.2081(19) 0.0389(5) -0.0023(5) 0.071(4) Uani 0.5 1 d D U P B -1
H66A H 0.185525 0.051033 -0.032201 0.106 Uiso 0.5 1 calc R U P B -1
H66B H 0.208513 0.064015 0.018977 0.106 Uiso 0.5 1 calc R U P B -1
H66C H 0.118247 0.017008 0.003430 0.106 Uiso 0.5 1 calc R U P B -1
B1 B 0.9563(7) 0.23253(18) -0.14174(17) 0.0251(11) Uani 1 1 d . . . . .
H1A H 0.964519 0.227741 -0.173936 0.030 Uiso 1 1 calc R U . . .
B2 B 0.9701(7) 0.1635(2) 0.0617(2) 0.0324(13) Uani 1 1 d . . . . .
H2A H 0.984694 0.139038 0.084650 0.039 Uiso 1 1 calc R U . . .
B3 B 0.6146(8) 0.64656(18) 0.26400(19) 0.0307(12) Uani 1 1 d . . . . .
H3A H 0.596777 0.679647 0.270063 0.037 Uiso 1 1 calc R U . . .
B4 B 0.7221(7) 0.42711(19) 0.3162(2) 0.0328(13) Uani 1 1 d . . . . .
H4A H 0.729800 0.400532 0.336840 0.039 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 O4 2.294(3) . ?
Eu1 O3 2.305(3) . ?
Eu1 N24 2.518(4) . ?
Eu1 N18 2.532(4) . ?
Eu1 N22 2.538(4) . ?
Eu1 N14 2.562(4) . ?
Eu1 N20 2.578(4) . ?
Eu1 N16 2.578(4) . ?
Eu4 O2 2.300(3) . ?
Eu4 O1 2.324(3) . ?
Eu4 N10 2.521(4) . ?
Eu4 N8 2.534(4) . ?
Eu4 N6 2.541(4) . ?
Eu4 N2 2.555(4) . ?
Eu4 N4 2.584(4) . ?
Eu4 N12 2.585(4) . ?
O1 C38 1.268(5) . ?
O2 C40 1.271(6) . ?
O3 C49 1.264(5) . ?
O4 C51 1.265(6) . ?
N1 C1 1.342(6) . ?
N1 N2 1.365(5) . ?
N1 B1 1.532(6) . ?
N2 C3 1.336(6) . ?
N3 C4 1.350(6) . ?
N3 N4 1.356(5) . ?
N3 B1 1.535(6) . ?
N4 C6 1.341(6) . ?
N5 C7 1.340(6) . ?
N5 N6 1.357(5) . ?
N5 B1 1.550(6) . ?
N6 C9 1.332(6) . ?
N7 C10 1.356(7) . ?
N7 N8 1.369(5) . ?
N7 B2 1.537(7) . ?
N8 C12 1.335(6) . ?
N9 C13 1.343(6) . ?
N9 N10 1.370(5) . ?
N9 B2 1.534(7) . ?
N10 C15 1.344(6) . ?
N11 C16 1.356(7) . ?
N11 N12 1.359(6) . ?
N11 B2 1.529(8) . ?
N12 C18 1.337(7) . ?
N13 C19 1.344(6) . ?
N13 N14 1.382(5) . ?
N13 B3 1.522(7) . ?
N14 C21 1.311(6) . ?
N15 C22 1.343(6) . ?
N15 N16 1.371(5) . ?
N15 B3 1.540(7) . ?
N16 C24 1.326(6) . ?
N17 C25 1.344(6) . ?
N17 N18 1.363(5) . ?
N17 B3 1.541(7) . ?
N18 C27 1.320(6) . ?
N19 C28 1.359(6) . ?
N19 N20 1.375(6) . ?
N19 B4 1.532(7) . ?
N20 C30 1.343(6) . ?
N21 C31 1.329(7) . ?
N21 N22 1.374(5) . ?
N21 B4 1.548(7) . ?
N22 C33 1.334(7) . ?
N23 C34 1.346(6) . ?
N23 N24 1.353(5) . ?
N23 B4 1.526(7) . ?
N24 C36 1.329(6) . ?
C1 C2 1.366(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.355(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.366(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.355(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.372(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(8) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.353(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.366(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.367(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.357(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.372(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.381(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.468(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.512(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.409(7) . ?
C39 C40 1.413(7) . ?
C39 C42 1.499(6) . ?
C40 C41 1.508(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.386(7) . ?
C42 C47 1.390(6) . ?
C43 C44 1.375(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.398(6) . ?
C46 C50 1.493(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.511(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.414(7) . ?
C50 C51 1.409(7) . ?
C51 C52 1.512(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 C59 1.480(13) . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C53B C54B 1.3900 . ?
C53B C58B 1.3900 . ?
C53B C59B 1.480(14) . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60 C61 1.395(12) . ?
C60 C65 1.407(13) . ?
C60 C66 1.471(15) . ?
C61 C62 1.380(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.405(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.369(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(13) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
B3 H3A 1.0000 . ?
B4 H4A 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
O4 Eu1 O3 72.34(11) . . ?
O4 Eu1 N24 138.35(12) . . ?
O3 Eu1 N24 76.14(12) . . ?
O4 Eu1 N18 73.77(12) . . ?
O3 Eu1 N18 134.55(13) . . ?
N24 Eu1 N18 146.45(13) . . ?
O4 Eu1 N22 114.57(13) . . ?
O3 Eu1 N22 144.40(13) . . ?
N24 Eu1 N22 78.04(13) . . ?
N18 Eu1 N22 78.08(13) . . ?
O4 Eu1 N14 85.44(12) . . ?
O3 Eu1 N14 74.66(12) . . ?
N24 Eu1 N14 111.69(12) . . ?
N18 Eu1 N14 73.29(13) . . ?
N22 Eu1 N14 138.55(13) . . ?
O4 Eu1 N20 75.05(12) . . ?
O3 Eu1 N20 79.16(13) . . ?
N24 Eu1 N20 72.84(12) . . ?
N18 Eu1 N20 119.60(13) . . ?
N22 Eu1 N20 70.03(13) . . ?
N14 Eu1 N20 151.11(13) . . ?
O4 Eu1 N16 146.59(12) . . ?
O3 Eu1 N16 121.29(12) . . ?
N24 Eu1 N16 74.12(12) . . ?
N18 Eu1 N16 76.70(13) . . ?
N22 Eu1 N16 73.42(13) . . ?
N14 Eu1 N16 71.29(12) . . ?
N20 Eu1 N16 134.65(12) . . ?
O2 Eu4 O1 72.38(11) . . ?
O2 Eu4 N10 139.78(12) . . ?
O1 Eu4 N10 79.90(12) . . ?
O2 Eu4 N8 108.41(12) . . ?
O1 Eu4 N8 147.24(12) . . ?
N10 Eu4 N8 80.32(13) . . ?
O2 Eu4 N6 72.52(12) . . ?
O1 Eu4 N6 130.84(12) . . ?
N10 Eu4 N6 145.86(12) . . ?
N8 Eu4 N6 77.14(12) . . ?
O2 Eu4 N2 91.08(12) . . ?
O1 Eu4 N2 76.10(12) . . ?
N10 Eu4 N2 110.11(12) . . ?
N8 Eu4 N2 135.63(12) . . ?
N6 Eu4 N2 71.29(12) . . ?
O2 Eu4 N4 148.39(12) . . ?
O1 Eu4 N4 124.96(12) . . ?
N10 Eu4 N4 71.81(12) . . ?
N8 Eu4 N4 71.99(13) . . ?
N6 Eu4 N4 76.99(12) . . ?
N2 Eu4 N4 71.13(12) . . ?
O2 Eu4 N12 75.60(13) . . ?
O1 Eu4 N12 78.16(12) . . ?
N10 Eu4 N12 70.54(13) . . ?
N8 Eu4 N12 70.73(13) . . ?
N6 Eu4 N12 123.79(12) . . ?
N2 Eu4 N12 153.61(12) . . ?
N4 Eu4 N12 130.30(13) . . ?
C38 O1 Eu4 136.8(3) . . ?
C40 O2 Eu4 137.9(3) . . ?
C49 O3 Eu1 137.6(3) . . ?
C51 O4 Eu1 138.9(3) . . ?
C1 N1 N2 109.3(4) . . ?
C1 N1 B1 127.4(4) . . ?
N2 N1 B1 123.2(3) . . ?
C3 N2 N1 105.9(4) . . ?
C3 N2 Eu4 131.8(3) . . ?
N1 N2 Eu4 122.3(3) . . ?
C4 N3 N4 109.6(4) . . ?
C4 N3 B1 128.9(4) . . ?
N4 N3 B1 121.4(3) . . ?
C6 N4 N3 106.1(4) . . ?
C6 N4 Eu4 128.4(3) . . ?
N3 N4 Eu4 122.5(3) . . ?
C7 N5 N6 109.5(4) . . ?
C7 N5 B1 129.4(4) . . ?
N6 N5 B1 121.0(4) . . ?
C9 N6 N5 105.8(4) . . ?
C9 N6 Eu4 129.6(3) . . ?
N5 N6 Eu4 124.0(3) . . ?
C10 N7 N8 108.9(4) . . ?
C10 N7 B2 127.8(4) . . ?
N8 N7 B2 123.3(4) . . ?
C12 N8 N7 105.9(4) . . ?
C12 N8 Eu4 131.4(3) . . ?
N7 N8 Eu4 121.5(3) . . ?
C13 N9 N10 109.5(4) . . ?
C13 N9 B2 127.7(4) . . ?
N10 N9 B2 122.6(4) . . ?
C15 N10 N9 106.1(4) . . ?
C15 N10 Eu4 130.5(3) . . ?
N9 N10 Eu4 121.3(3) . . ?
C16 N11 N12 109.0(5) . . ?
C16 N11 B2 128.9(5) . . ?
N12 N11 B2 122.0(4) . . ?
C18 N12 N11 106.3(4) . . ?
C18 N12 Eu4 131.3(3) . . ?
N11 N12 Eu4 122.0(3) . . ?
C19 N13 N14 108.4(4) . . ?
C19 N13 B3 128.5(4) . . ?
N14 N13 B3 123.0(4) . . ?
C21 N14 N13 106.2(4) . . ?
C21 N14 Eu1 132.1(3) . . ?
N13 N14 Eu1 121.7(3) . . ?
C22 N15 N16 109.8(4) . . ?
C22 N15 B3 128.1(4) . . ?
N16 N15 B3 122.2(4) . . ?
C24 N16 N15 105.3(4) . . ?
C24 N16 Eu1 131.8(3) . . ?
N15 N16 Eu1 121.7(3) . . ?
C25 N17 N18 108.9(4) . . ?
C25 N17 B3 128.7(4) . . ?
N18 N17 B3 122.1(4) . . ?
C27 N18 N17 106.3(4) . . ?
C27 N18 Eu1 130.3(3) . . ?
N17 N18 Eu1 123.4(3) . . ?
C28 N19 N20 109.2(4) . . ?
C28 N19 B4 129.2(4) . . ?
N20 N19 B4 121.6(4) . . ?
C30 N20 N19 105.2(4) . . ?
C30 N20 Eu1 131.6(3) . . ?
N19 N20 Eu1 121.9(3) . . ?
C31 N21 N22 110.1(4) . . ?
C31 N21 B4 127.8(4) . . ?
N22 N21 B4 122.0(4) . . ?
C33 N22 N21 105.3(4) . . ?
C33 N22 Eu1 131.0(3) . . ?
N21 N22 Eu1 122.6(3) . . ?
C34 N23 N24 109.3(4) . . ?
C34 N23 B4 127.8(4) . . ?
N24 N23 B4 122.9(4) . . ?
C36 N24 N23 110.6(4) . . ?
C36 N24 Eu1 126.0(3) . . ?
N23 N24 Eu1 122.6(3) . . ?
N1 C1 C2 109.2(4) . . ?
N1 C1 H1 125.4 . . ?
C2 C1 H1 125.4 . . ?
C1 C2 C3 104.6(4) . . ?
C1 C2 H2 127.7 . . ?
C3 C2 H2 127.7 . . ?
N2 C3 C2 111.0(4) . . ?
N2 C3 H3 124.5 . . ?
C2 C3 H3 124.5 . . ?
N3 C4 C5 109.2(4) . . ?
N3 C4 H4 125.4 . . ?
C5 C4 H4 125.4 . . ?
C4 C5 C6 104.7(4) . . ?
C4 C5 H5 127.6 . . ?
C6 C5 H5 127.6 . . ?
N4 C6 C5 110.5(5) . . ?
N4 C6 H6 124.8 . . ?
C5 C6 H6 124.8 . . ?
N5 C7 C8 109.1(4) . . ?
N5 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 104.3(4) . . ?
C7 C8 H8 127.9 . . ?
C9 C8 H8 127.9 . . ?
N6 C9 C8 111.3(4) . . ?
N6 C9 H9 124.4 . . ?
C8 C9 H9 124.4 . . ?
C11 C10 N7 109.2(5) . . ?
C11 C10 H10 125.4 . . ?
N7 C10 H10 125.4 . . ?
C10 C11 C12 104.8(5) . . ?
C10 C11 H11 127.6 . . ?
C12 C11 H11 127.6 . . ?
N8 C12 C11 111.1(5) . . ?
N8 C12 H12 124.4 . . ?
C11 C12 H12 124.4 . . ?
N9 C13 C14 108.4(5) . . ?
N9 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
C13 C14 C15 105.7(5) . . ?
C13 C14 H14 127.2 . . ?
C15 C14 H14 127.2 . . ?
N10 C15 C14 110.2(5) . . ?
N10 C15 H15 124.9 . . ?
C14 C15 H15 124.9 . . ?
C17 C16 N11 109.0(5) . . ?
C17 C16 H16 125.5 . . ?
N11 C16 H16 125.5 . . ?
C16 C17 C18 105.1(5) . . ?
C16 C17 H17 127.5 . . ?
C18 C17 H17 127.5 . . ?
N12 C18 C17 110.6(5) . . ?
N12 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
N13 C19 C20 109.8(5) . . ?
N13 C19 H19 125.1 . . ?
C20 C19 H19 125.1 . . ?
C19 C20 C21 103.6(5) . . ?
C19 C20 H20 128.2 . . ?
C21 C20 H20 128.2 . . ?
N14 C21 C20 112.0(5) . . ?
N14 C21 H21 124.0 . . ?
C20 C21 H21 124.0 . . ?
N15 C22 C23 109.1(5) . . ?
N15 C22 H22 125.4 . . ?
C23 C22 H22 125.4 . . ?
C22 C23 C24 104.0(4) . . ?
C22 C23 H23 128.0 . . ?
C24 C23 H23 128.0 . . ?
N16 C24 C23 111.8(5) . . ?
N16 C24 H24 124.1 . . ?
C23 C24 H24 124.1 . . ?
N17 C25 C26 108.8(5) . . ?
N17 C25 H25 125.6 . . ?
C26 C25 H25 125.6 . . ?
C25 C26 C27 104.6(5) . . ?
C25 C26 H26 127.7 . . ?
C27 C26 H26 127.7 . . ?
N18 C27 C26 111.4(5) . . ?
N18 C27 H27 124.3 . . ?
C26 C27 H27 124.3 . . ?
C29 C28 N19 109.1(5) . . ?
C29 C28 H28 125.5 . . ?
N19 C28 H28 125.5 . . ?
C28 C29 C30 105.0(5) . . ?
C28 C29 H29 127.5 . . ?
C30 C29 H29 127.5 . . ?
N20 C30 C29 111.6(5) . . ?
N20 C30 H30 124.2 . . ?
C29 C30 H30 124.2 . . ?
N21 C31 C32 109.1(5) . . ?
N21 C31 H31 125.4 . . ?
C32 C31 H31 125.4 . . ?
C31 C32 C33 104.3(5) . . ?
C31 C32 H32 127.9 . . ?
C33 C32 H32 127.9 . . ?
N22 C33 C32 111.2(5) . . ?
N22 C33 H33 124.4 . . ?
C32 C33 H33 124.4 . . ?
N23 C34 C35 108.8(5) . . ?
N23 C34 H34 125.6 . . ?
C35 C34 H34 125.6 . . ?
C34 C35 C36 105.2(4) . . ?
C34 C35 H35 127.4 . . ?
C36 C35 H35 127.4 . . ?
N24 C36 C35 106.1(4) . . ?
N24 C36 H36 127.0 . . ?
C35 C36 H36 127.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 125.8(4) . . ?
O1 C38 C37 114.6(4) . . ?
C39 C38 C37 119.6(4) . . ?
C38 C39 C40 121.4(4) . . ?
C38 C39 C42 119.2(4) . . ?
C40 C39 C42 119.4(4) . . ?
O2 C40 C39 124.7(5) . . ?
O2 C40 C41 114.1(4) . . ?
C39 C40 C41 121.1(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 117.7(4) . . ?
C43 C42 C39 121.1(4) . . ?
C47 C42 C39 121.2(4) . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 120.5(5) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 118.0(4) . . ?
C45 C46 C50 121.3(4) . . ?
C47 C46 C50 120.7(4) . . ?
C42 C47 C46 122.2(4) . . ?
C42 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 C49 C50 124.9(4) . . ?
O3 C49 C48 114.5(4) . . ?
C50 C49 C48 120.6(4) . . ?
C51 C50 C49 122.1(4) . . ?
C51 C50 C46 118.8(4) . . ?
C49 C50 C46 119.1(4) . . ?
O4 C51 C50 124.0(4) . . ?
O4 C51 C52 115.4(4) . . ?
C50 C51 C52 120.6(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 C59 116.9(9) . . ?
C58 C53 C59 122.9(9) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54B C53B C58B 120.0 . . ?
C54B C53B C59B 120.7(10) . . ?
C58B C53B C59B 119.3(10) . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C57B C58B C53B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C53B C58B H58B 120.0 . . ?
C53B C59B H59D 109.5 . . ?
C53B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C53B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C61 C60 C65 118.4(11) . . ?
C61 C60 C66 123.1(13) . . ?
C65 C60 C66 118.5(12) . . ?
C62 C61 C60 121.3(12) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 119.7(14) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 119.3(15) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 121.5(14) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C60 119.7(13) . . ?
C64 C65 H65 120.1 . . ?
C60 C65 H65 120.1 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 B1 N3 110.6(4) . . ?
N1 B1 N5 109.8(4) . . ?
N3 B1 N5 109.3(4) . . ?
N1 B1 H1A 109.1 . . ?
N3 B1 H1A 109.1 . . ?
N5 B1 H1A 109.1 . . ?
N11 B2 N9 108.8(4) . . ?
N11 B2 N7 108.9(4) . . ?
N9 B2 N7 111.1(4) . . ?
N11 B2 H2A 109.3 . . ?
N9 B2 H2A 109.3 . . ?
N7 B2 H2A 109.3 . . ?
N13 B3 N15 110.1(4) . . ?
N13 B3 N17 110.1(4) . . ?
N15 B3 N17 109.7(4) . . ?
N13 B3 H3A 109.0 . . ?
N15 B3 H3A 109.0 . . ?
N17 B3 H3A 109.0 . . ?
N23 B4 N19 109.6(4) . . ?
N23 B4 N21 110.3(4) . . ?
N19 B4 N21 109.2(4) . . ?
N23 B4 H4A 109.2 . . ?
N19 B4 H4A 109.2 . . ?
N21 B4 H4A 109.2 . . ?

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
C1 N1 N2 C3 0.4(5) . . . . ?
B1 N1 N2 C3 -178.2(4) . . . . ?
C1 N1 N2 Eu4 179.3(3) . . . . ?
B1 N1 N2 Eu4 0.6(5) . . . . ?
C4 N3 N4 C6 0.1(5) . . . . ?
B1 N3 N4 C6 176.5(4) . . . . ?
C4 N3 N4 Eu4 -161.6(3) . . . . ?
B1 N3 N4 Eu4 14.8(5) . . . . ?
C7 N5 N6 C9 -0.8(5) . . . . ?
B1 N5 N6 C9 176.0(4) . . . . ?
C7 N5 N6 Eu4 171.0(3) . . . . ?
B1 N5 N6 Eu4 -12.1(5) . . . . ?
C10 N7 N8 C12 -1.3(5) . . . . ?
B2 N7 N8 C12 178.8(5) . . . . ?
C10 N7 N8 Eu4 -169.6(3) . . . . ?
B2 N7 N8 Eu4 10.4(6) . . . . ?
C13 N9 N10 C15 -0.1(5) . . . . ?
B2 N9 N10 C15 175.5(5) . . . . ?
C13 N9 N10 Eu4 164.8(3) . . . . ?
B2 N9 N10 Eu4 -19.5(6) . . . . ?
C16 N11 N12 C18 -0.5(5) . . . . ?
B2 N11 N12 C18 -177.8(5) . . . . ?
C16 N11 N12 Eu4 172.9(3) . . . . ?
B2 N11 N12 Eu4 -4.4(6) . . . . ?
C19 N13 N14 C21 -0.5(5) . . . . ?
B3 N13 N14 C21 178.8(4) . . . . ?
C19 N13 N14 Eu1 178.5(3) . . . . ?
B3 N13 N14 Eu1 -2.2(6) . . . . ?
C22 N15 N16 C24 0.4(5) . . . . ?
B3 N15 N16 C24 -179.0(5) . . . . ?
C22 N15 N16 Eu1 -168.7(3) . . . . ?
B3 N15 N16 Eu1 11.8(6) . . . . ?
C25 N17 N18 C27 -0.6(5) . . . . ?
B3 N17 N18 C27 174.9(4) . . . . ?
C25 N17 N18 Eu1 178.2(3) . . . . ?
B3 N17 N18 Eu1 -6.3(6) . . . . ?
C28 N19 N20 C30 -0.4(5) . . . . ?
B4 N19 N20 C30 -179.6(4) . . . . ?
C28 N19 N20 Eu1 167.8(3) . . . . ?
B4 N19 N20 Eu1 -11.3(6) . . . . ?
C31 N21 N22 C33 0.4(6) . . . . ?
B4 N21 N22 C33 176.4(5) . . . . ?
C31 N21 N22 Eu1 -169.2(3) . . . . ?
B4 N21 N22 Eu1 6.9(6) . . . . ?
C34 N23 N24 C36 -1.9(6) . . . . ?
B4 N23 N24 C36 174.1(5) . . . . ?
C34 N23 N24 Eu1 168.7(4) . . . . ?
B4 N23 N24 Eu1 -15.2(6) . . . . ?
N2 N1 C1 C2 -0.2(6) . . . . ?
B1 N1 C1 C2 178.4(5) . . . . ?
N1 C1 C2 C3 -0.2(6) . . . . ?
N1 N2 C3 C2 -0.6(6) . . . . ?
Eu4 N2 C3 C2 -179.2(3) . . . . ?
C1 C2 C3 N2 0.5(6) . . . . ?
N4 N3 C4 C5 0.0(5) . . . . ?
B1 N3 C4 C5 -176.0(5) . . . . ?
N3 C4 C5 C6 -0.2(6) . . . . ?
N3 N4 C6 C5 -0.3(6) . . . . ?
Eu4 N4 C6 C5 160.0(3) . . . . ?
C4 C5 C6 N4 0.3(6) . . . . ?
N6 N5 C7 C8 0.8(5) . . . . ?
B1 N5 C7 C8 -175.7(4) . . . . ?
N5 C7 C8 C9 -0.5(5) . . . . ?
N5 N6 C9 C8 0.5(5) . . . . ?
Eu4 N6 C9 C8 -170.7(3) . . . . ?
C7 C8 C9 N6 0.0(6) . . . . ?
N8 N7 C10 C11 0.4(6) . . . . ?
B2 N7 C10 C11 -179.6(5) . . . . ?
N7 C10 C11 C12 0.6(7) . . . . ?
N7 N8 C12 C11 1.6(6) . . . . ?
Eu4 N8 C12 C11 168.4(4) . . . . ?
C10 C11 C12 N8 -1.4(7) . . . . ?
N10 N9 C13 C14 0.0(6) . . . . ?
B2 N9 C13 C14 -175.4(5) . . . . ?
N9 C13 C14 C15 0.2(7) . . . . ?
N9 N10 C15 C14 0.2(6) . . . . ?
Eu4 N10 C15 C14 -162.8(4) . . . . ?
C13 C14 C15 N10 -0.3(6) . . . . ?
N12 N11 C16 C17 1.0(6) . . . . ?
B2 N11 C16 C17 178.1(5) . . . . ?
N11 C16 C17 C18 -1.1(7) . . . . ?
N11 N12 C18 C17 -0.2(6) . . . . ?
Eu4 N12 C18 C17 -172.8(4) . . . . ?
C16 C17 C18 N12 0.8(7) . . . . ?
N14 N13 C19 C20 0.9(6) . . . . ?
B3 N13 C19 C20 -178.4(5) . . . . ?
N13 C19 C20 C21 -0.9(6) . . . . ?
N13 N14 C21 C20 -0.1(6) . . . . ?
Eu1 N14 C21 C20 -178.9(3) . . . . ?
C19 C20 C21 N14 0.6(6) . . . . ?
N16 N15 C22 C23 0.0(6) . . . . ?
B3 N15 C22 C23 179.3(5) . . . . ?
N15 C22 C23 C24 -0.3(6) . . . . ?
N15 N16 C24 C23 -0.6(6) . . . . ?
Eu1 N16 C24 C23 167.0(4) . . . . ?
C22 C23 C24 N16 0.6(6) . . . . ?
N18 N17 C25 C26 0.4(6) . . . . ?
B3 N17 C25 C26 -174.7(5) . . . . ?
N17 C25 C26 C27 0.0(6) . . . . ?
N17 N18 C27 C26 0.6(6) . . . . ?
Eu1 N18 C27 C26 -178.1(3) . . . . ?
C25 C26 C27 N18 -0.4(6) . . . . ?
N20 N19 C28 C29 0.6(6) . . . . ?
B4 N19 C28 C29 179.7(5) . . . . ?
N19 C28 C29 C30 -0.6(7) . . . . ?
N19 N20 C30 C29 0.1(6) . . . . ?
Eu1 N20 C30 C29 -166.6(4) . . . . ?
C28 C29 C30 N20 0.3(7) . . . . ?
N22 N21 C31 C32 -1.0(6) . . . . ?
B4 N21 C31 C32 -176.7(5) . . . . ?
N21 C31 C32 C33 1.1(7) . . . . ?
N21 N22 C33 C32 0.3(6) . . . . ?
Eu1 N22 C33 C32 168.7(4) . . . . ?
C31 C32 C33 N22 -0.9(7) . . . . ?
N24 N23 C34 C35 -0.3(7) . . . . ?
B4 N23 C34 C35 -176.1(6) . . . . ?
N23 C34 C35 C36 2.2(8) . . . . ?
N23 N24 C36 C35 3.2(6) . . . . ?
Eu1 N24 C36 C35 -167.1(4) . . . . ?
C34 C35 C36 N24 -3.3(7) . . . . ?
Eu4 O1 C38 C39 -2.9(8) . . . . ?
Eu4 O1 C38 C37 176.4(4) . . . . ?
O1 C38 C39 C40 4.3(8) . . . . ?
C37 C38 C39 C40 -175.0(5) . . . . ?
O1 C38 C39 C42 -175.0(4) . . . . ?
C37 C38 C39 C42 5.8(7) . . . . ?
Eu4 O2 C40 C39 -13.7(8) . . . . ?
Eu4 O2 C40 C41 168.6(4) . . . . ?
C38 C39 C40 O2 3.4(8) . . . . ?
C42 C39 C40 O2 -177.4(4) . . . . ?
C38 C39 C40 C41 -179.1(5) . . . . ?
C42 C39 C40 C41 0.2(7) . . . . ?
C38 C39 C42 C43 103.0(6) . . . . ?
C40 C39 C42 C43 -76.3(6) . . . . ?
C38 C39 C42 C47 -76.0(6) . . . . ?
C40 C39 C42 C47 104.7(6) . . . . ?
C47 C42 C43 C44 -0.5(8) . . . . ?
C39 C42 C43 C44 -179.4(5) . . . . ?
C42 C43 C44 C45 0.6(9) . . . . ?
C43 C44 C45 C46 -0.3(9) . . . . ?
C44 C45 C46 C47 -0.1(8) . . . . ?
C44 C45 C46 C50 178.8(5) . . . . ?
C43 C42 C47 C46 0.0(8) . . . . ?
C39 C42 C47 C46 179.0(5) . . . . ?
C45 C46 C47 C42 0.2(8) . . . . ?
C50 C46 C47 C42 -178.6(5) . . . . ?
Eu1 O3 C49 C50 -5.9(8) . . . . ?
Eu1 O3 C49 C48 175.8(3) . . . . ?
O3 C49 C50 C51 1.4(8) . . . . ?
C48 C49 C50 C51 179.5(4) . . . . ?
O3 C49 C50 C46 -178.3(4) . . . . ?
C48 C49 C50 C46 -0.2(7) . . . . ?
C45 C46 C50 C51 -75.3(7) . . . . ?
C47 C46 C50 C51 103.5(6) . . . . ?
C45 C46 C50 C49 104.4(6) . . . . ?
C47 C46 C50 C49 -76.7(6) . . . . ?
Eu1 O4 C51 C50 -2.9(8) . . . . ?
Eu1 O4 C51 C52 178.2(4) . . . . ?
C49 C50 C51 O4 2.7(7) . . . . ?
C46 C50 C51 O4 -177.6(4) . . . . ?
C49 C50 C51 C52 -178.5(5) . . . . ?
C46 C50 C51 C52 1.2(7) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C59 C53 C54 C55 -174.8(12) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C59 C53 C58 C57 174.5(13) . . . . ?
C58B C53B C54B C55B 0.0 . . . . ?
C59B C53B C54B C55B 179.4(11) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C53B 0.0 . . . . ?
C54B C53B C58B C57B 0.0 . . . . ?
C59B C53B C58B C57B -179.4(11) . . . . ?
C65 C60 C61 C62 1(2) . . . . ?
C66 C60 C61 C62 -177.3(13) . . . . ?
C60 C61 C62 C63 -2(2) . . . . ?
C61 C62 C63 C64 1(2) . . . . ?
C62 C63 C64 C65 1(2) . . . . ?
C63 C64 C65 C60 -1.7(19) . . . . ?
C61 C60 C65 C64 1(2) . . . . ?
C66 C60 C65 C64 179.4(13) . . . . ?
C1 N1 B1 N3 120.7(5) . . . . ?
N2 N1 B1 N3 -60.9(5) . . . . ?
C1 N1 B1 N5 -118.6(5) . . . . ?
N2 N1 B1 N5 59.7(5) . . . . ?
C4 N3 B1 N1 -133.6(5) . . . . ?
N4 N3 B1 N1 50.8(5) . . . . ?
C4 N3 B1 N5 105.5(5) . . . . ?
N4 N3 B1 N5 -70.1(5) . . . . ?
C7 N5 B1 N1 123.4(5) . . . . ?
N6 N5 B1 N1 -52.7(5) . . . . ?
C7 N5 B1 N3 -115.1(5) . . . . ?
N6 N5 B1 N3 68.7(5) . . . . ?
C16 N11 B2 N9 -113.6(5) . . . . ?
N12 N11 B2 N9 63.1(6) . . . . ?
C16 N11 B2 N7 125.1(5) . . . . ?
N12 N11 B2 N7 -58.2(6) . . . . ?
C13 N9 B2 N11 125.1(5) . . . . ?
N10 N9 B2 N11 -49.7(6) . . . . ?
C13 N9 B2 N7 -115.0(6) . . . . ?
N10 N9 B2 N7 70.2(6) . . . . ?
C10 N7 B2 N11 -124.4(5) . . . . ?
N8 N7 B2 N11 55.6(6) . . . . ?
C10 N7 B2 N9 115.7(5) . . . . ?
N8 N7 B2 N9 -64.3(6) . . . . ?
C19 N13 B3 N15 119.5(5) . . . . ?
N14 N13 B3 N15 -59.7(6) . . . . ?
C19 N13 B3 N17 -119.5(5) . . . . ?
N14 N13 B3 N17 61.3(6) . . . . ?
C22 N15 B3 N13 -125.8(5) . . . . ?
N16 N15 B3 N13 53.6(6) . . . . ?
C22 N15 B3 N17 113.0(5) . . . . ?
N16 N15 B3 N17 -67.7(6) . . . . ?
C25 N17 B3 N13 118.0(5) . . . . ?
N18 N17 B3 N13 -56.5(6) . . . . ?
C25 N17 B3 N15 -120.8(5) . . . . ?
N18 N17 B3 N15 64.7(6) . . . . ?
C34 N23 B4 N19 123.5(6) . . . . ?
N24 N23 B4 N19 -51.7(6) . . . . ?
C34 N23 B4 N21 -116.2(6) . . . . ?
N24 N23 B4 N21 68.6(6) . . . . ?
C28 N19 B4 N23 -112.3(6) . . . . ?
N20 N19 B4 N23 66.7(6) . . . . ?
C28 N19 B4 N21 126.8(5) . . . . ?
N20 N19 B4 N21 -54.2(6) . . . . ?
C31 N21 B4 N23 112.6(6) . . . . ?
N22 N21 B4 N23 -62.7(6) . . . . ?
C31 N21 B4 N19 -126.9(5) . . . . ?
N22 N21 B4 N19 57.7(6) . . . . ?

_refine_diff_density_max         1.756
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_lm310218b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1979791'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H56 B4 Gd2 N24 O4, C7 H14'
_chemical_formula_sum            'C59 H70 B4 Gd2 N24 O4'
_chemical_formula_weight         1537.13

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'
Gd Gd -0.1653 3.9035 '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                   15.4419(6)
_cell_length_b                   15.4442(6)
_cell_length_c                   16.9108(7)
_cell_angle_alpha                75.8661(14)
_cell_angle_beta                 79.6313(14)
_cell_angle_gamma                74.4742(12)
_cell_volume                     3739.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9205
_cell_measurement_theta_min      3.0029
_cell_measurement_theta_max      34.2941

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.816
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77095
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.230
_diffrn_reflns_theta_max         35.233
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             26980
_reflns_number_gt                19022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2017/1 (Sheldrick, 2017), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The CH2-CH2 bonds of an ill-defined methyl cyclohexane molecule were 
restrained to be similar to each other. The C-CH3 bond length was 
restrained to a target value of 1.53(2) Angstrom, and the C(ortho) to 
C(methyl) distances were restrained to be similar. ADPs were subjected 
to a rigid bond restraint. 

The structure contains solvent accessible channels of 533  Ang3 combined. 
The residual electron density in these channels is highly disordered and 
no model could be developed that is commensurate with the known solvents 
present (methyl cyclohexane, heptane and methylene chloride). The res and 
hkl files were instead corrected for using reverse Fourier transform 
methods using the SQUEEZE routine (P. van der Sluis & A.L. Spek (1990). 
Acta Cryst. A46, 194-201) as implemented in the program Platon. The 
resultant files were used in the further refinement. (The FAB file with 
details of the Squeeze results is appended to this cif file). The Squeeze 
procedure corrected for 130 electrons within the solvent accessible voids.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+3.1711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00190(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         26980
_refine_ls_number_parameters     845
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1070
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.008
_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
Gd1 Gd 0.10731(2) 0.20055(2) 0.01209(2) 0.02945(4) Uani 1 1 d . . . . .
Gd2 Gd -0.51172(2) 0.61333(2) -0.27600(2) 0.03262(4) Uani 1 1 d . . . . .
O1 O 0.08797(13) 0.27293(15) -0.12214(13) 0.0370(4) Uani 1 1 d . . . . .
O2 O -0.00481(13) 0.14950(14) -0.02311(13) 0.0363(4) Uani 1 1 d . . . . .
O3 O -0.35794(14) 0.57515(16) -0.31827(15) 0.0444(5) Uani 1 1 d . . . . .
O4 O -0.46752(13) 0.45459(14) -0.25820(13) 0.0384(4) Uani 1 1 d . . . . .
N1 N 0.26332(15) 0.22153(17) -0.04582(16) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.34064(16) 0.15368(18) -0.03719(17) 0.0393(6) Uani 1 1 d . . . . .
N3 N 0.19302(16) 0.07292(17) -0.06567(16) 0.0377(5) Uani 1 1 d . . . . .
N4 N 0.28137(17) 0.02869(17) -0.06108(17) 0.0396(6) Uani 1 1 d . . . . .
N5 N 0.20724(17) 0.07446(17) 0.10844(17) 0.0388(5) Uani 1 1 d . . . . .
N6 N 0.29435(18) 0.03400(18) 0.08353(18) 0.0422(6) Uani 1 1 d . . . . .
N7 N 0.15168(16) 0.27993(17) 0.11053(15) 0.0348(5) Uani 1 1 d . . . . .
N8 N 0.09091(16) 0.31987(17) 0.16774(16) 0.0366(5) Uani 1 1 d . . . . .
N9 N -0.01257(16) 0.34922(17) 0.02001(16) 0.0358(5) Uani 1 1 d . . . . .
N10 N -0.04631(16) 0.37790(17) 0.09253(16) 0.0366(5) Uani 1 1 d . . . . .
N11 N 0.00170(16) 0.17052(17) 0.14187(16) 0.0367(5) Uani 1 1 d . . . . .
N12 N -0.02937(16) 0.22878(18) 0.19499(16) 0.0375(5) Uani 1 1 d . . . . .
N13 N -0.49625(19) 0.6175(2) -0.42988(16) 0.0446(6) Uani 1 1 d . . . . .
N14 N -0.5694(2) 0.6394(2) -0.47215(17) 0.0480(7) Uani 1 1 d . . . . .
N15 N -0.64611(17) 0.56404(19) -0.29801(16) 0.0400(6) Uani 1 1 d . . . . .
N16 N -0.69434(18) 0.6006(2) -0.36279(18) 0.0462(6) Uani 1 1 d . . . . .
N17 N -0.61715(18) 0.76127(18) -0.34657(16) 0.0418(6) Uani 1 1 d . . . . .
N18 N -0.67059(19) 0.7619(2) -0.40296(17) 0.0463(6) Uani 1 1 d . . . . .
N19 N -0.45898(18) 0.74337(19) -0.25334(18) 0.0446(6) Uani 1 1 d . . . . .
N20 N -0.47628(17) 0.77217(18) -0.18057(18) 0.0433(6) Uani 1 1 d . . . . .
N21 N -0.61538(17) 0.71311(17) -0.10976(16) 0.0380(5) Uani 1 1 d . . . . .
N22 N -0.63327(16) 0.67291(18) -0.16679(15) 0.0364(5) Uani 1 1 d . . . . .
N23 N -0.45970(17) 0.61839(18) -0.08542(16) 0.0385(5) Uani 1 1 d . . . . .
N24 N -0.44809(17) 0.56153(18) -0.13816(16) 0.0379(5) Uani 1 1 d . . . . .
C1 C 0.2894(2) 0.2971(2) -0.0873(2) 0.0421(7) Uani 1 1 d . . . . .
H1 H 0.249223 0.355233 -0.102280 0.051 Uiso 1 1 calc R U . . .
C2 C 0.3832(2) 0.2803(3) -0.1058(2) 0.0511(8) Uani 1 1 d . . . . .
H2 H 0.418611 0.322511 -0.134683 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4124(2) 0.1890(3) -0.0728(2) 0.0494(8) Uani 1 1 d . . . . .
H3 H 0.473902 0.155646 -0.074692 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1672(2) 0.0422(2) -0.1231(2) 0.0413(7) Uani 1 1 d . . . . .
H4 H 0.108358 0.061712 -0.139843 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2376(2) -0.0217(2) -0.1549(2) 0.0503(8) Uani 1 1 d . . . . .
H5 H 0.236714 -0.054008 -0.195768 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3088(2) -0.0279(2) -0.1141(2) 0.0484(8) Uani 1 1 d . . . . .
H6 H 0.367763 -0.066053 -0.122112 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1927(2) 0.0423(2) 0.1893(2) 0.0469(7) Uani 1 1 d . . . . .
H7 H 0.137516 0.059838 0.223020 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2698(3) -0.0204(3) 0.2174(3) 0.0562(9) Uani 1 1 d . . . . .
H8 H 0.277233 -0.053852 0.271876 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3327(3) -0.0233(3) 0.1489(2) 0.0535(9) Uani 1 1 d . . . . .
H9 H 0.393113 -0.059445 0.147580 0.064 Uiso 1 1 calc R U . . .
C10 C 0.23295(19) 0.2878(2) 0.1222(2) 0.0396(6) Uani 1 1 d . . . . .
H10 H 0.288636 0.265157 0.091288 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2248(2) 0.3333(2) 0.1853(2) 0.0459(7) Uani 1 1 d . . . . .
H11 H 0.271595 0.347971 0.205287 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1332(2) 0.3525(2) 0.2126(2) 0.0447(7) Uani 1 1 d . . . . .
H12 H 0.104998 0.383550 0.255930 0.054 Uiso 1 1 calc R U . . .
C13 C -0.0575(2) 0.4126(2) -0.0375(2) 0.0394(6) Uani 1 1 d . . . . .
H13 H -0.047966 0.410797 -0.094240 0.047 Uiso 1 1 calc R U . . .
C14 C -0.1200(2) 0.4812(2) -0.0034(2) 0.0449(7) Uani 1 1 d . . . . .
H14 H -0.160242 0.533253 -0.030906 0.054 Uiso 1 1 calc R U . . .
C15 C -0.1106(2) 0.4567(2) 0.0790(2) 0.0417(7) Uani 1 1 d . . . . .
H15 H -0.143816 0.489816 0.119637 0.050 Uiso 1 1 calc R U . . .
C16 C -0.0811(2) 0.1899(3) 0.2597(2) 0.0478(8) Uani 1 1 d . . . . .
H16 H -0.111038 0.216736 0.305143 0.057 Uiso 1 1 calc R U . . .
C17 C -0.0836(2) 0.1052(3) 0.2492(2) 0.0502(8) Uani 1 1 d . . . . .
H17 H -0.113889 0.062087 0.285619 0.060 Uiso 1 1 calc R U . . .
C18 C -0.0327(2) 0.0961(2) 0.1745(2) 0.0441(7) Uani 1 1 d . . . . .
H18 H -0.023165 0.044830 0.149697 0.053 Uiso 1 1 calc R U . . .
C19 C -0.1252(2) 0.1182(3) -0.0699(2) 0.0474(8) Uani 1 1 d . . . . .
H19A H -0.176772 0.158788 -0.096879 0.071 Uiso 1 1 calc R U . . .
H19B H -0.144127 0.100541 -0.010869 0.071 Uiso 1 1 calc R U . . .
H19C H -0.103382 0.062972 -0.093331 0.071 Uiso 1 1 calc R U . . .
C20 C -0.05019(18) 0.1676(2) -0.08304(19) 0.0351(6) Uani 1 1 d . . . . .
C21 C 0.0475(3) 0.3440(3) -0.2541(2) 0.0593(10) Uani 1 1 d . . . . .
H21A H 0.112230 0.339825 -0.271586 0.089 Uiso 1 1 calc R U . . .
H21B H 0.017385 0.406619 -0.247178 0.089 Uiso 1 1 calc R U . . .
H21C H 0.020851 0.328694 -0.295821 0.089 Uiso 1 1 calc R U . . .
C22 C 0.0349(2) 0.2770(2) -0.17302(19) 0.0386(6) Uani 1 1 d . . . . .
C23 C -0.03334(19) 0.2280(2) -0.15807(18) 0.0361(6) Uani 1 1 d . . . . .
C24 C -0.09193(19) 0.2435(2) -0.22414(19) 0.0379(6) Uani 1 1 d . . . . .
C25 C -0.0707(2) 0.1888(3) -0.2826(2) 0.0511(9) Uani 1 1 d . . . . .
H25 H -0.018511 0.139321 -0.280196 0.061 Uiso 1 1 calc R U . . .
C26 C -0.1253(3) 0.2059(3) -0.3444(2) 0.0615(11) Uani 1 1 d . . . . .
H26 H -0.110766 0.167610 -0.383506 0.074 Uiso 1 1 calc R U . . .
C27 C -0.2012(2) 0.2790(3) -0.3490(2) 0.0512(9) Uani 1 1 d . . . . .
H27 H -0.236995 0.291447 -0.392424 0.061 Uiso 1 1 calc R U . . .
C28 C -0.22549(19) 0.3342(2) -0.29103(19) 0.0392(6) Uani 1 1 d . . . . .
C29 C -0.17016(19) 0.3149(2) -0.22881(19) 0.0368(6) Uani 1 1 d . . . . .
H29 H -0.186274 0.351532 -0.188334 0.044 Uiso 1 1 calc R U . . .
C30 C -0.30758(19) 0.4125(2) -0.29310(19) 0.0381(6) Uani 1 1 d . . . . .
C31 C -0.2956(2) 0.5029(2) -0.3186(2) 0.0424(7) Uani 1 1 d . . . . .
C32 C -0.2020(2) 0.5193(3) -0.3501(3) 0.0633(11) Uani 1 1 d . . . . .
H32A H -0.172050 0.480974 -0.390108 0.095 Uiso 1 1 calc R U . . .
H32B H -0.166257 0.503524 -0.303998 0.095 Uiso 1 1 calc R U . . .
H32C H -0.207076 0.584189 -0.376404 0.095 Uiso 1 1 calc R U . . .
C33 C -0.39358(19) 0.3938(2) -0.26423(19) 0.0361(6) Uani 1 1 d . . . . .
C34 C -0.4025(2) 0.2960(2) -0.2338(3) 0.0532(9) Uani 1 1 d . . . . .
H34A H -0.459119 0.290112 -0.247970 0.080 Uiso 1 1 calc R U . . .
H34B H -0.402840 0.279290 -0.173963 0.080 Uiso 1 1 calc R U . . .
H34C H -0.351183 0.254967 -0.259536 0.080 Uiso 1 1 calc R U . . .
C35 C -0.4240(3) 0.5912(2) -0.4833(2) 0.0532(9) Uani 1 1 d . . . . .
H35 H -0.363234 0.572552 -0.471101 0.064 Uiso 1 1 calc R U . . .
C36 C -0.4501(3) 0.5949(3) -0.5591(2) 0.0610(10) Uani 1 1 d . . . . .
H36 H -0.412118 0.579611 -0.606954 0.073 Uiso 1 1 calc R U . . .
C37 C -0.5420(3) 0.6251(3) -0.5495(2) 0.0571(9) Uani 1 1 d . . . . .
H37 H -0.580445 0.634544 -0.590373 0.069 Uiso 1 1 calc R U . . .
C38 C -0.6838(2) 0.4971(3) -0.2515(2) 0.0496(8) Uani 1 1 d . . . . .
H38 H -0.663778 0.459913 -0.201521 0.060 Uiso 1 1 calc R U . . .
C39 C -0.7557(3) 0.4887(3) -0.2853(3) 0.0625(11) Uani 1 1 d . . . . .
H39 H -0.793504 0.446702 -0.264432 0.075 Uiso 1 1 calc R U . . .
C40 C -0.7594(2) 0.5549(3) -0.3556(3) 0.0622(11) Uani 1 1 d . . . . .
H40 H -0.801481 0.566890 -0.393843 0.075 Uiso 1 1 calc R U . . .
C41 C -0.7219(3) 0.8468(3) -0.4253(2) 0.0565(9) Uani 1 1 d . . . . .
H41 H -0.764349 0.864452 -0.464019 0.068 Uiso 1 1 calc R U . . .
C42 C -0.7035(3) 0.9035(3) -0.3838(2) 0.0579(9) Uani 1 1 d . . . . .
H42 H -0.729677 0.967238 -0.387275 0.069 Uiso 1 1 calc R U . . .
C43 C -0.6376(2) 0.8474(2) -0.3346(2) 0.0483(8) Uani 1 1 d . . . . .
H43 H -0.611149 0.867516 -0.297962 0.058 Uiso 1 1 calc R U . . .
C44 C -0.4141(2) 0.8012(3) -0.3069(3) 0.0542(9) Uani 1 1 d . . . . .
H44 H -0.393765 0.797843 -0.362736 0.065 Uiso 1 1 calc R U . . .
C45 C -0.4018(3) 0.8661(3) -0.2692(3) 0.0631(11) Uani 1 1 d . . . . .
H45 H -0.372003 0.914529 -0.293192 0.076 Uiso 1 1 calc R U . . .
C46 C -0.4416(2) 0.8459(2) -0.1898(3) 0.0568(10) Uani 1 1 d . . . . .
H46 H -0.444374 0.878418 -0.148067 0.068 Uiso 1 1 calc R U . . .
C47 C -0.6927(2) 0.7456(2) -0.0647(2) 0.0438(7) Uani 1 1 d . . . . .
H47 H -0.697720 0.776258 -0.021194 0.053 Uiso 1 1 calc R U . . .
C48 C -0.7642(2) 0.7272(2) -0.0918(2) 0.0437(7) Uani 1 1 d . . . . .
H48 H -0.826696 0.742078 -0.071659 0.052 Uiso 1 1 calc R U . . .
C49 C -0.7232(2) 0.6823(2) -0.1550(2) 0.0395(6) Uani 1 1 d . . . . .
H49 H -0.754962 0.660568 -0.186325 0.047 Uiso 1 1 calc R U . . .
C50 C -0.4112(2) 0.5760(2) -0.0219(2) 0.0445(7) Uani 1 1 d . . . . .
H50 H -0.408346 0.602146 0.022644 0.053 Uiso 1 1 calc R U . . .
C51 C -0.3671(2) 0.4898(2) -0.0322(2) 0.0440(7) Uani 1 1 d . . . . .
H51 H -0.328334 0.444143 0.002743 0.053 Uiso 1 1 calc R U . . .
C52 C -0.3917(2) 0.4836(2) -0.1052(2) 0.0419(7) Uani 1 1 d . . . . .
H52 H -0.371180 0.430830 -0.128955 0.050 Uiso 1 1 calc R U . . .
B1 B -0.5187(2) 0.7164(3) -0.1016(2) 0.0412(7) Uani 1 1 d . . . . .
H1A H -0.520685 0.745470 -0.054367 0.049 Uiso 1 1 calc R U . . .
B2 B 0.3375(2) 0.0523(3) -0.0063(3) 0.0434(8) Uani 1 1 d . . . . .
H2A H 0.400512 0.013010 -0.010958 0.052 Uiso 1 1 calc R U . . .
B3 B -0.6660(3) 0.6750(3) -0.4341(3) 0.0500(9) Uani 1 1 d . . . . .
H3A H -0.707977 0.690665 -0.476825 0.060 Uiso 1 1 calc R U . . .
B4 B -0.0116(2) 0.3250(3) 0.1746(2) 0.0381(7) Uani 1 1 d . . . . .
H4A H -0.044579 0.358394 0.219023 0.046 Uiso 1 1 calc R U . . .
C53 C -0.5131(7) 1.0916(7) -0.4349(7) 0.161(3) Uani 1 1 d D . . . .
H53A H -0.507414 1.024574 -0.416800 0.194 Uiso 1 1 calc R U . . .
H53B H -0.481492 1.103768 -0.491384 0.194 Uiso 1 1 calc R U . . .
C54 C -0.6161(6) 1.1429(6) -0.4340(5) 0.151(3) Uani 1 1 d D . . . .
H54A H -0.620972 1.208385 -0.460720 0.181 Uiso 1 1 calc R U . . .
H54B H -0.645539 1.115858 -0.466200 0.181 Uiso 1 1 calc R U . . .
C55 C -0.6647(7) 1.1368(7) -0.3491(5) 0.151(3) Uani 1 1 d D . . . .
H55 H -0.662355 1.070536 -0.324160 0.181 Uiso 1 1 calc R U . . .
C56 C -0.6295(8) 1.1755(6) -0.2926(6) 0.189(4) Uani 1 1 d D . . . .
H56A H -0.663038 1.165335 -0.236727 0.227 Uiso 1 1 calc R U . . .
H56B H -0.634330 1.242154 -0.313023 0.227 Uiso 1 1 calc R U . . .
C57 C -0.5285(8) 1.1218(6) -0.2923(7) 0.185(4) Uani 1 1 d D . . . .
H57A H -0.526515 1.056946 -0.265140 0.222 Uiso 1 1 calc R U . . .
H57B H -0.499255 1.147480 -0.258715 0.222 Uiso 1 1 calc R U . . .
C58 C -0.4715(8) 1.1243(6) -0.3793(7) 0.183(4) Uani 1 1 d D . . . .
H58A H -0.466015 1.187944 -0.403966 0.220 Uiso 1 1 calc R U . . .
H58B H -0.409781 1.085258 -0.373154 0.220 Uiso 1 1 calc R U . . .
C59 C -0.7617(8) 1.1867(8) -0.3505(7) 0.247(7) Uani 1 1 d D . . . .
H59A H -0.767679 1.236530 -0.399219 0.371 Uiso 1 1 calc R U . . .
H59B H -0.783215 1.212331 -0.300929 0.371 Uiso 1 1 calc R U . . .
H59C H -0.797890 1.143997 -0.352163 0.371 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
Gd1 O2 2.3031(19) . ?
Gd1 O1 2.306(2) . ?
Gd1 N1 2.506(2) . ?
Gd1 N11 2.512(3) . ?
Gd1 N9 2.550(2) . ?
Gd1 N5 2.564(2) . ?
Gd1 N7 2.569(2) . ?
Gd1 N3 2.571(2) . ?
Gd2 O3 2.312(2) . ?
Gd2 O4 2.321(2) . ?
Gd2 N19 2.491(3) . ?
Gd2 N15 2.507(2) . ?
Gd2 N22 2.537(3) . ?
Gd2 N24 2.556(2) . ?
Gd2 N13 2.556(3) . ?
Gd2 N17 2.583(3) . ?
O1 C22 1.270(3) . ?
O2 C20 1.268(3) . ?
O3 C31 1.264(4) . ?
O4 C33 1.275(3) . ?
N1 C1 1.330(4) . ?
N1 N2 1.365(3) . ?
N2 C3 1.346(4) . ?
N2 B2 1.536(5) . ?
N3 C4 1.338(4) . ?
N3 N4 1.359(3) . ?
N4 C6 1.340(4) . ?
N4 B2 1.539(4) . ?
N5 C7 1.336(4) . ?
N5 N6 1.361(4) . ?
N6 C9 1.354(4) . ?
N6 B2 1.535(5) . ?
N7 C10 1.346(3) . ?
N7 N8 1.361(3) . ?
N8 C12 1.341(4) . ?
N8 B4 1.549(4) . ?
N9 C13 1.342(4) . ?
N9 N10 1.372(3) . ?
N10 C15 1.348(4) . ?
N10 B4 1.536(4) . ?
N11 C18 1.349(4) . ?
N11 N12 1.362(4) . ?
N12 C16 1.348(4) . ?
N12 B4 1.528(4) . ?
N13 C35 1.341(4) . ?
N13 N14 1.367(4) . ?
N14 C37 1.353(4) . ?
N14 B3 1.527(5) . ?
N15 C38 1.337(4) . ?
N15 N16 1.356(4) . ?
N16 C40 1.348(5) . ?
N16 B3 1.538(5) . ?
N17 C43 1.338(4) . ?
N17 N18 1.366(4) . ?
N18 C41 1.342(5) . ?
N18 B3 1.537(5) . ?
N19 C44 1.344(4) . ?
N19 N20 1.367(4) . ?
N20 C46 1.347(4) . ?
N20 B1 1.542(5) . ?
N21 C47 1.340(4) . ?
N21 N22 1.368(3) . ?
N21 B1 1.539(4) . ?
N22 C49 1.340(4) . ?
N23 C50 1.352(4) . ?
N23 N24 1.356(4) . ?
N23 B1 1.532(4) . ?
N24 C52 1.343(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.507(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.407(4) . ?
C21 C22 1.518(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.410(4) . ?
C23 C24 1.497(4) . ?
C24 C25 1.394(4) . ?
C24 C29 1.400(4) . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(4) . ?
C28 C30 1.498(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(5) . ?
C30 C33 1.410(4) . ?
C31 C32 1.514(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.507(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.396(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.363(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.384(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.359(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.381(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.372(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.386(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.361(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
B1 H1A 1.0000 . ?
B2 H2A 1.0000 . ?
B3 H3A 1.0000 . ?
B4 H4A 1.0000 . ?
C53 C58 1.473(12) . ?
C53 C54 1.575(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.489(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.485(9) . ?
C55 C59 1.491(11) . ?
C55 H55 1.0000 . ?
C56 C57 1.558(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.571(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 73.08(7) . . ?
O2 Gd1 N1 138.35(8) . . ?
O1 Gd1 N1 78.20(8) . . ?
O2 Gd1 N11 74.18(8) . . ?
O1 Gd1 N11 134.49(7) . . ?
N1 Gd1 N11 144.81(8) . . ?
O2 Gd1 N9 85.72(8) . . ?
O1 Gd1 N9 74.30(8) . . ?
N1 Gd1 N9 114.80(8) . . ?
N11 Gd1 N9 72.56(8) . . ?
O2 Gd1 N5 112.22(8) . . ?
O1 Gd1 N5 146.19(8) . . ?
N1 Gd1 N5 77.43(8) . . ?
N11 Gd1 N5 76.31(8) . . ?
N9 Gd1 N5 137.91(8) . . ?
O2 Gd1 N7 146.73(7) . . ?
O1 Gd1 N7 121.55(8) . . ?
N1 Gd1 N7 74.62(8) . . ?
N11 Gd1 N7 75.67(8) . . ?
N9 Gd1 N7 72.05(8) . . ?
N5 Gd1 N7 73.32(8) . . ?
O2 Gd1 N3 75.45(7) . . ?
O1 Gd1 N3 78.29(8) . . ?
N1 Gd1 N3 69.61(8) . . ?
N11 Gd1 N3 122.11(8) . . ?
N9 Gd1 N3 150.29(8) . . ?
N5 Gd1 N3 71.44(8) . . ?
N7 Gd1 N3 133.98(7) . . ?
O3 Gd2 O4 72.53(7) . . ?
O3 Gd2 N19 77.19(9) . . ?
O4 Gd2 N19 139.72(8) . . ?
O3 Gd2 N15 134.68(9) . . ?
O4 Gd2 N15 74.35(8) . . ?
N19 Gd2 N15 144.64(9) . . ?
O3 Gd2 N22 145.52(8) . . ?
O4 Gd2 N22 115.06(8) . . ?
N19 Gd2 N22 77.66(9) . . ?
N15 Gd2 N22 77.40(8) . . ?
O3 Gd2 N24 78.79(8) . . ?
O4 Gd2 N24 76.07(8) . . ?
N19 Gd2 N24 72.47(9) . . ?
N15 Gd2 N24 121.52(9) . . ?
N22 Gd2 N24 71.38(8) . . ?
O3 Gd2 N13 74.16(9) . . ?
O4 Gd2 N13 86.79(8) . . ?
N19 Gd2 N13 109.87(10) . . ?
N15 Gd2 N13 73.95(9) . . ?
N22 Gd2 N13 137.28(8) . . ?
N24 Gd2 N13 151.32(9) . . ?
O3 Gd2 N17 122.17(8) . . ?
O4 Gd2 N17 145.48(8) . . ?
N19 Gd2 N17 74.04(9) . . ?
N15 Gd2 N17 74.65(9) . . ?
N22 Gd2 N17 71.96(8) . . ?
N24 Gd2 N17 134.42(8) . . ?
N13 Gd2 N17 70.33(9) . . ?
C22 O1 Gd1 136.6(2) . . ?
C20 O2 Gd1 137.66(19) . . ?
C31 O3 Gd2 137.5(2) . . ?
C33 O4 Gd2 137.19(19) . . ?
C1 N1 N2 106.1(2) . . ?
C1 N1 Gd1 129.4(2) . . ?
N2 N1 Gd1 124.48(19) . . ?
C3 N2 N1 109.1(3) . . ?
C3 N2 B2 128.4(3) . . ?
N1 N2 B2 121.5(2) . . ?
C4 N3 N4 105.5(2) . . ?
C4 N3 Gd1 130.0(2) . . ?
N4 N3 Gd1 124.23(17) . . ?
C6 N4 N3 110.1(3) . . ?
C6 N4 B2 128.8(3) . . ?
N3 N4 B2 120.9(2) . . ?
C7 N5 N6 106.6(3) . . ?
C7 N5 Gd1 130.6(2) . . ?
N6 N5 Gd1 122.5(2) . . ?
C9 N6 N5 109.4(3) . . ?
C9 N6 B2 127.7(3) . . ?
N5 N6 B2 122.9(2) . . ?
C10 N7 N8 105.5(2) . . ?
C10 N7 Gd1 131.3(2) . . ?
N8 N7 Gd1 123.07(17) . . ?
C12 N8 N7 110.2(2) . . ?
C12 N8 B4 128.1(3) . . ?
N7 N8 B4 121.7(2) . . ?
C13 N9 N10 105.5(2) . . ?
C13 N9 Gd1 131.9(2) . . ?
N10 N9 Gd1 122.63(18) . . ?
C15 N10 N9 109.9(3) . . ?
C15 N10 B4 127.6(3) . . ?
N9 N10 B4 122.5(2) . . ?
C18 N11 N12 106.7(3) . . ?
C18 N11 Gd1 128.9(2) . . ?
N12 N11 Gd1 124.35(18) . . ?
C16 N12 N11 108.9(3) . . ?
C16 N12 B4 129.1(3) . . ?
N11 N12 B4 121.8(2) . . ?
C35 N13 N14 105.5(3) . . ?
C35 N13 Gd2 131.4(2) . . ?
N14 N13 Gd2 122.7(2) . . ?
C37 N14 N13 109.9(3) . . ?
C37 N14 B3 127.4(3) . . ?
N13 N14 B3 122.7(3) . . ?
C38 N15 N16 106.0(3) . . ?
C38 N15 Gd2 128.6(2) . . ?
N16 N15 Gd2 125.4(2) . . ?
C40 N16 N15 108.9(3) . . ?
C40 N16 B3 129.5(3) . . ?
N15 N16 B3 121.3(3) . . ?
C43 N17 N18 105.8(3) . . ?
C43 N17 Gd2 131.1(2) . . ?
N18 N17 Gd2 122.9(2) . . ?
C41 N18 N17 109.8(3) . . ?
C41 N18 B3 128.4(3) . . ?
N17 N18 B3 121.7(3) . . ?
C44 N19 N20 106.3(3) . . ?
C44 N19 Gd2 129.6(3) . . ?
N20 N19 Gd2 124.1(2) . . ?
C46 N20 N19 109.2(3) . . ?
C46 N20 B1 129.1(3) . . ?
N19 N20 B1 121.3(3) . . ?
C47 N21 N22 109.7(2) . . ?
C47 N21 B1 127.9(3) . . ?
N22 N21 B1 122.4(2) . . ?
C49 N22 N21 105.4(2) . . ?
C49 N22 Gd2 132.0(2) . . ?
N21 N22 Gd2 122.25(17) . . ?
C50 N23 N24 110.1(3) . . ?
C50 N23 B1 128.1(3) . . ?
N24 N23 B1 121.8(2) . . ?
C52 N24 N23 105.1(2) . . ?
C52 N24 Gd2 131.7(2) . . ?
N23 N24 Gd2 122.80(18) . . ?
N1 C1 C2 111.4(3) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 H1 124.3 . . ?
C3 C2 C1 104.0(3) . . ?
C3 C2 H2 128.0 . . ?
C1 C2 H2 128.0 . . ?
N2 C3 C2 109.4(3) . . ?
N2 C3 H3 125.3 . . ?
C2 C3 H3 125.3 . . ?
N3 C4 C5 111.2(3) . . ?
N3 C4 H4 124.4 . . ?
C5 C4 H4 124.4 . . ?
C6 C5 C4 104.5(3) . . ?
C6 C5 H5 127.8 . . ?
C4 C5 H5 127.8 . . ?
N4 C6 C5 108.7(3) . . ?
N4 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
N5 C7 C8 110.6(3) . . ?
N5 C7 H7 124.7 . . ?
C8 C7 H7 124.7 . . ?
C9 C8 C7 104.7(3) . . ?
C9 C8 H8 127.6 . . ?
C7 C8 H8 127.6 . . ?
N6 C9 C8 108.7(3) . . ?
N6 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
N7 C10 C11 111.1(3) . . ?
N7 C10 H10 124.4 . . ?
C11 C10 H10 124.4 . . ?
C12 C11 C10 104.5(3) . . ?
C12 C11 H11 127.8 . . ?
C10 C11 H11 127.8 . . ?
N8 C12 C11 108.6(3) . . ?
N8 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
N9 C13 C14 111.3(3) . . ?
N9 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 104.5(3) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N10 C15 C14 108.8(3) . . ?
N10 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
N12 C16 C17 109.1(3) . . ?
N12 C16 H16 125.5 . . ?
C17 C16 H16 125.5 . . ?
C16 C17 C18 105.1(3) . . ?
C16 C17 H17 127.4 . . ?
C18 C17 H17 127.4 . . ?
N11 C18 C17 110.2(3) . . ?
N11 C18 H18 124.9 . . ?
C17 C18 H18 124.9 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C23 124.2(3) . . ?
O2 C20 C19 115.3(3) . . ?
C23 C20 C19 120.5(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 125.3(3) . . ?
O1 C22 C21 114.4(3) . . ?
C23 C22 C21 120.2(3) . . ?
C20 C23 C22 122.7(3) . . ?
C20 C23 C24 119.0(3) . . ?
C22 C23 C24 118.2(3) . . ?
C25 C24 C29 118.1(3) . . ?
C25 C24 C23 121.8(3) . . ?
C29 C24 C23 120.1(3) . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 117.8(3) . . ?
C27 C28 C30 122.6(3) . . ?
C29 C28 C30 119.6(3) . . ?
C24 C29 C28 122.3(3) . . ?
C24 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C30 C33 122.1(3) . . ?
C31 C30 C28 118.7(3) . . ?
C33 C30 C28 119.1(3) . . ?
O3 C31 C30 125.4(3) . . ?
O3 C31 C32 114.5(3) . . ?
C30 C31 C32 120.0(3) . . ?
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 . . ?
O4 C33 C30 124.9(3) . . ?
O4 C33 C34 114.9(3) . . ?
C30 C33 C34 120.1(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N13 C35 C36 110.9(4) . . ?
N13 C35 H35 124.5 . . ?
C36 C35 H35 124.5 . . ?
C37 C36 C35 104.9(3) . . ?
C37 C36 H36 127.5 . . ?
C35 C36 H36 127.5 . . ?
N14 C37 C36 108.6(3) . . ?
N14 C37 H37 125.7 . . ?
C36 C37 H37 125.7 . . ?
N15 C38 C39 111.6(4) . . ?
N15 C38 H38 124.2 . . ?
C39 C38 H38 124.2 . . ?
C40 C39 C38 103.7(4) . . ?
C40 C39 H39 128.2 . . ?
C38 C39 H39 128.2 . . ?
N16 C40 C39 109.8(3) . . ?
N16 C40 H40 125.1 . . ?
C39 C40 H40 125.1 . . ?
N18 C41 C42 109.1(3) . . ?
N18 C41 H41 125.5 . . ?
C42 C41 H41 125.5 . . ?
C41 C42 C43 104.8(3) . . ?
C41 C42 H42 127.6 . . ?
C43 C42 H42 127.6 . . ?
N17 C43 C42 110.5(3) . . ?
N17 C43 H43 124.8 . . ?
C42 C43 H43 124.8 . . ?
N19 C44 C45 110.5(4) . . ?
N19 C44 H44 124.8 . . ?
C45 C44 H44 124.8 . . ?
C46 C45 C44 105.3(3) . . ?
C46 C45 H45 127.4 . . ?
C44 C45 H45 127.4 . . ?
N20 C46 C45 108.8(4) . . ?
N20 C46 H46 125.6 . . ?
C45 C46 H46 125.6 . . ?
N21 C47 C48 109.1(3) . . ?
N21 C47 H47 125.5 . . ?
C48 C47 H47 125.5 . . ?
C49 C48 C47 103.8(3) . . ?
C49 C48 H48 128.1 . . ?
C47 C48 H48 128.1 . . ?
N22 C49 C48 111.9(3) . . ?
N22 C49 H49 124.0 . . ?
C48 C49 H49 124.0 . . ?
N23 C50 C51 108.9(3) . . ?
N23 C50 H50 125.6 . . ?
C51 C50 H50 125.6 . . ?
C50 C51 C52 104.3(3) . . ?
C50 C51 H51 127.8 . . ?
C52 C51 H51 127.8 . . ?
N24 C52 C51 111.6(3) . . ?
N24 C52 H52 124.2 . . ?
C51 C52 H52 124.2 . . ?
N23 B1 N21 109.2(3) . . ?
N23 B1 N20 108.9(3) . . ?
N21 B1 N20 111.3(3) . . ?
N23 B1 H1A 109.1 . . ?
N21 B1 H1A 109.1 . . ?
N20 B1 H1A 109.1 . . ?
N6 B2 N2 111.4(3) . . ?
N6 B2 N4 109.6(3) . . ?
N2 B2 N4 108.0(3) . . ?
N6 B2 H2A 109.3 . . ?
N2 B2 H2A 109.3 . . ?
N4 B2 H2A 109.3 . . ?
N14 B3 N18 109.1(3) . . ?
N14 B3 N16 109.9(3) . . ?
N18 B3 N16 110.3(3) . . ?
N14 B3 H3A 109.2 . . ?
N18 B3 H3A 109.2 . . ?
N16 B3 H3A 109.2 . . ?
N12 B4 N10 109.5(2) . . ?
N12 B4 N8 110.8(3) . . ?
N10 B4 N8 109.0(3) . . ?
N12 B4 H4A 109.2 . . ?
N10 B4 H4A 109.2 . . ?
N8 B4 H4A 109.2 . . ?
C58 C53 C54 109.4(9) . . ?
C58 C53 H53A 109.8 . . ?
C54 C53 H53A 109.8 . . ?
C58 C53 H53B 109.8 . . ?
C54 C53 H53B 109.8 . . ?
H53A C53 H53B 108.2 . . ?
C55 C54 C53 112.2(8) . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
C53 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 116.1(9) . . ?
C56 C55 C59 105.4(8) . . ?
C54 C55 C59 110.7(8) . . ?
C56 C55 H55 108.1 . . ?
C54 C55 H55 108.1 . . ?
C59 C55 H55 108.1 . . ?
C55 C56 C57 104.1(8) . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
C57 C56 H56B 110.9 . . ?
H56A C56 H56B 109.0 . . ?
C56 C57 C58 115.1(9) . . ?
C56 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
C56 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C53 C58 C57 112.0(9) . . ?
C53 C58 H58A 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C53 C58 H58B 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C3 0.5(3) . . . . ?
Gd1 N1 N2 C3 -177.6(2) . . . . ?
C1 N1 N2 B2 -168.8(3) . . . . ?
Gd1 N1 N2 B2 13.1(4) . . . . ?
C4 N3 N4 C6 -0.3(4) . . . . ?
Gd1 N3 N4 C6 -174.3(2) . . . . ?
C4 N3 N4 B2 174.8(3) . . . . ?
Gd1 N3 N4 B2 0.7(4) . . . . ?
C7 N5 N6 C9 0.5(4) . . . . ?
Gd1 N5 N6 C9 174.3(2) . . . . ?
C7 N5 N6 B2 179.4(3) . . . . ?
Gd1 N5 N6 B2 -6.8(4) . . . . ?
C10 N7 N8 C12 0.8(3) . . . . ?
Gd1 N7 N8 C12 177.4(2) . . . . ?
C10 N7 N8 B4 180.0(3) . . . . ?
Gd1 N7 N8 B4 -3.4(4) . . . . ?
C13 N9 N10 C15 0.3(3) . . . . ?
Gd1 N9 N10 C15 -177.95(19) . . . . ?
C13 N9 N10 B4 -179.0(3) . . . . ?
Gd1 N9 N10 B4 2.8(3) . . . . ?
C18 N11 N12 C16 0.7(3) . . . . ?
Gd1 N11 N12 C16 -177.3(2) . . . . ?
C18 N11 N12 B4 -174.2(3) . . . . ?
Gd1 N11 N12 B4 7.9(4) . . . . ?
C35 N13 N14 C37 0.9(4) . . . . ?
Gd2 N13 N14 C37 -172.4(2) . . . . ?
C35 N13 N14 B3 -178.6(3) . . . . ?
Gd2 N13 N14 B3 8.0(4) . . . . ?
C38 N15 N16 C40 -1.0(4) . . . . ?
Gd2 N15 N16 C40 177.7(2) . . . . ?
C38 N15 N16 B3 -174.9(3) . . . . ?
Gd2 N15 N16 B3 3.8(4) . . . . ?
C43 N17 N18 C41 0.5(4) . . . . ?
Gd2 N17 N18 C41 176.2(2) . . . . ?
C43 N17 N18 B3 179.2(3) . . . . ?
Gd2 N17 N18 B3 -5.1(4) . . . . ?
C44 N19 N20 C46 -0.5(3) . . . . ?
Gd2 N19 N20 C46 -177.5(2) . . . . ?
C44 N19 N20 B1 -173.8(3) . . . . ?
Gd2 N19 N20 B1 9.2(4) . . . . ?
C47 N21 N22 C49 0.1(3) . . . . ?
B1 N21 N22 C49 179.3(3) . . . . ?
C47 N21 N22 Gd2 174.4(2) . . . . ?
B1 N21 N22 Gd2 -6.5(4) . . . . ?
C50 N23 N24 C52 0.2(3) . . . . ?
B1 N23 N24 C52 178.7(3) . . . . ?
C50 N23 N24 Gd2 -173.6(2) . . . . ?
B1 N23 N24 Gd2 5.0(4) . . . . ?
N2 N1 C1 C2 -0.3(4) . . . . ?
Gd1 N1 C1 C2 177.6(2) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 N2 C3 C2 -0.4(4) . . . . ?
B2 N2 C3 C2 167.8(3) . . . . ?
C1 C2 C3 N2 0.2(4) . . . . ?
N4 N3 C4 C5 0.5(4) . . . . ?
Gd1 N3 C4 C5 174.1(2) . . . . ?
N3 C4 C5 C6 -0.6(4) . . . . ?
N3 N4 C6 C5 -0.1(4) . . . . ?
B2 N4 C6 C5 -174.6(3) . . . . ?
C4 C5 C6 N4 0.4(4) . . . . ?
N6 N5 C7 C8 -1.0(4) . . . . ?
Gd1 N5 C7 C8 -174.1(2) . . . . ?
N5 C7 C8 C9 1.1(4) . . . . ?
N5 N6 C9 C8 0.2(4) . . . . ?
B2 N6 C9 C8 -178.7(3) . . . . ?
C7 C8 C9 N6 -0.7(4) . . . . ?
N8 N7 C10 C11 -0.8(4) . . . . ?
Gd1 N7 C10 C11 -177.1(2) . . . . ?
N7 C10 C11 C12 0.5(4) . . . . ?
N7 N8 C12 C11 -0.5(4) . . . . ?
B4 N8 C12 C11 -179.6(3) . . . . ?
C10 C11 C12 N8 0.0(4) . . . . ?
N10 N9 C13 C14 -0.4(3) . . . . ?
Gd1 N9 C13 C14 177.6(2) . . . . ?
N9 C13 C14 C15 0.4(4) . . . . ?
N9 N10 C15 C14 0.0(3) . . . . ?
B4 N10 C15 C14 179.2(3) . . . . ?
C13 C14 C15 N10 -0.2(4) . . . . ?
N11 N12 C16 C17 0.4(4) . . . . ?
B4 N12 C16 C17 174.8(3) . . . . ?
N12 C16 C17 C18 -1.3(4) . . . . ?
N12 N11 C18 C17 -1.6(4) . . . . ?
Gd1 N11 C18 C17 176.3(2) . . . . ?
C16 C17 C18 N11 1.8(4) . . . . ?
Gd1 O2 C20 C23 7.4(5) . . . . ?
Gd1 O2 C20 C19 -173.5(2) . . . . ?
Gd1 O1 C22 C23 -2.9(5) . . . . ?
Gd1 O1 C22 C21 174.9(2) . . . . ?
O2 C20 C23 C22 -2.0(5) . . . . ?
C19 C20 C23 C22 179.0(3) . . . . ?
O2 C20 C23 C24 180.0(3) . . . . ?
C19 C20 C23 C24 1.0(4) . . . . ?
O1 C22 C23 C20 -0.1(5) . . . . ?
C21 C22 C23 C20 -177.7(3) . . . . ?
O1 C22 C23 C24 178.0(3) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C20 C23 C24 C25 -89.5(4) . . . . ?
C22 C23 C24 C25 92.4(4) . . . . ?
C20 C23 C24 C29 90.9(4) . . . . ?
C22 C23 C24 C29 -87.2(4) . . . . ?
C29 C24 C25 C26 1.0(6) . . . . ?
C23 C24 C25 C26 -178.6(4) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C26 C27 C28 C30 -178.9(4) . . . . ?
C25 C24 C29 C28 -1.9(5) . . . . ?
C23 C24 C29 C28 177.8(3) . . . . ?
C27 C28 C29 C24 0.8(5) . . . . ?
C30 C28 C29 C24 -179.1(3) . . . . ?
C27 C28 C30 C31 -106.0(4) . . . . ?
C29 C28 C30 C31 73.9(4) . . . . ?
C27 C28 C30 C33 78.3(4) . . . . ?
C29 C28 C30 C33 -101.8(4) . . . . ?
Gd2 O3 C31 C30 4.4(5) . . . . ?
Gd2 O3 C31 C32 -175.8(3) . . . . ?
C33 C30 C31 O3 0.4(5) . . . . ?
C28 C30 C31 O3 -175.1(3) . . . . ?
C33 C30 C31 C32 -179.3(3) . . . . ?
C28 C30 C31 C32 5.2(5) . . . . ?
Gd2 O4 C33 C30 -5.2(5) . . . . ?
Gd2 O4 C33 C34 172.0(2) . . . . ?
C31 C30 C33 O4 0.0(5) . . . . ?
C28 C30 C33 O4 175.5(3) . . . . ?
C31 C30 C33 C34 -177.0(3) . . . . ?
C28 C30 C33 C34 -1.5(4) . . . . ?
N14 N13 C35 C36 -0.7(4) . . . . ?
Gd2 N13 C35 C36 171.8(2) . . . . ?
N13 C35 C36 C37 0.2(5) . . . . ?
N13 N14 C37 C36 -0.9(4) . . . . ?
B3 N14 C37 C36 178.7(4) . . . . ?
C35 C36 C37 N14 0.4(4) . . . . ?
N16 N15 C38 C39 0.5(4) . . . . ?
Gd2 N15 C38 C39 -178.1(2) . . . . ?
N15 C38 C39 C40 0.1(4) . . . . ?
N15 N16 C40 C39 1.1(4) . . . . ?
B3 N16 C40 C39 174.3(4) . . . . ?
C38 C39 C40 N16 -0.7(5) . . . . ?
N17 N18 C41 C42 -0.3(5) . . . . ?
B3 N18 C41 C42 -178.8(4) . . . . ?
N18 C41 C42 C43 0.0(5) . . . . ?
N18 N17 C43 C42 -0.5(4) . . . . ?
Gd2 N17 C43 C42 -175.7(2) . . . . ?
C41 C42 C43 N17 0.3(4) . . . . ?
N20 N19 C44 C45 0.5(4) . . . . ?
Gd2 N19 C44 C45 177.3(2) . . . . ?
N19 C44 C45 C46 -0.3(4) . . . . ?
N19 N20 C46 C45 0.4(4) . . . . ?
B1 N20 C46 C45 172.9(3) . . . . ?
C44 C45 C46 N20 -0.1(4) . . . . ?
N22 N21 C47 C48 -0.1(4) . . . . ?
B1 N21 C47 C48 -179.2(3) . . . . ?
N21 C47 C48 C49 0.0(4) . . . . ?
N21 N22 C49 C48 -0.1(4) . . . . ?
Gd2 N22 C49 C48 -173.5(2) . . . . ?
C47 C48 C49 N22 0.1(4) . . . . ?
N24 N23 C50 C51 -0.3(4) . . . . ?
B1 N23 C50 C51 -178.8(3) . . . . ?
N23 C50 C51 C52 0.3(4) . . . . ?
N23 N24 C52 C51 0.0(4) . . . . ?
Gd2 N24 C52 C51 173.0(2) . . . . ?
C50 C51 C52 N24 -0.2(4) . . . . ?
C50 N23 B1 N21 -123.7(3) . . . . ?
N24 N23 B1 N21 58.0(4) . . . . ?
C50 N23 B1 N20 114.7(3) . . . . ?
N24 N23 B1 N20 -63.7(3) . . . . ?
C47 N21 B1 N23 121.5(3) . . . . ?
N22 N21 B1 N23 -57.5(4) . . . . ?
C47 N21 B1 N20 -118.3(4) . . . . ?
N22 N21 B1 N20 62.7(4) . . . . ?
C46 N20 B1 N23 -115.9(3) . . . . ?
N19 N20 B1 N23 55.8(3) . . . . ?
C46 N20 B1 N21 123.6(3) . . . . ?
N19 N20 B1 N21 -64.6(4) . . . . ?
C9 N6 B2 N2 -119.1(3) . . . . ?
N5 N6 B2 N2 62.2(4) . . . . ?
C9 N6 B2 N4 121.5(3) . . . . ?
N5 N6 B2 N4 -57.3(4) . . . . ?
C3 N2 B2 N6 126.7(3) . . . . ?
N1 N2 B2 N6 -66.3(4) . . . . ?
C3 N2 B2 N4 -112.9(4) . . . . ?
N1 N2 B2 N4 54.1(4) . . . . ?
C6 N4 B2 N6 -125.6(4) . . . . ?
N3 N4 B2 N6 60.4(4) . . . . ?
C6 N4 B2 N2 112.9(4) . . . . ?
N3 N4 B2 N2 -61.1(4) . . . . ?
C37 N14 B3 N18 -122.8(4) . . . . ?
N13 N14 B3 N18 56.8(4) . . . . ?
C37 N14 B3 N16 116.2(4) . . . . ?
N13 N14 B3 N16 -64.3(4) . . . . ?
C41 N18 B3 N14 120.5(4) . . . . ?
N17 N18 B3 N14 -57.9(4) . . . . ?
C41 N18 B3 N16 -118.8(4) . . . . ?
N17 N18 B3 N16 62.8(4) . . . . ?
C40 N16 B3 N14 -115.1(4) . . . . ?
N15 N16 B3 N14 57.4(4) . . . . ?
C40 N16 B3 N18 124.6(4) . . . . ?
N15 N16 B3 N18 -62.9(4) . . . . ?
C16 N12 B4 N10 -118.2(3) . . . . ?
N11 N12 B4 N10 55.5(3) . . . . ?
C16 N12 B4 N8 121.5(3) . . . . ?
N11 N12 B4 N8 -64.8(3) . . . . ?
C15 N10 B4 N12 119.4(3) . . . . ?
N9 N10 B4 N12 -61.5(3) . . . . ?
C15 N10 B4 N8 -119.3(3) . . . . ?
N9 N10 B4 N8 59.9(3) . . . . ?
C12 N8 B4 N12 -119.5(3) . . . . ?
N7 N8 B4 N12 61.4(4) . . . . ?
C12 N8 B4 N10 119.9(3) . . . . ?
N7 N8 B4 N10 -59.2(4) . . . . ?
C58 C53 C54 C55 -52.4(11) . . . . ?
C53 C54 C55 C56 59.4(11) . . . . ?
C53 C54 C55 C59 179.5(9) . . . . ?
C54 C55 C56 C57 -57.3(11) . . . . ?
C59 C55 C56 C57 179.8(8) . . . . ?
C55 C56 C57 C58 54.2(10) . . . . ?
C54 C53 C58 C57 50.0(11) . . . . ?
C56 C57 C58 C53 -55.3(10) . . . . ?

_refine_diff_density_max         2.476
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_Quest15mz176_0m
_database_code_depnum_ccdc_archive 'CCDC 1979792'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 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         '2(C52 H56 B4 N24 O4 Tb2), 3(C7 H8)'
_chemical_formula_sum            'C125 H136 B8 N48 O8 Tb4'
_chemical_formula_weight         3161.03

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'
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                   15.3419(6)
_cell_length_b                   15.4724(6)
_cell_length_c                   17.5268(8)
_cell_angle_alpha                110.858(2)
_cell_angle_beta                 103.635(2)
_cell_angle_gamma                105.523(2)
_cell_volume                     3483.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9347
_cell_measurement_theta_min      2.3315
_cell_measurement_theta_max      30.5085

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1586
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    2.078
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Apex2 v2014.1-1 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48685
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.332
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13206
_reflns_number_gt                10510
_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 v2014.1-1 (Bruker, 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Two interstitial sites are occupied by disordered toluene molecules. 
One site, in a general position, was refined as harboring two moieties 
with different orientations of the methyl group. The second site also 
features two molecule orientations, but each unit is in addition 
disordered around a crystallographic inversion center. The phenyl rings 
of all toluene molecules were constrained to resemble ideal hexagons with 
C-C distances of 1.39 Angstroms. The methyl C atoms were restrained to 
have similar 1,2 and 1,3 distances, and to lie within one plane with the 
phenyl rings for the second site. Uij components of ADPs of disordered 
atoms were restrained to be similar if closer than 1.7 Angstroms (SIMU), 
and were subjected to a rigid bond restraint (RIGU). A weak anti-bumping 
restraint was applied keep disordered atoms from approaching too closely 
to the main 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)+(0.0536P)²+12.5317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13206
_refine_ls_number_parameters     990
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.071
_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
C1 C 0.6410(4) 0.8677(5) 0.7793(4) 0.0277(13) Uani 1 1 d . . . . .
H1A H 0.6200 0.7986 0.7719 0.042 Uiso 1 1 calc R U . . .
H1B H 0.6182 0.9067 0.8220 0.042 Uiso 1 1 calc R U . . .
H1C H 0.7122 0.8978 0.8007 0.042 Uiso 1 1 calc R U . . .
C2 C 0.5989(4) 0.8676(4) 0.6925(4) 0.0180(11) Uani 1 1 d . . . . .
C3 C 0.5236(4) 0.9022(4) 0.6767(4) 0.0175(10) Uani 1 1 d . . . . .
C4 C 0.4809(4) 0.9022(4) 0.5955(4) 0.0174(10) Uani 1 1 d . . . . .
C5 C 0.3966(4) 0.9352(4) 0.5817(4) 0.0244(12) Uani 1 1 d . . . . .
H5A H 0.3737 0.9273 0.5216 0.037 Uiso 1 1 calc R U . . .
H5B H 0.4179 1.0057 0.6233 0.037 Uiso 1 1 calc R U . . .
H5C H 0.3437 0.8938 0.5913 0.037 Uiso 1 1 calc R U . . .
C6 C 0.4838(3) 0.9360(4) 0.7477(3) 0.0174(10) Uani 1 1 d . . . . .
C7 C 0.4085(4) 0.8666(4) 0.7534(3) 0.0186(11) Uani 1 1 d . . . . .
H7 H 0.3820 0.7984 0.7106 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3714(4) 0.8934(4) 0.8189(4) 0.0205(11) Uani 1 1 d . . . . .
C9 C 0.4125(4) 0.9938(4) 0.8829(4) 0.0273(13) Uani 1 1 d . . . . .
H9 H 0.3907 1.0134 0.9305 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4844(4) 1.0642(4) 0.8769(4) 0.0289(13) Uani 1 1 d . . . . .
H10 H 0.5100 1.1325 0.9190 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5195(4) 1.0361(4) 0.8100(4) 0.0255(12) Uani 1 1 d . . . . .
H11 H 0.5686 1.0855 0.8065 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4046(4) 0.7466(4) 0.8748(4) 0.0262(12) Uani 1 1 d . . . . .
H12A H 0.4242 0.7245 0.8241 0.039 Uiso 1 1 calc R U . . .
H12B H 0.4062 0.7018 0.9025 0.039 Uiso 1 1 calc R U . . .
H12C H 0.4496 0.8152 0.9172 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3023(4) 0.7437(4) 0.8445(3) 0.0196(11) Uani 1 1 d . . . . .
C14 C 0.2874(4) 0.8168(4) 0.8195(4) 0.0211(11) Uani 1 1 d . . . . .
C15 C 0.1933(4) 0.8146(4) 0.7852(4) 0.0211(11) Uani 1 1 d . . . . .
C16 C 0.1801(4) 0.8901(5) 0.7524(4) 0.0312(14) Uani 1 1 d . . . . .
H16A H 0.1798 0.8675 0.6925 0.047 Uiso 1 1 calc R U . . .
H16B H 0.2337 0.9554 0.7909 0.047 Uiso 1 1 calc R U . . .
H16C H 0.1182 0.8963 0.7527 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7134(4) 1.0577(4) 0.6362(4) 0.0217(11) Uani 1 1 d . . . . .
H17 H 0.6613 1.0518 0.6569 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7946(4) 1.1455(4) 0.6695(4) 0.0287(13) Uani 1 1 d . . . . .
H18 H 0.8088 1.2090 0.7155 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8498(4) 1.1197(4) 0.6211(4) 0.0256(12) Uani 1 1 d . . . . .
H19 H 0.9110 1.1635 0.6280 0.031 Uiso 1 1 calc R U . . .
C20 C 0.8233(4) 0.7742(4) 0.5870(4) 0.0226(12) Uani 1 1 d . . . . .
H20 H 0.7891 0.7279 0.6040 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9230(4) 0.8050(4) 0.6035(4) 0.0267(13) Uani 1 1 d . . . . .
H21 H 0.9686 0.7850 0.6325 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9393(4) 0.8708(4) 0.5679(4) 0.0248(12) Uani 1 1 d . . . . .
H22 H 1.0005 0.9054 0.5677 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6306(4) 0.8104(4) 0.2974(4) 0.0242(12) Uani 1 1 d . . . . .
H23 H 0.5646 0.7661 0.2634 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6960(5) 0.8510(5) 0.2640(4) 0.0308(13) Uani 1 1 d . . . . .
H24 H 0.6841 0.8411 0.2052 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7804(4) 0.9079(5) 0.3346(4) 0.0288(13) Uani 1 1 d . . . . .
H25 H 0.8400 0.9452 0.3335 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4635(4) 0.6259(4) 0.5491(4) 0.0226(12) Uani 1 1 d . . . . .
H26 H 0.4925 0.6717 0.6097 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3889(4) 0.5301(4) 0.5135(4) 0.0251(12) Uani 1 1 d . . . . .
H27 H 0.3587 0.4991 0.5437 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3705(4) 0.4924(4) 0.4258(4) 0.0224(12) Uani 1 1 d . . . . .
H28 H 0.3231 0.4284 0.3827 0.027 Uiso 1 1 calc R U . . .
C29 C 0.6961(4) 0.6207(4) 0.3686(4) 0.0219(11) Uani 1 1 d . . . . .
H29 H 0.7619 0.6664 0.4007 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6663(4) 0.5259(4) 0.2988(4) 0.0266(12) Uani 1 1 d . . . . .
H30 H 0.7056 0.4947 0.2749 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5661(4) 0.4884(4) 0.2729(4) 0.0269(12) Uani 1 1 d . . . . .
H31 H 0.5228 0.4246 0.2262 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4207(4) 0.7801(4) 0.3262(4) 0.0226(12) Uani 1 1 d . . . . .
H32 H 0.4395 0.8508 0.3542 0.027 Uiso 1 1 calc R U . . .
C33 C 0.3463(4) 0.7161(5) 0.2454(4) 0.0270(12) Uani 1 1 d . . . . .
H33 H 0.3064 0.7336 0.2081 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3430(4) 0.6216(4) 0.2312(4) 0.0254(12) Uani 1 1 d . . . . .
H34 H 0.2988 0.5606 0.1815 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2157(4) 0.7945(5) 1.0163(4) 0.0320(14) Uani 1 1 d . . . . .
H35 H 0.2742 0.8014 1.0051 0.038 Uiso 1 1 calc R U . . .
C36 C 0.2112(5) 0.8502(6) 1.0965(5) 0.0481(19) Uani 1 1 d . . . . .
H36 H 0.2635 0.9005 1.1489 0.058 Uiso 1 1 calc R U . . .
C37 C 0.1136(5) 0.8158(6) 1.0828(5) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.0855 0.8387 1.1249 0.065 Uiso 1 1 calc R U . . .
C38 C -0.0505(4) 0.4283(5) 0.8583(4) 0.0381(17) Uani 1 1 d . . . . .
H38 H -0.0339 0.3780 0.8223 0.046 Uiso 1 1 calc R U . . .
C39 C -0.1086(4) 0.4139(7) 0.9061(5) 0.053(2) Uani 1 1 d . . . . .
H39 H -0.1383 0.3537 0.9095 0.064 Uiso 1 1 calc R U . . .
C40 C -0.1140(4) 0.5037(7) 0.9468(5) 0.049(2) Uani 1 1 d . . . . .
H40 H -0.1489 0.5182 0.9847 0.059 Uiso 1 1 calc R U . . .
C41 C -0.1100(4) 0.6989(4) 0.7512(4) 0.0272(13) Uani 1 1 d . . . . .
H41 H -0.1039 0.6908 0.6966 0.033 Uiso 1 1 calc R U . . .
C42 C -0.1723(4) 0.7381(5) 0.7831(5) 0.0385(16) Uani 1 1 d . . . . .
H42 H -0.2161 0.7611 0.7559 0.046 Uiso 1 1 calc R U . . .
C43 C -0.1567(5) 0.7363(6) 0.8620(5) 0.0463(19) Uani 1 1 d . . . . .
H43 H -0.1881 0.7593 0.9011 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1745(4) 0.4452(5) 0.8343(4) 0.0316(14) Uani 1 1 d . . . . .
H44 H 0.2099 0.4927 0.8941 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1791(4) 0.3516(5) 0.7957(5) 0.0374(16) Uani 1 1 d . . . . .
H45 H 0.2163 0.3232 0.8230 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1179(4) 0.3090(5) 0.7090(5) 0.0306(14) Uani 1 1 d . . . . .
H46 H 0.1056 0.2450 0.6646 0.037 Uiso 1 1 calc R U . . .
C47 C 0.1423(4) 0.6020(4) 0.6142(4) 0.0248(12) Uani 1 1 d . . . . .
H47 H 0.1693 0.6731 0.6387 0.030 Uiso 1 1 calc R U . . .
C48 C 0.1458(4) 0.5387(5) 0.5369(4) 0.0263(12) Uani 1 1 d . . . . .
H48 H 0.1741 0.5566 0.4992 0.032 Uiso 1 1 calc R U . . .
C49 C 0.0988(4) 0.4436(5) 0.5272(4) 0.0265(12) Uani 1 1 d . . . . .
H49 H 0.0890 0.3824 0.4805 0.032 Uiso 1 1 calc R U . . .
C50 C -0.1776(4) 0.4423(4) 0.6658(4) 0.0222(11) Uani 1 1 d . . . . .
H50 H -0.2010 0.4881 0.6985 0.027 Uiso 1 1 calc R U . . .
C51 C -0.2373(4) 0.3461(4) 0.5982(4) 0.0228(12) Uani 1 1 d . . . . .
H51 H -0.3062 0.3148 0.5761 0.027 Uiso 1 1 calc R U . . .
C52 C -0.1729(4) 0.3072(4) 0.5715(4) 0.0219(11) Uani 1 1 d . . . . .
H52 H -0.1901 0.2420 0.5265 0.026 Uiso 1 1 calc R U . . .
C53 C 0.7456(11) 0.8456(15) 0.0340(12) 0.073(3) Uani 0.373(11) 1 d G U P A 1
H53B H 0.6792 0.8007 0.0056 0.088 Uiso 0.373(11) 1 calc R U P A 1
C54 C 0.8091(13) 0.8327(14) 0.0960(13) 0.070(3) Uani 0.373(11) 1 d DG U P A 1
H54 H 0.7862 0.7791 0.1101 0.084 Uiso 0.373(11) 1 calc R U P A 1
C55 C 0.9062(13) 0.8983(14) 0.1376(13) 0.070(3) Uani 0.373(11) 1 d DG U P A 1
C56 C 0.9397(12) 0.9768(13) 0.1171(12) 0.074(3) Uani 0.373(11) 1 d DG U P A 1
H56 H 1.0061 1.0217 0.1455 0.089 Uiso 0.373(11) 1 calc R U P A 1
C57 C 0.8762(15) 0.9897(14) 0.0551(12) 0.073(3) Uani 0.373(11) 1 d G U P A 1
H57 H 0.8991 1.0433 0.0411 0.087 Uiso 0.373(11) 1 calc R U P A 1
C58 C 0.7791(14) 0.9241(17) 0.0135(11) 0.073(3) Uani 0.373(11) 1 d G U P A 1
H58 H 0.7357 0.9329 -0.0289 0.087 Uiso 0.373(11) 1 calc R U P A 1
C59 C 0.9766(14) 0.9010(16) 0.2193(13) 0.058(4) Uani 0.373(11) 1 d D U P A 1
H59A H 0.9507 0.9149 0.2665 0.087 Uiso 0.373(11) 1 calc R U P A 1
H59B H 1.0407 0.9538 0.2394 0.087 Uiso 0.373(11) 1 calc R U P A 1
H59C H 0.9827 0.8360 0.2036 0.087 Uiso 0.373(11) 1 calc R U P A 1
C53B C 0.7816(7) 0.8883(8) 0.0448(7) 0.067(2) Uani 0.627(11) 1 d DG U P A 2
C54B C 0.8352(8) 0.8675(8) 0.1068(7) 0.064(2) Uani 0.627(11) 1 d DG U P A 2
H54B H 0.8053 0.8113 0.1155 0.076 Uiso 0.627(11) 1 calc R U P A 2
C55B C 0.9327(8) 0.9290(9) 0.1562(7) 0.075(3) Uani 0.627(11) 1 d G U P A 2
H55B H 0.9694 0.9147 0.1986 0.090 Uiso 0.627(11) 1 calc R U P A 2
C56B C 0.9765(7) 1.0112(9) 0.1436(8) 0.081(3) Uani 0.627(11) 1 d G U P A 2
H56B H 1.0432 1.0532 0.1773 0.098 Uiso 0.627(11) 1 calc R U P A 2
C57B C 0.9229(9) 1.0320(8) 0.0816(8) 0.080(3) Uani 0.627(11) 1 d G U P A 2
H57B H 0.9528 1.0882 0.0729 0.096 Uiso 0.627(11) 1 calc R U P A 2
C58B C 0.8254(9) 0.9706(8) 0.0322(7) 0.070(3) Uani 0.627(11) 1 d DG U P A 2
H58B H 0.7887 0.9848 -0.0102 0.084 Uiso 0.627(11) 1 calc R U P A 2
C59B C 0.6755(10) 0.8193(11) -0.0133(9) 0.072(4) Uani 0.627(11) 1 d D U P A 2
H59D H 0.6725 0.7540 -0.0526 0.108 Uiso 0.627(11) 1 calc R U P A 2
H59E H 0.6476 0.8494 -0.0481 0.108 Uiso 0.627(11) 1 calc R U P A 2
H59F H 0.6385 0.8101 0.0238 0.108 Uiso 0.627(11) 1 calc R U P A 2
C61 C 0.4705(16) 0.5734(19) 0.0273(16) 0.097(5) Uani 0.271(6) 1 d DG U P B -1
C62 C 0.524(2) 0.556(2) 0.0916(17) 0.097(5) Uani 0.271(6) 1 d DG U P B -1
H62 H 0.5277 0.5864 0.1502 0.116 Uiso 0.271(6) 1 calc R U P B -1
C63 C 0.574(2) 0.493(3) 0.070(2) 0.100(5) Uani 0.271(6) 1 d G U P B -1
H63 H 0.6108 0.4806 0.1138 0.120 Uiso 0.271(6) 1 calc R U P B -1
C64 C 0.569(2) 0.448(3) -0.016(2) 0.099(5) Uani 0.271(6) 1 d G U P B -1
H64 H 0.6030 0.4047 -0.0308 0.119 Uiso 0.271(6) 1 calc R U P B -1
C65 C 0.515(2) 0.465(3) -0.0802(19) 0.100(5) Uani 0.271(6) 1 d G U P B -1
H65 H 0.5121 0.4346 -0.1389 0.120 Uiso 0.271(6) 1 calc R U P B -1
C66 C 0.466(2) 0.528(2) -0.0585(16) 0.096(5) Uani 0.271(6) 1 d DG U P B -1
H66 H 0.4289 0.5405 -0.1024 0.115 Uiso 0.271(6) 1 calc R U P B -1
C67 C 0.416(2) 0.643(2) 0.0520(17) 0.069(6) Uani 0.271(6) 1 d D U P B -1
H67A H 0.3536 0.6162 0.0042 0.103 Uiso 0.271(6) 1 calc R U P B -1
H67B H 0.4554 0.7099 0.0617 0.103 Uiso 0.271(6) 1 calc R U P B -1
H67C H 0.4056 0.6465 0.1058 0.103 Uiso 0.271(6) 1 calc R U P B -1
C61B C 0.434(3) 0.575(3) 0.043(2) 0.098(5) Uani 0.229(6) 1 d G U P B -2
H61B H 0.3954 0.6134 0.0562 0.117 Uiso 0.229(6) 1 calc R U P B -2
C62B C 0.401(2) 0.476(3) 0.029(2) 0.097(5) Uani 0.229(6) 1 d DG U P B -2
H62B H 0.3395 0.4461 0.0321 0.117 Uiso 0.229(6) 1 calc R U P B -2
C63B C 0.457(2) 0.420(2) 0.0101(17) 0.103(5) Uani 0.229(6) 1 d DG U P B -2
C64B C 0.546(2) 0.463(3) 0.005(2) 0.101(5) Uani 0.229(6) 1 d DG U P B -2
H64B H 0.5842 0.4246 -0.0074 0.121 Uiso 0.229(6) 1 calc R U P B -2
C65B C 0.579(2) 0.562(3) 0.020(2) 0.101(5) Uani 0.229(6) 1 d G U P B -2
H65B H 0.6402 0.5919 0.0166 0.121 Uiso 0.229(6) 1 calc R U P B -2
C66B C 0.523(3) 0.618(2) 0.039(2) 0.098(5) Uani 0.229(6) 1 d G U P B -2
H66B H 0.5457 0.6863 0.0484 0.118 Uiso 0.229(6) 1 calc R U P B -2
C67B C 0.419(3) 0.310(2) -0.005(3) 0.125(10) Uani 0.229(6) 1 d D U P B -2
H67D H 0.4219 0.2674 -0.0607 0.188 Uiso 0.229(6) 1 calc R U P B -2
H67E H 0.3514 0.2895 -0.0087 0.188 Uiso 0.229(6) 1 calc R U P B -2
H67F H 0.4593 0.3039 0.0431 0.188 Uiso 0.229(6) 1 calc R U P B -2
B1 B 0.8400(4) 0.9567(5) 0.5010(4) 0.0203(12) Uani 1 1 d . . . . .
H1 H 0.9034 0.9994 0.5034 0.024 Uiso 1 1 calc R U . . .
B2 B 0.4362(4) 0.5478(5) 0.3196(4) 0.0197(12) Uani 1 1 d . . . . .
H2 H 0.3880 0.4806 0.2724 0.024 Uiso 1 1 calc R U . . .
B3 B -0.0458(5) 0.6792(7) 0.9548(5) 0.0391(19) Uani 1 1 d . . . . .
H3 H -0.0780 0.6988 0.9979 0.047 Uiso 1 1 calc R U . . .
B4 B 0.0141(4) 0.3673(5) 0.6124(5) 0.0236(13) Uani 1 1 d . . . . .
H4 H -0.0010 0.3013 0.5627 0.028 Uiso 1 1 calc R U . . .
N1 N 0.8034(3) 1.0222(3) 0.5619(3) 0.0189(9) Uani 1 1 d . . . . .
N2 N 0.7177(3) 0.9825(3) 0.5711(3) 0.0169(9) Uani 1 1 d . . . . .
N3 N 0.8559(3) 0.8789(3) 0.5336(3) 0.0176(9) Uani 1 1 d . . . . .
N4 N 0.7826(3) 0.8178(3) 0.5448(3) 0.0184(9) Uani 1 1 d . . . . .
N5 N 0.7667(3) 0.9034(3) 0.4066(3) 0.0199(9) Uani 1 1 d . . . . .
N6 N 0.6729(3) 0.8418(3) 0.3832(3) 0.0193(9) Uani 1 1 d . . . . .
N7 N 0.4295(3) 0.5594(3) 0.4090(3) 0.0192(9) Uani 1 1 d . . . . .
N8 N 0.4877(3) 0.6434(3) 0.4862(3) 0.0178(9) Uani 1 1 d . . . . .
N9 N 0.5397(3) 0.5563(3) 0.3238(3) 0.0186(9) Uani 1 1 d . . . . .
N10 N 0.6197(3) 0.6392(3) 0.3845(3) 0.0184(9) Uani 1 1 d . . . . .
N11 N 0.4136(3) 0.6304(3) 0.3002(3) 0.0192(9) Uani 1 1 d . . . . .
N12 N 0.4623(3) 0.7294(3) 0.3594(3) 0.0204(9) Uani 1 1 d . . . . .
N13 N 0.0646(4) 0.7443(5) 0.9995(3) 0.0372(13) Uani 1 1 d . . . . .
N14 N 0.1272(3) 0.7299(4) 0.9570(3) 0.0279(11) Uani 1 1 d . . . . .
N15 N -0.0616(3) 0.5689(5) 0.9247(3) 0.0355(13) Uani 1 1 d . . . . .
N16 N -0.0212(3) 0.5233(4) 0.8702(3) 0.0286(11) Uani 1 1 d . . . . .
N17 N -0.0892(3) 0.6966(4) 0.8761(3) 0.0323(12) Uani 1 1 d . . . . .
N18 N -0.0594(3) 0.6737(3) 0.8076(3) 0.0235(10) Uani 1 1 d . . . . .
N19 N 0.0785(3) 0.3744(3) 0.6984(3) 0.0246(10) Uani 1 1 d . . . . .
N20 N 0.1133(3) 0.4592(3) 0.7755(3) 0.0233(10) Uani 1 1 d . . . . .
N21 N 0.0693(3) 0.4521(3) 0.5949(3) 0.0208(10) Uani 1 1 d . . . . .
N22 N 0.0959(3) 0.5507(3) 0.6507(3) 0.0210(9) Uani 1 1 d . . . . .
N23 N -0.0815(3) 0.3764(3) 0.6194(3) 0.0191(9) Uani 1 1 d . . . . .
N24 N -0.0829(3) 0.4620(3) 0.6784(3) 0.0173(9) Uani 1 1 d . . . . .
O1 O 0.6346(2) 0.8307(3) 0.6351(2) 0.0175(7) Uani 1 1 d . . . . .
O2 O 0.5098(2) 0.8769(3) 0.5321(2) 0.0192(8) Uani 1 1 d . . . . .
O3 O 0.2375(3) 0.6739(3) 0.8446(3) 0.0220(8) Uani 1 1 d . . . . .
O4 O 0.1153(2) 0.7495(3) 0.7761(3) 0.0222(8) Uani 1 1 d . . . . .
Tb1 Tb 0.60901(2) 0.79606(2) 0.49172(2) 0.01357(8) Uani 1 1 d . . . . .
Tb2 Tb 0.06989(2) 0.60734(2) 0.79488(2) 0.01608(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
C1 C2 1.507(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.288(6) . ?
C2 C3 1.408(7) . ?
C3 C4 1.420(7) . ?
C3 C6 1.502(7) . ?
C4 O2 1.265(6) . ?
C4 C5 1.510(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.396(8) . ?
C6 C7 1.402(7) . ?
C7 C8 1.383(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(8) . ?
C8 C14 1.504(7) . ?
C9 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.517(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O3 1.258(6) . ?
C13 C14 1.403(8) . ?
C14 C15 1.413(7) . ?
C15 O4 1.274(6) . ?
C15 C16 1.511(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.338(7) . ?
C17 C18 1.387(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(8) . ?
C18 H18 0.9500 . ?
C19 N1 1.350(7) . ?
C19 H19 0.9500 . ?
C20 N4 1.325(7) . ?
C20 C21 1.398(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(8) . ?
C21 H21 0.9500 . ?
C22 N3 1.339(7) . ?
C22 H22 0.9500 . ?
C23 N6 1.329(7) . ?
C23 C24 1.395(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.357(9) . ?
C24 H24 0.9500 . ?
C25 N5 1.350(7) . ?
C25 H25 0.9500 . ?
C26 N8 1.333(7) . ?
C26 C27 1.411(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(8) . ?
C27 H27 0.9500 . ?
C28 N7 1.348(7) . ?
C28 H28 0.9500 . ?
C29 N10 1.345(7) . ?
C29 C30 1.399(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(8) . ?
C30 H30 0.9500 . ?
C31 N9 1.339(7) . ?
C31 H31 0.9500 . ?
C32 N12 1.335(7) . ?
C32 C33 1.386(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 N11 1.356(7) . ?
C34 H34 0.9500 . ?
C35 N14 1.339(8) . ?
C35 C36 1.393(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(10) . ?
C36 H36 0.9500 . ?
C37 N13 1.344(9) . ?
C37 H37 0.9500 . ?
C38 N16 1.338(8) . ?
C38 C39 1.387(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(12) . ?
C39 H39 0.9500 . ?
C40 N15 1.343(8) . ?
C40 H40 0.9500 . ?
C41 N18 1.344(7) . ?
C41 C42 1.384(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.358(10) . ?
C42 H42 0.9500 . ?
C43 N17 1.357(8) . ?
C43 H43 0.9500 . ?
C44 N20 1.342(7) . ?
C44 C45 1.393(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(10) . ?
C45 H45 0.9500 . ?
C46 N19 1.353(7) . ?
C46 H46 0.9500 . ?
C47 N22 1.349(7) . ?
C47 C48 1.385(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(8) . ?
C48 H48 0.9500 . ?
C49 N21 1.342(7) . ?
C49 H49 0.9500 . ?
C50 N24 1.347(7) . ?
C50 C51 1.401(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(8) . ?
C51 H51 0.9500 . ?
C52 N23 1.349(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 H53B 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C59 1.557(17) . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C53B C54B 1.3900 . ?
C53B C58B 1.3900 . ?
C53B C59B 1.530(15) . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B H58B 0.9500 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.529(18) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B C67B 1.531(18) . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
B1 N1 1.517(7) . ?
B1 N5 1.529(8) . ?
B1 N3 1.553(7) . ?
B1 H1 1.0000 . ?
B2 N11 1.537(7) . ?
B2 N9 1.540(7) . ?
B2 N7 1.544(8) . ?
B2 H2 1.0000 . ?
B3 N15 1.525(11) . ?
B3 N17 1.532(9) . ?
B3 N13 1.548(9) . ?
B3 H3 1.0000 . ?
B4 N21 1.532(7) . ?
B4 N23 1.540(7) . ?
B4 N19 1.544(8) . ?
B4 H4 1.0000 . ?
N1 N2 1.367(6) . ?
N2 Tb1 2.552(4) . ?
N3 N4 1.367(6) . ?
N4 Tb1 2.490(4) . ?
N5 N6 1.363(6) . ?
N6 Tb1 2.559(4) . ?
N7 N8 1.370(6) . ?
N8 Tb1 2.540(4) . ?
N9 N10 1.362(6) . ?
N10 Tb1 2.561(4) . ?
N11 N12 1.368(6) . ?
N12 Tb1 2.470(4) . ?
N13 N14 1.363(7) . ?
N14 Tb2 2.557(5) . ?
N15 N16 1.352(7) . ?
N16 Tb2 2.551(4) . ?
N17 N18 1.349(7) . ?
N18 Tb2 2.485(4) . ?
N19 N20 1.362(7) . ?
N20 Tb2 2.487(4) . ?
N21 N22 1.366(6) . ?
N22 Tb2 2.530(5) . ?
N23 N24 1.369(6) . ?
N24 Tb2 2.524(4) . ?
O1 Tb1 2.284(4) . ?
O2 Tb1 2.298(3) . ?
O3 Tb2 2.307(3) . ?
O4 Tb2 2.289(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.2(5) . . ?
O1 C2 C1 114.7(4) . . ?
C3 C2 C1 121.0(5) . . ?
C2 C3 C4 122.9(5) . . ?
C2 C3 C6 118.3(5) . . ?
C4 C3 C6 118.8(4) . . ?
O2 C4 C3 123.9(5) . . ?
O2 C4 C5 116.3(5) . . ?
C3 C4 C5 119.8(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 117.5(5) . . ?
C11 C6 C3 122.2(5) . . ?
C7 C6 C3 120.3(5) . . ?
C8 C7 C6 122.5(5) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 118.3(5) . . ?
C7 C8 C14 120.3(5) . . ?
C9 C8 C14 121.4(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C14 125.9(5) . . ?
O3 C13 C12 115.2(5) . . ?
C14 C13 C12 118.9(5) . . ?
C13 C14 C15 121.8(5) . . ?
C13 C14 C8 120.0(5) . . ?
C15 C14 C8 117.9(5) . . ?
O4 C15 C14 124.4(5) . . ?
O4 C15 C16 115.6(5) . . ?
C14 C15 C16 119.9(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 111.5(5) . . ?
N2 C17 H17 124.2 . . ?
C18 C17 H17 124.2 . . ?
C19 C18 C17 104.3(5) . . ?
C19 C18 H18 127.8 . . ?
C17 C18 H18 127.8 . . ?
N1 C19 C18 109.1(5) . . ?
N1 C19 H19 125.4 . . ?
C18 C19 H19 125.4 . . ?
N4 C20 C21 111.6(5) . . ?
N4 C20 H20 124.2 . . ?
C21 C20 H20 124.2 . . ?
C22 C21 C20 103.5(5) . . ?
C22 C21 H21 128.3 . . ?
C20 C21 H21 128.3 . . ?
N3 C22 C21 109.7(5) . . ?
N3 C22 H22 125.2 . . ?
C21 C22 H22 125.2 . . ?
N6 C23 C24 111.0(5) . . ?
N6 C23 H23 124.5 . . ?
C24 C23 H23 124.5 . . ?
C25 C24 C23 104.3(5) . . ?
C25 C24 H24 127.9 . . ?
C23 C24 H24 127.9 . . ?
N5 C25 C24 109.5(5) . . ?
N5 C25 H25 125.2 . . ?
C24 C25 H25 125.2 . . ?
N8 C26 C27 111.0(5) . . ?
N8 C26 H26 124.5 . . ?
C27 C26 H26 124.5 . . ?
C28 C27 C26 103.8(5) . . ?
C28 C27 H27 128.1 . . ?
C26 C27 H27 128.1 . . ?
N7 C28 C27 109.9(5) . . ?
N7 C28 H28 125.0 . . ?
C27 C28 H28 125.0 . . ?
N10 C29 C30 111.5(5) . . ?
N10 C29 H29 124.3 . . ?
C30 C29 H29 124.3 . . ?
C31 C30 C29 103.5(5) . . ?
C31 C30 H30 128.3 . . ?
C29 C30 H30 128.3 . . ?
N9 C31 C30 109.3(5) . . ?
N9 C31 H31 125.4 . . ?
C30 C31 H31 125.4 . . ?
N12 C32 C33 111.1(5) . . ?
N12 C32 H32 124.5 . . ?
C33 C32 H32 124.5 . . ?
C34 C33 C32 104.9(5) . . ?
C34 C33 H33 127.5 . . ?
C32 C33 H33 127.5 . . ?
N11 C34 C33 108.4(5) . . ?
N11 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
N14 C35 C36 111.4(6) . . ?
N14 C35 H35 124.3 . . ?
C36 C35 H35 124.3 . . ?
C37 C36 C35 104.3(6) . . ?
C37 C36 H36 127.8 . . ?
C35 C36 H36 127.8 . . ?
N13 C37 C36 108.4(6) . . ?
N13 C37 H37 125.8 . . ?
C36 C37 H37 125.8 . . ?
N16 C38 C39 110.3(8) . . ?
N16 C38 H38 124.9 . . ?
C39 C38 H38 124.9 . . ?
C40 C39 C38 105.3(6) . . ?
C40 C39 H39 127.3 . . ?
C38 C39 H39 127.3 . . ?
N15 C40 C39 108.5(7) . . ?
N15 C40 H40 125.7 . . ?
C39 C40 H40 125.7 . . ?
N18 C41 C42 111.0(6) . . ?
N18 C41 H41 124.5 . . ?
C42 C41 H41 124.5 . . ?
C43 C42 C41 104.4(6) . . ?
C43 C42 H42 127.8 . . ?
C41 C42 H42 127.8 . . ?
N17 C43 C42 109.3(6) . . ?
N17 C43 H43 125.4 . . ?
C42 C43 H43 125.4 . . ?
N20 C44 C45 110.8(6) . . ?
N20 C44 H44 124.6 . . ?
C45 C44 H44 124.6 . . ?
C46 C45 C44 105.0(5) . . ?
C46 C45 H45 127.5 . . ?
C44 C45 H45 127.5 . . ?
N19 C46 C45 108.0(6) . . ?
N19 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
N22 C47 C48 112.0(5) . . ?
N22 C47 H47 124.0 . . ?
C48 C47 H47 124.0 . . ?
C49 C48 C47 104.1(5) . . ?
C49 C48 H48 128.0 . . ?
C47 C48 H48 128.0 . . ?
N21 C49 C48 108.6(5) . . ?
N21 C49 H49 125.7 . . ?
C48 C49 H49 125.7 . . ?
N24 C50 C51 111.6(5) . . ?
N24 C50 H50 124.2 . . ?
C51 C50 H50 124.2 . . ?
C52 C51 C50 104.0(5) . . ?
C52 C51 H51 128.0 . . ?
C50 C51 H51 128.0 . . ?
N23 C52 C51 109.1(5) . . ?
N23 C52 H52 125.4 . . ?
C51 C52 H52 125.4 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 H53B 120.0 . . ?
C58 C53 H53B 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 C59 122.6(7) . . ?
C56 C55 C59 116.4(7) . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54B C53B C58B 120.0 . . ?
C54B C53B C59B 121.0(6) . . ?
C58B C53B C59B 118.9(6) . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C57B C58B C53B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C53B C58B H58B 120.0 . . ?
C53B C59B H59D 109.5 . . ?
C53B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C53B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 119.5(8) . . ?
C66 C61 C67 120.5(8) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C66B C61B H61B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B C67B 120.7(8) . . ?
C62B C63B C67B 119.3(8) . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C63B C67B H67D 109.5 . . ?
C63B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C63B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
N1 B1 N5 110.6(4) . . ?
N1 B1 N3 108.0(4) . . ?
N5 B1 N3 110.4(4) . . ?
N1 B1 H1 109.3 . . ?
N5 B1 H1 109.3 . . ?
N3 B1 H1 109.3 . . ?
N11 B2 N9 110.4(4) . . ?
N11 B2 N7 109.4(4) . . ?
N9 B2 N7 108.6(4) . . ?
N11 B2 H2 109.5 . . ?
N9 B2 H2 109.5 . . ?
N7 B2 H2 109.5 . . ?
N15 B3 N17 110.2(5) . . ?
N15 B3 N13 109.4(5) . . ?
N17 B3 N13 109.3(6) . . ?
N15 B3 H3 109.3 . . ?
N17 B3 H3 109.3 . . ?
N13 B3 H3 109.3 . . ?
N21 B4 N23 109.4(4) . . ?
N21 B4 N19 109.2(5) . . ?
N23 B4 N19 110.5(5) . . ?
N21 B4 H4 109.3 . . ?
N23 B4 H4 109.3 . . ?
N19 B4 H4 109.3 . . ?
C19 N1 N2 109.4(4) . . ?
C19 N1 B1 128.7(4) . . ?
N2 N1 B1 121.4(4) . . ?
C17 N2 N1 105.6(4) . . ?
C17 N2 Tb1 129.9(3) . . ?
N1 N2 Tb1 123.8(3) . . ?
C22 N3 N4 109.3(4) . . ?
C22 N3 B1 128.8(4) . . ?
N4 N3 B1 121.0(4) . . ?
C20 N4 N3 106.0(4) . . ?
C20 N4 Tb1 129.2(3) . . ?
N3 N4 Tb1 124.8(3) . . ?
C25 N5 N6 108.9(5) . . ?
C25 N5 B1 128.3(5) . . ?
N6 N5 B1 122.8(4) . . ?
C23 N6 N5 106.2(4) . . ?
C23 N6 Tb1 131.1(3) . . ?
N5 N6 Tb1 122.5(3) . . ?
C28 N7 N8 109.2(4) . . ?
C28 N7 B2 128.0(5) . . ?
N8 N7 B2 122.8(4) . . ?
C26 N8 N7 106.1(4) . . ?
C26 N8 Tb1 131.6(4) . . ?
N7 N8 Tb1 122.2(3) . . ?
C31 N9 N10 110.3(4) . . ?
C31 N9 B2 128.0(5) . . ?
N10 N9 B2 121.7(4) . . ?
C29 N10 N9 105.4(4) . . ?
C29 N10 Tb1 131.5(3) . . ?
N9 N10 Tb1 122.9(3) . . ?
C34 N11 N12 109.4(4) . . ?
C34 N11 B2 129.3(5) . . ?
N12 N11 B2 121.2(4) . . ?
C32 N12 N11 106.2(4) . . ?
C32 N12 Tb1 128.5(4) . . ?
N11 N12 Tb1 125.0(3) . . ?
C37 N13 N14 110.5(5) . . ?
C37 N13 B3 127.6(5) . . ?
N14 N13 B3 121.7(5) . . ?
C35 N14 N13 105.3(5) . . ?
C35 N14 Tb2 131.8(4) . . ?
N13 N14 Tb2 122.9(3) . . ?
C40 N15 N16 110.0(7) . . ?
C40 N15 B3 127.6(6) . . ?
N16 N15 B3 122.4(5) . . ?
C38 N16 N15 105.9(5) . . ?
C38 N16 Tb2 130.6(5) . . ?
N15 N16 Tb2 123.0(4) . . ?
N18 N17 C43 109.2(5) . . ?
N18 N17 B3 120.9(5) . . ?
C43 N17 B3 129.9(6) . . ?
C41 N18 N17 106.1(5) . . ?
C41 N18 Tb2 127.8(4) . . ?
N17 N18 Tb2 126.0(4) . . ?
C46 N19 N20 110.2(5) . . ?
C46 N19 B4 128.3(5) . . ?
N20 N19 B4 121.1(4) . . ?
C44 N20 N19 106.0(5) . . ?
C44 N20 Tb2 129.3(4) . . ?
N19 N20 Tb2 124.6(3) . . ?
C49 N21 N22 110.7(4) . . ?
C49 N21 B4 127.6(5) . . ?
N22 N21 B4 121.7(4) . . ?
C47 N22 N21 104.7(5) . . ?
C47 N22 Tb2 132.0(4) . . ?
N21 N22 Tb2 123.1(3) . . ?
C52 N23 N24 110.2(4) . . ?
C52 N23 B4 127.9(5) . . ?
N24 N23 B4 121.9(4) . . ?
C50 N24 N23 105.1(4) . . ?
C50 N24 Tb2 131.6(4) . . ?
N23 N24 Tb2 122.8(3) . . ?
C2 O1 Tb1 137.4(3) . . ?
C4 O2 Tb1 137.4(3) . . ?
C13 O3 Tb2 136.6(3) . . ?
C15 O4 Tb2 137.9(3) . . ?
O1 Tb1 O2 73.17(12) . . ?
O1 Tb1 N12 134.00(13) . . ?
O2 Tb1 N12 72.96(14) . . ?
O1 Tb1 N4 79.82(13) . . ?
O2 Tb1 N4 139.31(14) . . ?
N12 Tb1 N4 144.26(15) . . ?
O1 Tb1 N8 74.81(13) . . ?
O2 Tb1 N8 86.21(13) . . ?
N12 Tb1 N8 72.77(14) . . ?
N4 Tb1 N8 115.53(13) . . ?
O1 Tb1 N2 78.22(13) . . ?
O2 Tb1 N2 74.70(13) . . ?
N12 Tb1 N2 120.66(14) . . ?
N4 Tb1 N2 70.35(14) . . ?
N8 Tb1 N2 150.52(14) . . ?
O1 Tb1 N6 147.07(13) . . ?
O2 Tb1 N6 111.65(13) . . ?
N12 Tb1 N6 75.47(14) . . ?
N4 Tb1 N6 76.79(14) . . ?
N8 Tb1 N6 136.68(14) . . ?
N2 Tb1 N6 72.28(14) . . ?
O1 Tb1 N10 122.22(13) . . ?
O2 Tb1 N10 146.59(13) . . ?
N12 Tb1 N10 76.52(14) . . ?
N4 Tb1 N10 73.98(14) . . ?
N8 Tb1 N10 71.92(13) . . ?
N2 Tb1 N10 134.36(13) . . ?
N6 Tb1 N10 72.60(14) . . ?
O4 Tb2 O3 72.84(13) . . ?
O4 Tb2 N18 74.35(14) . . ?
O3 Tb2 N18 136.23(14) . . ?
O4 Tb2 N20 139.49(14) . . ?
O3 Tb2 N20 76.31(14) . . ?
N18 Tb2 N20 144.62(15) . . ?
O4 Tb2 N24 116.96(13) . . ?
O3 Tb2 N24 144.90(14) . . ?
N18 Tb2 N24 76.81(15) . . ?
N20 Tb2 N24 76.71(15) . . ?
O4 Tb2 N22 75.66(14) . . ?
O3 Tb2 N22 79.53(14) . . ?
N18 Tb2 N22 118.90(15) . . ?
N20 Tb2 N22 73.43(15) . . ?
N24 Tb2 N22 71.55(14) . . ?
O4 Tb2 N16 143.87(16) . . ?
O3 Tb2 N16 121.74(14) . . ?
N18 Tb2 N16 74.08(16) . . ?
N20 Tb2 N16 75.62(16) . . ?
N24 Tb2 N16 71.75(15) . . ?
N22 Tb2 N16 136.22(16) . . ?
O4 Tb2 N14 84.34(15) . . ?
O3 Tb2 N14 74.17(14) . . ?
N18 Tb2 N14 74.52(15) . . ?
N20 Tb2 N14 111.74(16) . . ?
N24 Tb2 N14 137.53(14) . . ?
N22 Tb2 N14 150.70(15) . . ?
N16 Tb2 N14 70.67(16) . . ?

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
O1 C2 C3 C4 -1.8(8) . . . . ?
C1 C2 C3 C4 -179.1(5) . . . . ?
O1 C2 C3 C6 175.3(4) . . . . ?
C1 C2 C3 C6 -2.0(7) . . . . ?
C2 C3 C4 O2 -4.2(8) . . . . ?
C6 C3 C4 O2 178.7(5) . . . . ?
C2 C3 C4 C5 176.6(5) . . . . ?
C6 C3 C4 C5 -0.4(7) . . . . ?
C2 C3 C6 C11 92.9(6) . . . . ?
C4 C3 C6 C11 -89.9(6) . . . . ?
C2 C3 C6 C7 -86.9(6) . . . . ?
C4 C3 C6 C7 90.3(6) . . . . ?
C11 C6 C7 C8 -1.7(8) . . . . ?
C3 C6 C7 C8 178.1(5) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C6 C7 C8 C14 177.1(5) . . . . ?
C7 C8 C9 C10 3.5(8) . . . . ?
C14 C8 C9 C10 -174.9(5) . . . . ?
C8 C9 C10 C11 -2.6(9) . . . . ?
C9 C10 C11 C6 -0.5(9) . . . . ?
C7 C6 C11 C10 2.7(8) . . . . ?
C3 C6 C11 C10 -177.1(5) . . . . ?
O3 C13 C14 C15 -4.4(9) . . . . ?
C12 C13 C14 C15 175.8(5) . . . . ?
O3 C13 C14 C8 -177.3(5) . . . . ?
C12 C13 C14 C8 2.8(8) . . . . ?
C7 C8 C14 C13 74.5(7) . . . . ?
C9 C8 C14 C13 -107.1(6) . . . . ?
C7 C8 C14 C15 -98.8(6) . . . . ?
C9 C8 C14 C15 79.6(7) . . . . ?
C13 C14 C15 O4 1.8(9) . . . . ?
C8 C14 C15 O4 174.9(5) . . . . ?
C13 C14 C15 C16 -175.1(5) . . . . ?
C8 C14 C15 C16 -2.0(8) . . . . ?
N2 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 N1 0.4(7) . . . . ?
N4 C20 C21 C22 0.1(7) . . . . ?
C20 C21 C22 N3 0.4(7) . . . . ?
N6 C23 C24 C25 0.6(7) . . . . ?
C23 C24 C25 N5 -0.9(7) . . . . ?
N8 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 N7 0.5(6) . . . . ?
N10 C29 C30 C31 0.6(7) . . . . ?
C29 C30 C31 N9 -0.1(7) . . . . ?
N12 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 N11 -0.9(6) . . . . ?
N14 C35 C36 C37 -0.1(9) . . . . ?
C35 C36 C37 N13 0.1(10) . . . . ?
N16 C38 C39 C40 0.5(7) . . . . ?
C38 C39 C40 N15 -0.1(7) . . . . ?
N18 C41 C42 C43 0.4(7) . . . . ?
C41 C42 C43 N17 -0.8(8) . . . . ?
N20 C44 C45 C46 0.7(7) . . . . ?
C44 C45 C46 N19 -0.9(7) . . . . ?
N22 C47 C48 C49 -0.3(6) . . . . ?
C47 C48 C49 N21 0.5(6) . . . . ?
N24 C50 C51 C52 1.2(6) . . . . ?
C50 C51 C52 N23 -0.7(6) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 C55 C59 168(2) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C59 C55 C56 C57 -169.0(19) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C58B C53B C54B C55B 0.0 . . . . ?
C59B C53B C54B C55B 177.2(10) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C53B 0.0 . . . . ?
C54B C53B C58B C57B 0.0 . . . . ?
C59B C53B C58B C57B -177.3(10) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 180.0(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 -180.0(3) . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C61B C62B C63B C67B 180.0(3) . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C67B C63B C64B C65B -180.0(3) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C18 C19 N1 N2 -0.4(6) . . . . ?
C18 C19 N1 B1 -172.5(5) . . . . ?
N5 B1 N1 C19 -129.1(5) . . . . ?
N3 B1 N1 C19 110.0(6) . . . . ?
N5 B1 N1 N2 59.7(6) . . . . ?
N3 B1 N1 N2 -61.2(6) . . . . ?
C18 C17 N2 N1 0.0(6) . . . . ?
C18 C17 N2 Tb1 171.1(4) . . . . ?
C19 N1 N2 C17 0.3(6) . . . . ?
B1 N1 N2 C17 173.0(5) . . . . ?
C19 N1 N2 Tb1 -171.6(3) . . . . ?
B1 N1 N2 Tb1 1.2(6) . . . . ?
C21 C22 N3 N4 -0.7(7) . . . . ?
C21 C22 N3 B1 168.3(5) . . . . ?
N1 B1 N3 C22 -113.0(6) . . . . ?
N5 B1 N3 C22 126.0(6) . . . . ?
N1 B1 N3 N4 54.8(6) . . . . ?
N5 B1 N3 N4 -66.2(6) . . . . ?
C21 C20 N4 N3 -0.5(6) . . . . ?
C21 C20 N4 Tb1 178.6(4) . . . . ?
C22 N3 N4 C20 0.7(6) . . . . ?
B1 N3 N4 C20 -169.2(5) . . . . ?
C22 N3 N4 Tb1 -178.4(4) . . . . ?
B1 N3 N4 Tb1 11.7(6) . . . . ?
C24 C25 N5 N6 0.9(7) . . . . ?
C24 C25 N5 B1 -178.6(5) . . . . ?
N1 B1 N5 C25 121.5(6) . . . . ?
N3 B1 N5 C25 -119.1(6) . . . . ?
N1 B1 N5 N6 -57.9(6) . . . . ?
N3 B1 N5 N6 61.5(6) . . . . ?
C24 C23 N6 N5 -0.1(6) . . . . ?
C24 C23 N6 Tb1 -175.9(4) . . . . ?
C25 N5 N6 C23 -0.4(6) . . . . ?
B1 N5 N6 C23 179.1(5) . . . . ?
C25 N5 N6 Tb1 175.8(4) . . . . ?
B1 N5 N6 Tb1 -4.7(6) . . . . ?
C27 C28 N7 N8 -0.5(6) . . . . ?
C27 C28 N7 B2 178.2(5) . . . . ?
N11 B2 N7 C28 120.4(5) . . . . ?
N9 B2 N7 C28 -119.0(5) . . . . ?
N11 B2 N7 N8 -60.9(6) . . . . ?
N9 B2 N7 N8 59.6(6) . . . . ?
C27 C26 N8 N7 -0.1(6) . . . . ?
C27 C26 N8 Tb1 177.9(3) . . . . ?
C28 N7 N8 C26 0.4(5) . . . . ?
B2 N7 N8 C26 -178.5(4) . . . . ?
C28 N7 N8 Tb1 -177.9(3) . . . . ?
B2 N7 N8 Tb1 3.3(6) . . . . ?
C30 C31 N9 N10 -0.4(6) . . . . ?
C30 C31 N9 B2 -179.9(5) . . . . ?
N11 B2 N9 C31 -118.9(6) . . . . ?
N7 B2 N9 C31 121.1(6) . . . . ?
N11 B2 N9 N10 61.7(6) . . . . ?
N7 B2 N9 N10 -58.3(6) . . . . ?
C30 C29 N10 N9 -0.8(6) . . . . ?
C30 C29 N10 Tb1 -175.4(4) . . . . ?
C31 N9 N10 C29 0.8(6) . . . . ?
B2 N9 N10 C29 -179.7(5) . . . . ?
C31 N9 N10 Tb1 175.9(4) . . . . ?
B2 N9 N10 Tb1 -4.5(6) . . . . ?
C33 C34 N11 N12 0.4(6) . . . . ?
C33 C34 N11 B2 175.4(5) . . . . ?
N9 B2 N11 C34 119.2(6) . . . . ?
N7 B2 N11 C34 -121.4(6) . . . . ?
N9 B2 N11 N12 -66.4(6) . . . . ?
N7 B2 N11 N12 53.1(6) . . . . ?
C33 C32 N12 N11 -0.9(6) . . . . ?
C33 C32 N12 Tb1 172.8(4) . . . . ?
C34 N11 N12 C32 0.3(6) . . . . ?
B2 N11 N12 C32 -175.2(4) . . . . ?
C34 N11 N12 Tb1 -173.7(3) . . . . ?
B2 N11 N12 Tb1 10.9(6) . . . . ?
C36 C37 N13 N14 0.0(10) . . . . ?
C36 C37 N13 B3 176.2(7) . . . . ?
N15 B3 N13 C37 -118.8(8) . . . . ?
N17 B3 N13 C37 120.4(8) . . . . ?
N15 B3 N13 N14 57.0(8) . . . . ?
N17 B3 N13 N14 -63.7(8) . . . . ?
C36 C35 N14 N13 0.1(8) . . . . ?
C36 C35 N14 Tb2 176.9(5) . . . . ?
C37 N13 N14 C35 0.0(8) . . . . ?
B3 N13 N14 C35 -176.5(6) . . . . ?
C37 N13 N14 Tb2 -177.2(5) . . . . ?
B3 N13 N14 Tb2 6.3(8) . . . . ?
C39 C40 N15 N16 -0.4(7) . . . . ?
C39 C40 N15 B3 -179.6(6) . . . . ?
N17 B3 N15 C40 -117.0(6) . . . . ?
N13 B3 N15 C40 122.8(6) . . . . ?
N17 B3 N15 N16 63.8(7) . . . . ?
N13 B3 N15 N16 -56.4(7) . . . . ?
C39 C38 N16 N15 -0.7(6) . . . . ?
C39 C38 N16 Tb2 -172.3(4) . . . . ?
C40 N15 N16 C38 0.6(6) . . . . ?
B3 N15 N16 C38 180.0(5) . . . . ?
C40 N15 N16 Tb2 173.0(4) . . . . ?
B3 N15 N16 Tb2 -7.6(7) . . . . ?
C42 C43 N17 N18 0.9(8) . . . . ?
C42 C43 N17 B3 179.3(7) . . . . ?
N15 B3 N17 N18 -58.3(7) . . . . ?
N13 B3 N17 N18 61.9(8) . . . . ?
N15 B3 N17 C43 123.4(7) . . . . ?
N13 B3 N17 C43 -116.4(7) . . . . ?
C42 C41 N18 N17 0.1(7) . . . . ?
C42 C41 N18 Tb2 -176.7(4) . . . . ?
C43 N17 N18 C41 -0.6(7) . . . . ?
B3 N17 N18 C41 -179.2(6) . . . . ?
C43 N17 N18 Tb2 176.3(4) . . . . ?
B3 N17 N18 Tb2 -2.3(8) . . . . ?
C45 C46 N19 N20 0.8(6) . . . . ?
C45 C46 N19 B4 173.0(5) . . . . ?
N21 B4 N19 C46 -113.9(6) . . . . ?
N23 B4 N19 C46 125.7(6) . . . . ?
N21 B4 N19 N20 57.4(6) . . . . ?
N23 B4 N19 N20 -62.9(6) . . . . ?
C45 C44 N20 N19 -0.3(6) . . . . ?
C45 C44 N20 Tb2 -178.9(4) . . . . ?
C46 N19 N20 C44 -0.4(6) . . . . ?
B4 N19 N20 C44 -173.2(5) . . . . ?
C46 N19 N20 Tb2 178.4(3) . . . . ?
B4 N19 N20 Tb2 5.6(6) . . . . ?
C48 C49 N21 N22 -0.5(6) . . . . ?
C48 C49 N21 B4 179.9(5) . . . . ?
N23 B4 N21 C49 -122.7(6) . . . . ?
N19 B4 N21 C49 116.3(6) . . . . ?
N23 B4 N21 N22 57.8(7) . . . . ?
N19 B4 N21 N22 -63.2(6) . . . . ?
C48 C47 N22 N21 0.0(6) . . . . ?
C48 C47 N22 Tb2 174.4(4) . . . . ?
C49 N21 N22 C47 0.3(6) . . . . ?
B4 N21 N22 C47 179.9(5) . . . . ?
C49 N21 N22 Tb2 -174.7(3) . . . . ?
B4 N21 N22 Tb2 4.8(6) . . . . ?
C51 C52 N23 N24 -0.1(6) . . . . ?
C51 C52 N23 B4 -179.4(5) . . . . ?
N21 B4 N23 C52 122.9(6) . . . . ?
N19 B4 N23 C52 -116.8(6) . . . . ?
N21 B4 N23 N24 -56.3(7) . . . . ?
N19 B4 N23 N24 63.9(6) . . . . ?
C51 C50 N24 N23 -1.2(6) . . . . ?
C51 C50 N24 Tb2 -172.6(3) . . . . ?
C52 N23 N24 C50 0.8(6) . . . . ?
B4 N23 N24 C50 -179.9(5) . . . . ?
C52 N23 N24 Tb2 173.1(3) . . . . ?
B4 N23 N24 Tb2 -7.5(6) . . . . ?
C3 C2 O1 Tb1 -1.1(8) . . . . ?
C1 C2 O1 Tb1 176.3(4) . . . . ?
C3 C4 O2 Tb1 14.0(8) . . . . ?
C5 C4 O2 Tb1 -166.8(3) . . . . ?
C14 C13 O3 Tb2 9.1(9) . . . . ?
C12 C13 O3 Tb2 -171.0(4) . . . . ?
C14 C15 O4 Tb2 -3.9(9) . . . . ?
C16 C15 O4 Tb2 173.1(4) . . . . ?

_refine_diff_density_max         2.239
_refine_diff_density_min         -2.282
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_LM231217a_0m
_database_code_depnum_ccdc_archive 'CCDC 1979794'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Department of Chemistry, Purdue University
United States of America
;
_audit_update_record             
;
2020-01-23 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '	C75 H81 B6 Gd3 N36 O6, C7 H8'
_chemical_formula_sum            'C82 H89 B6 Gd3 N36 O6'
_chemical_formula_weight         2211.50

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   23.3920(11)
_cell_length_b                   23.3920(11)
_cell_length_c                   29.8357(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14138.4(15)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      3.0168
_cell_measurement_theta_max      28.2090

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             6618
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.157
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            105765
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.990
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3480
_reflns_number_gt                3078
_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       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A toluene molecule is disordered around a six-fold rotinversion axis, 
split over six symmetry equivalent positions. The benzene ring was 
constrained to resemble an ideal hexagon with 1.39 Angstrom C-C bond 
distances (AFIX 66). The C-C(methyl) bond distance was restrained to 
a target value of 1.56(2) Angstrom (DFIX), and the methyl C-atom was 
restrained to be in plane with the phenyl ring C atoms (FLAT). Uij 
components of ADPs for disordered atoms closer to each other than 2.0 
Angstrom were restrained to be similar (SIMU 0.01). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+105.6668P] 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         3480
_refine_ls_number_parameters     249
_refine_ls_number_restraints     131
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.194
_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
Gd1 Gd 0.38150(2) 0.04816(2) 0.083333 0.02903(8) Uani 1 2 d S T P . .
N1 N 0.38593(14) -0.02470(14) 0.14452(9) 0.0354(6) Uani 1 1 d . . . . .
O1 O 0.45541(11) 0.13124(12) 0.03719(8) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.39296(16) -0.07837(14) 0.13680(10) 0.0389(7) Uani 1 1 d . . . . .
N3 N 0.32456(14) -0.06678(14) 0.04978(10) 0.0370(6) Uani 1 1 d . . . . .
N4 N 0.34284(15) -0.11248(14) 0.05921(10) 0.0393(7) Uani 1 1 d . . . . .
N5 N 0.47282(15) 0.02019(14) 0.06374(10) 0.0370(6) Uani 1 1 d . . . . .
C1 C 0.6078(2) 0.333333 0.083333 0.0488(14) Uani 1 2 d S T P . .
H1 H 0.567231 0.333331 0.083331 0.059 Uiso 1 2 calc R U P . .
N6 N 0.46592(15) -0.04068(15) 0.07005(10) 0.0381(6) Uani 1 1 d . . . . .
C2 C 0.6067(2) 0.2734(2) 0.083333 0.0492(14) Uani 1 2 d S T P . .
C3 C 0.5430(2) 0.2097(2) 0.083333 0.0432(12) Uani 1 2 d S T P . .
C4 C 0.51158(17) 0.18281(17) 0.04180(14) 0.0422(8) Uani 1 1 d . . . . .
C5 C 0.5468(2) 0.2145(2) -0.00131(16) 0.0552(11) Uani 1 1 d . . . . .
H5A H 0.514462 0.201887 -0.025597 0.083 Uiso 1 1 calc R U . . .
H5B H 0.578151 0.199648 -0.008484 0.083 Uiso 1 1 calc R U . . .
H5C H 0.570615 0.262628 0.002107 0.083 Uiso 1 1 calc R U . . .
C6 C 0.53560(18) 0.05872(19) 0.05129(12) 0.0414(8) Uani 1 1 d . . . . .
H6 H 0.554823 0.104357 0.044545 0.050 Uiso 1 1 calc R U . . .
C7 C 0.5692(2) 0.0242(2) 0.04940(14) 0.0481(9) Uani 1 1 d . . . . .
H7 H 0.614048 0.040499 0.041369 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3998(2) -0.0636(2) 0.21027(13) 0.0521(10) Uani 1 1 d . . . . .
H8 H 0.404281 -0.068369 0.241486 0.062 Uiso 1 1 calc R U . . .
C9 C 0.38994(19) -0.01639(19) 0.18899(12) 0.0415(8) Uani 1 1 d . . . . .
H9 H 0.386464 0.017490 0.204114 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5234(2) -0.0387(2) 0.06173(13) 0.0467(9) Uani 1 1 d . . . . .
H10 H 0.530908 -0.074965 0.064016 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4017(2) -0.1016(2) 0.17606(13) 0.0508(10) Uani 1 1 d . . . . .
H11 H 0.408037 -0.138447 0.179416 0.061 Uiso 1 1 calc R U . . .
C12 C 0.27045(18) -0.09802(19) 0.02433(13) 0.0430(8) Uani 1 1 d . . . . .
H12 H 0.246798 -0.078042 0.012753 0.052 Uiso 1 1 calc R U . . .
C13 C 0.2532(2) -0.1631(2) 0.01697(15) 0.0553(11) Uani 1 1 d . . . . .
H13 H 0.217073 -0.195573 0.000083 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3007(2) -0.1700(2) 0.03984(15) 0.0540(10) Uani 1 1 d . . . . .
H14 H 0.303057 -0.209295 0.041573 0.065 Uiso 1 1 calc R U . . .
B1 B 0.4016(2) -0.0978(2) 0.08874(14) 0.0426(9) Uani 1 1 d . . . . .
H1B H 0.4073(19) -0.140(2) 0.0919(13) 0.046(11) Uiso 1 1 d . . . . .
C15 C 0.667(2) 0.331(2) -0.1939(4) 0.100(5) Uani 0.1667 1 d DG U P A -1
C16 C 0.612(2) 0.322(2) -0.1704(8) 0.088(5) Uani 0.1667 1 d G U P A -1
H16 H 0.576420 0.322173 -0.185983 0.105 Uiso 0.1667 1 calc R U P A -1
C17 C 0.6090(16) 0.314(2) -0.1242(8) 0.092(5) Uani 0.1667 1 d G U P A -1
H17 H 0.571471 0.308797 -0.108093 0.110 Uiso 0.1667 1 calc R U P A -1
C18 C 0.6610(16) 0.3147(14) -0.1014(4) 0.093(5) Uani 0.1667 1 d G U P A -1
H18 H 0.658985 0.309275 -0.069767 0.111 Uiso 0.1667 1 calc R U P A -1
C19 C 0.7159(15) 0.3229(19) -0.1249(8) 0.089(5) Uani 0.1667 1 d G U P A -1
H19 H 0.751449 0.323130 -0.109329 0.107 Uiso 0.1667 1 calc R U P A -1
C20 C 0.7189(18) 0.331(2) -0.1712(8) 0.087(5) Uani 0.1667 1 d G U P A -1
H20 H 0.756399 0.336506 -0.187219 0.104 Uiso 0.1667 1 calc R U P A -1
C21 C 0.672(3) 0.338(3) -0.2449(6) 0.076(5) Uani 0.1667 1 d D U P A -1
H21A H 0.667194 0.297437 -0.258285 0.113 Uiso 0.1667 1 calc R U P A -1
H21B H 0.714621 0.375464 -0.253109 0.113 Uiso 0.1667 1 calc R U P A -1
H21C H 0.636371 0.344951 -0.256029 0.113 Uiso 0.1667 1 calc R U P A -1


_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
Gd1 O1 2.302(2) . ?
Gd1 O1 2.302(2) 16_544 ?
Gd1 N3 2.534(3) 16_544 ?
Gd1 N3 2.535(3) . ?
Gd1 N1 2.535(3) 16_544 ?
Gd1 N1 2.535(3) . ?
Gd1 N5 2.594(3) 16_544 ?
Gd1 N5 2.594(3) . ?
N1 C9 1.337(4) . ?
N1 N2 1.365(4) . ?
O1 C4 1.271(4) . ?
N2 C11 1.349(5) . ?
N2 B1 1.548(5) . ?
N3 C12 1.337(5) . ?
N3 N4 1.365(4) . ?
N4 C14 1.338(5) . ?
N4 B1 1.521(6) . ?
N5 C6 1.335(5) . ?
N5 N6 1.364(4) . ?
C1 C2 1.390(3) . ?
C1 C2 1.390(3) 3_665 ?
C1 H1 0.9500 . ?
N6 C10 1.345(5) . ?
N6 B1 1.533(5) . ?
C2 C3 1.490(7) . ?
C3 C4 1.417(5) . ?
C3 C4 1.417(5) 16_544 ?
C4 C5 1.507(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.381(5) . ?
C6 H6 0.9500 . ?
C7 C10 1.369(6) . ?
C7 H7 0.9500 . ?
C8 C11 1.369(6) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
B1 H1B 1.07(4) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C21 1.528(15) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O1 74.22(12) . 16_544 ?
O1 Gd1 N3 146.24(9) . 16_544 ?
O1 Gd1 N3 115.70(9) 16_544 16_544 ?
O1 Gd1 N3 115.70(9) . . ?
O1 Gd1 N3 146.24(9) 16_544 . ?
N3 Gd1 N3 75.03(13) 16_544 . ?
O1 Gd1 N1 76.78(9) . 16_544 ?
O1 Gd1 N1 137.07(9) 16_544 16_544 ?
N3 Gd1 N1 75.39(9) 16_544 16_544 ?
N3 Gd1 N1 75.61(9) . 16_544 ?
O1 Gd1 N1 137.07(9) . . ?
O1 Gd1 N1 76.78(9) 16_544 . ?
N3 Gd1 N1 75.61(9) 16_544 . ?
N3 Gd1 N1 75.39(9) . . ?
N1 Gd1 N1 143.19(13) 16_544 . ?
O1 Gd1 N5 80.32(9) . 16_544 ?
O1 Gd1 N5 73.30(9) 16_544 16_544 ?
N3 Gd1 N5 72.89(9) 16_544 16_544 ?
N3 Gd1 N5 138.36(9) . 16_544 ?
N1 Gd1 N5 71.16(9) 16_544 16_544 ?
N1 Gd1 N5 120.22(9) . 16_544 ?
O1 Gd1 N5 73.30(9) . . ?
O1 Gd1 N5 80.32(9) 16_544 . ?
N3 Gd1 N5 138.36(9) 16_544 . ?
N3 Gd1 N5 72.89(9) . . ?
N1 Gd1 N5 120.22(9) 16_544 . ?
N1 Gd1 N5 71.16(9) . . ?
N5 Gd1 N5 146.81(13) 16_544 . ?
C9 N1 N2 105.6(3) . . ?
C9 N1 Gd1 129.8(2) . . ?
N2 N1 Gd1 124.1(2) . . ?
C4 O1 Gd1 136.0(2) . . ?
C11 N2 N1 109.7(3) . . ?
C11 N2 B1 128.1(3) . . ?
N1 N2 B1 121.3(3) . . ?
C12 N3 N4 105.7(3) . . ?
C12 N3 Gd1 131.0(2) . . ?
N4 N3 Gd1 123.0(2) . . ?
C14 N4 N3 109.7(3) . . ?
C14 N4 B1 127.3(3) . . ?
N3 N4 B1 123.0(3) . . ?
C6 N5 N6 105.0(3) . . ?
C6 N5 Gd1 131.2(2) . . ?
N6 N5 Gd1 123.4(2) . . ?
C2 C1 C2 121.9(6) . 3_665 ?
C2 C1 H1 119.0 . . ?
C2 C1 H1 119.0 3_665 . ?
C10 N6 N5 110.2(3) . . ?
C10 N6 B1 128.7(3) . . ?
N5 N6 B1 120.9(3) . . ?
C1 C2 C1 118.1(6) 2_655 . ?
C1 C2 C3 121.0(3) 2_655 . ?
C1 C2 C3 121.0(3) . . ?
C4 C3 C4 122.5(4) . 16_544 ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C2 118.7(2) 16_544 . ?
O1 C4 C3 125.2(4) . . ?
O1 C4 C5 115.2(4) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 C7 111.9(3) . . ?
N5 C6 H6 124.1 . . ?
C7 C6 H6 124.1 . . ?
C10 C7 C6 104.4(3) . . ?
C10 C7 H7 127.8 . . ?
C6 C7 H7 127.8 . . ?
C11 C8 C9 104.3(3) . . ?
C11 C8 H8 127.8 . . ?
C9 C8 H8 127.8 . . ?
N1 C9 C8 111.4(3) . . ?
N1 C9 H9 124.3 . . ?
C8 C9 H9 124.3 . . ?
N6 C10 C7 108.5(3) . . ?
N6 C10 H10 125.7 . . ?
C7 C10 H10 125.7 . . ?
N2 C11 C8 109.0(4) . . ?
N2 C11 H11 125.5 . . ?
C8 C11 H11 125.5 . . ?
N3 C12 C13 111.5(4) . . ?
N3 C12 H12 124.2 . . ?
C13 C12 H12 124.2 . . ?
C14 C13 C12 103.9(4) . . ?
C14 C13 H13 128.0 . . ?
C12 C13 H13 128.0 . . ?
N4 C14 C13 109.2(4) . . ?
N4 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
N4 B1 N6 111.6(3) . . ?
N4 B1 N2 111.5(3) . . ?
N6 B1 N2 107.2(3) . . ?
N4 B1 H1B 111(2) . . ?
N6 B1 H1B 109(2) . . ?
N2 B1 H1B 107(2) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C21 122(3) . . ?
C20 C15 C21 118(3) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 N2 C11 -0.5(4) . . . . ?
Gd1 N1 N2 C11 172.5(3) . . . . ?
C9 N1 N2 B1 -170.7(3) . . . . ?
Gd1 N1 N2 B1 2.4(4) . . . . ?
C12 N3 N4 C14 0.0(4) . . . . ?
Gd1 N3 N4 C14 174.7(3) . . . . ?
C12 N3 N4 B1 -178.2(3) . . . . ?
Gd1 N3 N4 B1 -3.5(4) . . . . ?
C6 N5 N6 C10 0.2(4) . . . . ?
Gd1 N5 N6 C10 -173.1(2) . . . . ?
C6 N5 N6 B1 174.5(3) . . . . ?
Gd1 N5 N6 B1 1.2(4) . . . . ?
C2 C1 C2 C1 0.000(0) 3_665 . . 2_655 ?
C2 C1 C2 C3 180.0 3_665 . . . ?
C1 C2 C3 C4 -94.27(16) 2_655 . . . ?
C1 C2 C3 C4 85.74(16) . . . . ?
C1 C2 C3 C4 85.73(16) 2_655 . . 16_544 ?
C1 C2 C3 C4 -94.27(16) . . . 16_544 ?
Gd1 O1 C4 C3 -9.5(5) . . . . ?
Gd1 O1 C4 C5 167.9(2) . . . . ?
C4 C3 C4 O1 4.6(3) 16_544 . . . ?
C2 C3 C4 O1 -175.4(3) . . . . ?
C4 C3 C4 C5 -172.7(4) 16_544 . . . ?
C2 C3 C4 C5 7.3(4) . . . . ?
N6 N5 C6 C7 0.0(4) . . . . ?
Gd1 N5 C6 C7 172.6(3) . . . . ?
N5 C6 C7 C10 -0.3(5) . . . . ?
N2 N1 C9 C8 0.3(4) . . . . ?
Gd1 N1 C9 C8 -172.2(3) . . . . ?
C11 C8 C9 N1 0.0(5) . . . . ?
N5 N6 C10 C7 -0.4(4) . . . . ?
B1 N6 C10 C7 -174.1(4) . . . . ?
C6 C7 C10 N6 0.4(5) . . . . ?
N1 N2 C11 C8 0.6(5) . . . . ?
B1 N2 C11 C8 169.9(4) . . . . ?
C9 C8 C11 N2 -0.3(5) . . . . ?
N4 N3 C12 C13 -0.1(4) . . . . ?
Gd1 N3 C12 C13 -174.2(3) . . . . ?
N3 C12 C13 C14 0.1(5) . . . . ?
N3 N4 C14 C13 0.0(5) . . . . ?
B1 N4 C14 C13 178.2(4) . . . . ?
C12 C13 C14 N4 -0.1(5) . . . . ?
C14 N4 B1 N6 123.2(4) . . . . ?
N3 N4 B1 N6 -58.8(4) . . . . ?
C14 N4 B1 N2 -116.9(4) . . . . ?
N3 N4 B1 N2 61.1(4) . . . . ?
C10 N6 B1 N4 -127.9(4) . . . . ?
N5 N6 B1 N4 58.9(4) . . . . ?
C10 N6 B1 N2 109.7(4) . . . . ?
N5 N6 B1 N2 -63.5(4) . . . . ?
C11 N2 B1 N4 131.8(4) . . . . ?
N1 N2 B1 N4 -60.1(4) . . . . ?
C11 N2 B1 N6 -105.8(4) . . . . ?
N1 N2 B1 N6 62.4(4) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C21 C15 C16 C17 178(2) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C21 C15 C20 C19 -178(2) . . . . ?

_refine_diff_density_max         2.582
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.090

