# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CMPD1(UP4376)
_database_code_depnum_ccdc_archive 'CCDC 1404761'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H60 Ce Li4 N12'
_chemical_formula_weight         1213.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'F d d d '
_symmetry_Int_Tables_number      70

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/4, -y+3/4, z+1/2'
'x, y+1/2, z+1/2'
'-x, y+3/4, z+3/4'
'x+1/4, -y+1/2, z+3/4'
'-x+1/4, -y+5/4, z+1'
'x+1/2, y, z+1/2'
'-x+1/2, y+1/4, z+3/4'
'x+3/4, -y, z+3/4'
'-x+3/4, -y+3/4, z+1'
'x+1/2, y+1/2, z'
'-x+1/2, y+3/4, z+1/4'
'x+3/4, -y+1/2, z+1/4'
'-x+3/4, -y+5/4, z+1/2'
'-x, -y, -z'
'x, -y-1/4, -z-1/4'
'-x-1/4, y, -z-1/4'
'x-1/4, y-3/4, -z-1/2'
'-x, -y+1/2, -z+1/2'
'x, -y+1/4, -z+1/4'
'-x-1/4, y+1/2, -z+1/4'
'x-1/4, y-1/4, -z'
'-x+1/2, -y, -z+1/2'
'x+1/2, -y-1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x+1/4, y-3/4, -z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/4, -z-1/4'
'-x+1/4, y+1/2, -z-1/4'
'x+1/4, y-1/4, -z-1/2'

_cell_length_a                   11.4483(7)
_cell_length_b                   43.060(2)
_cell_length_c                   24.5220(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12088.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(1)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04

_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4976
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            74593
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.53
_reflns_number_total             3485
_reflns_number_gt                3141
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+12.7519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3485
_refine_ls_number_parameters     257
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0639
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.6250 0.1250 0.6250 0.03186(7) Uani 1 4 d S . .
N1 N 0.66263(13) 0.08011(3) 0.56682(6) 0.0369(3) Uani 1 1 d . . .
N2 N 0.55988(13) 0.09596(3) 0.54617(6) 0.0382(3) Uani 1 1 d . A .
N3 N 0.6250 0.1250 0.40523(9) 0.0463(5) Uani 1 2 d S . .
N4 N 0.6250 0.00103(5) 0.6250 0.0596(6) Uani 1 2 d S . .
C1 C 0.7464(4) 0.06702(19) 0.5292(2) 0.0340(11) Uani 0.67 1 d PGU A 1
C2 C 0.8564(5) 0.0588(2) 0.54892(17) 0.0430(10) Uani 0.67 1 d PGU A 1
H2 H 0.8775 0.0638 0.5845 0.057 Uiso 0.67 1 calc PR A 1
C3 C 0.9347(4) 0.04300(14) 0.51530(18) 0.0492(10) Uani 0.67 1 d PGU A 1
H3 H 1.0081 0.0375 0.5284 0.065 Uiso 0.67 1 calc PR A 1
C4 C 0.9030(3) 0.03545(10) 0.46200(17) 0.0468(11) Uani 0.67 1 d PGU A 1
H4 H 0.9553 0.0249 0.4396 0.062 Uiso 0.67 1 calc PR A 1
C5 C 0.7930(3) 0.04369(11) 0.44231(13) 0.0421(10) Uani 0.67 1 d PGU A 1
H5 H 0.7719 0.0387 0.4068 0.056 Uiso 0.67 1 calc PR A 1
C6 C 0.7147(3) 0.05948(14) 0.4759(2) 0.0358(8) Uani 0.67 1 d PGU A 1
H6 H 0.6413 0.0650 0.4628 0.048 Uiso 0.67 1 calc PR A 1
C1' C 0.7213(9) 0.0672(4) 0.5262(4) 0.0307(18) Uani 0.33 1 d PGU A 2
C2' C 0.8354(10) 0.0588(4) 0.5394(4) 0.043(2) Uani 0.33 1 d PGU A 2
H2' H 0.8658 0.0638 0.5735 0.057 Uiso 0.33 1 calc PR A 2
C3' C 0.9041(7) 0.0429(3) 0.5016(4) 0.0427(17) Uani 0.33 1 d PGU A 2
H3' H 0.9803 0.0373 0.5105 0.057 Uiso 0.33 1 calc PR A 2
C4' C 0.8587(6) 0.0355(2) 0.4505(3) 0.049(2) Uani 0.33 1 d PGU A 2
H4' H 0.9045 0.0249 0.4253 0.065 Uiso 0.33 1 calc PR A 2
C5' C 0.7445(6) 0.0439(2) 0.4372(3) 0.057(3) Uani 0.33 1 d PGU A 2
H5' H 0.7141 0.0389 0.4031 0.076 Uiso 0.33 1 calc PR A 2
C6' C 0.6758(6) 0.0597(3) 0.4750(4) 0.045(2) Uani 0.33 1 d PGU A 2
H6' H 0.5996 0.0653 0.4662 0.060 Uiso 0.33 1 calc PR A 2
C7 C 0.4588(3) 0.07726(8) 0.5497(2) 0.0404(11) Uani 0.67 1 d PGU A 1
C8 C 0.4613(2) 0.04487(8) 0.5503(2) 0.0438(8) Uani 0.67 1 d PGU A 1
H8 H 0.5318 0.0344 0.5460 0.058 Uiso 0.67 1 calc PR A 1
C9 C 0.3580(3) 0.02816(6) 0.5574(2) 0.0633(11) Uani 0.67 1 d PGU A 1
H9 H 0.3597 0.0066 0.5578 0.084 Uiso 0.67 1 calc PR A 1
C10 C 0.2523(2) 0.04383(6) 0.5639(2) 0.0727(13) Uani 0.67 1 d PGU A 1
H10 H 0.1835 0.0327 0.5686 0.097 Uiso 0.67 1 calc PR A 1
C11 C 0.2498(2) 0.07622(6) 0.56324(19) 0.0685(11) Uani 0.67 1 d PGU A 1
H11 H 0.1794 0.0867 0.5676 0.091 Uiso 0.67 1 calc PR A 1
C12 C 0.3531(3) 0.09293(6) 0.55613(19) 0.0478(9) Uani 0.67 1 d PGU A 1
H12 H 0.3515 0.1145 0.5557 0.064 Uiso 0.67 1 calc PR A 1
C7' C 0.4477(6) 0.08380(18) 0.5577(4) 0.042(2) Uani 0.33 1 d PGU A 2
C8' C 0.4305(6) 0.05173(17) 0.5579(4) 0.058(2) Uani 0.33 1 d PGU A 2
H8' H 0.4928 0.0384 0.5507 0.078 Uiso 0.33 1 calc PR A 2
C9' C 0.3200(7) 0.03958(14) 0.5687(4) 0.079(3) Uani 0.33 1 d PGU A 2
H9' H 0.3085 0.0182 0.5688 0.105 Uiso 0.33 1 calc PR A 2
C10' C 0.2266(5) 0.05949(19) 0.5794(4) 0.098(3) Uani 0.33 1 d PGU A 2
H10' H 0.1530 0.0514 0.5866 0.131 Uiso 0.33 1 calc PR A 2
C11' C 0.2438(5) 0.09156(18) 0.5792(4) 0.096(3) Uani 0.33 1 d PGU A 2
H11' H 0.1816 0.1048 0.5863 0.128 Uiso 0.33 1 calc PR A 2
C12' C 0.3544(7) 0.10371(14) 0.5683(4) 0.066(3) Uani 0.33 1 d PGU A 2
H12' H 0.3658 0.1251 0.5682 0.088 Uiso 0.33 1 calc PR A 2
C13 C 0.7112(2) 0.11229(5) 0.37626(9) 0.0609(5) Uani 1 1 d . . .
H13 H 0.7731 0.1033 0.3951 0.081 Uiso 1 1 calc R . .
C14 C 0.7139(3) 0.11168(6) 0.31964(11) 0.0785(8) Uani 1 1 d . . .
H14 H 0.7756 0.1023 0.3012 0.104 Uiso 1 1 calc R . .
C15 C 0.6250 0.1250 0.29181(15) 0.0841(13) Uani 1 2 d S . .
H15 H 0.6250 0.1250 0.2539 0.112 Uiso 1 2 calc SR . .
C16 C 0.5661(3) -0.01497(5) 0.66230(12) 0.0790(7) Uani 1 1 d . A .
H16 H 0.5249 -0.0040 0.6887 0.105 Uiso 1 1 calc R . .
C17 C 0.5628(4) -0.04672(6) 0.66399(15) 0.1042(11) Uani 1 1 d . . .
H17 H 0.5200 -0.0571 0.6906 0.139 Uiso 1 1 calc R A .
C18 C 0.6250 -0.06278(8) 0.6250 0.1068(18) Uani 1 2 d S . .
H18 H 0.6250 -0.0844 0.6250 0.142 Uiso 1 2 calc SR . .
Li1 Li 0.6250 0.1250 0.49057(17) 0.0456(9) Uani 1 2 d S . .
Li2 Li 0.6250 0.04850(10) 0.6250 0.0511(11) Uani 1 2 d S . .


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
Ce1 N2 2.4199(13) . ?
Ce1 N2 2.4199(13) 22_556 ?
Ce1 N2 2.4199(13) 27_656 ?
Ce1 N2 2.4199(13) 8_644 ?
Ce1 N1 2.4408(14) 27_656 ?
Ce1 N1 2.4408(14) 22_556 ?
Ce1 N1 2.4408(13) . ?
Ce1 N1 2.4408(14) 8_644 ?
Ce1 Li2 3.294(4) . ?
Ce1 Li2 3.294(4) 22_556 ?
Ce1 Li1 3.296(4) 22_556 ?
Ce1 Li1 3.296(4) . ?
N1 C1' 1.325(8) . ?
N1 C1 1.444(4) . ?
N1 N2 1.451(2) . ?
N1 Li2 2.018(3) . ?
N2 C7 1.412(3) . ?
N2 C7' 1.415(6) . ?
N2 Li1 1.995(3) . ?
N3 C13 1.333(3) . ?
N3 C13 1.333(3) 8_644 ?
N3 Li1 2.093(5) . ?
N4 C16 1.329(3) . ?
N4 C16 1.329(3) 27_656 ?
N4 Li2 2.044(5) . ?
C1 C6 1.3950 . ?
C1 C2 1.3950 . ?
C2 C3 1.3949 . ?
C3 C4 1.3949 . ?
C4 C5 1.3951 . ?
C5 C6 1.3949 . ?
C1' C2' 1.3950 . ?
C1' C6' 1.3950 . ?
C1' Li2 2.781(14) . ?
C2' C3' 1.3949 . ?
C3' C4' 1.3950 . ?
C4' C5' 1.3951 . ?
C5' C6' 1.3950 . ?
C7 C12 1.3951 . ?
C7 C8 1.3952 . ?
C8 C9 1.3948 . ?
C8 Li2 2.626(5) . ?
C9 C10 1.3951 . ?
C10 C11 1.3951 . ?
C11 C12 1.3949 . ?
C7' C12' 1.3949 . ?
C7' C8' 1.3950 . ?
C8' C9' 1.3949 . ?
C8' Li2 2.773(10) . ?
C9' C10' 1.3948 . ?
C10' C11' 1.3950 . ?
C11' C12' 1.3949 . ?
C13 C14 1.389(3) . ?
C14 C15 1.353(4) . ?
C15 C14 1.353(4) 8_644 ?
C16 C17 1.368(3) . ?
C17 C18 1.378(4) . ?
C18 C17 1.378(4) 27_656 ?
Li1 N2 1.995(3) 8_644 ?
Li2 N1 2.018(3) 27_656 ?
Li2 C8 2.626(5) 27_656 ?
Li2 C8' 2.773(9) 27_656 ?
Li2 C1' 2.781(14) 27_656 ?

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
N2 Ce1 N2 144.11(7) . 22_556 ?
N2 Ce1 N2 117.77(7) . 27_656 ?
N2 Ce1 N2 73.97(6) 22_556 27_656 ?
N2 Ce1 N2 73.97(6) . 8_644 ?
N2 Ce1 N2 117.77(6) 22_556 8_644 ?
N2 Ce1 N2 144.11(7) 27_656 8_644 ?
N2 Ce1 N1 90.19(5) . 27_656 ?
N2 Ce1 N1 83.57(4) 22_556 27_656 ?
N2 Ce1 N1 34.74(5) 27_656 27_656 ?
N2 Ce1 N1 158.51(5) 8_644 27_656 ?
N2 Ce1 N1 158.51(5) . 22_556 ?
N2 Ce1 N1 34.74(5) 22_556 22_556 ?
N2 Ce1 N1 83.57(4) 27_656 22_556 ?
N2 Ce1 N1 90.19(5) 8_644 22_556 ?
N1 Ce1 N1 108.46(7) 27_656 22_556 ?
N2 Ce1 N1 34.74(5) . . ?
N2 Ce1 N1 158.51(5) 22_556 . ?
N2 Ce1 N1 90.19(5) 27_656 . ?
N2 Ce1 N1 83.57(4) 8_644 . ?
N1 Ce1 N1 75.26(7) 27_656 . ?
N1 Ce1 N1 159.67(7) 22_556 . ?
N2 Ce1 N1 83.57(4) . 8_644 ?
N2 Ce1 N1 90.19(5) 22_556 8_644 ?
N2 Ce1 N1 158.51(5) 27_656 8_644 ?
N2 Ce1 N1 34.74(5) 8_644 8_644 ?
N1 Ce1 N1 159.67(7) 27_656 8_644 ?
N1 Ce1 N1 75.26(7) 22_556 8_644 ?
N1 Ce1 N1 108.46(7) . 8_644 ?
N2 Ce1 Li2 58.89(3) . . ?
N2 Ce1 Li2 121.11(3) 22_556 . ?
N2 Ce1 Li2 58.89(3) 27_656 . ?
N2 Ce1 Li2 121.11(3) 8_644 . ?
N1 Ce1 Li2 37.63(3) 27_656 . ?
N1 Ce1 Li2 142.37(3) 22_556 . ?
N1 Ce1 Li2 37.63(3) . . ?
N1 Ce1 Li2 142.37(3) 8_644 . ?
N2 Ce1 Li2 121.11(3) . 22_556 ?
N2 Ce1 Li2 58.89(3) 22_556 22_556 ?
N2 Ce1 Li2 121.11(3) 27_656 22_556 ?
N2 Ce1 Li2 58.89(3) 8_644 22_556 ?
N1 Ce1 Li2 142.37(3) 27_656 22_556 ?
N1 Ce1 Li2 37.63(3) 22_556 22_556 ?
N1 Ce1 Li2 142.37(3) . 22_556 ?
N1 Ce1 Li2 37.63(3) 8_644 22_556 ?
Li2 Ce1 Li2 180.0 . 22_556 ?
N2 Ce1 Li1 143.01(3) . 22_556 ?
N2 Ce1 Li1 36.99(3) 22_556 22_556 ?
N2 Ce1 Li1 36.99(3) 27_656 22_556 ?
N2 Ce1 Li1 143.01(3) 8_644 22_556 ?
N1 Ce1 Li1 54.23(3) 27_656 22_556 ?
N1 Ce1 Li1 54.23(3) 22_556 22_556 ?
N1 Ce1 Li1 125.77(3) . 22_556 ?
N1 Ce1 Li1 125.77(3) 8_644 22_556 ?
Li2 Ce1 Li1 90.0 . 22_556 ?
Li2 Ce1 Li1 90.0 22_556 22_556 ?
N2 Ce1 Li1 36.99(3) . . ?
N2 Ce1 Li1 143.01(3) 22_556 . ?
N2 Ce1 Li1 143.01(3) 27_656 . ?
N2 Ce1 Li1 36.99(3) 8_644 . ?
N1 Ce1 Li1 125.77(3) 27_656 . ?
N1 Ce1 Li1 125.77(3) 22_556 . ?
N1 Ce1 Li1 54.23(3) . . ?
N1 Ce1 Li1 54.23(3) 8_644 . ?
Li2 Ce1 Li1 90.0 . . ?
Li2 Ce1 Li1 90.0 22_556 . ?
Li1 Ce1 Li1 180.0 22_556 . ?
C1' N1 C1 11.3(7) . . ?
C1' N1 N2 110.2(6) . . ?
C1 N1 N2 119.9(3) . . ?
C1' N1 Li2 110.9(8) . . ?
C1 N1 Li2 109.2(4) . . ?
N2 N1 Li2 113.00(10) . . ?
C1' N1 Ce1 149.6(8) . . ?
C1 N1 Ce1 143.1(3) . . ?
N2 N1 Ce1 71.84(8) . . ?
Li2 N1 Ce1 94.77(10) . . ?
C7 N2 C7' 14.9(4) . . ?
C7 N2 N1 112.0(2) . . ?
C7' N2 N1 119.5(4) . . ?
C7 N2 Li1 134.8(3) . . ?
C7' N2 Li1 135.0(5) . . ?
N1 N2 Li1 103.32(10) . . ?
C7 N2 Ce1 119.9(2) . . ?
C7' N2 Ce1 108.2(4) . . ?
N1 N2 Ce1 73.42(7) . . ?
Li1 N2 Ce1 96.14(10) . . ?
C13 N3 C13 115.6(3) . 8_644 ?
C13 N3 Li1 122.20(13) . . ?
C13 N3 Li1 122.20(13) 8_644 . ?
C16 N4 C16 117.5(3) . 27_656 ?
C16 N4 Li2 121.23(14) . . ?
C16 N4 Li2 121.23(14) 27_656 . ?
C6 C1 C2 120.0 . . ?
C6 C1 N1 121.1(3) . . ?
C2 C1 N1 118.5(3) . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C1 120.0 . . ?
N1 C1' C2' 114.1(8) . . ?
N1 C1' C6' 125.7(7) . . ?
C2' C1' C6' 120.0 . . ?
N1 C1' Li2 42.7(5) . . ?
C2' C1' Li2 95.3(5) . . ?
C6' C1' Li2 124.7(6) . . ?
C3' C2' C1' 120.0 . . ?
C2' C3' C4' 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C6' C5' C4' 120.0 . . ?
C1' C6' C5' 120.0 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 N2 116.2(2) . . ?
C8 C7 N2 123.7(3) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 Li2 123.3(3) . . ?
C7 C8 Li2 87.8(2) . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C7 120.0 . . ?
C12' C7' C8' 120.0 . . ?
C12' C7' N2 120.3(5) . . ?
C8' C7' N2 119.7(5) . . ?
C9' C8' C7' 120.0 . . ?
C9' C8' Li2 126.6(5) . . ?
C7' C8' Li2 86.5(4) . . ?
C10' C9' C8' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C7' C12' C11' 120.0 . . ?
N3 C13 C14 123.8(2) . . ?
C15 C14 C13 118.7(3) . . ?
C14 C15 C14 119.4(3) 8_644 . ?
N4 C16 C17 123.6(3) . . ?
C16 C17 C18 117.8(3) . . ?
C17 C18 C17 119.8(4) . 27_656 ?
N2 Li1 N2 93.75(19) 8_644 . ?
N2 Li1 N3 133.12(10) 8_644 . ?
N2 Li1 N3 133.12(10) . . ?
N2 Li1 Ce1 46.88(10) 8_644 . ?
N2 Li1 Ce1 46.88(10) . . ?
N3 Li1 Ce1 180.0 . . ?
N1 Li2 N1 95.19(19) 27_656 . ?
N1 Li2 N4 132.40(10) 27_656 . ?
N1 Li2 N4 132.40(10) . . ?
N1 Li2 C8 72.5(4) 27_656 27_656 ?
N1 Li2 C8 112.4(4) . 27_656 ?
N4 Li2 C8 86.6(3) . 27_656 ?
N1 Li2 C8 112.41(12) 27_656 . ?
N1 Li2 C8 72.50(11) . . ?
N4 Li2 C8 86.58(12) . . ?
C8 Li2 C8 173.2(4) 27_656 . ?
N1 Li2 C8' 73.6(8) 27_656 27_656 ?
N1 Li2 C8' 102.4(7) . 27_656 ?
N4 Li2 C8' 92.9(7) . 27_656 ?
C8 Li2 C8' 10.1(10) 27_656 27_656 ?
C8 Li2 C8' 172.1(9) . 27_656 ?
N1 Li2 C8' 102.39(18) 27_656 . ?
N1 Li2 C8' 73.6(2) . . ?
N4 Li2 C8' 92.87(18) . . ?
C8 Li2 C8' 172.1(6) 27_656 . ?
C8 Li2 C8' 10.07(19) . . ?
C8' Li2 C8' 174.3(8) 27_656 . ?
N1 Li2 C1' 26.4(3) 27_656 27_656 ?
N1 Li2 C1' 120.4(3) . 27_656 ?
N4 Li2 C1' 106.8(3) . 27_656 ?
C8 Li2 C1' 72.1(5) 27_656 27_656 ?
C8 Li2 C1' 110.0(2) . 27_656 ?
C8' Li2 C1' 77.6(9) 27_656 27_656 ?
C8' Li2 C1' 100.7(3) . 27_656 ?
N1 Li2 C1' 120.4(3) 27_656 . ?
N1 Li2 C1' 26.4(3) . . ?
N4 Li2 C1' 106.8(3) . . ?
C8 Li2 C1' 110.0(5) 27_656 . ?
C8 Li2 C1' 72.1(3) . . ?
C8' Li2 C1' 100.7(8) 27_656 . ?
C8' Li2 C1' 77.6(3) . . ?
C1' Li2 C1' 146.4(6) 27_656 . ?
N1 Li2 Ce1 47.60(10) 27_656 . ?
N1 Li2 Ce1 47.60(10) . . ?
N4 Li2 Ce1 180.0 . . ?
C8 Li2 Ce1 93.4(3) 27_656 . ?
C8 Li2 Ce1 93.42(12) . . ?
C8' Li2 Ce1 87.1(7) 27_656 . ?
C8' Li2 Ce1 87.13(18) . . ?
C1' Li2 Ce1 73.2(3) 27_656 . ?
C1' Li2 Ce1 73.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.048
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ether pyridine hexanes'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_CMPD2(UP4364)
_database_code_depnum_ccdc_archive 'CCDC 1404762'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H80 Ce N16 Na4'
_chemical_formula_weight         1593.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9504(7)
_cell_length_b                   16.2467(9)
_cell_length_c                   19.0053(11)
_cell_angle_alpha                83.136(3)
_cell_angle_beta                 83.696(3)
_cell_angle_gamma                84.993(3)
_cell_volume                     4238.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(1)
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03

_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            147398
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.61
_reflns_number_total             19328
_reflns_number_gt                15796
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0585P)²+3.8807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19328
_refine_ls_number_parameters     983
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE.
;

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.272154(11) 0.274310(11) 0.260020(9) 0.01771(6) Uani 1 1 d . . .
Na1 Na 0.33983(9) 0.48043(8) 0.21452(7) 0.0309(3) Uani 1 1 d . . .
Na2 Na 0.13229(9) 0.29891(9) 0.42315(7) 0.0337(3) Uani 1 1 d . . .
Na3 Na 0.39513(10) 0.08475(8) 0.31356(7) 0.0341(3) Uani 1 1 d . . .
Na4 Na 0.22619(9) 0.23181(8) 0.09247(6) 0.0293(3) Uani 1 1 d . . .
N1 N 0.29965(17) 0.34477(16) 0.14265(13) 0.0210(5) Uani 1 1 d . . .
N2 N 0.39154(17) 0.33228(16) 0.17416(13) 0.0223(5) Uani 1 1 d . . .
N3 N 0.21946(17) 0.40415(16) 0.30297(13) 0.0222(5) Uani 1 1 d . . .
N4 N 0.13386(17) 0.36472(16) 0.29000(13) 0.0216(5) Uani 1 1 d . . .
N5 N 0.37335(17) 0.23171(16) 0.35400(13) 0.0200(5) Uani 1 1 d . . .
N6 N 0.27650(17) 0.20578(16) 0.37728(12) 0.0202(5) Uani 1 1 d . . .
N7 N 0.29169(17) 0.14228(16) 0.21374(13) 0.0210(5) Uani 1 1 d . . .
N8 N 0.18784(16) 0.16604(16) 0.22506(12) 0.0189(5) Uani 1 1 d . . .
N9 N 0.5067(2) 0.5057(2) 0.23484(18) 0.0426(8) Uani 1 1 d . . .
N10 N 0.2800(2) 0.62971(19) 0.21285(17) 0.0404(7) Uani 1 1 d . . .
N11 N -0.0386(2) 0.2696(2) 0.44098(16) 0.0395(7) Uani 1 1 d . . .
N12 N 0.1403(2) 0.2900(3) 0.55527(18) 0.0494(9) Uani 1 1 d . . .
N13 N 0.5722(3) 0.0637(2) 0.29874(18) 0.0469(8) Uani 1 1 d . . .
N14 N 0.4028(2) -0.06947(19) 0.32949(18) 0.0429(8) Uani 1 1 d . . .
N15 N 0.2923(2) 0.2370(2) -0.03415(16) 0.0357(7) Uani 1 1 d . . .
N16 N 0.0608(2) 0.2500(2) 0.06042(16) 0.0386(7) Uani 1 1 d . . .
C1 C 0.2891(2) 0.41372(19) 0.09385(15) 0.0220(6) Uani 1 1 d . . .
C2 C 0.3643(2) 0.4638(2) 0.06444(17) 0.0282(7) Uani 1 1 d . . .
H2 H 0.4254 0.4523 0.0801 0.038 Uiso 1 1 calc R . .
C3 C 0.3488(3) 0.5301(2) 0.01236(19) 0.0401(9) Uani 1 1 d . . .
H3 H 0.3995 0.5624 -0.0060 0.053 Uiso 1 1 calc R . .
C4 C 0.2590(3) 0.5485(3) -0.0125(2) 0.0450(10) Uani 1 1 d . . .
H4 H 0.2495 0.5917 -0.0484 0.060 Uiso 1 1 calc R . .
C5 C 0.1830(3) 0.5012(2) 0.01726(18) 0.0375(8) Uani 1 1 d . . .
H5 H 0.1220 0.5140 0.0018 0.050 Uiso 1 1 calc R . .
C6 C 0.1967(2) 0.4360(2) 0.06901(16) 0.0267(7) Uani 1 1 d . . .
H6 H 0.1446 0.4057 0.0882 0.035 Uiso 1 1 calc R . .
C7 C 0.4654(2) 0.28931(19) 0.13558(16) 0.0223(6) Uani 1 1 d . . .
C8 C 0.5480(2) 0.2571(2) 0.16896(17) 0.0300(7) Uani 1 1 d . . .
H8 H 0.5520 0.2657 0.2160 0.040 Uiso 1 1 calc R . .
C9 C 0.6230(2) 0.2131(2) 0.1336(2) 0.0374(8) Uani 1 1 d . . .
H9 H 0.6767 0.1929 0.1571 0.050 Uiso 1 1 calc R . .
C10 C 0.6203(2) 0.1983(2) 0.06359(19) 0.0358(8) Uani 1 1 d . . .
H10 H 0.6706 0.1674 0.0403 0.048 Uiso 1 1 calc R . .
C11 C 0.5402(2) 0.2311(2) 0.02921(18) 0.0312(7) Uani 1 1 d . . .
H11 H 0.5374 0.2228 -0.0181 0.041 Uiso 1 1 calc R . .
C12 C 0.4647(2) 0.2760(2) 0.06413(17) 0.0251(6) Uani 1 1 d . . .
H12 H 0.4123 0.2977 0.0397 0.033 Uiso 1 1 calc R . .
C13 C 0.2092(2) 0.45335(18) 0.35762(16) 0.0212(6) Uani 1 1 d . . .
C14 C 0.2936(2) 0.48163(19) 0.37888(17) 0.0256(7) Uani 1 1 d . . .
H14 H 0.3538 0.4632 0.3579 0.034 Uiso 1 1 calc R . .
C15 C 0.2887(3) 0.5355(2) 0.4297(2) 0.0366(8) Uani 1 1 d . . .
H15 H 0.3454 0.5534 0.4423 0.049 Uiso 1 1 calc R . .
C16 C 0.2001(3) 0.5638(3) 0.4627(2) 0.0455(10) Uani 1 1 d . . .
H16 H 0.1972 0.6008 0.4967 0.061 Uiso 1 1 calc R . .
C17 C 0.1167(3) 0.5364(2) 0.4442(2) 0.0402(9) Uani 1 1 d . . .
H17 H 0.0572 0.5547 0.4663 0.053 Uiso 1 1 calc R . .
C18 C 0.1202(2) 0.4814(2) 0.39278(17) 0.0274(7) Uani 1 1 d . . .
H18 H 0.0630 0.4631 0.3815 0.036 Uiso 1 1 calc R . .
C19 C 0.0740(2) 0.4126(2) 0.24473(16) 0.0228(6) Uani 1 1 d . . .
C20 C 0.0050(2) 0.3723(2) 0.21406(17) 0.0279(7) Uani 1 1 d . . .
H20 H 0.0025 0.3150 0.2238 0.037 Uiso 1 1 calc R . .
C21 C -0.0581(2) 0.4164(3) 0.17021(19) 0.0385(9) Uani 1 1 d . . .
H21 H -0.1015 0.3882 0.1501 0.051 Uiso 1 1 calc R . .
C22 C -0.0584(3) 0.5020(3) 0.15538(19) 0.0418(9) Uani 1 1 d . . .
H22 H -0.1027 0.5315 0.1269 0.056 Uiso 1 1 calc R . .
C23 C 0.0089(3) 0.5423(2) 0.18404(19) 0.0384(8) Uani 1 1 d . . .
H23 H 0.0103 0.5996 0.1740 0.051 Uiso 1 1 calc R . .
C24 C 0.0745(2) 0.4989(2) 0.22769(17) 0.0276(7) Uani 1 1 d . . .
H24 H 0.1194 0.5276 0.2458 0.037 Uiso 1 1 calc R . .
C25 C 0.4082(2) 0.28144(18) 0.39840(16) 0.0221(6) Uani 1 1 d . . .
C26 C 0.3630(2) 0.2967(2) 0.46550(17) 0.0272(7) Uani 1 1 d . . .
H26 H 0.3063 0.2717 0.4827 0.036 Uiso 1 1 calc R . .
C27 C 0.4003(3) 0.3479(2) 0.50689(19) 0.0351(8) Uani 1 1 d . . .
H27 H 0.3674 0.3580 0.5506 0.047 Uiso 1 1 calc R . .
C28 C 0.4860(3) 0.3847(2) 0.4843(2) 0.0398(9) Uani 1 1 d . . .
H28 H 0.5111 0.4189 0.5125 0.053 Uiso 1 1 calc R . .
C29 C 0.5333(2) 0.3689(2) 0.4188(2) 0.0394(9) Uani 1 1 d . . .
H29 H 0.5912 0.3927 0.4030 0.052 Uiso 1 1 calc R . .
C30 C 0.4963(2) 0.3187(2) 0.37623(19) 0.0301(7) Uani 1 1 d . . .
H30 H 0.5296 0.3091 0.3325 0.040 Uiso 1 1 calc R . .
C31 C 0.2707(2) 0.13749(19) 0.42782(15) 0.0216(6) Uani 1 1 d . . .
C32 C 0.3473(2) 0.1016(2) 0.46695(17) 0.0276(7) Uani 1 1 d . . .
H32 H 0.4077 0.1230 0.4579 0.037 Uiso 1 1 calc R . .
C33 C 0.3333(3) 0.0346(2) 0.51880(19) 0.0373(8) Uani 1 1 d . . .
H33 H 0.3843 0.0126 0.5447 0.050 Uiso 1 1 calc R . .
C34 C 0.2453(3) 0.0001(2) 0.53270(19) 0.0414(9) Uani 1 1 d . . .
H34 H 0.2368 -0.0448 0.5674 0.055 Uiso 1 1 calc R . .
C35 C 0.1699(3) 0.0336(2) 0.49403(17) 0.0365(8) Uani 1 1 d . . .
H35 H 0.1107 0.0101 0.5025 0.049 Uiso 1 1 calc R . .
C36 C 0.1811(2) 0.1009(2) 0.44327(16) 0.0267(7) Uani 1 1 d . . .
H36 H 0.1289 0.1228 0.4187 0.035 Uiso 1 1 calc R . .
C37 C 0.3195(2) 0.09010(18) 0.16222(15) 0.0211(6) Uani 1 1 d . . .
C38 C 0.4202(2) 0.0723(2) 0.14442(17) 0.0276(7) Uani 1 1 d . . .
H38 H 0.4646 0.0990 0.1650 0.037 Uiso 1 1 calc R . .
C39 C 0.4527(3) 0.0158(2) 0.09691(19) 0.0376(8) Uani 1 1 d . . .
H39 H 0.5189 0.0051 0.0859 0.050 Uiso 1 1 calc R . .
C40 C 0.3889(3) -0.0257(2) 0.06517(19) 0.0422(10) Uani 1 1 d . . .
H40 H 0.4118 -0.0651 0.0345 0.056 Uiso 1 1 calc R . .
C41 C 0.2910(3) -0.0073(2) 0.07998(18) 0.0368(8) Uani 1 1 d . . .
H41 H 0.2477 -0.0336 0.0581 0.049 Uiso 1 1 calc R . .
C42 C 0.2561(2) 0.0498(2) 0.12696(16) 0.0266(7) Uani 1 1 d . . .
H42 H 0.1897 0.0619 0.1354 0.035 Uiso 1 1 calc R . .
C43 C 0.1347(2) 0.1066(2) 0.26798(16) 0.0221(6) Uani 1 1 d . . .
C44 C 0.1698(2) 0.0241(2) 0.28671(16) 0.0258(7) Uani 1 1 d . . .
H44 H 0.2327 0.0065 0.2704 0.034 Uiso 1 1 calc R . .
C45 C 0.1121(3) -0.0316(2) 0.32914(17) 0.0351(8) Uani 1 1 d . . .
H45 H 0.1369 -0.0858 0.3411 0.047 Uiso 1 1 calc R . .
C46 C 0.0174(3) -0.0074(3) 0.35400(19) 0.0396(9) Uani 1 1 d . . .
H46 H -0.0216 -0.0449 0.3817 0.053 Uiso 1 1 calc R . .
C47 C -0.0167(2) 0.0738(2) 0.33636(18) 0.0349(8) Uani 1 1 d . . .
H47 H -0.0793 0.0911 0.3535 0.046 Uiso 1 1 calc R . .
C48 C 0.0394(2) 0.1303(2) 0.29390(17) 0.0281(7) Uani 1 1 d . . .
H48 H 0.0137 0.1844 0.2824 0.037 Uiso 1 1 calc R . .
C49 C 0.5783(3) 0.4580(3) 0.2044(2) 0.0451(10) Uani 1 1 d . . .
H49 H 0.5644 0.4270 0.1692 0.060 Uiso 1 1 calc R . .
C50 C 0.6722(3) 0.4523(3) 0.2223(3) 0.0551(11) Uani 1 1 d . . .
H50 H 0.7197 0.4182 0.1994 0.073 Uiso 1 1 calc R . .
C51 C 0.6945(4) 0.4964(3) 0.2731(3) 0.0653(14) Uani 1 1 d . . .
H51 H 0.7571 0.4933 0.2863 0.087 Uiso 1 1 calc R . .
C52 C 0.6212(4) 0.5467(3) 0.3053(2) 0.0701(16) Uani 1 1 d . . .
H52 H 0.6340 0.5782 0.3405 0.093 Uiso 1 1 calc R . .
C53 C 0.5291(4) 0.5494(3) 0.2845(2) 0.0562(12) Uani 1 1 d . . .
H53 H 0.4806 0.5835 0.3063 0.075 Uiso 1 1 calc R . .
C54 C 0.3059(3) 0.6794(3) 0.1540(2) 0.0517(11) Uani 1 1 d . . .
H54 H 0.3488 0.6569 0.1191 0.069 Uiso 1 1 calc R . .
C55 C 0.2735(4) 0.7618(3) 0.1416(3) 0.0612(12) Uani 1 1 d . . .
H55 H 0.2950 0.7940 0.1001 0.081 Uiso 1 1 calc R . .
C56 C 0.2088(4) 0.7949(3) 0.1919(3) 0.0654(13) Uani 1 1 d . . .
H56 H 0.1854 0.8504 0.1854 0.087 Uiso 1 1 calc R . .
C57 C 0.1791(3) 0.7442(3) 0.2522(3) 0.0587(12) Uani 1 1 d . . .
H57 H 0.1337 0.7645 0.2868 0.078 Uiso 1 1 calc R . .
C58 C 0.2175(3) 0.6633(2) 0.2607(2) 0.0432(9) Uani 1 1 d . . .
H58 H 0.1984 0.6302 0.3024 0.057 Uiso 1 1 calc R . .
C59 C -0.0796(3) 0.2186(3) 0.4936(2) 0.0466(10) Uani 1 1 d . . .
H59 H -0.0416 0.1932 0.5285 0.062 Uiso 1 1 calc R . .
C60 C -0.1751(3) 0.2016(3) 0.4992(2) 0.0480(10) Uani 1 1 d . . .
H60 H -0.2008 0.1655 0.5368 0.064 Uiso 1 1 calc R . .
C61 C -0.2321(3) 0.2391(3) 0.4477(2) 0.0450(10) Uani 1 1 d . . .
H61 H -0.2971 0.2291 0.4501 0.060 Uiso 1 1 calc R . .
C62 C -0.1913(3) 0.2911(3) 0.3933(2) 0.0431(9) Uani 1 1 d . . .
H62 H -0.2281 0.3172 0.3579 0.057 Uiso 1 1 calc R . .
C63 C -0.0943(3) 0.3047(2) 0.39115(19) 0.0368(8) Uani 1 1 d . . .
H63 H -0.0669 0.3397 0.3534 0.049 Uiso 1 1 calc R . .
C64 C 0.1230(3) 0.3592(3) 0.5871(3) 0.0588(12) Uani 1 1 d . . .
H64 H 0.1129 0.4092 0.5585 0.078 Uiso 1 1 calc R . .
C65 C 0.1193(4) 0.3618(4) 0.6579(3) 0.0700(14) Uani 1 1 d . . .
H65 H 0.1019 0.4114 0.6775 0.093 Uiso 1 1 calc R . .
C66 C 0.1409(7) 0.2926(5) 0.6992(3) 0.122(3) Uani 1 1 d . . .
H66 H 0.1413 0.2933 0.7480 0.162 Uiso 1 1 calc R . .
C67 C 0.1627(8) 0.2193(4) 0.6687(3) 0.153(4) Uani 1 1 d . . .
H67 H 0.1790 0.1699 0.6962 0.204 Uiso 1 1 calc R . .
C68 C 0.1597(5) 0.2215(3) 0.5966(2) 0.0783(18) Uani 1 1 d . . .
H68 H 0.1721 0.1720 0.5761 0.104 Uiso 1 1 calc R . .
C69 C 0.6276(3) 0.1204(3) 0.3146(2) 0.0474(10) Uani 1 1 d . . .
H69 H 0.5982 0.1629 0.3401 0.063 Uiso 1 1 calc R . .
C70 C 0.7258(4) 0.1199(3) 0.2952(2) 0.0553(12) Uani 1 1 d . . .
H70 H 0.7615 0.1605 0.3080 0.074 Uiso 1 1 calc R . .
C71 C 0.7701(3) 0.0582(3) 0.2568(2) 0.0568(12) Uani 1 1 d . . .
H71 H 0.8361 0.0563 0.2426 0.075 Uiso 1 1 calc R . .
C72 C 0.7141(3) -0.0010(3) 0.2399(3) 0.0603(13) Uani 1 1 d . . .
H72 H 0.7416 -0.0439 0.2142 0.080 Uiso 1 1 calc R . .
C73 C 0.6162(3) 0.0048(3) 0.2617(3) 0.0544(11) Uani 1 1 d . . .
H73 H 0.5789 -0.0351 0.2496 0.072 Uiso 1 1 calc R . .
C74 C 0.4318(3) -0.1019(3) 0.3928(2) 0.0491(10) Uani 1 1 d . . .
H74 H 0.4413 -0.0654 0.4251 0.065 Uiso 1 1 calc R . .
C75 C 0.4482(3) -0.1851(3) 0.4127(2) 0.0504(10) Uani 1 1 d . . .
H75 H 0.4684 -0.2044 0.4572 0.067 Uiso 1 1 calc R . .
C76 C 0.4344(4) -0.2390(3) 0.3660(3) 0.0628(13) Uani 1 1 d . . .
H76 H 0.4450 -0.2961 0.3778 0.084 Uiso 1 1 calc R . .
C77 C 0.4042(4) -0.2076(3) 0.3006(3) 0.0590(12) Uani 1 1 d . . .
H77 H 0.3934 -0.2432 0.2680 0.078 Uiso 1 1 calc R . .
C78 C 0.3904(3) -0.1231(3) 0.2845(2) 0.0461(10) Uani 1 1 d . . .
H78 H 0.3715 -0.1025 0.2399 0.061 Uiso 1 1 calc R . .
C79 C 0.2852(3) 0.3072(3) -0.0754(2) 0.0483(10) Uani 1 1 d . . .
H79 H 0.2528 0.3531 -0.0561 0.064 Uiso 1 1 calc R . .
C80 C 0.3220(5) 0.3171(3) -0.1446(3) 0.094(2) Uani 1 1 d . . .
H80 H 0.3133 0.3680 -0.1720 0.124 Uiso 1 1 calc R . .
C81 C 0.3725(5) 0.2507(4) -0.1737(3) 0.097(2) Uani 1 1 d . . .
H81 H 0.3975 0.2553 -0.2213 0.129 Uiso 1 1 calc R . .
C82 C 0.3848(4) 0.1781(3) -0.1308(3) 0.0640(13) Uani 1 1 d . . .
H82 H 0.4210 0.1326 -0.1480 0.085 Uiso 1 1 calc R . .
C83 C 0.3434(3) 0.1732(3) -0.0624(2) 0.0454(9) Uani 1 1 d . . .
H83 H 0.3510 0.1229 -0.0338 0.060 Uiso 1 1 calc R . .
C84 C 0.0285(3) 0.2972(3) 0.0047(2) 0.0491(10) Uani 1 1 d . . .
H84 H 0.0717 0.3303 -0.0241 0.065 Uiso 1 1 calc R . .
C85 C -0.0648(3) 0.3004(3) -0.0131(2) 0.0514(11) Uani 1 1 d . . .
H85 H -0.0840 0.3343 -0.0529 0.068 Uiso 1 1 calc R . .
C86 C -0.1281(3) 0.2522(3) 0.0293(3) 0.0635(13) Uani 1 1 d . . .
H86 H -0.1918 0.2525 0.0190 0.084 Uiso 1 1 calc R . .
C87 C -0.0968(3) 0.2036(3) 0.0870(3) 0.0697(15) Uani 1 1 d . . .
H87 H -0.1390 0.1707 0.1168 0.093 Uiso 1 1 calc R . .
C88 C -0.0021(3) 0.2039(3) 0.1005(2) 0.0481(10) Uani 1 1 d . . .
H88 H 0.0187 0.1701 0.1398 0.064 Uiso 1 1 calc R . .


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
Ce1 N2 2.373(2) . ?
Ce1 N6 2.374(2) . ?
Ce1 N3 2.380(3) . ?
Ce1 N4 2.381(2) . ?
Ce1 N1 2.390(3) . ?
Ce1 N8 2.394(2) . ?
Ce1 N7 2.397(2) . ?
Ce1 N5 2.398(2) . ?
Ce1 Na4 3.4755(12) . ?
Ce1 Na3 3.4893(14) . ?
Ce1 Na2 3.5229(13) . ?
Ce1 Na1 3.5403(13) . ?
Na1 N9 2.477(3) . ?
Na1 N10 2.493(3) . ?
Na1 N3 2.535(3) . ?
Na1 N2 2.630(3) . ?
Na1 C1 2.832(3) . ?
Na1 N1 2.853(3) . ?
Na1 C2 2.877(3) . ?
Na1 C13 3.111(3) . ?
Na1 C14 3.121(3) . ?
Na2 N11 2.450(3) . ?
Na2 N12 2.512(4) . ?
Na2 N6 2.549(3) . ?
Na2 N4 2.625(3) . ?
Na2 C13 2.903(3) . ?
Na2 N3 2.905(3) . ?
Na2 C18 2.946(4) . ?
Na2 C31 3.116(3) . ?
Na3 N13 2.453(4) . ?
Na3 N14 2.482(3) . ?
Na3 N7 2.549(3) . ?
Na3 N5 2.578(3) . ?
Na3 N6 2.763(3) . ?
Na3 C31 2.797(3) . ?
Na3 C32 2.958(3) . ?
Na4 N16 2.435(3) . ?
Na4 N15 2.475(3) . ?
Na4 N1 2.508(3) . ?
Na4 N8 2.634(3) . ?
Na4 N7 2.774(3) . ?
Na4 C37 2.807(3) . ?
Na4 C42 2.954(3) . ?
N1 C1 1.375(4) . ?
N1 N2 1.462(3) . ?
N2 C7 1.384(4) . ?
N3 C13 1.373(4) . ?
N3 N4 1.461(3) . ?
N4 C19 1.388(4) . ?
N5 C25 1.386(4) . ?
N5 N6 1.457(3) . ?
N6 C31 1.380(4) . ?
N7 C37 1.373(4) . ?
N7 N8 1.466(3) . ?
N8 C43 1.397(4) . ?
N9 C53 1.325(5) . ?
N9 C49 1.334(5) . ?
N10 C58 1.321(5) . ?
N10 C54 1.334(5) . ?
N11 C59 1.332(5) . ?
N11 C63 1.335(5) . ?
N12 C68 1.310(6) . ?
N12 C64 1.331(6) . ?
N13 C73 1.322(5) . ?
N13 C69 1.334(5) . ?
N14 C78 1.326(5) . ?
N14 C74 1.345(5) . ?
N15 C79 1.308(5) . ?
N15 C83 1.339(5) . ?
N16 C88 1.320(5) . ?
N16 C84 1.328(5) . ?
C1 C2 1.410(4) . ?
C1 C6 1.423(4) . ?
C2 C3 1.392(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.372(5) . ?
C7 C12 1.402(4) . ?
C7 C8 1.408(4) . ?
C8 C9 1.373(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.390(5) . ?
C11 C12 1.382(4) . ?
C13 C18 1.411(4) . ?
C13 C14 1.416(4) . ?
C14 C15 1.372(4) . ?
C15 C16 1.390(5) . ?
C16 C17 1.376(5) . ?
C17 C18 1.395(5) . ?
C19 C24 1.401(5) . ?
C19 C20 1.421(4) . ?
C20 C21 1.376(5) . ?
C21 C22 1.384(6) . ?
C22 C23 1.383(5) . ?
C23 C24 1.393(5) . ?
C25 C26 1.399(4) . ?
C25 C30 1.417(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.386(5) . ?
C28 C29 1.386(6) . ?
C29 C30 1.382(5) . ?
C31 C32 1.414(4) . ?
C31 C36 1.417(4) . ?
C32 C33 1.390(5) . ?
C33 C34 1.380(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.377(5) . ?
C37 C42 1.413(4) . ?
C37 C38 1.421(4) . ?
C38 C39 1.378(5) . ?
C39 C40 1.389(6) . ?
C40 C41 1.377(6) . ?
C41 C42 1.385(5) . ?
C43 C48 1.404(4) . ?
C43 C44 1.405(5) . ?
C44 C45 1.388(4) . ?
C45 C46 1.392(5) . ?
C46 C47 1.378(6) . ?
C47 C48 1.384(5) . ?
C49 C50 1.382(6) . ?
C50 C51 1.347(7) . ?
C51 C52 1.386(8) . ?
C52 C53 1.381(7) . ?
C54 C55 1.376(6) . ?
C55 C56 1.365(7) . ?
C56 C57 1.377(7) . ?
C57 C58 1.374(6) . ?
C59 C60 1.375(6) . ?
C60 C61 1.380(6) . ?
C61 C62 1.360(6) . ?
C62 C63 1.385(5) . ?
C64 C65 1.347(6) . ?
C65 C66 1.323(8) . ?
C66 C67 1.383(9) . ?
C67 C68 1.370(7) . ?
C69 C70 1.379(6) . ?
C70 C71 1.374(6) . ?
C71 C72 1.378(6) . ?
C72 C73 1.381(6) . ?
C74 C75 1.365(6) . ?
C75 C76 1.359(6) . ?
C76 C77 1.382(7) . ?
C77 C78 1.371(6) . ?
C79 C80 1.354(6) . ?
C80 C81 1.374(7) . ?
C81 C82 1.361(7) . ?
C82 C83 1.359(6) . ?
C84 C85 1.376(5) . ?
C85 C86 1.362(6) . ?
C86 C87 1.361(7) . ?
C87 C88 1.374(6) . ?

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
N2 Ce1 N6 133.48(8) . . ?
N2 Ce1 N3 93.67(9) . . ?
N6 Ce1 N3 92.16(9) . . ?
N2 Ce1 N4 116.00(9) . . ?
N6 Ce1 N4 94.47(9) . . ?
N3 Ce1 N4 35.73(8) . . ?
N2 Ce1 N1 35.74(8) . . ?
N6 Ce1 N1 169.22(7) . . ?
N3 Ce1 N1 89.27(9) . . ?
N4 Ce1 N1 92.92(9) . . ?
N2 Ce1 N8 116.40(8) . . ?
N6 Ce1 N8 91.62(8) . . ?
N3 Ce1 N8 132.96(8) . . ?
N4 Ce1 N8 97.23(8) . . ?
N1 Ce1 N8 95.22(8) . . ?
N2 Ce1 N7 93.13(8) . . ?
N6 Ce1 N7 89.86(8) . . ?
N3 Ce1 N7 168.51(8) . . ?
N4 Ce1 N7 132.82(8) . . ?
N1 Ce1 N7 90.86(8) . . ?
N8 Ce1 N7 35.62(8) . . ?
N2 Ce1 N5 97.98(8) . . ?
N6 Ce1 N5 35.55(7) . . ?
N3 Ce1 N5 93.72(8) . . ?
N4 Ce1 N5 115.40(8) . . ?
N1 Ce1 N5 133.69(8) . . ?
N8 Ce1 N5 115.04(8) . . ?
N7 Ce1 N5 94.49(8) . . ?
N2 Ce1 Na4 71.38(6) . . ?
N6 Ce1 Na4 139.21(6) . . ?
N3 Ce1 Na4 121.55(7) . . ?
N4 Ce1 Na4 100.65(6) . . ?
N1 Ce1 Na4 46.18(6) . . ?
N8 Ce1 Na4 49.20(6) . . ?
N7 Ce1 Na4 52.55(6) . . ?
N5 Ce1 Na4 143.10(6) . . ?
N2 Ce1 Na3 99.85(7) . . ?
N6 Ce1 Na3 52.10(7) . . ?
N3 Ce1 Na3 140.25(6) . . ?
N4 Ce1 Na3 143.23(7) . . ?
N1 Ce1 Na3 122.54(6) . . ?
N8 Ce1 Na3 72.22(6) . . ?
N7 Ce1 Na3 46.92(6) . . ?
N5 Ce1 Na3 47.62(6) . . ?
Na4 Ce1 Na3 98.19(3) . . ?
N2 Ce1 Na2 144.98(6) . . ?
N6 Ce1 Na2 46.32(6) . . ?
N3 Ce1 Na2 54.92(7) . . ?
N4 Ce1 Na2 48.18(7) . . ?
N1 Ce1 Na2 140.13(6) . . ?
N8 Ce1 Na2 97.85(6) . . ?
N7 Ce1 Na2 120.59(6) . . ?
N5 Ce1 Na2 72.07(6) . . ?
Na4 Ce1 Na2 135.59(3) . . ?
Na3 Ce1 Na2 97.32(3) . . ?
N2 Ce1 Na1 47.99(7) . . ?
N6 Ce1 Na1 121.90(6) . . ?
N3 Ce1 Na1 45.69(6) . . ?
N4 Ce1 Na1 72.89(6) . . ?
N1 Ce1 Na1 53.34(6) . . ?
N8 Ce1 Na1 145.16(6) . . ?
N7 Ce1 Na1 140.10(6) . . ?
N5 Ce1 Na1 99.06(6) . . ?
Na4 Ce1 Na1 98.79(3) . . ?
Na3 Ce1 Na1 134.50(3) . . ?
Na2 Ce1 Na1 99.30(3) . . ?
N9 Na1 N10 94.01(11) . . ?
N9 Na1 N3 126.05(11) . . ?
N10 Na1 N3 104.46(10) . . ?
N9 Na1 N2 93.36(10) . . ?
N10 Na1 N2 161.91(11) . . ?
N3 Na1 N2 84.31(9) . . ?
N9 Na1 C1 124.80(11) . . ?
N10 Na1 C1 110.59(11) . . ?
N3 Na1 C1 95.38(9) . . ?
N2 Na1 C1 52.12(8) . . ?
N9 Na1 N1 122.00(10) . . ?
N10 Na1 N1 135.26(10) . . ?
N3 Na1 N1 76.67(8) . . ?
N2 Na1 N1 30.58(7) . . ?
C1 Na1 N1 27.98(8) . . ?
N9 Na1 C2 100.73(11) . . ?
N10 Na1 C2 100.64(11) . . ?
N3 Na1 C2 123.95(9) . . ?
N2 Na1 C2 61.71(9) . . ?
C1 Na1 C2 28.58(9) . . ?
N1 Na1 C2 50.99(8) . . ?
N9 Na1 C13 111.26(10) . . ?
N10 Na1 C13 85.84(10) . . ?
N3 Na1 C13 25.64(8) . . ?
N2 Na1 C13 106.76(9) . . ?
C1 Na1 C13 118.88(9) . . ?
N1 Na1 C13 102.30(8) . . ?
C2 Na1 C13 146.88(9) . . ?
N9 Na1 C14 85.40(10) . . ?
N10 Na1 C14 82.84(10) . . ?
N3 Na1 C14 48.70(8) . . ?
N2 Na1 C14 114.23(9) . . ?
C1 Na1 C14 144.08(9) . . ?
N1 Na1 C14 122.21(9) . . ?
C2 Na1 C14 172.64(10) . . ?
C13 Na1 C14 26.26(7) . . ?
N9 Na1 Ce1 116.28(9) . . ?
N10 Na1 Ce1 143.88(9) . . ?
N3 Na1 Ce1 42.21(6) . . ?
N2 Na1 Ce1 42.10(6) . . ?
C1 Na1 Ce1 69.03(7) . . ?
N1 Na1 Ce1 42.21(5) . . ?
C2 Na1 Ce1 92.92(7) . . ?
C13 Na1 Ce1 65.74(6) . . ?
C14 Na1 Ce1 80.64(6) . . ?
N11 Na2 N12 91.14(11) . . ?
N11 Na2 N6 128.03(11) . . ?
N12 Na2 N6 105.23(11) . . ?
N11 Na2 N4 97.07(10) . . ?
N12 Na2 N4 159.00(12) . . ?
N6 Na2 N4 84.83(9) . . ?
N11 Na2 C13 126.21(11) . . ?
N12 Na2 C13 108.42(12) . . ?
N6 Na2 C13 95.17(9) . . ?
N4 Na2 C13 51.51(8) . . ?
N11 Na2 N3 124.68(10) . . ?
N12 Na2 N3 133.10(11) . . ?
N6 Na2 N3 77.49(8) . . ?
N4 Na2 N3 30.09(7) . . ?
C13 Na2 N3 27.34(7) . . ?
N11 Na2 C18 102.12(11) . . ?
N12 Na2 C18 97.93(12) . . ?
N6 Na2 C18 123.07(9) . . ?
N4 Na2 C18 61.49(9) . . ?
C13 Na2 C18 27.90(8) . . ?
N3 Na2 C18 49.92(8) . . ?
N11 Na2 C31 112.48(11) . . ?
N12 Na2 C31 86.25(11) . . ?
N6 Na2 C31 25.79(8) . . ?
N4 Na2 C31 108.10(9) . . ?
C13 Na2 C31 118.22(9) . . ?
N3 Na2 C31 103.20(8) . . ?
C18 Na2 C31 145.08(9) . . ?
N11 Na2 Ce1 121.14(8) . . ?
N12 Na2 Ce1 143.40(9) . . ?
N6 Na2 Ce1 42.35(6) . . ?
N4 Na2 Ce1 42.51(6) . . ?
C13 Na2 Ce1 67.95(6) . . ?
N3 Na2 Ce1 42.11(5) . . ?
C18 Na2 Ce1 91.95(7) . . ?
C31 Na2 Ce1 66.63(6) . . ?
N13 Na3 N14 83.92(12) . . ?
N13 Na3 N7 124.36(11) . . ?
N14 Na3 N7 110.49(10) . . ?
N13 Na3 N5 100.53(10) . . ?
N14 Na3 N5 155.86(11) . . ?
N7 Na3 N5 86.75(9) . . ?
N13 Na3 N6 130.09(10) . . ?
N14 Na3 N6 133.14(11) . . ?
N7 Na3 N6 78.63(8) . . ?
N5 Na3 N6 31.42(7) . . ?
N13 Na3 C31 130.23(11) . . ?
N14 Na3 C31 106.22(11) . . ?
N7 Na3 C31 98.04(9) . . ?
N5 Na3 C31 53.01(8) . . ?
N6 Na3 C31 28.73(8) . . ?
N13 Na3 C32 104.36(11) . . ?
N14 Na3 C32 94.50(11) . . ?
N7 Na3 C32 126.27(10) . . ?
N5 Na3 C32 61.37(9) . . ?
N6 Na3 C32 51.17(8) . . ?
C31 Na3 C32 28.27(9) . . ?
N13 Na3 Ce1 122.31(10) . . ?
N14 Na3 Ce1 149.43(9) . . ?
N7 Na3 Ce1 43.39(6) . . ?
N5 Na3 Ce1 43.40(6) . . ?
N6 Na3 Ce1 42.68(5) . . ?
C31 Na3 Ce1 70.28(7) . . ?
C32 Na3 Ce1 93.53(7) . . ?
N16 Na4 N15 91.66(11) . . ?
N16 Na4 N1 121.13(11) . . ?
N15 Na4 N1 106.21(10) . . ?
N16 Na4 N8 97.62(10) . . ?
N15 Na4 N8 157.14(11) . . ?
N1 Na4 N8 86.78(8) . . ?
N16 Na4 N7 127.20(10) . . ?
N15 Na4 N7 130.99(10) . . ?
N1 Na4 N7 80.27(8) . . ?
N8 Na4 N7 31.32(7) . . ?
N16 Na4 C37 127.94(11) . . ?
N15 Na4 C37 105.80(11) . . ?
N1 Na4 C37 100.73(9) . . ?
N8 Na4 C37 52.41(8) . . ?
N7 Na4 C37 28.48(8) . . ?
N16 Na4 C42 102.72(11) . . ?
N15 Na4 C42 96.78(10) . . ?
N1 Na4 C42 128.85(10) . . ?
N8 Na4 C42 60.85(8) . . ?
N7 Na4 C42 51.08(8) . . ?
C37 Na4 C42 28.25(9) . . ?
N16 Na4 Ce1 119.17(8) . . ?
N15 Na4 Ce1 144.08(8) . . ?
N1 Na4 Ce1 43.44(6) . . ?
N8 Na4 Ce1 43.48(5) . . ?
N7 Na4 Ce1 43.32(5) . . ?
C37 Na4 Ce1 70.87(6) . . ?
C42 Na4 Ce1 93.94(7) . . ?
C1 N1 N2 116.0(2) . . ?
C1 N1 Ce1 151.6(2) . . ?
N2 N1 Ce1 71.51(14) . . ?
C1 N1 Na4 105.15(17) . . ?
N2 N1 Na4 123.23(17) . . ?
Ce1 N1 Na4 90.37(9) . . ?
C1 N1 Na1 75.15(16) . . ?
N2 N1 Na1 66.26(13) . . ?
Ce1 N1 Na1 84.45(8) . . ?
Na4 N1 Na1 167.00(11) . . ?
C7 N2 N1 115.1(2) . . ?
C7 N2 Ce1 126.9(2) . . ?
N1 N2 Ce1 72.75(14) . . ?
C7 N2 Na1 141.64(19) . . ?
N1 N2 Na1 83.17(15) . . ?
Ce1 N2 Na1 89.92(8) . . ?
C13 N3 N4 116.9(2) . . ?
C13 N3 Ce1 149.1(2) . . ?
N4 N3 Ce1 72.15(14) . . ?
C13 N3 Na1 101.31(17) . . ?
N4 N3 Na1 129.21(18) . . ?
Ce1 N3 Na1 92.09(9) . . ?
C13 N3 Na2 76.26(17) . . ?
N4 N3 Na2 64.31(14) . . ?
Ce1 N3 Na2 82.96(8) . . ?
Na1 N3 Na2 163.34(11) . . ?
C19 N4 N3 115.0(2) . . ?
C19 N4 Ce1 128.49(19) . . ?
N3 N4 Ce1 72.12(14) . . ?
C19 N4 Na2 140.17(18) . . ?
N3 N4 Na2 85.60(15) . . ?
Ce1 N4 Na2 89.31(9) . . ?
C25 N5 N6 114.5(2) . . ?
C25 N5 Ce1 127.69(19) . . ?
N6 N5 Ce1 71.32(13) . . ?
C25 N5 Na3 142.6(2) . . ?
N6 N5 Na3 81.31(14) . . ?
Ce1 N5 Na3 88.98(8) . . ?
C31 N6 N5 116.0(2) . . ?
C31 N6 Ce1 153.70(19) . . ?
N5 N6 Ce1 73.13(13) . . ?
C31 N6 Na2 100.74(18) . . ?
N5 N6 Na2 125.78(17) . . ?
Ce1 N6 Na2 91.33(9) . . ?
C31 N6 Na3 77.00(17) . . ?
N5 N6 Na3 67.27(14) . . ?
Ce1 N6 Na3 85.23(8) . . ?
Na2 N6 Na3 164.79(10) . . ?
C37 N7 N8 116.0(2) . . ?
C37 N7 Ce1 154.3(2) . . ?
N8 N7 Ce1 72.08(13) . . ?
C37 N7 Na3 103.22(18) . . ?
N8 N7 Na3 123.85(17) . . ?
Ce1 N7 Na3 89.69(8) . . ?
C37 N7 Na4 77.11(16) . . ?
N8 N7 Na4 69.08(14) . . ?
Ce1 N7 Na4 84.13(8) . . ?
Na3 N7 Na4 163.02(11) . . ?
C43 N8 N7 114.2(2) . . ?
C43 N8 Ce1 128.81(18) . . ?
N7 N8 Ce1 72.30(13) . . ?
C43 N8 Na4 143.29(18) . . ?
N7 N8 Na4 79.60(14) . . ?
Ce1 N8 Na4 87.32(8) . . ?
C53 N9 C49 116.7(4) . . ?
C53 N9 Na1 124.8(3) . . ?
C49 N9 Na1 116.9(2) . . ?
C58 N10 C54 116.2(4) . . ?
C58 N10 Na1 126.9(3) . . ?
C54 N10 Na1 116.5(3) . . ?
C59 N11 C63 117.1(3) . . ?
C59 N11 Na2 126.1(3) . . ?
C63 N11 Na2 116.7(2) . . ?
C68 N12 C64 116.2(4) . . ?
C68 N12 Na2 125.0(3) . . ?
C64 N12 Na2 118.8(3) . . ?
C73 N13 C69 116.4(4) . . ?
C73 N13 Na3 121.0(3) . . ?
C69 N13 Na3 121.2(3) . . ?
C78 N14 C74 116.5(3) . . ?
C78 N14 Na3 130.7(3) . . ?
C74 N14 Na3 112.6(2) . . ?
C79 N15 C83 116.6(3) . . ?
C79 N15 Na4 119.5(3) . . ?
C83 N15 Na4 123.6(3) . . ?
C88 N16 C84 116.7(3) . . ?
C88 N16 Na4 116.1(3) . . ?
C84 N16 Na4 127.1(3) . . ?
N1 C1 C2 124.7(3) . . ?
N1 C1 C6 118.7(3) . . ?
C2 C1 C6 116.6(3) . . ?
N1 C1 Na1 76.87(16) . . ?
C2 C1 Na1 77.50(18) . . ?
C6 C1 Na1 120.2(2) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 Na1 123.1(2) . . ?
C1 C2 Na1 73.92(17) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 118.8(3) . . ?
C6 C5 C4 121.2(3) . . ?
C5 C6 C1 121.3(3) . . ?
N2 C7 C12 124.5(3) . . ?
N2 C7 C8 118.9(3) . . ?
C12 C7 C8 116.6(3) . . ?
C9 C8 C7 121.5(3) . . ?
C8 C9 C10 121.4(3) . . ?
C9 C10 C11 118.0(3) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C7 121.4(3) . . ?
N3 C13 C18 125.0(3) . . ?
N3 C13 C14 118.2(3) . . ?
C18 C13 C14 116.7(3) . . ?
N3 C13 Na2 76.40(16) . . ?
C18 C13 Na2 77.75(18) . . ?
C14 C13 Na2 121.6(2) . . ?
N3 C13 Na1 53.05(14) . . ?
C18 C13 Na1 142.1(2) . . ?
C14 C13 Na1 77.30(18) . . ?
Na2 C13 Na1 127.01(11) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 Na1 139.7(2) . . ?
C13 C14 Na1 76.44(18) . . ?
C14 C15 C16 120.9(3) . . ?
C17 C16 C15 119.1(3) . . ?
C16 C17 C18 120.9(3) . . ?
C17 C18 C13 120.8(3) . . ?
C17 C18 Na2 124.6(3) . . ?
C13 C18 Na2 74.35(18) . . ?
N4 C19 C24 125.0(3) . . ?
N4 C19 C20 118.3(3) . . ?
C24 C19 C20 116.7(3) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 121.5(3) . . ?
C23 C22 C21 118.2(3) . . ?
C22 C23 C24 121.4(4) . . ?
C23 C24 C19 121.0(3) . . ?
N5 C25 C26 124.3(3) . . ?
N5 C25 C30 119.0(3) . . ?
C26 C25 C30 116.6(3) . . ?
C27 C26 C25 121.7(3) . . ?
C26 C27 C28 121.1(3) . . ?
C27 C28 C29 118.2(3) . . ?
C30 C29 C28 121.4(3) . . ?
C29 C30 C25 120.9(3) . . ?
N6 C31 C32 124.9(3) . . ?
N6 C31 C36 118.3(3) . . ?
C32 C31 C36 116.8(3) . . ?
N6 C31 Na3 74.27(16) . . ?
C32 C31 Na3 82.21(19) . . ?
C36 C31 Na3 117.29(19) . . ?
N6 C31 Na2 53.47(15) . . ?
C32 C31 Na2 137.5(2) . . ?
C36 C31 Na2 81.0(2) . . ?
Na3 C31 Na2 125.76(11) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 Na3 123.7(2) . . ?
C31 C32 Na3 69.52(17) . . ?
C34 C33 C32 121.3(3) . . ?
C33 C34 C35 118.8(3) . . ?
C36 C35 C34 121.2(3) . . ?
C35 C36 C31 121.2(3) . . ?
N7 C37 C42 125.3(3) . . ?
N7 C37 C38 117.8(3) . . ?
C42 C37 C38 116.8(3) . . ?
N7 C37 Na4 74.40(17) . . ?
C42 C37 Na4 81.65(19) . . ?
C38 C37 Na4 119.0(2) . . ?
C39 C38 C37 120.5(3) . . ?
C38 C39 C40 121.6(3) . . ?
C41 C40 C39 118.7(3) . . ?
C40 C41 C42 121.1(3) . . ?
C41 C42 C37 121.1(3) . . ?
C41 C42 Na4 126.6(2) . . ?
C37 C42 Na4 70.10(17) . . ?
N8 C43 C48 118.1(3) . . ?
N8 C43 C44 124.4(3) . . ?
C48 C43 C44 117.4(3) . . ?
C45 C44 C43 121.0(3) . . ?
C44 C45 C46 120.9(4) . . ?
C47 C46 C45 118.1(3) . . ?
C46 C47 C48 122.0(3) . . ?
C47 C48 C43 120.5(3) . . ?
N9 C49 C50 123.5(4) . . ?
C51 C50 C49 119.5(5) . . ?
C50 C51 C52 118.0(4) . . ?
C53 C52 C51 119.2(4) . . ?
N9 C53 C52 123.1(4) . . ?
N10 C54 C55 124.3(4) . . ?
C56 C55 C54 118.3(4) . . ?
C55 C56 C57 118.4(4) . . ?
C58 C57 C56 119.0(4) . . ?
N10 C58 C57 123.7(4) . . ?
N11 C59 C60 123.5(4) . . ?
C59 C60 C61 118.7(4) . . ?
C62 C61 C60 118.7(4) . . ?
C61 C62 C63 119.3(4) . . ?
N11 C63 C62 122.8(4) . . ?
N12 C64 C65 124.4(5) . . ?
C66 C65 C64 118.9(5) . . ?
C65 C66 C67 119.1(5) . . ?
C68 C67 C66 118.1(6) . . ?
N12 C68 C67 123.1(5) . . ?
N13 C69 C70 123.8(4) . . ?
C71 C70 C69 118.8(4) . . ?
C70 C71 C72 118.3(4) . . ?
C71 C72 C73 118.6(4) . . ?
N13 C73 C72 124.1(4) . . ?
N14 C74 C75 124.1(4) . . ?
C76 C75 C74 118.4(4) . . ?
C75 C76 C77 118.8(4) . . ?
C78 C77 C76 119.1(4) . . ?
N14 C78 C77 123.0(4) . . ?
N15 C79 C80 123.9(4) . . ?
C79 C80 C81 119.0(5) . . ?
C82 C81 C80 118.1(5) . . ?
C83 C82 C81 118.9(4) . . ?
N15 C83 C82 123.3(4) . . ?
N16 C84 C85 124.2(4) . . ?
C86 C85 C84 117.8(4) . . ?
C87 C86 C85 119.1(4) . . ?
C86 C87 C88 119.2(4) . . ?
N16 C88 C87 123.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.833
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.091

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 300 79 ' '
2 0.190 0.724 0.779 11 0 ' '
3 0.476 0.402 0.921 13 0 ' '
4 0.524 0.598 0.079 13 1 ' '
5 0.810 0.276 0.221 11 0 ' '
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pyridine ether hexanes'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_CMPD3(UP4331)
_database_code_depnum_ccdc_archive 'CCDC 1404763'
_audit_update_record             
;
2015-06-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H75 Ce K5 N15'
_chemical_formula_weight         1618.20

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'
K K 0.2009 0.2494 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1       '
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.2003(12)
_cell_length_b                   15.4668(12)
_cell_length_c                   18.0353(15)
_cell_angle_alpha                93.849(5)
_cell_angle_beta                 101.333(5)
_cell_angle_gamma                107.292(5)
_cell_volume                     3933.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(1)
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02

_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1662
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      143(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            95153
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.61
_reflns_number_total             17890
_reflns_number_gt                13252
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0789P)²+6.9251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17890
_refine_ls_number_parameters     968
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.012
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.624997(17) 0.443100(16) 0.261514(13) 0.02659(8) Uani 1 1 d . A .
K1 K 0.9144(3) 0.85950(18) 0.35750(18) 0.1563(12) Uani 1 1 d . . .
K2 K 0.40714(9) 0.24196(8) 0.23828(8) 0.0577(3) Uani 1 1 d . A .
K3 K 0.78301(8) 0.33162(8) 0.19137(7) 0.0492(3) Uani 1 1 d . A .
K4 K 0.64650(9) 0.54686(9) 0.46353(7) 0.0561(3) Uani 1 1 d . . .
K5 K 0.58702(9) 0.62487(7) 0.11401(6) 0.0503(3) Uani 1 1 d . . .
N1 N 0.5031(2) 0.4212(2) 0.3445(2) 0.0316(8) Uani 1 1 d . A .
N2 N 0.4622(3) 0.4380(2) 0.2684(2) 0.0323(8) Uani 1 1 d . . .
N3 N 0.7559(3) 0.5615(3) 0.3440(2) 0.0448(10) Uani 1 1 d . A .
N4 N 0.6885(3) 0.6116(3) 0.3330(2) 0.0368(8) Uani 1 1 d . A .
N5 N 0.5904(2) 0.4499(2) 0.12112(19) 0.0293(7) Uani 1 1 d . A .
N6 N 0.6916(3) 0.4643(3) 0.1464(2) 0.0342(8) Uani 1 1 d . . .
N7 N 0.6851(3) 0.3220(2) 0.3089(2) 0.0325(8) Uani 1 1 d . . .
N8 N 0.6050(3) 0.2764(2) 0.2455(2) 0.0328(8) Uani 1 1 d . A .
C1 C 0.4396(3) 0.3724(3) 0.3813(2) 0.0335(9) Uani 1 1 d . A .
C2 C 0.3395(3) 0.3509(3) 0.3568(3) 0.0410(11) Uani 1 1 d . . .
H2 H 0.3146 0.3757 0.3153 0.055 Uiso 1 1 calc R A .
C3 C 0.2782(4) 0.2932(4) 0.3941(3) 0.0518(13) Uani 1 1 d . . .
H3 H 0.2132 0.2785 0.3759 0.069 Uiso 1 1 calc R . .
C4 C 0.3127(4) 0.2572(4) 0.4583(3) 0.0549(14) Uani 1 1 d . . .
H4 H 0.2717 0.2176 0.4823 0.073 Uiso 1 1 calc R A .
C5 C 0.4101(4) 0.2822(4) 0.4853(3) 0.0497(13) Uani 1 1 d . . .
H5 H 0.4339 0.2605 0.5292 0.066 Uiso 1 1 calc R . .
C6 C 0.4724(4) 0.3379(3) 0.4495(3) 0.0384(10) Uani 1 1 d . . .
H6 H 0.5371 0.3535 0.4699 0.051 Uiso 1 1 calc R . .
C7 C 0.4378(3) 0.5152(3) 0.2668(2) 0.0314(9) Uani 1 1 d . A .
C8 C 0.4091(3) 0.5429(3) 0.1948(3) 0.0395(10) Uani 1 1 d . A .
H8 H 0.4062 0.5062 0.1508 0.053 Uiso 1 1 calc R . .
C9 C 0.3854(4) 0.6215(4) 0.1875(3) 0.0495(13) Uani 1 1 d . . .
H9 H 0.3679 0.6372 0.1392 0.066 Uiso 1 1 calc R A .
C10 C 0.3872(4) 0.6772(4) 0.2510(3) 0.0541(14) Uani 1 1 d . A .
H10 H 0.3721 0.7310 0.2463 0.072 Uiso 1 1 calc R . .
C11 C 0.4121(4) 0.6510(4) 0.3219(3) 0.0497(13) Uani 1 1 d . . .
H11 H 0.4125 0.6874 0.3652 0.066 Uiso 1 1 calc R A .
C12 C 0.4363(3) 0.5722(3) 0.3303(3) 0.0398(10) Uani 1 1 d . A .
H12 H 0.4519 0.5566 0.3790 0.053 Uiso 1 1 calc R . .
C13 C 0.8382(3) 0.6042(3) 0.3968(3) 0.0379(10) Uani 1 1 d . A .
C14 C 0.8590(3) 0.6871(3) 0.4428(3) 0.0409(11) Uani 1 1 d . A .
H14 H 0.8145 0.7179 0.4384 0.054 Uiso 1 1 calc R . .
C15 C 0.9448(4) 0.7244(4) 0.4950(3) 0.0557(14) Uani 1 1 d . A .
H15 H 0.9564 0.7798 0.5248 0.074 Uiso 1 1 calc R . .
C16 C 1.0130(4) 0.6826(4) 0.5041(3) 0.0557(14) Uani 1 1 d . . .
H16 H 1.0701 0.7084 0.5396 0.074 Uiso 1 1 calc R A .
C17 C 0.9942(4) 0.6007(4) 0.4588(3) 0.0555(14) Uani 1 1 d . A .
H17 H 1.0399 0.5715 0.4630 0.074 Uiso 1 1 calc R . .
C18 C 0.9096(4) 0.5622(4) 0.4080(3) 0.0505(13) Uani 1 1 d . . .
H18 H 0.8985 0.5060 0.3796 0.067 Uiso 1 1 calc R A .
C19 C 0.7080(3) 0.6789(3) 0.2881(3) 0.0364(10) Uani 1 1 d . A .
C20 C 0.7794(4) 0.6950(5) 0.2477(3) 0.0646(17) Uani 1 1 d . A .
H20 H 0.8175 0.6576 0.2508 0.086 Uiso 1 1 calc R . .
C21 C 0.7950(5) 0.7650(6) 0.2034(5) 0.097(3) Uani 1 1 d . A .
H21 H 0.8431 0.7737 0.1770 0.129 Uiso 1 1 calc R . .
C22 C 0.7397(5) 0.8225(5) 0.1977(5) 0.088(3) Uani 1 1 d . A .
H22 H 0.7518 0.8714 0.1697 0.117 Uiso 1 1 calc R . .
C23 C 0.6663(5) 0.8051(4) 0.2348(4) 0.0660(18) Uani 1 1 d . A .
H23 H 0.6270 0.8413 0.2298 0.088 Uiso 1 1 calc R . .
C24 C 0.6498(4) 0.7362(3) 0.2787(3) 0.0474(12) Uani 1 1 d . A .
H24 H 0.5997 0.7265 0.3029 0.063 Uiso 1 1 calc R . .
C25 C 0.5398(3) 0.3721(3) 0.0713(2) 0.0298(9) Uani 1 1 d . . .
C26 C 0.4402(3) 0.3397(3) 0.0628(2) 0.0352(10) Uani 1 1 d . . .
H26 H 0.4118 0.3724 0.0901 0.047 Uiso 1 1 calc R . .
C27 C 0.3844(4) 0.2608(3) 0.0151(3) 0.0464(12) Uani 1 1 d . . .
H27 H 0.3195 0.2405 0.0117 0.062 Uiso 1 1 calc R A .
C28 C 0.4238(4) 0.2113(3) -0.0278(3) 0.0523(14) Uani 1 1 d . . .
H28 H 0.3861 0.1584 -0.0601 0.070 Uiso 1 1 calc R . .
C29 C 0.5204(5) 0.2422(4) -0.0216(3) 0.0512(14) Uani 1 1 d . . .
H29 H 0.5471 0.2094 -0.0505 0.068 Uiso 1 1 calc R A .
C30 C 0.5792(4) 0.3211(3) 0.0264(3) 0.0389(10) Uani 1 1 d . . .
H30 H 0.6439 0.3403 0.0291 0.052 Uiso 1 1 calc R . .
C31 C 0.7489(3) 0.5064(3) 0.1021(3) 0.0367(10) Uani 1 1 d . A .
C32 C 0.8487(4) 0.5326(4) 0.1312(3) 0.0489(12) Uani 1 1 d . . .
H32 H 0.8719 0.5233 0.1807 0.065 Uiso 1 1 calc R A .
C33 C 0.9113(4) 0.5713(5) 0.0881(4) 0.0675(18) Uani 1 1 d . A .
H33 H 0.9759 0.5878 0.1090 0.090 Uiso 1 1 calc R . .
C34 C 0.8803(5) 0.5861(5) 0.0141(4) 0.075(2) Uani 1 1 d . . .
H34 H 0.9232 0.6107 -0.0152 0.099 Uiso 1 1 calc R A .
C35 C 0.7839(4) 0.5634(4) -0.0151(3) 0.0605(16) Uani 1 1 d . A .
H35 H 0.7623 0.5741 -0.0645 0.081 Uiso 1 1 calc R . .
C36 C 0.7193(4) 0.5256(3) 0.0267(3) 0.0412(11) Uani 1 1 d . . .
H36 H 0.6551 0.5122 0.0055 0.055 Uiso 1 1 calc R A .
C37 C 0.6772(3) 0.2951(3) 0.3785(2) 0.0327(9) Uani 1 1 d . A .
C38 C 0.7436(3) 0.3483(3) 0.4441(3) 0.0415(11) Uani 1 1 d . . .
H38 H 0.7901 0.4007 0.4384 0.055 Uiso 1 1 calc R A .
C39 C 0.7411(4) 0.3244(4) 0.5166(3) 0.0498(13) Uani 1 1 d . A .
H39 H 0.7855 0.3610 0.5586 0.066 Uiso 1 1 calc R . .
C40 C 0.6730(4) 0.2465(4) 0.5271(3) 0.0482(13) Uani 1 1 d . . .
H40 H 0.6721 0.2298 0.5756 0.064 Uiso 1 1 calc R A .
C41 C 0.6069(4) 0.1947(3) 0.4641(3) 0.0455(12) Uani 1 1 d . A .
H41 H 0.5603 0.1429 0.4707 0.061 Uiso 1 1 calc R . .
C42 C 0.6078(4) 0.2175(3) 0.3910(3) 0.0383(10) Uani 1 1 d . . .
H42 H 0.5619 0.1810 0.3498 0.051 Uiso 1 1 calc R A .
C43 C 0.6028(4) 0.1948(3) 0.2120(3) 0.0399(11) Uani 1 1 d . . .
C44 C 0.5353(4) 0.1543(3) 0.1425(3) 0.0461(12) Uani 1 1 d . A .
H44 H 0.4948 0.1854 0.1211 0.061 Uiso 1 1 calc R . .
C45 C 0.5280(6) 0.0711(4) 0.1059(3) 0.069(2) Uani 1 1 d . . .
H45 H 0.4829 0.0469 0.0606 0.092 Uiso 1 1 calc R A .
C46 C 0.5869(6) 0.0226(4) 0.1358(4) 0.083(2) Uani 1 1 d . A .
H46 H 0.5810 -0.0343 0.1112 0.110 Uiso 1 1 calc R . .
C47 C 0.6538(6) 0.0594(4) 0.2016(4) 0.075(2) Uani 1 1 d . . .
H47 H 0.6937 0.0269 0.2211 0.099 Uiso 1 1 calc R A .
C48 C 0.6646(5) 0.1445(3) 0.2411(3) 0.0527(14) Uani 1 1 d . A .
H48 H 0.7114 0.1681 0.2856 0.070 Uiso 1 1 calc R . .
N9 N 1.0464(5) 0.8117(5) 0.2908(5) 0.110(2) Uani 1 1 d U A .
C49 C 1.0292(6) 0.7251(6) 0.3002(6) 0.106(3) Uani 1 1 d U A .
H49 H 0.9728 0.6953 0.3135 0.141 Uiso 1 1 calc R . .
C50 C 1.0869(6) 0.6781(7) 0.2919(5) 0.099(2) Uani 1 1 d U . .
H50 H 1.0690 0.6162 0.2969 0.132 Uiso 1 1 calc R A .
C51 C 1.1680(7) 0.7172(8) 0.2770(5) 0.112(3) Uani 1 1 d U A .
H51 H 1.2098 0.6851 0.2717 0.149 Uiso 1 1 calc R . .
C52 C 1.1901(8) 0.8105(9) 0.2690(8) 0.143(4) Uani 1 1 d U . .
H52 H 1.2508 0.8421 0.2644 0.190 Uiso 1 1 calc R A .
C53 C 1.1277(8) 0.8553(8) 0.2679(8) 0.147(4) Uani 1 1 d U A .
H53 H 1.1383 0.9130 0.2525 0.196 Uiso 1 1 calc R . .
N10 N 0.8002(8) 0.9317(5) 0.4357(6) 0.126(3) Uani 1 1 d U A .
C54 C 0.8639(8) 0.9689(7) 0.4945(7) 0.105(3) Uani 1 1 d U A .
H54 H 0.9013 0.9346 0.5149 0.140 Uiso 1 1 calc R . .
C55 C 0.8811(7) 1.0447(7) 0.5269(5) 0.105(3) Uani 1 1 d U . .
H55 H 0.9315 1.0663 0.5693 0.140 Uiso 1 1 calc R A .
C56 C 0.8325(8) 1.0955(5) 0.5048(6) 0.105(3) Uani 1 1 d U A .
H56 H 0.8479 1.1537 0.5311 0.139 Uiso 1 1 calc R . .
C57 C 0.7566(7) 1.0662(8) 0.4421(6) 0.108(3) Uani 1 1 d U . .
H57 H 0.7196 1.1024 0.4252 0.143 Uiso 1 1 calc R A .
C58 C 0.7398(8) 0.9776(9) 0.4061(5) 0.122(3) Uani 1 1 d U A .
H58 H 0.6899 0.9512 0.3641 0.162 Uiso 1 1 calc R . .
N11 N 0.9601(10) 1.0193(6) 0.2940(7) 0.102(4) Uani 0.50 1 d PGU A 1
C59 C 0.9767(11) 1.0161(7) 0.2207(7) 0.132(6) Uani 0.50 1 d PGU A 1
H59 H 0.9866 0.9647 0.1987 0.175 Uiso 0.50 1 calc PR A 1
C60 C 0.9784(12) 1.0902(9) 0.1802(6) 0.126(6) Uani 0.50 1 d PGU A 1
H60 H 0.9895 1.0881 0.1313 0.168 Uiso 0.50 1 calc PR A 1
C61 C 0.9636(11) 1.1673(8) 0.2131(7) 0.125(6) Uani 0.50 1 d PGU A 1
H61 H 0.9647 1.2167 0.1862 0.166 Uiso 0.50 1 calc PR A 1
C62 C 0.9470(11) 1.1705(7) 0.2865(7) 0.110(5) Uani 0.50 1 d PGU A 1
H62 H 0.9371 1.2219 0.3084 0.146 Uiso 0.50 1 calc PR A 1
C63 C 0.9453(10) 1.0964(7) 0.3270(5) 0.090(5) Uani 0.50 1 d PGU A 1
H63 H 0.9343 1.0985 0.3759 0.119 Uiso 0.50 1 calc PR A 1
N11' N 0.9666(9) 1.0494(8) 0.3242(6) 0.101(4) Uani 0.50 1 d PGU A 2
C59' C 1.0551(8) 1.0739(9) 0.3060(7) 0.101(4) Uani 0.50 1 d PGU A 2
H59' H 1.1017 1.0512 0.3304 0.134 Uiso 0.50 1 calc PR A 2
C60' C 1.0735(8) 1.1323(9) 0.2513(8) 0.112(5) Uani 0.50 1 d PGU A 2
H60' H 1.1324 1.1485 0.2392 0.149 Uiso 0.50 1 calc PR A 2
C61' C 1.0034(11) 1.1662(9) 0.2148(7) 0.117(5) Uani 0.50 1 d PGU A 2
H61' H 1.0157 1.2051 0.1783 0.156 Uiso 0.50 1 calc PR A 2
C62' C 0.9150(9) 1.1418(10) 0.2330(8) 0.133(6) Uani 0.50 1 d PGU A 2
H62' H 0.8683 1.1644 0.2086 0.177 Uiso 0.50 1 calc PR A 2
C63' C 0.8966(7) 1.0834(10) 0.2877(8) 0.116(5) Uani 0.50 1 d PGU A 2
H63' H 0.8376 1.0671 0.2998 0.154 Uiso 0.50 1 calc PR A 2
N12 N 0.2268(5) 0.1667(5) 0.1360(5) 0.096(2) Uani 1 1 d U . .
C64 C 0.1771(8) 0.2156(7) 0.0992(7) 0.123(3) Uani 1 1 d U A .
H64 H 0.1844 0.2735 0.1226 0.164 Uiso 1 1 calc R . .
C65 C 0.1152(8) 0.1848(10) 0.0279(9) 0.151(5) Uani 1 1 d U . .
H65 H 0.0819 0.2211 0.0047 0.201 Uiso 1 1 calc R A .
C66 C 0.1049(9) 0.1021(10) -0.0063(9) 0.171(6) Uani 1 1 d U A .
H66 H 0.0637 0.0800 -0.0538 0.228 Uiso 1 1 calc R . .
C67 C 0.1556(10) 0.0491(9) 0.0290(8) 0.171(5) Uani 1 1 d U . .
H67 H 0.1501 -0.0085 0.0060 0.228 Uiso 1 1 calc R A .
C68 C 0.2155(7) 0.0861(7) 0.1008(6) 0.118(3) Uani 1 1 d U A .
H68 H 0.2495 0.0510 0.1252 0.157 Uiso 1 1 calc R . .
N13 N 0.3729(5) 0.0615(4) 0.2836(4) 0.0827(17) Uani 1 1 d U . .
C69 C 0.3545(7) 0.0486(6) 0.3575(6) 0.114(3) Uani 1 1 d U A .
H69 H 0.3193 0.0804 0.3774 0.152 Uiso 1 1 calc R . .
C70 C 0.3903(7) -0.0137(6) 0.4016(5) 0.104(3) Uani 1 1 d U . .
H70 H 0.3768 -0.0228 0.4491 0.139 Uiso 1 1 calc R A .
C71 C 0.4420(8) -0.0576(7) 0.3745(6) 0.123(3) Uani 1 1 d U A .
H71 H 0.4676 -0.0950 0.4043 0.164 Uiso 1 1 calc R . .
C72 C 0.4571(7) -0.0493(6) 0.3081(5) 0.106(3) Uani 1 1 d U . .
H72 H 0.4906 -0.0828 0.2879 0.141 Uiso 1 1 calc R A .
C73 C 0.4232(6) 0.0102(4) 0.2663(4) 0.0758(19) Uani 1 1 d U A .
H73 H 0.4380 0.0147 0.2187 0.101 Uiso 1 1 calc R . .
N14 N 0.9840(3) 0.3985(4) 0.2455(3) 0.0633(13) Uani 1 1 d U . .
C74 C 1.0256(6) 0.4074(5) 0.3174(4) 0.0782(19) Uani 1 1 d U A .
H74 H 0.9875 0.3886 0.3516 0.104 Uiso 1 1 calc R . .
C75 C 1.1174(8) 0.4412(7) 0.3449(7) 0.134(4) Uani 1 1 d U . .
H75 H 1.1427 0.4424 0.3965 0.178 Uiso 1 1 calc R A .
C76 C 1.1745(7) 0.4738(8) 0.2983(11) 0.157(5) Uani 1 1 d U A .
H76 H 1.2391 0.5013 0.3178 0.209 Uiso 1 1 calc R . .
C77 C 1.1367(7) 0.4662(6) 0.2218(9) 0.134(4) Uani 1 1 d U . .
H77 H 1.1746 0.4867 0.1878 0.178 Uiso 1 1 calc R A .
C78 C 1.0377(6) 0.4261(5) 0.1968(5) 0.084(2) Uani 1 1 d U A .
H78 H 1.0098 0.4189 0.1451 0.112 Uiso 1 1 calc R . .
N15 N 0.8055(5) 0.2610(5) 0.0531(4) 0.0883(18) Uani 1 1 d U . .
C79 C 0.8256(6) 0.3093(6) -0.0033(5) 0.092(2) Uani 1 1 d U A .
H79 H 0.8639 0.3699 0.0095 0.123 Uiso 1 1 calc R . .
C80 C 0.7936(8) 0.2755(9) -0.0779(5) 0.130(4) Uani 1 1 d U . .
H80 H 0.8052 0.3115 -0.1164 0.173 Uiso 1 1 calc R A .
C81 C 0.7407(11) 0.1804(11) -0.0937(7) 0.180(6) Uani 1 1 d U A .
H81 H 0.7219 0.1516 -0.1438 0.239 Uiso 1 1 calc R . .
C82 C 0.7175(8) 0.1316(8) -0.0370(7) 0.133(4) Uani 1 1 d U . .
H82 H 0.6800 0.0706 -0.0469 0.177 Uiso 1 1 calc R A .
C83 C 0.7513(7) 0.1758(7) 0.0345(6) 0.104(3) Uani 1 1 d U A .
H83 H 0.7349 0.1432 0.0739 0.138 Uiso 1 1 calc R . .


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
Ce1 N3 2.415(4) . ?
Ce1 N7 2.449(3) . ?
Ce1 N2 2.480(4) . ?
Ce1 N6 2.482(4) . ?
Ce1 N8 2.494(3) . ?
Ce1 N5 2.499(3) . ?
Ce1 N1 2.564(3) . ?
Ce1 N4 2.636(4) . ?
Ce1 K3 3.7021(12) . ?
Ce1 K2 3.7383(12) . ?
Ce1 K4 3.7937(12) . ?
Ce1 K5 4.0840(11) . ?
K1 N11 2.751(9) . ?
K1 N9 2.781(8) . ?
K1 N10 2.855(10) . ?
K1 N11' 2.942(11) . ?
K1 C21 3.008(9) . ?
K1 C20 3.037(8) . ?
K1 C14 3.148(5) . ?
K1 C54 3.242(12) . ?
K1 C55 3.241(10) 2_776 ?
K1 C49 3.318(10) . ?
K1 C22 3.398(8) . ?
K1 C15 3.398(7) . ?
K2 N12 2.846(7) . ?
K2 N8 2.869(4) . ?
K2 N2 2.877(4) . ?
K2 N13 2.887(6) . ?
K2 C1 3.028(4) . ?
K2 N1 3.044(4) . ?
K2 C2 3.143(5) . ?
K2 C44 3.346(5) . ?
K2 C43 3.376(5) . ?
K3 N15 2.779(6) . ?
K3 N7 2.808(4) . ?
K3 N14 2.858(5) . ?
K3 N6 2.876(4) . ?
K3 N8 2.964(4) . ?
K3 C43 3.030(5) . ?
K3 C48 3.210(5) . ?
K3 C32 3.297(5) . ?
K3 C31 3.355(5) . ?
K3 C83 3.450(10) . ?
K4 N4 2.735(4) . ?
K4 N1 2.867(4) . ?
K4 N3 2.952(5) . ?
K4 C4 3.086(6) 2_666 ?
K4 C5 3.150(5) 2_666 ?
K4 C3 3.214(5) 2_666 ?
K4 C13 3.272(5) . ?
K4 C6 3.400(5) 2_666 ?
K4 C14 3.420(5) . ?
K4 C2 3.447(5) 2_666 ?
K4 C1 3.458(5) . ?
K4 C6 3.472(5) . ?
K5 N5 2.733(4) . ?
K5 C27 3.039(5) 2_665 ?
K5 C28 3.089(5) 2_665 ?
K5 C24 3.149(5) . ?
K5 C23 3.182(6) . ?
K5 C19 3.226(5) . ?
K5 C26 3.239(4) 2_665 ?
K5 C20 3.246(6) . ?
K5 C21 3.278(8) . ?
K5 C22 3.286(7) . ?
K5 C8 3.287(5) . ?
K5 C29 3.325(5) 2_665 ?
N1 C1 1.351(5) . ?
N1 N2 1.465(5) . ?
N2 C7 1.354(5) . ?
N3 C13 1.366(6) . ?
N3 N4 1.449(5) . ?
N4 C19 1.360(6) . ?
N5 C25 1.371(5) . ?
N5 N6 1.459(5) . ?
N6 C31 1.352(6) . ?
N7 C37 1.364(5) . ?
N7 N8 1.456(5) . ?
N8 C43 1.352(6) . ?
C1 C2 1.427(6) . ?
C1 C6 1.432(6) . ?
C2 C3 1.396(7) . ?
C2 K4 3.447(5) 2_666 ?
C3 C4 1.395(8) . ?
C3 K4 3.214(5) 2_666 ?
C4 C5 1.389(8) . ?
C4 K4 3.086(6) 2_666 ?
C5 C6 1.375(7) . ?
C5 K4 3.150(5) 2_666 ?
C6 K4 3.400(5) 2_666 ?
C7 C12 1.405(6) . ?
C7 C8 1.422(6) . ?
C8 C9 1.374(7) . ?
C9 C10 1.376(8) . ?
C10 C11 1.384(8) . ?
C11 C12 1.384(7) . ?
C13 C14 1.395(7) . ?
C13 C18 1.412(7) . ?
C14 C15 1.385(7) . ?
C15 C16 1.366(8) . ?
C16 C17 1.381(8) . ?
C17 C18 1.362(7) . ?
C19 C20 1.394(7) . ?
C19 C24 1.423(7) . ?
C20 C21 1.380(9) . ?
C21 C22 1.390(11) . ?
C22 C23 1.380(11) . ?
C23 C24 1.362(8) . ?
C25 C26 1.419(6) . ?
C25 C30 1.422(6) . ?
C25 K5 3.526(4) 2_665 ?
C26 C27 1.381(6) . ?
C26 K5 3.239(4) 2_665 ?
C27 C28 1.386(8) . ?
C27 K5 3.039(5) 2_665 ?
C28 C29 1.381(8) . ?
C28 K5 3.089(5) 2_665 ?
C29 C30 1.394(7) . ?
C29 K5 3.325(5) 2_665 ?
C30 K5 3.538(5) 2_665 ?
C31 C32 1.426(7) . ?
C31 C36 1.426(6) . ?
C32 C33 1.373(7) . ?
C33 C34 1.382(9) . ?
C34 C35 1.383(9) . ?
C35 C36 1.373(7) . ?
C37 C42 1.408(6) . ?
C37 C38 1.415(6) . ?
C38 C39 1.388(7) . ?
C39 C40 1.387(8) . ?
C40 C41 1.377(7) . ?
C41 C42 1.389(6) . ?
C43 C44 1.423(7) . ?
C43 C48 1.435(7) . ?
C44 C45 1.369(7) . ?
C45 C46 1.385(10) . ?
C46 C47 1.363(10) . ?
C47 C48 1.401(7) . ?
N9 C49 1.314(11) . ?
N9 C53 1.376(12) . ?
C49 C50 1.318(11) . ?
C50 C51 1.291(11) . ?
C51 C52 1.406(15) . ?
C52 C53 1.329(16) . ?
N10 C54 1.255(13) . ?
N10 C58 1.369(14) . ?
C54 C55 1.204(13) . ?
C55 C56 1.262(13) . ?
C55 K1 3.241(10) 2_776 ?
C56 C57 1.387(14) . ?
C57 C58 1.404(14) . ?
N11 C59 1.3950 . ?
N11 C63 1.3951 . ?
C59 C60 1.3951 . ?
C60 C61 1.3950 . ?
C61 C62 1.3950 . ?
C62 C63 1.3950 . ?
N11' C59' 1.3950 . ?
N11' C63' 1.3950 . ?
C59' C60' 1.3951 . ?
C60' C61' 1.3949 . ?
C61' C62' 1.3951 . ?
C62' C63' 1.3950 . ?
N12 C68 1.307(11) . ?
N12 C64 1.338(12) . ?
C64 C65 1.393(16) . ?
C65 C66 1.332(19) . ?
C66 C67 1.388(17) . ?
C67 C68 1.401(14) . ?
N13 C73 1.317(10) . ?
N13 C69 1.429(11) . ?
C69 C70 1.451(14) . ?
C70 C71 1.319(14) . ?
C71 C72 1.272(12) . ?
C72 C73 1.379(11) . ?
N14 C74 1.304(8) . ?
N14 C78 1.322(8) . ?
C74 C75 1.315(12) . ?
C75 C76 1.340(19) . ?
C76 C77 1.370(19) . ?
C77 C78 1.412(13) . ?
N15 C83 1.309(11) . ?
N15 C79 1.332(10) . ?
C79 C80 1.348(12) . ?
C80 C81 1.429(16) . ?
C81 C82 1.352(16) . ?
C82 C83 1.344(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ce1 N7 92.43(12) . . ?
N3 Ce1 N2 118.12(13) . . ?
N7 Ce1 N2 119.03(12) . . ?
N3 Ce1 N6 94.59(14) . . ?
N7 Ce1 N6 100.11(12) . . ?
N2 Ce1 N6 125.47(11) . . ?
N3 Ce1 N8 126.37(12) . . ?
N7 Ce1 N8 34.25(12) . . ?
N2 Ce1 N8 100.19(12) . . ?
N6 Ce1 N8 91.56(12) . . ?
N3 Ce1 N5 119.27(13) . . ?
N7 Ce1 N5 118.76(11) . . ?
N2 Ce1 N5 91.77(11) . . ?
N6 Ce1 N5 34.06(11) . . ?
N8 Ce1 N5 93.60(11) . . ?
N3 Ce1 N1 99.92(14) . . ?
N7 Ce1 N1 94.25(12) . . ?
N2 Ce1 N1 33.72(11) . . ?
N6 Ce1 N1 159.10(12) . . ?
N8 Ce1 N1 91.85(12) . . ?
N5 Ce1 N1 125.10(11) . . ?
N3 Ce1 N4 32.96(12) . . ?
N7 Ce1 N4 122.27(12) . . ?
N2 Ce1 N4 89.21(12) . . ?
N6 Ce1 N4 101.01(12) . . ?
N8 Ce1 N4 155.91(12) . . ?
N5 Ce1 N4 108.34(11) . . ?
N1 Ce1 N4 83.71(12) . . ?
N3 Ce1 K3 92.75(10) . . ?
N7 Ce1 K3 49.33(9) . . ?
N2 Ce1 K3 148.66(9) . . ?
N6 Ce1 K3 50.89(9) . . ?
N8 Ce1 K3 52.89(9) . . ?
N5 Ce1 K3 76.26(8) . . ?
N1 Ce1 K3 142.09(8) . . ?
N4 Ce1 K3 121.97(8) . . ?
N3 Ce1 K2 149.45(11) . . ?
N7 Ce1 K2 76.08(9) . . ?
N2 Ce1 K2 50.28(9) . . ?
N6 Ce1 K2 115.09(9) . . ?
N8 Ce1 K2 50.08(9) . . ?
N5 Ce1 K2 90.77(8) . . ?
N1 Ce1 K2 53.94(8) . . ?
N4 Ce1 K2 136.32(9) . . ?
K3 Ce1 K2 100.30(3) . . ?
N3 Ce1 K4 51.09(11) . . ?
N7 Ce1 K4 91.16(9) . . ?
N2 Ce1 K4 74.75(8) . . ?
N6 Ce1 K4 144.53(9) . . ?
N8 Ce1 K4 114.96(8) . . ?
N5 Ce1 K4 149.91(8) . . ?
N1 Ce1 K4 49.07(8) . . ?
N4 Ce1 K4 46.14(9) . . ?
K3 Ce1 K4 128.02(3) . . ?
K2 Ce1 K4 100.22(3) . . ?
N3 Ce1 K5 90.28(9) . . ?
N7 Ce1 K5 155.12(9) . . ?
N2 Ce1 K5 80.85(8) . . ?
N6 Ce1 K5 55.01(9) . . ?
N8 Ce1 K5 134.12(8) . . ?
N5 Ce1 K5 40.79(8) . . ?
N1 Ce1 K5 109.63(8) . . ?
N4 Ce1 K5 69.03(8) . . ?
K3 Ce1 K5 105.85(3) . . ?
K2 Ce1 K5 112.09(3) . . ?
K4 Ce1 K5 109.55(3) . . ?
N11 K1 N9 87.1(3) . . ?
N11 K1 N10 88.2(3) . . ?
N9 K1 N10 171.9(3) . . ?
N11 K1 N11' 12.8(3) . . ?
N9 K1 N11' 95.6(3) . . ?
N10 K1 N11' 78.7(3) . . ?
N11 K1 C21 88.2(3) . . ?
N9 K1 C21 78.5(2) . . ?
N10 K1 C21 108.0(3) . . ?
N11' K1 C21 99.3(3) . . ?
N11 K1 C20 114.5(3) . . ?
N9 K1 C20 81.8(2) . . ?
N10 K1 C20 106.2(3) . . ?
N11' K1 C20 125.3(3) . . ?
C21 K1 C20 26.39(17) . . ?
N11 K1 C14 174.7(3) . . ?
N9 K1 C14 97.3(2) . . ?
N10 K1 C14 87.1(2) . . ?
N11' K1 C14 162.0(3) . . ?
C21 K1 C14 95.54(18) . . ?
C20 K1 C14 69.16(15) . . ?
N11 K1 C54 88.4(3) . . ?
N9 K1 C54 150.4(3) . . ?
N10 K1 C54 22.6(2) . . ?
N11' K1 C54 76.3(3) . . ?
C21 K1 C54 130.6(3) . . ?
C20 K1 C54 126.3(3) . . ?
C14 K1 C54 86.3(2) . . ?
N11 K1 C55 83.4(3) . 2_776 ?
N9 K1 C55 73.4(3) . 2_776 ?
N10 K1 C55 99.4(3) . 2_776 ?
N11' K1 C55 76.7(3) . 2_776 ?
C21 K1 C55 151.0(3) . 2_776 ?
C20 K1 C55 148.8(3) . 2_776 ?
C14 K1 C55 95.1(2) . 2_776 ?
C54 K1 C55 77.0(3) . 2_776 ?
N11 K1 C49 109.5(3) . . ?
N9 K1 C49 22.8(2) . . ?
N10 K1 C49 162.2(3) . . ?
N11' K1 C49 118.4(3) . . ?
C21 K1 C49 75.6(3) . . ?
C20 K1 C49 69.0(2) . . ?
C14 K1 C49 75.2(2) . . ?
C54 K1 C49 149.9(3) . . ?
C55 K1 C49 81.2(3) 2_776 . ?
N11 K1 C22 75.5(3) . . ?
N9 K1 C22 98.3(3) . . ?
N10 K1 C22 86.9(3) . . ?
N11' K1 C22 83.8(3) . . ?
C21 K1 C22 24.1(2) . . ?
C20 K1 C22 43.49(17) . . ?
C14 K1 C22 106.57(17) . . ?
C54 K1 C22 108.9(3) . . ?
C55 K1 C22 157.8(2) 2_776 . ?
C49 K1 C22 99.2(3) . . ?
N11 K1 C15 153.9(3) . . ?
N9 K1 C15 90.5(2) . . ?
N10 K1 C15 90.9(2) . . ?
N11' K1 C15 143.9(3) . . ?
C21 K1 C15 116.82(19) . . ?
C20 K1 C15 90.79(15) . . ?
C14 K1 C15 24.03(12) . . ?
C54 K1 C15 80.9(2) . . ?
C55 K1 C15 71.0(2) 2_776 . ?
C49 K1 C15 72.4(2) . . ?
C22 K1 C15 130.51(17) . . ?
N12 K2 N8 141.55(18) . . ?
N12 K2 N2 111.88(17) . . ?
N8 K2 N2 83.23(10) . . ?
N12 K2 N13 85.23(19) . . ?
N8 K2 N13 95.84(16) . . ?
N2 K2 N13 153.46(15) . . ?
N12 K2 C1 122.45(19) . . ?
N8 K2 C1 94.17(12) . . ?
N2 K2 C1 47.31(11) . . ?
N13 K2 C1 106.62(16) . . ?
N12 K2 N1 133.31(18) . . ?
N8 K2 N1 75.79(10) . . ?
N2 K2 N1 28.47(9) . . ?
N13 K2 N1 125.64(15) . . ?
C1 K2 N1 25.71(10) . . ?
N12 K2 C2 95.87(19) . . ?
N8 K2 C2 120.59(12) . . ?
N2 K2 C2 55.08(12) . . ?
N13 K2 C2 104.80(17) . . ?
C1 K2 C2 26.66(12) . . ?
N1 K2 C2 46.86(11) . . ?
N12 K2 C44 99.25(19) . . ?
N8 K2 C44 44.41(11) . . ?
N2 K2 C44 116.92(11) . . ?
N13 K2 C44 77.91(16) . . ?
C1 K2 C44 138.16(13) . . ?
N1 K2 C44 119.31(12) . . ?
C2 K2 C44 164.82(13) . . ?
N12 K2 C43 123.45(19) . . ?
N8 K2 C43 23.22(10) . . ?
N2 K2 C43 105.50(11) . . ?
N13 K2 C43 78.88(16) . . ?
C1 K2 C43 114.09(13) . . ?
N1 K2 C43 98.56(11) . . ?
C2 K2 C43 140.62(13) . . ?
C44 K2 C43 24.43(12) . . ?
N12 K2 Ce1 138.32(14) . . ?
N8 K2 Ce1 41.83(7) . . ?
N2 K2 Ce1 41.53(7) . . ?
N13 K2 Ce1 133.40(14) . . ?
C1 K2 Ce1 68.04(9) . . ?
N1 K2 Ce1 42.92(7) . . ?
C2 K2 Ce1 88.92(9) . . ?
C44 K2 Ce1 78.92(9) . . ?
C43 K2 Ce1 64.02(8) . . ?
N15 K3 N7 151.31(18) . . ?
N15 K3 N14 89.70(19) . . ?
N7 K3 N14 113.20(14) . . ?
N15 K3 N6 102.26(17) . . ?
N7 K3 N6 83.35(10) . . ?
N14 K3 N6 116.56(14) . . ?
N15 K3 N8 124.67(17) . . ?
N7 K3 N8 29.07(10) . . ?
N14 K3 N8 141.91(14) . . ?
N6 K3 N8 75.26(10) . . ?
N15 K3 C43 103.19(18) . . ?
N7 K3 C43 48.14(11) . . ?
N14 K3 C43 144.09(14) . . ?
N6 K3 C43 93.56(12) . . ?
N8 K3 C43 26.03(11) . . ?
N15 K3 C48 98.64(19) . . ?
N7 K3 C48 55.69(12) . . ?
N14 K3 C48 119.36(16) . . ?
N6 K3 C48 119.77(13) . . ?
N8 K3 C48 46.94(12) . . ?
C43 K3 C48 26.38(13) . . ?
N15 K3 C32 85.85(19) . . ?
N7 K3 C32 115.69(13) . . ?
N14 K3 C32 75.21(14) . . ?
N6 K3 C32 44.82(12) . . ?
N8 K3 C32 118.73(12) . . ?
C43 K3 C32 138.20(13) . . ?
C48 K3 C32 164.56(14) . . ?
N15 K3 C31 86.12(17) . . ?
N7 K3 C31 105.54(11) . . ?
N14 K3 C31 99.94(14) . . ?
N6 K3 C31 23.49(10) . . ?
N8 K3 C31 98.45(11) . . ?
C43 K3 C31 114.09(12) . . ?
C48 K3 C31 140.31(14) . . ?
C32 K3 C31 24.73(12) . . ?
N15 K3 C83 20.9(2) . . ?
N7 K3 C83 130.75(19) . . ?
N14 K3 C83 103.2(2) . . ?
N6 K3 C83 109.27(18) . . ?
N8 K3 C83 106.35(19) . . ?
C43 K3 C83 83.00(19) . . ?
C48 K3 C83 78.10(19) . . ?
C32 K3 C83 104.65(19) . . ?
C31 K3 C83 99.36(18) . . ?
N15 K3 Ce1 138.43(15) . . ?
N7 K3 Ce1 41.40(7) . . ?
N14 K3 Ce1 122.24(12) . . ?
N6 K3 Ce1 42.03(7) . . ?
N8 K3 Ce1 42.16(7) . . ?
C43 K3 Ce1 67.54(9) . . ?
C48 K3 Ce1 88.39(10) . . ?
C32 K3 Ce1 78.66(10) . . ?
C31 K3 Ce1 64.27(8) . . ?
C83 K3 Ce1 133.14(17) . . ?
N4 K4 N1 76.50(11) . . ?
N4 K4 N3 29.19(10) . . ?
N1 K4 N3 81.85(11) . . ?
N4 K4 C4 91.05(13) . 2_666 ?
N1 K4 C4 136.92(15) . 2_666 ?
N3 K4 C4 106.85(13) . 2_666 ?
N4 K4 C5 93.17(13) . 2_666 ?
N1 K4 C5 112.78(14) . 2_666 ?
N3 K4 C5 117.99(13) . 2_666 ?
C4 K4 C5 25.72(15) 2_666 2_666 ?
N4 K4 C3 111.49(13) . 2_666 ?
N1 K4 C3 153.93(13) . 2_666 ?
N3 K4 C3 117.66(13) . 2_666 ?
C4 K4 C3 25.48(15) 2_666 2_666 ?
C5 K4 C3 44.06(15) 2_666 2_666 ?
N4 K4 C13 45.56(11) . . ?
N1 K4 C13 105.78(11) . . ?
N3 K4 C13 24.67(11) . . ?
C4 K4 C13 92.77(14) 2_666 . ?
C5 K4 C13 112.27(13) 2_666 . ?
C3 K4 C13 96.30(13) 2_666 . ?
N4 K4 C6 113.59(12) . 2_666 ?
N1 K4 C6 104.32(12) . 2_666 ?
N3 K4 C6 140.88(11) . 2_666 ?
C4 K4 C6 43.48(13) 2_666 2_666 ?
C5 K4 C6 23.84(12) 2_666 2_666 ?
C3 K4 C6 49.61(13) 2_666 2_666 ?
C13 K4 C6 135.35(12) . 2_666 ?
N4 K4 C14 52.84(11) . . ?
N1 K4 C14 125.68(11) . . ?
N3 K4 C14 44.61(11) . . ?
C4 K4 C14 69.10(13) 2_666 . ?
C5 K4 C14 90.45(14) 2_666 . ?
C3 K4 C14 73.42(13) 2_666 . ?
C13 K4 C14 23.93(11) . . ?
C6 K4 C14 112.31(12) 2_666 . ?
N4 K4 C2 133.98(12) . 2_666 ?
N1 K4 C2 136.91(11) . 2_666 ?
N3 K4 C2 140.53(12) . 2_666 ?
C4 K4 C2 43.25(13) 2_666 2_666 ?
C5 K4 C2 49.44(13) 2_666 2_666 ?
C3 K4 C2 23.86(12) 2_666 2_666 ?
C13 K4 C2 117.27(12) . 2_666 ?
C6 K4 C2 41.45(12) 2_666 2_666 ?
C14 K4 C2 95.92(11) . 2_666 ?
N4 K4 C1 98.30(11) . . ?
N1 K4 C1 22.25(10) . . ?
N3 K4 C1 103.09(11) . . ?
C4 K4 C1 133.03(14) 2_666 . ?
C5 K4 C1 107.46(14) 2_666 . ?
C3 K4 C1 137.73(12) 2_666 . ?
C13 K4 C1 125.86(12) . . ?
C6 K4 C1 91.62(11) 2_666 . ?
C14 K4 C1 147.56(11) . . ?
C2 K4 C1 116.34(11) 2_666 . ?
N4 K4 C6 119.07(11) . . ?
N1 K4 C6 43.26(10) . . ?
N3 K4 C6 114.88(11) . . ?
C4 K4 C6 135.90(13) 2_666 . ?
C5 K4 C6 114.70(13) 2_666 . ?
C3 K4 C6 126.52(13) 2_666 . ?
C13 K4 C6 131.32(12) . . ?
C6 K4 C6 92.98(11) 2_666 . ?
C14 K4 C6 154.67(12) . . ?
C2 K4 C6 102.67(11) 2_666 . ?
C1 K4 C6 23.86(11) . . ?
N5 K5 C27 128.45(13) . 2_665 ?
N5 K5 C28 152.97(13) . 2_665 ?
C27 K5 C28 26.12(15) 2_665 2_665 ?
N5 K5 C24 110.53(12) . . ?
C27 K5 C24 115.23(14) 2_665 . ?
C28 K5 C24 95.81(14) 2_665 . ?
N5 K5 C23 133.21(13) . . ?
C27 K5 C23 90.43(15) 2_665 . ?
C28 K5 C23 71.85(14) 2_665 . ?
C24 K5 C23 24.83(15) . . ?
N5 K5 C19 88.77(11) . . ?
C27 K5 C19 126.12(13) 2_665 . ?
C28 K5 C19 114.91(13) 2_665 . ?
C24 K5 C19 25.77(12) . . ?
C23 K5 C19 44.48(13) . . ?
N5 K5 C26 108.41(11) . 2_665 ?
C27 K5 C26 25.15(12) 2_665 2_665 ?
C28 K5 C26 44.60(13) 2_665 2_665 ?
C24 K5 C26 139.58(13) . 2_665 ?
C23 K5 C26 114.81(14) . 2_665 ?
C19 K5 C26 149.92(12) . 2_665 ?
N5 K5 C20 88.77(14) . . ?
C27 K5 C20 108.24(14) 2_665 . ?
C28 K5 C20 107.16(16) 2_665 . ?
C24 K5 C20 43.91(15) . . ?
C23 K5 C20 50.57(17) . . ?
C19 K5 C20 24.87(13) . . ?
C26 K5 C20 128.02(13) 2_665 . ?
N5 K5 C21 108.26(17) . . ?
C27 K5 C21 84.42(15) 2_665 . ?
C28 K5 C21 83.43(17) 2_665 . ?
C24 K5 C21 50.70(19) . . ?
C23 K5 C21 43.1(2) . . ?
C19 K5 C21 43.76(15) . . ?
C26 K5 C21 106.36(15) 2_665 . ?
C20 K5 C21 24.42(15) . . ?
N5 K5 C22 131.62(15) . . ?
C27 K5 C22 75.40(16) 2_665 . ?
C28 K5 C22 65.33(15) 2_665 . ?
C24 K5 C22 43.66(18) . . ?
C23 K5 C22 24.6(2) . . ?
C19 K5 C22 51.43(14) . . ?
C26 K5 C22 100.42(15) 2_665 . ?
C20 K5 C22 43.26(16) . . ?
C21 K5 C22 24.4(2) . . ?
N5 K5 C8 79.43(11) . . ?
C27 K5 C8 134.17(14) 2_665 . ?
C28 K5 C8 114.53(15) 2_665 . ?
C24 K5 C8 74.90(14) . . ?
C23 K5 C8 91.07(17) . . ?
C19 K5 C8 83.32(12) . . ?
C26 K5 C8 123.27(12) 2_665 . ?
C20 K5 C8 107.75(13) . . ?
C21 K5 C8 124.73(17) . . ?
C22 K5 C8 115.51(19) . . ?
N5 K5 C29 145.28(13) . 2_665 ?
C27 K5 C29 43.64(15) 2_665 2_665 ?
C28 K5 C29 24.52(15) 2_665 2_665 ?
C24 K5 C29 99.15(13) . 2_665 ?
C23 K5 C29 79.92(14) . 2_665 ?
C19 K5 C29 123.81(12) . 2_665 ?
C26 K5 C29 49.63(12) 2_665 2_665 ?
C20 K5 C29 125.73(16) . 2_665 ?
C21 K5 C29 104.35(17) . 2_665 ?
C22 K5 C29 82.52(15) . 2_665 ?
C8 K5 C29 91.78(14) . 2_665 ?
C1 N1 N2 114.8(3) . . ?
C1 N1 Ce1 155.0(3) . . ?
N2 N1 Ce1 69.99(19) . . ?
C1 N1 K4 104.3(3) . . ?
N2 N1 K4 128.5(2) . . ?
Ce1 N1 K4 88.44(11) . . ?
C1 N1 K2 76.5(2) . . ?
N2 N1 K2 69.42(19) . . ?
Ce1 N1 K2 83.14(10) . . ?
K4 N1 K2 155.74(14) . . ?
C7 N2 N1 115.0(3) . . ?
C7 N2 Ce1 119.9(3) . . ?
N1 N2 Ce1 76.3(2) . . ?
C7 N2 K2 149.1(3) . . ?
N1 N2 K2 82.1(2) . . ?
Ce1 N2 K2 88.19(11) . . ?
C13 N3 N4 115.3(4) . . ?
C13 N3 Ce1 161.2(3) . . ?
N4 N3 Ce1 82.0(2) . . ?
C13 N3 K4 90.9(3) . . ?
N4 N3 K4 67.1(2) . . ?
Ce1 N3 K4 89.38(14) . . ?
C19 N4 N3 114.5(4) . . ?
C19 N4 Ce1 115.7(3) . . ?
N3 N4 Ce1 65.1(2) . . ?
C19 N4 K4 152.8(3) . . ?
N3 N4 K4 83.7(2) . . ?
Ce1 N4 K4 89.84(11) . . ?
C25 N5 N6 115.8(3) . . ?
C25 N5 Ce1 120.0(2) . . ?
N6 N5 Ce1 72.33(19) . . ?
C25 N5 K5 129.3(3) . . ?
N6 N5 K5 101.7(2) . . ?
Ce1 N5 K5 102.53(12) . . ?
C31 N6 N5 117.8(3) . . ?
C31 N6 Ce1 157.3(3) . . ?
N5 N6 Ce1 73.61(19) . . ?
C31 N6 K3 98.5(3) . . ?
N5 N6 K3 127.9(2) . . ?
Ce1 N6 K3 87.08(11) . . ?
C31 N6 K5 85.3(2) . . ?
N5 N6 K5 53.07(18) . . ?
Ce1 N6 K5 87.61(11) . . ?
K3 N6 K5 173.87(14) . . ?
C37 N7 N8 115.9(3) . . ?
C37 N7 Ce1 122.0(3) . . ?
N8 N7 Ce1 74.60(19) . . ?
C37 N7 K3 146.6(3) . . ?
N8 N7 K3 81.4(2) . . ?
Ce1 N7 K3 89.27(11) . . ?
C43 N8 N7 116.6(4) . . ?
C43 N8 Ce1 158.4(3) . . ?
N7 N8 Ce1 71.15(19) . . ?
C43 N8 K2 100.0(3) . . ?
N7 N8 K2 128.6(2) . . ?
Ce1 N8 K2 88.09(11) . . ?
C43 N8 K3 79.7(3) . . ?
N7 N8 K3 69.5(2) . . ?
Ce1 N8 K3 84.96(11) . . ?
K2 N8 K3 156.70(14) . . ?
N1 C1 C2 124.7(4) . . ?
N1 C1 C6 119.4(4) . . ?
C2 C1 C6 115.9(4) . . ?
N1 C1 K2 77.8(2) . . ?
C2 C1 K2 81.1(3) . . ?
C6 C1 K2 112.7(3) . . ?
N1 C1 K4 53.5(2) . . ?
C2 C1 K4 143.7(3) . . ?
C6 C1 K4 78.6(3) . . ?
K2 C1 K4 125.86(14) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 K2 112.3(3) . . ?
C1 C2 K2 72.2(2) . . ?
C3 C2 K4 68.7(3) . 2_666 ?
C1 C2 K4 84.9(3) . 2_666 ?
K2 C2 K4 153.80(17) . 2_666 ?
C2 C3 C4 121.2(5) . . ?
C2 C3 K4 87.5(3) . 2_666 ?
C4 C3 K4 72.1(3) . 2_666 ?
C5 C4 C3 118.1(5) . . ?
C5 C4 K4 79.7(3) . 2_666 ?
C3 C4 K4 82.4(3) . 2_666 ?
C6 C5 C4 122.2(5) . . ?
C6 C5 K4 88.4(3) . 2_666 ?
C4 C5 K4 74.6(3) . 2_666 ?
C5 C6 C1 121.2(5) . . ?
C5 C6 K4 67.8(3) . 2_666 ?
C1 C6 K4 86.7(3) . 2_666 ?
C5 C6 K4 146.0(3) . . ?
C1 C6 K4 77.5(3) . . ?
K4 C6 K4 87.02(11) 2_666 . ?
N2 C7 C12 126.3(4) . . ?
N2 C7 C8 118.6(4) . . ?
C12 C7 C8 115.1(4) . . ?
C9 C8 C7 122.8(4) . . ?
C9 C8 K5 89.8(3) . . ?
C7 C8 K5 112.5(3) . . ?
C8 C9 C10 120.7(5) . . ?
C9 C10 C11 118.1(5) . . ?
C12 C11 C10 122.0(5) . . ?
C11 C12 C7 121.3(5) . . ?
N3 C13 C14 125.7(4) . . ?
N3 C13 C18 118.8(5) . . ?
C14 C13 C18 115.5(4) . . ?
N3 C13 K4 64.4(3) . . ?
C14 C13 K4 84.0(3) . . ?
C18 C13 K4 125.7(3) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 K1 88.2(3) . . ?
C13 C14 K1 113.9(3) . . ?
C15 C14 K4 130.8(4) . . ?
C13 C14 K4 72.1(3) . . ?
K1 C14 K4 132.73(18) . . ?
C16 C15 C14 122.2(5) . . ?
C16 C15 K1 123.8(4) . . ?
C14 C15 K1 67.8(3) . . ?
C15 C16 C17 117.8(5) . . ?
C18 C17 C16 120.9(5) . . ?
C17 C18 C13 122.5(5) . . ?
N4 C19 C20 125.2(5) . . ?
N4 C19 C24 118.5(4) . . ?
C20 C19 C24 116.3(5) . . ?
N4 C19 K5 114.7(3) . . ?
C20 C19 K5 78.4(3) . . ?
C24 C19 K5 74.1(3) . . ?
N4 C19 K1 116.5(3) . . ?
C20 C19 K1 60.8(3) . . ?
C24 C19 K1 93.8(3) . . ?
K5 C19 K1 126.73(15) . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 K1 75.6(5) . . ?
C19 C20 K1 95.6(4) . . ?
C21 C20 K5 79.1(4) . . ?
C19 C20 K5 76.8(3) . . ?
K1 C20 K5 144.2(2) . . ?
C20 C21 C22 120.7(7) . . ?
C20 C21 K1 78.0(5) . . ?
C22 C21 K1 93.9(6) . . ?
C20 C21 K5 76.5(4) . . ?
C22 C21 K5 78.1(4) . . ?
K1 C21 K5 144.0(3) . . ?
C23 C22 C21 118.1(6) . . ?
C23 C22 K5 73.5(4) . . ?
C21 C22 K5 77.5(5) . . ?
C23 C22 K1 95.8(4) . . ?
C21 C22 K1 62.0(5) . . ?
K5 C22 K1 126.9(2) . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 K5 76.2(3) . . ?
C22 C23 K5 81.9(4) . . ?
C23 C24 C19 121.1(6) . . ?
C23 C24 K5 78.9(3) . . ?
C19 C24 K5 80.1(3) . . ?
N5 C25 C26 118.1(4) . . ?
N5 C25 C30 125.0(4) . . ?
C26 C25 C30 116.8(4) . . ?
N5 C25 K5 123.1(2) . 2_665 ?
C26 C25 K5 66.7(2) . 2_665 ?
C30 C25 K5 78.9(3) . 2_665 ?
C27 C26 C25 121.7(4) . . ?
C27 C26 K5 69.3(3) . 2_665 ?
C25 C26 K5 89.5(2) . 2_665 ?
C26 C27 C28 120.8(5) . . ?
C26 C27 K5 85.6(3) . 2_665 ?
C28 C27 K5 78.9(3) . 2_665 ?
C29 C28 C27 118.7(5) . . ?
C29 C28 K5 87.4(3) . 2_665 ?
C27 C28 K5 74.9(3) . 2_665 ?
C28 C29 C30 122.1(5) . . ?
C28 C29 K5 68.1(3) . 2_665 ?
C30 C29 K5 87.1(3) . 2_665 ?
C29 C30 C25 119.8(5) . . ?
C29 C30 K5 69.8(3) . 2_665 ?
C25 C30 K5 77.9(3) . 2_665 ?
N6 C31 C32 118.3(4) . . ?
N6 C31 C36 126.1(4) . . ?
C32 C31 C36 115.5(4) . . ?
N6 C31 K3 58.0(2) . . ?
C32 C31 K3 75.4(3) . . ?
C36 C31 K3 139.3(3) . . ?
N6 C31 K5 72.1(2) . . ?
C32 C31 K5 131.1(3) . . ?
C36 C31 K5 74.4(3) . . ?
K3 C31 K5 129.91(14) . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 K3 134.2(4) . . ?
C31 C32 K3 79.9(3) . . ?
C32 C33 C34 121.4(6) . . ?
C33 C34 C35 118.4(5) . . ?
C36 C35 C34 121.8(5) . . ?
C35 C36 C31 121.2(5) . . ?
C35 C36 K5 129.0(4) . . ?
C31 C36 K5 81.9(3) . . ?
N7 C37 C42 125.3(4) . . ?
N7 C37 C38 118.3(4) . . ?
C42 C37 C38 116.3(4) . . ?
C39 C38 C37 121.7(5) . . ?
C40 C39 C38 120.8(5) . . ?
C41 C40 C39 118.4(4) . . ?
C40 C41 C42 121.8(5) . . ?
C41 C42 C37 121.0(5) . . ?
N8 C43 C44 118.9(4) . . ?
N8 C43 C48 124.8(5) . . ?
C44 C43 C48 116.3(4) . . ?
N8 C43 K3 74.2(3) . . ?
C44 C43 K3 114.0(3) . . ?
C48 C43 K3 83.8(3) . . ?
N8 C43 K2 56.8(2) . . ?
C44 C43 K2 76.6(3) . . ?
C48 C43 K2 141.4(3) . . ?
K3 C43 K2 126.06(14) . . ?
C45 C44 C43 122.1(5) . . ?
C45 C44 K2 137.4(4) . . ?
C43 C44 K2 79.0(3) . . ?
C44 C45 C46 120.8(6) . . ?
C47 C46 C45 119.2(6) . . ?
C46 C47 C48 122.3(6) . . ?
C47 C48 C43 119.3(6) . . ?
C47 C48 K3 121.4(4) . . ?
C43 C48 K3 69.8(3) . . ?
C49 N9 C53 118.4(9) . . ?
C49 N9 K1 102.2(6) . . ?
C53 N9 K1 137.7(6) . . ?
N9 C49 C50 124.0(9) . . ?
N9 C49 K1 55.0(5) . . ?
C50 C49 K1 167.8(8) . . ?
C51 C50 C49 120.6(10) . . ?
C50 C51 C52 116.9(10) . . ?
C53 C52 C51 122.6(10) . . ?
C52 C53 N9 116.3(11) . . ?
C54 N10 C58 118.9(9) . . ?
C54 N10 K1 96.3(8) . . ?
C58 N10 K1 127.0(7) . . ?
C55 C54 N10 126.3(10) . . ?
C55 C54 K1 141.7(8) . . ?
N10 C54 K1 61.1(7) . . ?
C54 C55 C56 121.6(10) . . ?
C54 C55 K1 118.9(9) . 2_776 ?
C56 C55 K1 117.5(7) . 2_776 ?
C55 C56 C57 121.3(9) . . ?
C56 C57 C58 114.8(8) . . ?
N10 C58 C57 117.0(9) . . ?
C59 N11 C63 120.0 . . ?
C59 N11 K1 118.8(6) . . ?
C63 N11 K1 119.6(6) . . ?
N11 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 N11 120.0 . . ?
C59' N11' C63' 120.0 . . ?
C59' N11' K1 110.0(6) . . ?
C63' N11' K1 119.6(6) . . ?
N11' C59' C60' 120.0 . . ?
C61' C60' C59' 120.0 . . ?
C60' C61' C62' 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C62' C63' N11' 120.0 . . ?
C68 N12 C64 116.2(10) . . ?
C68 N12 K2 112.2(6) . . ?
C64 N12 K2 124.9(7) . . ?
N12 C64 C65 123.8(12) . . ?
C66 C65 C64 118.5(13) . . ?
C65 C66 C67 119.9(13) . . ?
C66 C67 C68 117.1(13) . . ?
N12 C68 C67 124.4(11) . . ?
C73 N13 C69 110.0(8) . . ?
C73 N13 K2 120.1(4) . . ?
C69 N13 K2 118.5(5) . . ?
N13 C69 C70 120.5(9) . . ?
C71 C70 C69 120.2(9) . . ?
C72 C71 C70 120.5(12) . . ?
C71 C72 C73 119.1(11) . . ?
N13 C73 C72 129.7(8) . . ?
C74 N14 C78 117.9(7) . . ?
C74 N14 K3 122.9(5) . . ?
C78 N14 K3 119.2(5) . . ?
N14 C74 C75 124.7(9) . . ?
C74 C75 C76 119.6(12) . . ?
C75 C76 C77 119.4(10) . . ?
C76 C77 C78 117.1(10) . . ?
N14 C78 C77 121.2(9) . . ?
C83 N15 C79 117.7(8) . . ?
C83 N15 K3 109.8(6) . . ?
C79 N15 K3 124.9(6) . . ?
N15 C79 C80 123.9(9) . . ?
C79 C80 C81 115.3(10) . . ?
C82 C81 C80 121.1(11) . . ?
C83 C82 C81 116.6(11) . . ?
N15 C83 C82 125.3(10) . . ?
N15 C83 K3 49.3(5) . . ?
C82 C83 K3 159.0(8) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.264
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.105

#===END
_exptl_crystal_colour            Brown
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pyridine hexanes'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
