# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Ce(OTf)K-UP4272
_database_code_depnum_ccdc_archive 'CCDC 1057834'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H87 Ce F3 K N6 O6 S'
_chemical_formula_weight         1268.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c     '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   20.835(3)
_cell_length_b                   14.682(2)
_cell_length_c                   23.143(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.188(6)
_cell_angle_gamma                90.00
_cell_volume                     6406.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_description       plate

_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2652
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.5879
_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            156725
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.61
_reflns_number_total             14667
_reflns_number_gt                11862
_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)+(0.0376P)²+26.6785P] 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         14667
_refine_ls_number_parameters     725
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.016
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.284242(13) 0.348941(17) 0.156457(12) 0.03684(8) Uani 1 1 d . . .
K1 K 0.28070(5) 0.22879(7) 0.29244(5) 0.0406(2) Uani 1 1 d . . .
S1 S 0.29516(18) 0.46359(12) 0.00530(11) 0.1152(10) Uani 1 1 d . . .
F1 F 0.3236(3) 0.6304(3) 0.0394(2) 0.1109(16) Uani 1 1 d . . .
F2 F 0.2120(3) 0.5922(5) -0.0089(3) 0.161(3) Uani 1 1 d . . .
F3 F 0.2805(4) 0.6066(4) -0.0603(2) 0.162(3) Uani 1 1 d . . .
O1 O 0.37040(16) 0.3285(2) 0.25877(15) 0.0424(7) Uani 1 1 d . . .
O2 O 0.21045(15) 0.3691(2) 0.20559(13) 0.0379(7) Uani 1 1 d . . .
O3 O 0.26356(15) 0.1980(2) 0.16583(14) 0.0380(7) Uani 1 1 d . . .
O4 O 0.2893(2) 0.4394(2) 0.06313(17) 0.0546(9) Uani 1 1 d . . .
O5 O 0.2587(5) 0.4141(4) -0.0467(3) 0.159(4) Uani 1 1 d . . .
O6 O 0.3797(4) 0.4732(6) 0.0212(4) 0.150(3) Uani 1 1 d . . .
N1 N 0.3379(2) 0.5157(3) 0.20522(19) 0.0439(9) Uani 1 1 d . . .
N2 N 0.4232(2) 0.1705(3) 0.3718(2) 0.0573(11) Uani 1 1 d . . .
N3 N 0.1479(2) 0.3454(3) 0.06433(17) 0.0425(9) Uani 1 1 d . . .
N4 N 0.2201(2) 0.3536(3) 0.34861(17) 0.0453(9) Uani 1 1 d . . .
N5 N 0.3762(2) 0.2491(3) 0.1279(2) 0.0479(10) Uani 1 1 d . . .
N6 N 0.1864(2) 0.0822(3) 0.2405(2) 0.0491(10) Uani 1 1 d . . .
C1 C 0.4167(2) 0.3706(3) 0.3109(2) 0.0427(11) Uani 1 1 d . . .
C2 C 0.4123(3) 0.4652(3) 0.3190(2) 0.0440(11) Uani 1 1 d . . .
C3 C 0.4632(3) 0.5070(4) 0.3733(2) 0.0543(13) Uani 1 1 d . . .
H3 H 0.4600 0.5695 0.3779 0.072 Uiso 1 1 calc R . .
C4 C 0.5175(3) 0.4607(4) 0.4201(2) 0.0587(15) Uani 1 1 d . . .
C5 C 0.5203(3) 0.3676(4) 0.4121(2) 0.0552(14) Uani 1 1 d . . .
H5 H 0.5567 0.3347 0.4434 0.073 Uiso 1 1 calc R . .
C6 C 0.4709(2) 0.3207(4) 0.3595(2) 0.0465(11) Uani 1 1 d . . .
C7 C 0.3505(3) 0.5179(3) 0.2733(2) 0.0476(11) Uani 1 1 d . . .
H7a H 0.3082 0.4954 0.2762 0.063 Uiso 1 1 calc R . .
H7b H 0.3566 0.5810 0.2871 0.063 Uiso 1 1 calc R . .
C8 C 0.2776(3) 0.5758(4) 0.1693(3) 0.0578(13) Uani 1 1 d . . .
H8a H 0.2870 0.6356 0.1878 0.087 Uiso 1 1 calc R . .
H8b H 0.2355 0.5519 0.1710 0.087 Uiso 1 1 calc R . .
H8c H 0.2708 0.5792 0.1257 0.087 Uiso 1 1 calc R . .
C9 C 0.4012(3) 0.5488(4) 0.1987(3) 0.0538(13) Uani 1 1 d . . .
H9a H 0.3920 0.5498 0.1544 0.081 Uiso 1 1 calc R . .
H9b H 0.4405 0.5090 0.2215 0.081 Uiso 1 1 calc R . .
H9c H 0.4125 0.6092 0.2160 0.081 Uiso 1 1 calc R . .
C10 C 0.5730(4) 0.5089(5) 0.4774(3) 0.081(2) Uani 1 1 d . . .
H10a H 0.6154 0.5167 0.4713 0.122 Uiso 1 1 calc R . .
H10b H 0.5834 0.4730 0.5151 0.122 Uiso 1 1 calc R . .
H10c H 0.5553 0.5674 0.4823 0.122 Uiso 1 1 calc R . .
C11 C 0.4752(3) 0.2190(4) 0.3559(3) 0.0536(12) Uani 1 1 d . . .
H11a H 0.4679 0.2023 0.3129 0.071 Uiso 1 1 calc R . .
H11b H 0.5225 0.1995 0.3849 0.071 Uiso 1 1 calc R . .
C12 C 0.4397(4) 0.1823(5) 0.4393(3) 0.081(2) Uani 1 1 d . . .
H12a H 0.4061 0.1491 0.4493 0.122 Uiso 1 1 calc R . .
H12b H 0.4373 0.2458 0.4481 0.122 Uiso 1 1 calc R . .
H12c H 0.4866 0.1599 0.4648 0.122 Uiso 1 1 calc R . .
C13 C 0.4240(4) 0.0736(4) 0.3582(4) 0.085(2) Uani 1 1 d . . .
H13a H 0.4085 0.0650 0.3131 0.127 Uiso 1 1 calc R . .
H13b H 0.3926 0.0416 0.3718 0.127 Uiso 1 1 calc R . .
H13c H 0.4712 0.0503 0.3806 0.127 Uiso 1 1 calc R . .
C14 C 0.1430(2) 0.3729(3) 0.1966(2) 0.0361(9) Uani 1 1 d . . .
C15 C 0.0883(2) 0.3438(3) 0.1396(2) 0.0373(9) Uani 1 1 d . . .
C16 C 0.0182(2) 0.3509(4) 0.1311(2) 0.0515(12) Uani 1 1 d . . .
H16 H -0.0178 0.3309 0.0929 0.069 Uiso 1 1 calc R . .
C17 C 0.0004(3) 0.3866(4) 0.1776(3) 0.0592(14) Uani 1 1 d . . .
C18 C 0.0550(3) 0.4123(4) 0.2346(2) 0.0514(12) Uani 1 1 d . . .
H18 H 0.0440 0.4350 0.2668 0.068 Uiso 1 1 calc R . .
C19 C 0.1258(2) 0.4057(3) 0.2460(2) 0.0383(9) Uani 1 1 d . . .
C20 C 0.1042(2) 0.2948(3) 0.0897(2) 0.0442(10) Uani 1 1 d . . .
H20a H 0.1283 0.2382 0.1080 0.059 Uiso 1 1 calc R . .
H20b H 0.0596 0.2792 0.0543 0.059 Uiso 1 1 calc R . .
C21 C 0.1525(3) 0.2892(5) 0.0135(3) 0.0658(16) Uani 1 1 d . . .
H21a H 0.1056 0.2767 -0.0186 0.099 Uiso 1 1 calc R . .
H21b H 0.1760 0.2329 0.0313 0.099 Uiso 1 1 calc R . .
H21c H 0.1788 0.3214 -0.0055 0.099 Uiso 1 1 calc R . .
C22 C 0.1146(3) 0.4328(4) 0.0375(3) 0.0662(15) Uani 1 1 d . . .
H22a H 0.1432 0.4647 0.0208 0.099 Uiso 1 1 calc R . .
H22b H 0.1104 0.4688 0.0704 0.099 Uiso 1 1 calc R . .
H22c H 0.0683 0.4222 0.0038 0.099 Uiso 1 1 calc R . .
C23 C -0.0773(3) 0.3962(7) 0.1659(4) 0.099(3) Uani 1 1 d . . .
H23a H -0.1041 0.4216 0.1243 0.148 Uiso 1 1 calc R . .
H23b H -0.0805 0.4356 0.1977 0.148 Uiso 1 1 calc R . .
H23c H -0.0960 0.3373 0.1685 0.148 Uiso 1 1 calc R . .
C24 C 0.1836(3) 0.4325(3) 0.3090(2) 0.0443(11) Uani 1 1 d . . .
H24a H 0.2180 0.4696 0.3017 0.059 Uiso 1 1 calc R . .
H24b H 0.1636 0.4694 0.3321 0.059 Uiso 1 1 calc R . .
C25 C 0.1744(3) 0.3057(4) 0.3717(3) 0.0640(15) Uani 1 1 d . . .
H25a H 0.1623 0.3456 0.3984 0.096 Uiso 1 1 calc R . .
H25b H 0.1989 0.2533 0.3959 0.096 Uiso 1 1 calc R . .
H25c H 0.1319 0.2865 0.3361 0.096 Uiso 1 1 calc R . .
C26 C 0.2845(3) 0.3856(5) 0.4030(2) 0.0712(17) Uani 1 1 d . . .
H26a H 0.2715 0.4262 0.4287 0.107 Uiso 1 1 calc R . .
H26b H 0.3144 0.4171 0.3874 0.107 Uiso 1 1 calc R . .
H26c H 0.3097 0.3344 0.4283 0.107 Uiso 1 1 calc R . .
C27 C 0.2883(2) 0.1140(3) 0.1688(2) 0.0380(9) Uani 1 1 d U . .
C28 C 0.3546(3) 0.0966(3) 0.1685(2) 0.0462(10) Uani 1 1 d U . .
C29 C 0.3776(4) 0.0076(4) 0.1707(3) 0.0739(17) Uani 1 1 d U . .
H29 H 0.4217 -0.0028 0.1709 0.098 Uiso 1 1 calc R . .
C30 C 0.3380(5) -0.0658(4) 0.1728(4) 0.095(2) Uani 1 1 d U . .
C31 C 0.2734(4) -0.0487(4) 0.1743(3) 0.0799(18) Uani 1 1 d U . .
H31 H 0.2461 -0.0977 0.1763 0.106 Uiso 1 1 calc R . .
C32 C 0.2480(3) 0.0390(3) 0.1731(2) 0.0493(11) Uani 1 1 d U . .
C33 C 0.4042(3) 0.1726(4) 0.1725(3) 0.0528(12) Uani 1 1 d . . .
H33a H 0.4231 0.1969 0.2156 0.070 Uiso 1 1 calc R . .
H33b H 0.4438 0.1467 0.1665 0.070 Uiso 1 1 calc R . .
C34 C 0.4348(3) 0.3133(5) 0.1401(4) 0.087(2) Uani 1 1 d . . .
H34a H 0.4725 0.2827 0.1346 0.131 Uiso 1 1 calc R . .
H34b H 0.4520 0.3359 0.1830 0.131 Uiso 1 1 calc R . .
H34c H 0.4181 0.3633 0.1107 0.131 Uiso 1 1 calc R . .
C35 C 0.3487(4) 0.2172(4) 0.0620(3) 0.0652(16) Uani 1 1 d . . .
H35a H 0.3331 0.2684 0.0336 0.098 Uiso 1 1 calc R . .
H35b H 0.3094 0.1768 0.0535 0.098 Uiso 1 1 calc R . .
H35c H 0.3854 0.1854 0.0556 0.098 Uiso 1 1 calc R . .
C36 C 0.3660(7) -0.1621(5) 0.1762(6) 0.167(5) Uani 1 1 d U . .
H36a H 0.4114 -0.1602 0.1750 0.250 Uiso 1 1 calc R . .
H36b H 0.3335 -0.1967 0.1406 0.250 Uiso 1 1 calc R . .
H36c H 0.3707 -0.1902 0.2153 0.250 Uiso 1 1 calc R . .
C37 C 0.1783(3) 0.0541(4) 0.1769(2) 0.0528(12) Uani 1 1 d . . .
H37a H 0.1517 0.1004 0.1461 0.070 Uiso 1 1 calc R . .
H37b H 0.1510 -0.0019 0.1651 0.070 Uiso 1 1 calc R . .
C38 C 0.2154(3) 0.0078(4) 0.2866(3) 0.0606(14) Uani 1 1 d . . .
H38a H 0.1840 -0.0436 0.2728 0.091 Uiso 1 1 calc R . .
H38b H 0.2200 0.0276 0.3277 0.091 Uiso 1 1 calc R . .
H38c H 0.2611 -0.0092 0.2894 0.091 Uiso 1 1 calc R . .
C39 C 0.1181(3) 0.1097(5) 0.2380(4) 0.0769(19) Uani 1 1 d . . .
H39a H 0.1014 0.1627 0.2115 0.115 Uiso 1 1 calc R . .
H39b H 0.1234 0.1236 0.2803 0.115 Uiso 1 1 calc R . .
H39c H 0.0846 0.0610 0.2205 0.115 Uiso 1 1 calc R . .
C40 C 0.2791(7) 0.5799(6) -0.0059(4) 0.119(4) Uani 1 1 d . . .
C41 C 0.2656(4) 0.7839(6) -0.1808(4) 0.078(3) Uani 0.55 1 d PGU A 1
C42 C 0.3077(5) 0.8225(7) -0.1216(4) 0.094(4) Uani 0.55 1 d PGU A 1
H42 H 0.2898 0.8693 -0.1056 0.126 Uiso 0.55 1 calc PR A 1
C43 C 0.3767(5) 0.7911(9) -0.0864(4) 0.110(5) Uani 0.55 1 d PGU A 1
H43 H 0.4048 0.8169 -0.0470 0.146 Uiso 0.55 1 calc PR A 1
C44 C 0.4036(5) 0.7210(9) -0.1105(5) 0.117(5) Uani 0.55 1 d PGU A 1
H44 H 0.4496 0.7000 -0.0871 0.156 Uiso 0.55 1 calc PR A 1
C45 C 0.3614(6) 0.6823(7) -0.1697(6) 0.114(4) Uani 0.55 1 d PGU A 1
H45 H 0.3793 0.6356 -0.1857 0.151 Uiso 0.55 1 calc PR A 1
C46 C 0.2924(6) 0.7138(7) -0.2048(4) 0.095(2) Uani 0.55 1 d PGU A 1
H46 H 0.2643 0.6880 -0.2443 0.127 Uiso 0.55 1 calc PR A 1
C47 C 0.1894(5) 0.8186(10) -0.2196(6) 0.126(6) Uani 0.55 1 d PGU A 1
H47a H 0.1678 0.7851 -0.2589 0.189 Uiso 0.55 1 calc PR A 1
H47b H 0.1906 0.8821 -0.2289 0.189 Uiso 0.55 1 calc PR A 1
H47c H 0.1623 0.8102 -0.1953 0.189 Uiso 0.55 1 calc PR A 1
C41' C 0.3441(6) 0.7282(7) -0.1349(5) 0.096(4) Uani 0.45 1 d PGU B 2
C42' C 0.3292(8) 0.8021(9) -0.1048(5) 0.114(7) Uani 0.45 1 d PGU B 2
H42' H 0.3604 0.8177 -0.0634 0.152 Uiso 0.45 1 calc PR B 2
C43' C 0.2674(9) 0.8527(9) -0.1368(7) 0.126(7) Uani 0.45 1 d PGU B 2
H43' H 0.2574 0.9020 -0.1167 0.167 Uiso 0.45 1 calc PR B 2
C44' C 0.2205(8) 0.8293(10) -0.1990(7) 0.113(6) Uani 0.45 1 d PGU B 2
H44' H 0.1793 0.8630 -0.2204 0.150 Uiso 0.45 1 calc PR B 2
C45' C 0.2354(7) 0.7554(10) -0.2291(5) 0.112(5) Uani 0.45 1 d PGU B 2
H45' H 0.2042 0.7398 -0.2706 0.149 Uiso 0.45 1 calc PR B 2
C46' C 0.2972(8) 0.7048(9) -0.1971(5) 0.095(2) Uani 0.45 1 d PGU B 2
H46' H 0.3072 0.6556 -0.2172 0.127 Uiso 0.45 1 calc PR B 2
C47' C 0.4123(7) 0.6724(12) -0.0996(8) 0.134(8) Uani 0.45 1 d PGU B 2
H47a' H 0.4145 0.6243 -0.1268 0.200 Uiso 0.45 1 calc PR B 2
H47b' H 0.4121 0.6467 -0.0615 0.200 Uiso 0.45 1 calc PR B 2
H47c' H 0.4529 0.7114 -0.0884 0.200 Uiso 0.45 1 calc PR B 2
C48 C -0.0375(2) 0.2990(3) -0.1443(2) 0.107(2) Uani 1 1 d GU . .
C49 C -0.0676(3) 0.3590(3) -0.1161(3) 0.090(2) Uani 1 1 d GU . .
H49 H -0.0679 0.4213 -0.1237 0.120 Uiso 1 1 calc R . .
C50 C -0.0974(3) 0.3257(4) -0.0765(3) 0.121(3) Uani 1 1 d GU . .
H50 H -0.1175 0.3657 -0.0577 0.161 Uiso 1 1 calc R . .
C51 C -0.0970(3) 0.2324(5) -0.0651(3) 0.115(3) Uani 1 1 d GU . .
H51 H -0.1168 0.2101 -0.0387 0.154 Uiso 1 1 calc R . .
C52 C -0.0668(3) 0.1723(3) -0.0933(3) 0.121(3) Uani 1 1 d GU . .
H52 H -0.0665 0.1101 -0.0857 0.161 Uiso 1 1 calc R . .
C53 C -0.0371(3) 0.2057(3) -0.1329(3) 0.106(2) Uani 1 1 d GU . .
H53 H -0.0170 0.1656 -0.1517 0.142 Uiso 1 1 calc R . .
C54 C -0.0046(4) 0.3358(5) -0.1880(3) 0.147(4) Uani 1 1 d GU . .
H54a H -0.0092 0.4009 -0.1908 0.221 Uiso 1 1 calc R . .
H54b H -0.0288 0.3098 -0.2298 0.221 Uiso 1 1 calc R . .
H54c H 0.0447 0.3196 -0.1706 0.221 Uiso 1 1 calc R . .
C55 C 0.1953(3) -0.0974(5) -0.0186(3) 0.150(4) Uani 1 1 d GU . .
C56 C 0.1486(4) -0.1471(5) -0.0710(3) 0.148(4) Uani 1 1 d GU . .
H56 H 0.1646 -0.1980 -0.0849 0.196 Uiso 1 1 calc R . .
C57 C 0.0777(4) -0.1205(5) -0.1025(3) 0.144(4) Uani 1 1 d GU . .
H57 H 0.0465 -0.1537 -0.1374 0.192 Uiso 1 1 calc R . .
C58 C 0.0537(3) -0.0442(6) -0.0816(3) 0.153(4) Uani 1 1 d GU . .
H58 H 0.0064 -0.0265 -0.1026 0.203 Uiso 1 1 calc R . .
C59 C 0.1004(4) 0.0055(5) -0.0293(3) 0.155(4) Uani 1 1 d GU . .
H59 H 0.0844 0.0564 -0.0154 0.206 Uiso 1 1 calc R . .
C60 C 0.1713(4) -0.0211(5) 0.0022(2) 0.147(4) Uani 1 1 d GU . .
H60 H 0.2024 0.0121 0.0372 0.196 Uiso 1 1 calc R . .
C61 C 0.2735(4) -0.1268(9) 0.0162(5) 0.326(12) Uani 1 1 d GU . .
H61a H 0.2983 -0.0856 0.0508 0.489 Uiso 1 1 calc R . .
H61b H 0.2950 -0.1256 -0.0132 0.489 Uiso 1 1 calc R . .
H61c H 0.2760 -0.1874 0.0326 0.489 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 O3 2.285(3) . ?
Ce1 O2 2.288(3) . ?
Ce1 O1 2.302(3) . ?
Ce1 O4 2.576(3) . ?
Ce1 N5 2.707(4) . ?
Ce1 N1 2.728(4) . ?
Ce1 N3 2.731(4) . ?
K1 O1 2.736(3) . ?
K1 N6 2.815(4) . ?
K1 O2 2.815(3) . ?
K1 O3 2.833(3) . ?
K1 N4 2.835(4) . ?
K1 N2 2.876(5) . ?
S1 O5 1.333(6) . ?
S1 O4 1.439(3) . ?
S1 O6 1.644(8) . ?
S1 C40 1.738(10) . ?
F1 C40 1.297(9) . ?
F2 C40 1.381(13) . ?
F3 C40 1.329(8) . ?
O1 C1 1.333(5) . ?
O2 C14 1.331(5) . ?
O3 C27 1.327(5) . ?
N1 C8 1.470(7) . ?
N1 C9 1.472(6) . ?
N1 C7 1.483(6) . ?
N2 C12 1.460(8) . ?
N2 C13 1.459(8) . ?
N2 C11 1.470(7) . ?
N3 C22 1.465(7) . ?
N3 C21 1.473(6) . ?
N3 C20 1.477(6) . ?
N4 C25 1.457(6) . ?
N4 C26 1.473(6) . ?
N4 C24 1.472(6) . ?
N5 C35 1.460(7) . ?
N5 C33 1.468(7) . ?
N5 C34 1.472(7) . ?
N6 C39 1.456(7) . ?
N6 C38 1.465(7) . ?
N6 C37 1.468(6) . ?
C1 C2 1.409(7) . ?
C1 C6 1.414(7) . ?
C2 C3 1.394(7) . ?
C2 C7 1.489(7) . ?
C3 C4 1.368(8) . ?
C4 C5 1.385(8) . ?
C4 C10 1.514(7) . ?
C5 C6 1.396(7) . ?
C6 C11 1.499(8) . ?
C14 C15 1.395(6) . ?
C14 C19 1.419(5) . ?
C15 C16 1.391(6) . ?
C15 C20 1.512(6) . ?
C16 C17 1.383(7) . ?
C17 C18 1.379(7) . ?
C17 C23 1.531(7) . ?
C18 C19 1.386(6) . ?
C19 C24 1.497(6) . ?
C27 C28 1.407(6) . ?
C27 C32 1.414(6) . ?
C28 C29 1.386(7) . ?
C28 C33 1.497(7) . ?
C29 C30 1.371(10) . ?
C30 C31 1.384(10) . ?
C30 C36 1.518(9) . ?
C31 C32 1.389(8) . ?
C32 C37 1.507(7) . ?
C41 C42 1.3946 . ?
C41 C46 1.3950 . ?
C41 C47 1.5403 . ?
C42 C43 1.3951 . ?
C43 C44 1.3953 . ?
C44 C45 1.3949 . ?
C45 C46 1.3950 . ?
C41' C42' 1.3947 . ?
C41' C46' 1.3952 . ?
C41' C47' 1.5401 . ?
C42' C43' 1.3950 . ?
C43' C44' 1.3950 . ?
C44' C45' 1.3949 . ?
C45' C46' 1.3950 . ?
C48 C53 1.3950 . ?
C48 C49 1.3951 . ?
C48 C54 1.5401 . ?
C49 C50 1.3947 . ?
C50 C51 1.3950 . ?
C51 C52 1.3950 . ?
C52 C53 1.3949 . ?
C55 C56 1.3949 . ?
C55 C60 1.3950 . ?
C55 C61 1.5401 . ?
C56 C57 1.3951 . ?
C57 C58 1.3952 . ?
C58 C59 1.3951 . ?
C59 C60 1.3951 . ?

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 Ce1 O2 83.39(11) . . ?
O3 Ce1 O1 82.66(11) . . ?
O2 Ce1 O1 84.28(11) . . ?
O3 Ce1 O4 131.03(11) . . ?
O2 Ce1 O4 128.74(11) . . ?
O1 Ce1 O4 129.60(12) . . ?
O3 Ce1 N5 71.31(11) . . ?
O2 Ce1 N5 152.41(12) . . ?
O1 Ce1 N5 81.80(12) . . ?
O4 Ce1 N5 77.85(12) . . ?
O3 Ce1 N1 153.06(11) . . ?
O2 Ce1 N1 85.52(11) . . ?
O1 Ce1 N1 71.84(12) . . ?
O4 Ce1 N1 74.22(11) . . ?
N5 Ce1 N1 112.26(12) . . ?
O3 Ce1 N3 83.12(11) . . ?
O2 Ce1 N3 72.24(10) . . ?
O1 Ce1 N3 153.75(11) . . ?
O4 Ce1 N3 75.83(12) . . ?
N5 Ce1 N3 114.06(12) . . ?
N1 Ce1 N3 116.56(12) . . ?
O1 K1 N6 136.45(11) . . ?
O1 K1 O2 67.38(9) . . ?
N6 K1 O2 101.44(12) . . ?
O1 K1 O3 65.89(9) . . ?
N6 K1 O3 71.25(11) . . ?
O2 K1 O3 65.17(9) . . ?
O1 K1 N4 106.02(11) . . ?
N6 K1 N4 108.90(12) . . ?
O2 K1 N4 69.92(10) . . ?
O3 K1 N4 133.84(11) . . ?
O1 K1 N2 72.34(12) . . ?
N6 K1 N2 112.84(13) . . ?
O2 K1 N2 139.04(11) . . ?
O3 K1 N2 104.74(12) . . ?
N4 K1 N2 116.06(13) . . ?
O5 S1 O4 117.6(3) . . ?
O5 S1 O6 113.2(5) . . ?
O4 S1 O6 108.6(3) . . ?
O5 S1 C40 113.7(5) . . ?
O4 S1 C40 107.1(3) . . ?
O6 S1 C40 94.0(5) . . ?
C1 O1 Ce1 144.9(3) . . ?
C1 O1 K1 108.0(2) . . ?
Ce1 O1 K1 91.98(10) . . ?
C14 O2 Ce1 144.7(3) . . ?
C14 O2 K1 109.6(2) . . ?
Ce1 O2 K1 90.27(10) . . ?
C27 O3 Ce1 145.2(3) . . ?
C27 O3 K1 102.6(2) . . ?
Ce1 O3 K1 89.86(10) . . ?
S1 O4 Ce1 163.1(2) . . ?
C8 N1 C9 109.4(4) . . ?
C8 N1 C7 108.0(4) . . ?
C9 N1 C7 109.9(4) . . ?
C8 N1 Ce1 101.7(3) . . ?
C9 N1 Ce1 118.8(3) . . ?
C7 N1 Ce1 108.4(3) . . ?
C12 N2 C13 109.1(5) . . ?
C12 N2 C11 110.3(4) . . ?
C13 N2 C11 109.9(5) . . ?
C12 N2 K1 111.0(4) . . ?
C13 N2 K1 104.8(4) . . ?
C11 N2 K1 111.5(3) . . ?
C22 N3 C21 109.4(4) . . ?
C22 N3 C20 110.3(4) . . ?
C21 N3 C20 107.3(4) . . ?
C22 N3 Ce1 117.5(3) . . ?
C21 N3 Ce1 103.6(3) . . ?
C20 N3 Ce1 108.1(3) . . ?
C25 N4 C26 109.9(4) . . ?
C25 N4 C24 111.3(4) . . ?
C26 N4 C24 108.8(4) . . ?
C25 N4 K1 110.2(3) . . ?
C26 N4 K1 100.2(3) . . ?
C24 N4 K1 115.8(2) . . ?
C35 N5 C33 110.6(4) . . ?
C35 N5 C34 109.3(5) . . ?
C33 N5 C34 107.8(5) . . ?
C35 N5 Ce1 115.1(3) . . ?
C33 N5 Ce1 110.8(3) . . ?
C34 N5 Ce1 102.8(3) . . ?
C39 N6 C38 109.2(4) . . ?
C39 N6 C37 110.2(5) . . ?
C38 N6 C37 110.9(4) . . ?
C39 N6 K1 107.3(3) . . ?
C38 N6 K1 105.2(3) . . ?
C37 N6 K1 113.9(3) . . ?
O1 C1 C2 120.9(5) . . ?
O1 C1 C6 120.4(4) . . ?
C2 C1 C6 118.7(4) . . ?
O1 C1 K1 50.1(2) . . ?
C2 C1 K1 121.6(3) . . ?
C6 C1 K1 97.1(3) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 C7 120.4(5) . . ?
C1 C2 C7 120.3(4) . . ?
C4 C3 C2 123.4(5) . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C10 121.9(6) . . ?
C5 C4 C10 121.2(6) . . ?
C4 C5 C6 123.1(6) . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C11 120.1(5) . . ?
C1 C6 C11 121.2(4) . . ?
N1 C7 C2 116.8(4) . . ?
N2 C11 C6 113.6(4) . . ?
O2 C14 C15 121.2(4) . . ?
O2 C14 C19 120.0(4) . . ?
C15 C14 C19 118.7(4) . . ?
O2 C14 K1 49.4(2) . . ?
C15 C14 K1 122.3(3) . . ?
C19 C14 K1 96.6(3) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 C20 119.1(4) . . ?
C14 C15 C20 120.8(4) . . ?
C17 C16 C15 122.1(5) . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 C23 121.6(5) . . ?
C16 C17 C23 120.8(5) . . ?
C17 C18 C19 122.7(4) . . ?
C18 C19 C14 119.0(4) . . ?
C18 C19 C24 121.1(4) . . ?
C14 C19 C24 119.9(4) . . ?
N3 C20 C15 115.9(4) . . ?
N4 C24 C19 112.9(4) . . ?
O3 C27 C28 121.9(4) . . ?
O3 C27 C32 119.9(4) . . ?
C28 C27 C32 118.2(4) . . ?
O3 C27 K1 54.8(2) . . ?
C28 C27 K1 119.6(3) . . ?
C32 C27 K1 95.0(3) . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 C33 118.7(5) . . ?
C27 C28 C33 121.2(4) . . ?
C30 C29 C28 122.5(6) . . ?
C29 C30 C31 117.7(6) . . ?
C29 C30 C36 120.7(7) . . ?
C31 C30 C36 121.6(7) . . ?
C30 C31 C32 122.3(6) . . ?
C31 C32 C27 119.4(5) . . ?
C31 C32 C37 120.2(5) . . ?
C27 C32 C37 120.3(4) . . ?
N5 C33 C28 117.9(4) . . ?
N6 C37 C32 113.4(4) . . ?
F1 C40 F3 107.5(7) . . ?
F1 C40 F2 109.0(9) . . ?
F3 C40 F2 110.1(9) . . ?
F1 C40 S1 114.5(8) . . ?
F3 C40 S1 110.5(8) . . ?
F2 C40 S1 105.2(6) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 120.0 . . ?
C46 C41 C47 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' C47' 120.0 . . ?
C46' C41' C47' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C44' C45' C46' 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C53 C48 C49 120.0 . . ?
C53 C48 C54 120.0 . . ?
C49 C48 C54 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C48 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 C61 120.0 . . ?
C60 C55 C61 120.0 . . ?
C55 C56 C57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C55 C60 C59 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.103

####################################################################### 
# 
# 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_Ce(ONaph)-UP4282
_database_code_depnum_ccdc_archive 'CCDC 1057835'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H86 Ce K N6 O4'
_chemical_formula_weight         1170.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
O O 0.0106 0.0060 '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                   14.4458(9)
_cell_length_b                   14.7681(9)
_cell_length_c                   15.4079(10)
_cell_angle_alpha                92.430(3)
_cell_angle_beta                 91.434(3)
_cell_angle_gamma                110.149(3)
_cell_volume                     3080.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_description       plate

_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6637
_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            126487
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0125
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.69
_reflns_number_total             14176
_reflns_number_gt                13448
_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)+(0.0200P)²+1.9757P] 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         14176
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0559
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.074
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.800722(6) 0.614535(6) 0.602635(5) 0.01542(3) Uani 1 1 d . . .
K1 K 0.77248(3) 0.49917(3) 0.80774(2) 0.02547(7) Uani 1 1 d . . .
O1 O 0.83154(8) 0.47606(8) 0.64459(7) 0.0206(2) Uani 1 1 d . . .
O2 O 0.86758(8) 0.67512(8) 0.74222(7) 0.0207(2) Uani 1 1 d . . .
O3 O 0.65935(8) 0.54564(8) 0.68325(7) 0.0215(2) Uani 1 1 d . . .
O4 O 0.82082(8) 0.68766(8) 0.47016(7) 0.0240(2) Uani 1 1 d . . .
N1 N 0.70264(9) 0.46231(9) 0.48985(8) 0.0186(2) Uani 1 1 d . . .
N2 N 0.92285(13) 0.41026(12) 0.81662(10) 0.0352(4) Uani 1 1 d . . .
N3 N 0.99982(9) 0.69238(10) 0.59771(8) 0.0204(3) Uani 1 1 d . . .
N4 N 0.79294(11) 0.64896(11) 0.93800(9) 0.0288(3) Uani 1 1 d . . .
N5 N 0.70781(10) 0.74411(9) 0.62216(9) 0.0216(3) Uani 1 1 d . . .
N6 N 0.57440(11) 0.36917(11) 0.82165(11) 0.0328(3) Uani 1 1 d . . .
C1 C 0.81001(11) 0.38198(11) 0.62894(9) 0.0187(3) Uani 1 1 d . . .
C2 C 0.73091(11) 0.32757(11) 0.57144(10) 0.0204(3) Uani 1 1 d . . .
C3 C 0.71454(12) 0.23030(11) 0.55188(11) 0.0244(3) Uani 1 1 d . . .
H3 H 0.6632 0.1961 0.5125 0.033 Uiso 1 1 calc R . .
C4 C 0.77199(13) 0.18220(11) 0.58893(11) 0.0267(3) Uani 1 1 d . . .
C5 C 0.84716(13) 0.23541(12) 0.64798(11) 0.0259(3) Uani 1 1 d . . .
H5 H 0.8857 0.2045 0.6746 0.034 Uiso 1 1 calc R . .
C6 C 0.86716(12) 0.33278(11) 0.66888(10) 0.0220(3) Uani 1 1 d . . .
C7 C 0.65949(11) 0.37161(11) 0.53462(10) 0.0214(3) Uani 1 1 d . . .
H7a H 0.6139 0.3243 0.4939 0.028 Uiso 1 1 calc R . .
H7b H 0.6213 0.3837 0.5818 0.028 Uiso 1 1 calc R . .
C8 C 0.76162(13) 0.44853(12) 0.41785(11) 0.0264(3) Uani 1 1 d . . .
H8a H 0.7205 0.3993 0.3770 0.040 Uiso 1 1 calc R . .
H8b H 0.8143 0.4293 0.4400 0.040 Uiso 1 1 calc R . .
H8c H 0.7886 0.5080 0.3893 0.040 Uiso 1 1 calc R . .
C9 C 0.62087(12) 0.49067(12) 0.45662(11) 0.0263(3) Uani 1 1 d . . .
H9a H 0.6469 0.5530 0.4328 0.039 Uiso 1 1 calc R . .
H9b H 0.5789 0.4934 0.5033 0.039 Uiso 1 1 calc R . .
H9c H 0.5834 0.4441 0.4121 0.039 Uiso 1 1 calc R . .
C10 C 0.75390(16) 0.07704(13) 0.56568(13) 0.0371(4) Uani 1 1 d . . .
H10a H 0.8157 0.0661 0.5664 0.056 Uiso 1 1 calc R . .
H10b H 0.7226 0.0602 0.5087 0.056 Uiso 1 1 calc R . .
H10c H 0.7119 0.0379 0.6072 0.056 Uiso 1 1 calc R . .
C11 C 0.95247(13) 0.38771(12) 0.72997(11) 0.0281(3) Uani 1 1 d . . .
H11a H 0.9953 0.3501 0.7364 0.037 Uiso 1 1 calc R . .
H11b H 0.9902 0.4476 0.7045 0.037 Uiso 1 1 calc R . .
C12 C 1.0079(2) 0.48148(16) 0.86362(15) 0.0554(7) Uani 1 1 d . . .
H12a H 1.0615 0.4571 0.8662 0.083 Uiso 1 1 calc R . .
H12b H 0.9903 0.4934 0.9215 0.083 Uiso 1 1 calc R . .
H12c H 1.0278 0.5406 0.8339 0.083 Uiso 1 1 calc R . .
C13 C 0.88697(19) 0.32271(17) 0.86476(14) 0.0491(5) Uani 1 1 d . . .
H13a H 0.8300 0.2772 0.8343 0.074 Uiso 1 1 calc R . .
H13b H 0.8695 0.3384 0.9217 0.074 Uiso 1 1 calc R . .
H13c H 0.9378 0.2949 0.8699 0.074 Uiso 1 1 calc R . .
C14 C 0.95063(11) 0.71050(10) 0.79058(9) 0.0190(3) Uani 1 1 d . . .
C15 C 1.04147(11) 0.71071(11) 0.75879(10) 0.0203(3) Uani 1 1 d . . .
C16 C 1.12770(12) 0.75103(12) 0.81009(11) 0.0264(3) Uani 1 1 d . . .
H16 H 1.1869 0.7512 0.7877 0.035 Uiso 1 1 calc R . .
C17 C 1.12892(13) 0.79120(13) 0.89366(11) 0.0310(4) Uani 1 1 d . . .
C18 C 1.03912(13) 0.78806(12) 0.92539(11) 0.0281(3) Uani 1 1 d . . .
H18 H 1.0378 0.8132 0.9815 0.037 Uiso 1 1 calc R . .
C19 C 0.95054(12) 0.74862(11) 0.87652(10) 0.0223(3) Uani 1 1 d . . .
C20 C 1.04491(12) 0.66100(12) 0.67243(10) 0.0223(3) Uani 1 1 d . . .
H20a H 1.1134 0.6714 0.6607 0.030 Uiso 1 1 calc R . .
H20b H 1.0118 0.5921 0.6767 0.030 Uiso 1 1 calc R . .
C21 C 1.04808(13) 0.79634(13) 0.58981(12) 0.0307(4) Uani 1 1 d . . .
H21a H 1.1177 0.8109 0.5847 0.046 Uiso 1 1 calc R . .
H21b H 1.0366 0.8305 0.6405 0.046 Uiso 1 1 calc R . .
H21c H 1.0215 0.8158 0.5391 0.046 Uiso 1 1 calc R . .
C22 C 1.01386(13) 0.64031(14) 0.51859(11) 0.0313(4) Uani 1 1 d . . .
H22a H 0.9847 0.6597 0.4693 0.047 Uiso 1 1 calc R . .
H22b H 0.9829 0.5721 0.5241 0.047 Uiso 1 1 calc R . .
H22c H 1.0831 0.6552 0.5107 0.047 Uiso 1 1 calc R . .
C23 C 1.22504(16) 0.83661(19) 0.94606(14) 0.0500(6) Uani 1 1 d . . .
H23a H 1.2640 0.8951 0.9205 0.075 Uiso 1 1 calc R . .
H23b H 1.2606 0.7924 0.9462 0.075 Uiso 1 1 calc R . .
H23c H 1.2115 0.8512 1.0047 0.075 Uiso 1 1 calc R . .
C24 C 0.85463(13) 0.74584(12) 0.91371(10) 0.0267(3) Uani 1 1 d . . .
H24a H 0.8684 0.7899 0.9648 0.036 Uiso 1 1 calc R . .
H24b H 0.8180 0.7684 0.8713 0.036 Uiso 1 1 calc R . .
C25 C 0.69616(14) 0.64943(17) 0.96204(13) 0.0420(5) Uani 1 1 d . . .
H25a H 0.6564 0.5860 0.9778 0.063 Uiso 1 1 calc R . .
H25b H 0.6647 0.6678 0.9136 0.063 Uiso 1 1 calc R . .
H25c H 0.7037 0.6948 1.0105 0.063 Uiso 1 1 calc R . .
C26 C 0.84011(15) 0.61773(16) 1.00983(13) 0.0385(4) Uani 1 1 d . . .
H26a H 0.8493 0.6622 1.0593 0.058 Uiso 1 1 calc R . .
H26b H 0.9030 0.6161 0.9928 0.058 Uiso 1 1 calc R . .
H26c H 0.7991 0.5544 1.0247 0.058 Uiso 1 1 calc R . .
C27 C 0.58617(11) 0.56312(11) 0.72189(10) 0.0197(3) Uani 1 1 d . . .
C28 C 0.58330(11) 0.65764(12) 0.73167(10) 0.0218(3) Uani 1 1 d . . .
C29 C 0.50281(13) 0.67299(13) 0.76915(11) 0.0268(3) Uani 1 1 d . . .
H29 H 0.5017 0.7356 0.7741 0.036 Uiso 1 1 calc R . .
C30 C 0.42416(13) 0.59846(14) 0.79947(11) 0.0301(4) Uani 1 1 d . . .
C31 C 0.42965(12) 0.50669(13) 0.79309(11) 0.0277(3) Uani 1 1 d . . .
H31 H 0.3787 0.4559 0.8144 0.037 Uiso 1 1 calc R . .
C32 C 0.50821(12) 0.48705(12) 0.75608(10) 0.0230(3) Uani 1 1 d . . .
C33 C 0.67074(12) 0.74392(11) 0.71086(11) 0.0236(3) Uani 1 1 d . . .
H33a H 0.6533 0.8013 0.7201 0.031 Uiso 1 1 calc R . .
H33b H 0.7244 0.7492 0.7521 0.031 Uiso 1 1 calc R . .
C34 C 0.63045(14) 0.73575(15) 0.55620(12) 0.0334(4) Uani 1 1 d . . .
H34a H 0.6072 0.7889 0.5644 0.050 Uiso 1 1 calc R . .
H34b H 0.5768 0.6761 0.5614 0.050 Uiso 1 1 calc R . .
H34c H 0.6566 0.7367 0.4994 0.050 Uiso 1 1 calc R . .
C35 C 0.78960(14) 0.83603(12) 0.61521(14) 0.0351(4) Uani 1 1 d . . .
H35a H 0.8126 0.8402 0.5571 0.053 Uiso 1 1 calc R . .
H35b H 0.8426 0.8391 0.6554 0.053 Uiso 1 1 calc R . .
H35c H 0.7670 0.8888 0.6286 0.053 Uiso 1 1 calc R . .
C36 C 0.33617(15) 0.61663(17) 0.83760(14) 0.0434(5) Uani 1 1 d . . .
H36a H 0.2765 0.5668 0.8160 0.065 Uiso 1 1 calc R . .
H36b H 0.3352 0.6783 0.8211 0.065 Uiso 1 1 calc R . .
H36c H 0.3409 0.6163 0.8998 0.065 Uiso 1 1 calc R . .
C37 C 0.51125(13) 0.38624(12) 0.75206(11) 0.0280(3) Uani 1 1 d . . .
H37a H 0.4447 0.3408 0.7559 0.037 Uiso 1 1 calc R . .
H37b H 0.5352 0.3737 0.6962 0.037 Uiso 1 1 calc R . .
C38 C 0.58788(18) 0.27652(16) 0.80300(17) 0.0506(6) Uani 1 1 d . . .
H38a H 0.6283 0.2651 0.8487 0.076 Uiso 1 1 calc R . .
H38b H 0.6195 0.2782 0.7487 0.076 Uiso 1 1 calc R . .
H38c H 0.5247 0.2256 0.7994 0.076 Uiso 1 1 calc R . .
C39 C 0.52976(18) 0.36846(17) 0.90567(14) 0.0470(5) Uani 1 1 d . . .
H39a H 0.4674 0.3166 0.9047 0.070 Uiso 1 1 calc R . .
H39b H 0.5199 0.4288 0.9171 0.070 Uiso 1 1 calc R . .
H39c H 0.5727 0.3595 0.9505 0.070 Uiso 1 1 calc R . .
C40 C 0.83479(11) 0.73344(11) 0.39711(10) 0.0194(3) Uani 1 1 d . . .
C41 C 0.89986(12) 0.82735(12) 0.39205(11) 0.0246(3) Uani 1 1 d . . .
H41 H 0.9360 0.8594 0.4419 0.033 Uiso 1 1 calc R . .
C42 C 0.91298(12) 0.87598(12) 0.31369(11) 0.0238(3) Uani 1 1 d . . .
C43 C 0.97764(14) 0.97275(13) 0.30865(12) 0.0332(4) Uani 1 1 d . . .
H43 H 1.0153 1.0050 0.3577 0.044 Uiso 1 1 calc R . .
C44 C 0.98562(16) 1.01950(13) 0.23289(13) 0.0377(4) Uani 1 1 d . . .
H44 H 1.0282 1.0831 0.2312 0.050 Uiso 1 1 calc R . .
C45 C 0.93018(17) 0.97233(14) 0.15777(13) 0.0405(5) Uani 1 1 d . . .
H45 H 0.9357 1.0047 0.1066 0.054 Uiso 1 1 calc R . .
C46 C 0.86820(16) 0.87901(14) 0.15986(12) 0.0373(4) Uani 1 1 d . . .
H46 H 0.8319 0.8480 0.1098 0.050 Uiso 1 1 calc R . .
C47 C 0.85825(13) 0.82856(12) 0.23703(10) 0.0266(3) Uani 1 1 d . . .
C48 C 0.79276(14) 0.73261(12) 0.24269(11) 0.0305(4) Uani 1 1 d . . .
H48 H 0.7563 0.6999 0.1932 0.041 Uiso 1 1 calc R . .
C49 C 0.78173(13) 0.68693(12) 0.31877(11) 0.0261(3) Uani 1 1 d . . .
H49 H 0.7384 0.6236 0.3197 0.035 Uiso 1 1 calc R . .
C50 C 0.42252(17) 0.96172(16) 0.65210(15) 0.0441(5) Uani 1 1 d . . .
C51 C 0.3318(2) 0.94795(19) 0.68784(18) 0.0593(7) Uani 1 1 d . . .
H51 H 0.2978 0.8894 0.7116 0.079 Uiso 1 1 calc R . .
C52 C 0.2914(2) 1.0205(2) 0.68853(19) 0.0648(7) Uani 1 1 d . . .
H52 H 0.2305 1.0104 0.7128 0.086 Uiso 1 1 calc R . .
C53 C 0.34001(19) 1.10653(19) 0.65403(17) 0.0542(6) Uani 1 1 d . . .
H53 H 0.3126 1.1550 0.6542 0.072 Uiso 1 1 calc R . .
C54 C 0.42901(18) 1.12072(17) 0.61936(16) 0.0490(5) Uani 1 1 d . . .
H54 H 0.4628 1.1795 0.5960 0.065 Uiso 1 1 calc R . .
C55 C 0.46987(16) 1.04948(17) 0.61831(15) 0.0440(5) Uani 1 1 d . . .
H55 H 0.5310 1.0609 0.5942 0.059 Uiso 1 1 calc R . .
C56 C 0.4690(3) 0.8854(2) 0.6492(2) 0.0809(10) Uani 1 1 d . . .
H56a H 0.4269 0.8290 0.6755 0.121 Uiso 1 1 calc R . .
H56b H 0.5319 0.9092 0.6803 0.121 Uiso 1 1 calc R . .
H56c H 0.4782 0.8691 0.5898 0.121 Uiso 1 1 calc R . .
C57 C 0.3860(2) 1.06394(18) 1.08905(17) 0.0578(6) Uani 1 1 d . . .
C58 C 0.3896(2) 0.9962(2) 1.14868(18) 0.0640(7) Uani 1 1 d . . .
H58 H 0.4482 0.9845 1.1585 0.085 Uiso 1 1 calc R . .
C59 C 0.3072(3) 0.9467(2) 1.19295(17) 0.0656(8) Uani 1 1 d . . .
H59 H 0.3104 0.9017 1.2322 0.087 Uiso 1 1 calc R . .
C60 C 0.2213(2) 0.96357(19) 1.17935(18) 0.0651(8) Uani 1 1 d . . .
H60 H 0.1659 0.9306 1.2096 0.087 Uiso 1 1 calc R . .
C61 C 0.2169(2) 1.0290(2) 1.1212(2) 0.0673(7) Uani 1 1 d . . .
H61 H 0.1582 1.0403 1.1116 0.089 Uiso 1 1 calc R . .
C62 C 0.2979(2) 1.07797(19) 1.07685(18) 0.0631(7) Uani 1 1 d . . .
H62 H 0.2932 1.1221 1.0372 0.084 Uiso 1 1 calc R . .
C63 C 0.4750(3) 1.1188(3) 1.0408(3) 0.1030(14) Uani 1 1 d . . .
H63a H 0.5295 1.0995 1.0581 0.155 Uiso 1 1 calc R . .
H63b H 0.4914 1.1868 1.0540 0.155 Uiso 1 1 calc R . .
H63c H 0.4611 1.1052 0.9795 0.155 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 O4 2.3275(11) . ?
Ce1 O2 2.3445(10) . ?
Ce1 O1 2.3501(10) . ?
Ce1 O3 2.3561(11) . ?
Ce1 N5 2.7008(13) . ?
Ce1 N3 2.7093(13) . ?
Ce1 N1 2.7263(13) . ?
K1 O1 2.7200(11) . ?
K1 O2 2.7370(12) . ?
K1 O3 2.7475(12) . ?
K1 N4 2.8553(15) . ?
K1 N6 2.8635(16) . ?
K1 N2 2.9029(17) . ?
K1 C14 3.3173(15) . ?
O1 C1 1.3249(18) . ?
O2 C14 1.3258(18) . ?
O3 C27 1.3210(18) . ?
O4 C40 1.3217(18) . ?
N1 C8 1.465(2) . ?
N1 C9 1.4702(19) . ?
N1 C7 1.4777(19) . ?
N2 C13 1.459(3) . ?
N2 C12 1.463(3) . ?
N2 C11 1.472(2) . ?
N3 C21 1.463(2) . ?
N3 C22 1.469(2) . ?
N3 C20 1.4766(19) . ?
N4 C26 1.457(2) . ?
N4 C25 1.457(2) . ?
N4 C24 1.471(2) . ?
N5 C34 1.461(2) . ?
N5 C35 1.471(2) . ?
N5 C33 1.480(2) . ?
N6 C39 1.460(3) . ?
N6 C38 1.465(3) . ?
N6 C37 1.476(2) . ?
C1 C2 1.412(2) . ?
C1 C6 1.419(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.508(2) . ?
C3 C4 1.391(2) . ?
C4 C5 1.388(3) . ?
C4 C10 1.509(2) . ?
C5 C6 1.387(2) . ?
C6 C11 1.500(2) . ?
C14 C15 1.411(2) . ?
C14 C19 1.417(2) . ?
C15 C16 1.389(2) . ?
C15 C20 1.503(2) . ?
C16 C17 1.392(2) . ?
C17 C18 1.384(3) . ?
C17 C23 1.512(2) . ?
C18 C19 1.394(2) . ?
C19 C24 1.501(2) . ?
C27 C28 1.413(2) . ?
C27 C32 1.420(2) . ?
C28 C29 1.393(2) . ?
C28 C33 1.506(2) . ?
C29 C30 1.389(2) . ?
C30 C31 1.384(3) . ?
C30 C36 1.514(2) . ?
C31 C32 1.394(2) . ?
C32 C37 1.503(2) . ?
C40 C41 1.388(2) . ?
C40 C49 1.427(2) . ?
C41 C42 1.414(2) . ?
C42 C47 1.419(2) . ?
C42 C43 1.419(2) . ?
C43 C44 1.368(3) . ?
C44 C45 1.403(3) . ?
C45 C46 1.363(3) . ?
C46 C47 1.414(2) . ?
C47 C48 1.415(2) . ?
C48 C49 1.363(2) . ?
C50 C55 1.372(3) . ?
C50 C51 1.387(4) . ?
C50 C56 1.498(3) . ?
C51 C52 1.386(4) . ?
C52 C53 1.360(4) . ?
C53 C54 1.357(3) . ?
C54 C55 1.372(3) . ?
C57 C62 1.367(4) . ?
C57 C58 1.400(4) . ?
C57 C63 1.497(4) . ?
C58 C59 1.378(4) . ?
C59 C60 1.360(4) . ?
C60 C61 1.361(4) . ?
C61 C62 1.363(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
O4 Ce1 O2 130.99(4) . . ?
O4 Ce1 O1 130.44(4) . . ?
O2 Ce1 O1 83.16(4) . . ?
O4 Ce1 O3 131.36(4) . . ?
O2 Ce1 O3 80.81(4) . . ?
O1 Ce1 O3 81.21(4) . . ?
O4 Ce1 N5 76.65(4) . . ?
O2 Ce1 N5 83.48(4) . . ?
O1 Ce1 N5 151.22(4) . . ?
O3 Ce1 N5 71.56(4) . . ?
O4 Ce1 N3 78.13(4) . . ?
O2 Ce1 N3 70.51(4) . . ?
O1 Ce1 N3 84.17(4) . . ?
O3 Ce1 N3 149.11(4) . . ?
N5 Ce1 N3 114.89(4) . . ?
O4 Ce1 N1 78.31(4) . . ?
O2 Ce1 N1 150.15(4) . . ?
O1 Ce1 N1 70.46(4) . . ?
O3 Ce1 N1 81.56(4) . . ?
N5 Ce1 N1 113.25(4) . . ?
N3 Ce1 N1 118.63(4) . . ?
O1 K1 O2 69.63(3) . . ?
O1 K1 O3 68.14(3) . . ?
O2 K1 O3 67.50(3) . . ?
O1 K1 N4 139.70(4) . . ?
O2 K1 N4 70.34(4) . . ?
O3 K1 N4 100.44(4) . . ?
O1 K1 N6 108.59(4) . . ?
O2 K1 N6 138.30(4) . . ?
O3 K1 N6 73.37(4) . . ?
N4 K1 N6 104.17(5) . . ?
O1 K1 N2 70.82(4) . . ?
O2 K1 N2 103.91(4) . . ?
O3 K1 N2 138.44(4) . . ?
N4 K1 N2 115.13(4) . . ?
N6 K1 N2 114.92(5) . . ?
O1 K1 C14 79.29(4) . . ?
O2 K1 C14 22.82(3) . . ?
O3 K1 C14 90.21(4) . . ?
N4 K1 C14 61.72(4) . . ?
N6 K1 C14 156.58(4) . . ?
N2 K1 C14 88.47(4) . . ?
C1 O1 Ce1 145.49(9) . . ?
C1 O1 K1 106.45(9) . . ?
Ce1 O1 K1 90.79(3) . . ?
C14 O2 Ce1 144.37(9) . . ?
C14 O2 K1 104.00(9) . . ?
Ce1 O2 K1 90.49(4) . . ?
C27 O3 Ce1 144.14(10) . . ?
C27 O3 K1 108.22(9) . . ?
Ce1 O3 K1 89.99(4) . . ?
C40 O4 Ce1 177.06(11) . . ?
C8 N1 C9 109.99(13) . . ?
C8 N1 C7 110.65(12) . . ?
C9 N1 C7 107.74(12) . . ?
C8 N1 Ce1 113.86(9) . . ?
C9 N1 Ce1 101.87(9) . . ?
C7 N1 Ce1 112.22(9) . . ?
C13 N2 C12 110.03(16) . . ?
C13 N2 C11 110.11(16) . . ?
C12 N2 C11 109.03(18) . . ?
C13 N2 K1 109.54(14) . . ?
C12 N2 K1 105.67(13) . . ?
C11 N2 K1 112.36(10) . . ?
C21 N3 C22 109.46(13) . . ?
C21 N3 C20 109.64(13) . . ?
C22 N3 C20 108.34(13) . . ?
C21 N3 Ce1 120.36(10) . . ?
C22 N3 Ce1 98.93(9) . . ?
C20 N3 Ce1 109.19(9) . . ?
C26 N4 C25 110.11(15) . . ?
C26 N4 C24 110.58(14) . . ?
C25 N4 C24 109.94(15) . . ?
C26 N4 K1 101.41(12) . . ?
C25 N4 K1 110.28(12) . . ?
C24 N4 K1 114.23(9) . . ?
C34 N5 C35 109.61(14) . . ?
C34 N5 C33 111.21(13) . . ?
C35 N5 C33 107.42(13) . . ?
C34 N5 Ce1 115.45(10) . . ?
C35 N5 Ce1 101.73(10) . . ?
C33 N5 Ce1 110.74(9) . . ?
C39 N6 C38 109.75(17) . . ?
C39 N6 C37 110.43(15) . . ?
C38 N6 C37 109.50(17) . . ?
C39 N6 K1 117.16(13) . . ?
C38 N6 K1 100.38(12) . . ?
C37 N6 K1 109.07(10) . . ?
O1 C1 C2 121.54(13) . . ?
O1 C1 C6 120.71(14) . . ?
C2 C1 C6 117.75(14) . . ?
C3 C2 C1 120.02(14) . . ?
C3 C2 C7 118.91(14) . . ?
C1 C2 C7 120.97(13) . . ?
C4 C3 C2 122.50(16) . . ?
C5 C4 C3 117.02(15) . . ?
C5 C4 C10 121.39(16) . . ?
C3 C4 C10 121.59(16) . . ?
C6 C5 C4 122.65(15) . . ?
C5 C6 C1 119.97(15) . . ?
C5 C6 C11 120.26(14) . . ?
C1 C6 C11 119.69(14) . . ?
N1 C7 C2 116.61(12) . . ?
N2 C11 C6 113.70(14) . . ?
O2 C14 C15 121.39(13) . . ?
O2 C14 C19 120.73(14) . . ?
C15 C14 C19 117.88(14) . . ?
O2 C14 K1 53.18(7) . . ?
C15 C14 K1 118.14(10) . . ?
C19 C14 K1 97.97(9) . . ?
C16 C15 C14 120.00(14) . . ?
C16 C15 C20 119.35(14) . . ?
C14 C15 C20 120.49(13) . . ?
C15 C16 C17 122.60(16) . . ?
C18 C17 C16 117.06(15) . . ?
C18 C17 C23 122.31(17) . . ?
C16 C17 C23 120.63(18) . . ?
C17 C18 C19 122.59(15) . . ?
C18 C19 C14 119.82(15) . . ?
C18 C19 C24 120.88(14) . . ?
C14 C19 C24 119.30(14) . . ?
N3 C20 C15 115.55(13) . . ?
N4 C24 C19 113.30(13) . . ?
O3 C27 C28 121.45(14) . . ?
O3 C27 C32 120.74(14) . . ?
C28 C27 C32 117.81(14) . . ?
C29 C28 C27 119.98(15) . . ?
C29 C28 C33 118.74(15) . . ?
C27 C28 C33 120.97(14) . . ?
C30 C29 C28 122.57(16) . . ?
C31 C30 C29 117.04(15) . . ?
C31 C30 C36 121.42(17) . . ?
C29 C30 C36 121.54(17) . . ?
C30 C31 C32 122.86(16) . . ?
C31 C32 C27 119.61(15) . . ?
C31 C32 C37 120.68(15) . . ?
C27 C32 C37 119.70(14) . . ?
N5 C33 C28 116.75(13) . . ?
N6 C37 C32 113.59(14) . . ?
O4 C40 C41 122.84(14) . . ?
O4 C40 C49 120.31(14) . . ?
C41 C40 C49 116.85(14) . . ?
C40 C41 C42 122.23(15) . . ?
C41 C42 C47 119.77(15) . . ?
C41 C42 C43 122.44(16) . . ?
C47 C42 C43 117.76(15) . . ?
C44 C43 C42 121.22(17) . . ?
C43 C44 C45 120.54(17) . . ?
C46 C45 C44 119.90(17) . . ?
C45 C46 C47 121.02(18) . . ?
C46 C47 C48 122.84(16) . . ?
C46 C47 C42 119.55(16) . . ?
C48 C47 C42 117.57(15) . . ?
C49 C48 C47 121.67(16) . . ?
C48 C49 C40 121.90(15) . . ?
C55 C50 C51 117.4(2) . . ?
C55 C50 C56 119.9(2) . . ?
C51 C50 C56 122.7(3) . . ?
C52 C51 C50 120.6(2) . . ?
C53 C52 C51 120.5(2) . . ?
C54 C53 C52 119.2(2) . . ?
C53 C54 C55 120.9(2) . . ?
C54 C55 C50 121.4(2) . . ?
C62 C57 C58 117.2(3) . . ?
C62 C57 C63 121.5(3) . . ?
C58 C57 C63 121.3(3) . . ?
C59 C58 C57 120.6(3) . . ?
C60 C59 C58 120.2(3) . . ?
C59 C60 C61 119.6(3) . . ?
C62 C61 C60 120.6(3) . . ?
C61 C62 C57 121.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_Ce(Odpp)-UP4340
_database_code_depnum_ccdc_archive 'CCDC 1057836'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H92 Ce K N6 O4'
_chemical_formula_weight         1272.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   12.1981(9)
_cell_length_b                   13.1778(10)
_cell_length_c                   19.5063(13)
_cell_angle_alpha                97.217(4)
_cell_angle_beta                 96.618(4)
_cell_angle_gamma                98.276(4)
_cell_volume                     3049.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_description       plate

_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1338
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6909
_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            71175
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.54
_reflns_number_total             13966
_reflns_number_gt                12300
_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)+(0.0315P)²+3.8125P] 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         13966
_refine_ls_number_parameters     702
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE. Toluene was included in the overall formula.
;

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 0.629441(11) 0.497902(10) 0.736901(7) 0.02261(4) Uani 1 1 d . . .
K1 K 0.53576(5) 0.20401(4) 0.71606(3) 0.03016(12) Uani 1 1 d . . .
O1 O 0.69439(14) 0.67413(13) 0.75900(9) 0.0277(4) Uani 1 1 d . . .
O2 O 0.60418(13) 0.36644(13) 0.80775(8) 0.0239(3) Uani 1 1 d . . .
O3 O 0.68315(14) 0.35378(14) 0.67178(8) 0.0285(4) Uani 1 1 d . . .
O4 O 0.44593(14) 0.45930(13) 0.67473(9) 0.0291(4) Uani 1 1 d . . .
N1 N 0.53512(18) 0.58354(17) 0.85340(12) 0.0326(5) Uani 1 1 d . . .
N2 N 0.98026(18) 0.91058(17) 0.78075(11) 0.0314(5) Uani 1 1 d . . .
N3 N 0.83388(16) 0.50396(15) 0.81734(10) 0.0241(4) Uani 1 1 d . . .
N4 N 0.44439(17) 0.14698(16) 0.83919(11) 0.0280(4) Uani 1 1 d . . .
N5 N 0.72182(19) 0.55713(18) 0.60963(11) 0.0340(5) Uani 1 1 d . . .
N6 N 0.7061(2) 0.09617(19) 0.68189(12) 0.0375(5) Uani 1 1 d . . .
C1 C 0.7063(2) 0.75644(18) 0.80865(13) 0.0254(5) Uani 1 1 d . . .
C2 C 0.6256(2) 0.76688(19) 0.85405(13) 0.0291(5) Uani 1 1 d . . .
C3 C 0.6407(2) 0.8512(2) 0.90707(14) 0.0319(6) Uani 1 1 d . . .
H3 H 0.5867 0.8560 0.9368 0.042 Uiso 1 1 calc R . .
C4 C 0.7338(2) 0.9279(2) 0.91677(14) 0.0314(5) Uani 1 1 d . . .
C5 C 0.8110(2) 0.91963(19) 0.87004(13) 0.0294(5) Uani 1 1 d . . .
H5 H 0.8728 0.9715 0.8747 0.039 Uiso 1 1 calc R . .
C6 C 0.7993(2) 0.83675(19) 0.81642(13) 0.0269(5) Uani 1 1 d . . .
C7 C 0.5196(2) 0.6895(2) 0.84200(15) 0.0320(6) Uani 1 1 d . . .
H7a H 0.4687 0.7134 0.8729 0.043 Uiso 1 1 calc R . .
H7b H 0.4845 0.6870 0.7945 0.043 Uiso 1 1 calc R . .
C8 C 0.5886(3) 0.5861(2) 0.92563(15) 0.0404(7) Uani 1 1 d . . .
H8a H 0.5381 0.6045 0.9576 0.061 Uiso 1 1 calc R . .
H8b H 0.6556 0.6365 0.9346 0.061 Uiso 1 1 calc R . .
H8c H 0.6069 0.5190 0.9316 0.061 Uiso 1 1 calc R . .
C9 C 0.4239(2) 0.5207(2) 0.84540(16) 0.0381(6) Uani 1 1 d . . .
H9a H 0.4311 0.4517 0.8540 0.057 Uiso 1 1 calc R . .
H9b H 0.3873 0.5184 0.7988 0.057 Uiso 1 1 calc R . .
H9c H 0.3805 0.5509 0.8781 0.057 Uiso 1 1 calc R . .
C10 C 0.7507(3) 1.0179(2) 0.97536(16) 0.0415(7) Uani 1 1 d . . .
H10a H 0.8104 1.0102 1.0100 0.062 Uiso 1 1 calc R . .
H10b H 0.6831 1.0189 0.9960 0.062 Uiso 1 1 calc R . .
H10c H 0.7695 1.0816 0.9572 0.062 Uiso 1 1 calc R . .
C11 C 0.8790(2) 0.8331(2) 0.76286(14) 0.0310(5) Uani 1 1 d . . .
H11a H 0.9004 0.7647 0.7570 0.041 Uiso 1 1 calc R . .
H11b H 0.8404 0.8431 0.7185 0.041 Uiso 1 1 calc R . .
C12 C 1.0572(3) 0.8802(3) 0.83407(16) 0.0465(7) Uani 1 1 d . . .
H12a H 1.0206 0.8704 0.8743 0.070 Uiso 1 1 calc R . .
H12b H 1.1214 0.9336 0.8469 0.070 Uiso 1 1 calc R . .
H12c H 1.0806 0.8167 0.8162 0.070 Uiso 1 1 calc R . .
C13 C 1.0349(3) 0.9240(3) 0.71911(16) 0.0450(7) Uani 1 1 d . . .
H13a H 1.0980 0.9786 0.7310 0.067 Uiso 1 1 calc R . .
H13b H 0.9829 0.9417 0.6834 0.067 Uiso 1 1 calc R . .
H13c H 1.0596 0.8607 0.7024 0.067 Uiso 1 1 calc R . .
C14 C 0.64877(19) 0.34232(17) 0.86773(12) 0.0218(4) Uani 1 1 d . . .
C15 C 0.7654(2) 0.36674(18) 0.88945(12) 0.0239(5) Uani 1 1 d . . .
C16 C 0.8100(2) 0.34979(19) 0.95513(13) 0.0277(5) Uani 1 1 d . . .
H16 H 0.8865 0.3686 0.9691 0.037 Uiso 1 1 calc R . .
C17 C 0.7438(2) 0.3056(2) 1.00050(13) 0.0294(5) Uani 1 1 d . . .
C18 C 0.6310(2) 0.27443(19) 0.97635(13) 0.0276(5) Uani 1 1 d . . .
H18 H 0.5859 0.2419 1.0051 0.037 Uiso 1 1 calc R . .
C19 C 0.5821(2) 0.28951(18) 0.91119(12) 0.0240(5) Uani 1 1 d . . .
C20 C 0.8420(2) 0.40103(19) 0.83880(13) 0.0253(5) Uani 1 1 d . . .
H20a H 0.9184 0.4017 0.8594 0.034 Uiso 1 1 calc R . .
H20b H 0.8270 0.3497 0.7972 0.034 Uiso 1 1 calc R . .
C21 C 0.9128(2) 0.5213(2) 0.76691(14) 0.0342(6) Uani 1 1 d . . .
H21a H 0.9073 0.5864 0.7506 0.051 Uiso 1 1 calc R . .
H21b H 0.8951 0.4665 0.7281 0.051 Uiso 1 1 calc R . .
H21c H 0.9876 0.5224 0.7890 0.051 Uiso 1 1 calc R . .
C22 C 0.8666(2) 0.5844(2) 0.87837(14) 0.0326(6) Uani 1 1 d . . .
H22a H 0.9422 0.5829 0.8979 0.049 Uiso 1 1 calc R . .
H22b H 0.8177 0.5718 0.9126 0.049 Uiso 1 1 calc R . .
H22c H 0.8613 0.6511 0.8645 0.049 Uiso 1 1 calc R . .
C23 C 0.7934(3) 0.2879(2) 1.07183(14) 0.0393(6) Uani 1 1 d . . .
H23a H 0.8053 0.3517 1.1034 0.059 Uiso 1 1 calc R . .
H23b H 0.8634 0.2636 1.0687 0.059 Uiso 1 1 calc R . .
H23c H 0.7428 0.2370 1.0888 0.059 Uiso 1 1 calc R . .
C24 C 0.4609(2) 0.24618(19) 0.88673(13) 0.0278(5) Uani 1 1 d . . .
H24a H 0.4231 0.2358 0.9270 0.037 Uiso 1 1 calc R . .
H24b H 0.4265 0.2964 0.8630 0.037 Uiso 1 1 calc R . .
C25 C 0.4885(3) 0.0668(2) 0.87429(16) 0.0391(6) Uani 1 1 d . . .
H25a H 0.4540 0.0596 0.9156 0.059 Uiso 1 1 calc R . .
H25b H 0.5679 0.0860 0.8868 0.059 Uiso 1 1 calc R . .
H25c H 0.4726 0.0021 0.8435 0.059 Uiso 1 1 calc R . .
C26 C 0.3250(2) 0.1151(2) 0.81649(17) 0.0437(7) Uani 1 1 d . . .
H26a H 0.3131 0.0525 0.7837 0.066 Uiso 1 1 calc R . .
H26b H 0.2957 0.1687 0.7947 0.066 Uiso 1 1 calc R . .
H26C H 0.2877 0.1029 0.8561 0.066 Uiso 1 1 calc R . .
C27 C 0.7314(2) 0.3215(2) 0.61734(12) 0.0290(5) Uani 1 1 d . . .
C28 C 0.7283(2) 0.3741(2) 0.55818(13) 0.0361(6) Uani 1 1 d . . .
C29 C 0.7802(3) 0.3401(3) 0.50173(15) 0.0475(8) Uani 1 1 d . . .
H29 H 0.7785 0.3763 0.4638 0.063 Uiso 1 1 calc R . .
C30 C 0.8339(3) 0.2550(3) 0.49960(16) 0.0499(8) Uani 1 1 d . . .
C31 C 0.8375(3) 0.2038(2) 0.55762(16) 0.0432(7) Uani 1 1 d . . .
H31 H 0.8743 0.1467 0.5575 0.057 Uiso 1 1 calc R . .
C32 C 0.7879(2) 0.2349(2) 0.61604(13) 0.0325(6) Uani 1 1 d . . .
C33 C 0.6713(2) 0.4683(2) 0.55675(14) 0.0391(6) Uani 1 1 d . . .
H33a H 0.6720 0.4898 0.5110 0.052 Uiso 1 1 calc R . .
H33b H 0.5938 0.4489 0.5631 0.052 Uiso 1 1 calc R . .
C34 C 0.6700(3) 0.6477(3) 0.59437(18) 0.0510(8) Uani 1 1 d . . .
H34a H 0.6958 0.7042 0.6314 0.077 Uiso 1 1 calc R . .
H34b H 0.5901 0.6301 0.5905 0.077 Uiso 1 1 calc R . .
H34c H 0.6902 0.6676 0.5513 0.077 Uiso 1 1 calc R . .
C35 C 0.8410(2) 0.5833(2) 0.60438(15) 0.0394(6) Uani 1 1 d . . .
H35a H 0.8784 0.5270 0.6154 0.059 Uiso 1 1 calc R . .
H35b H 0.8725 0.6446 0.6365 0.059 Uiso 1 1 calc R . .
H35c H 0.8502 0.5956 0.5577 0.059 Uiso 1 1 calc R . .
C36 C 0.8899(4) 0.2187(3) 0.4370(2) 0.0800(14) Uani 1 1 d . . .
H36a H 0.8346 0.1988 0.3965 0.120 Uiso 1 1 calc R . .
H36b H 0.9253 0.1604 0.4462 0.120 Uiso 1 1 calc R . .
H36c H 0.9450 0.2741 0.4288 0.120 Uiso 1 1 calc R . .
C37 C 0.8005(2) 0.1776(2) 0.67769(14) 0.0343(6) Uani 1 1 d . . .
H37a H 0.8676 0.1462 0.6766 0.046 Uiso 1 1 calc R . .
H37b H 0.8115 0.2275 0.7199 0.046 Uiso 1 1 calc R . .
C38 C 0.7249(3) 0.0570(3) 0.74866(18) 0.0568(9) Uani 1 1 d . . .
H38a H 0.6655 0.0017 0.7510 0.085 Uiso 1 1 calc R . .
H38b H 0.7266 0.1120 0.7862 0.085 Uiso 1 1 calc R . .
H38c H 0.7950 0.0316 0.7524 0.085 Uiso 1 1 calc R . .
C39 C 0.6968(3) 0.0111(2) 0.62491(18) 0.0486(8) Uani 1 1 d . . .
H39a H 0.7648 -0.0179 0.6275 0.073 Uiso 1 1 calc R . .
H39b H 0.6843 0.0366 0.5811 0.073 Uiso 1 1 calc R . .
H39c H 0.6353 -0.0414 0.6286 0.073 Uiso 1 1 calc R . .
C40 C 0.3368(2) 0.44210(19) 0.65462(12) 0.0259(5) Uani 1 1 d . . .
C41 C 0.2701(2) 0.52285(19) 0.66237(13) 0.0282(5) Uani 1 1 d . . .
C42 C 0.1538(2) 0.5016(2) 0.64516(15) 0.0346(6) Uani 1 1 d . . .
H42 H 0.1125 0.5553 0.6518 0.046 Uiso 1 1 calc R . .
C43 C 0.0982(2) 0.4027(2) 0.61839(16) 0.0393(7) Uani 1 1 d . . .
H43 H 0.0208 0.3893 0.6074 0.052 Uiso 1 1 calc R . .
C44 C 0.1615(2) 0.3249(2) 0.60863(15) 0.0360(6) Uani 1 1 d . . .
H44 H 0.1252 0.2585 0.5900 0.048 Uiso 1 1 calc R . .
C45 C 0.2777(2) 0.3412(2) 0.62553(13) 0.0295(5) Uani 1 1 d . . .
C46 C 0.3201(2) 0.6335(2) 0.68373(14) 0.0311(5) Uani 1 1 d . . .
C47 C 0.4070(2) 0.6776(2) 0.65164(16) 0.0403(7) Uani 1 1 d . . .
H47 H 0.4374 0.6359 0.6193 0.054 Uiso 1 1 calc R . .
C48 C 0.4494(3) 0.7820(2) 0.66650(19) 0.0514(8) Uani 1 1 d . . .
H48 H 0.5078 0.8098 0.6443 0.068 Uiso 1 1 calc R . .
C49 C 0.4049(3) 0.8451(2) 0.71446(19) 0.0502(8) Uani 1 1 d . . .
H49 H 0.4333 0.9155 0.7246 0.067 Uiso 1 1 calc R . .
C50 C 0.3188(3) 0.8035(2) 0.74705(17) 0.0441(7) Uani 1 1 d . . .
H50 H 0.2891 0.8459 0.7794 0.059 Uiso 1 1 calc R . .
C51 C 0.2758(2) 0.6986(2) 0.73210(16) 0.0379(6) Uani 1 1 d . . .
H51 H 0.2172 0.6714 0.7543 0.050 Uiso 1 1 calc R . .
C52 C 0.3340(2) 0.2498(2) 0.60963(13) 0.0310(5) Uani 1 1 d . . .
C53 C 0.4258(2) 0.2539(2) 0.57334(13) 0.0339(6) Uani 1 1 d . . .
H53 H 0.4586 0.3173 0.5628 0.045 Uiso 1 1 calc R . .
C54 C 0.4693(3) 0.1646(2) 0.55246(15) 0.0433(7) Uani 1 1 d . . .
H54 H 0.5303 0.1687 0.5278 0.058 Uiso 1 1 calc R . .
C55 C 0.4223(3) 0.0702(2) 0.56830(17) 0.0473(8) Uani 1 1 d . . .
H55 H 0.4513 0.0107 0.5541 0.063 Uiso 1 1 calc R . .
C56 C 0.3325(3) 0.0640(2) 0.60505(18) 0.0487(8) Uani 1 1 d . . .
H56 H 0.3012 0.0004 0.6161 0.065 Uiso 1 1 calc R . .
C57 C 0.2884(2) 0.1525(2) 0.62565(16) 0.0392(6) Uani 1 1 d . . .
H57 H 0.2277 0.1476 0.6505 0.052 Uiso 1 1 calc R . .
C58 C 0.0799(2) 0.2334(3) 0.90576(16) 0.0421(7) Uani 1 1 d . . .
C59 C 0.0512(2) 0.1939(2) 0.83590(17) 0.0447(7) Uani 1 1 d . . .
H59 H 0.0108 0.1274 0.8229 0.059 Uiso 1 1 calc R . .
C60 C 0.0819(3) 0.2521(3) 0.78545(18) 0.0523(8) Uani 1 1 d . . .
H60 H 0.0619 0.2244 0.7387 0.070 Uiso 1 1 calc R . .
C61 C 0.1413(3) 0.3500(3) 0.8028(2) 0.0563(9) Uani 1 1 d . . .
H61 H 0.1628 0.3883 0.7683 0.075 Uiso 1 1 calc R . .
C62 C 0.1686(3) 0.3903(3) 0.8714(2) 0.0603(10) Uani 1 1 d . . .
H62 H 0.2075 0.4574 0.8837 0.080 Uiso 1 1 calc R . .
C63 C 0.1395(3) 0.3335(3) 0.92242(18) 0.0530(9) Uani 1 1 d . . .
H63 H 0.1599 0.3622 0.9690 0.070 Uiso 1 1 calc R . .
C64 C 0.0478(4) 0.1715(4) 0.9618(2) 0.0752(12) Uani 1 1 d . . .
H64a H 0.1037 0.1903 1.0020 0.113 Uiso 1 1 calc R . .
H64b H 0.0422 0.0990 0.9450 0.113 Uiso 1 1 calc R . .
H64c H -0.0230 0.1855 0.9741 0.113 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 O1 2.3123(17) . ?
Ce1 O2 2.3564(16) . ?
Ce1 O3 2.3652(17) . ?
Ce1 O4 2.3732(17) . ?
Ce1 N3 2.774(2) . ?
Ce1 N1 2.845(2) . ?
Ce1 N5 2.987(2) . ?
Ce1 K1 3.8332(6) . ?
K1 O2 2.5801(17) . ?
K1 O3 2.7638(18) . ?
K1 N6 2.777(2) . ?
K1 N4 2.899(2) . ?
K1 C53 3.136(3) . ?
K1 C54 3.158(3) . ?
K1 C52 3.208(3) . ?
K1 C55 3.230(3) . ?
K1 C57 3.249(3) . ?
K1 C56 3.269(3) . ?
K1 C14 3.310(2) . ?
K1 C37 3.453(3) . ?
O1 C1 1.339(3) . ?
O2 C14 1.327(3) . ?
O3 C27 1.325(3) . ?
O4 C40 1.322(3) . ?
N1 C9 1.465(3) . ?
N1 C7 1.476(3) . ?
N1 C8 1.477(4) . ?
N2 C12 1.453(4) . ?
N2 C13 1.458(4) . ?
N2 C11 1.462(3) . ?
N3 C22 1.467(3) . ?
N3 C21 1.469(3) . ?
N3 C20 1.482(3) . ?
N4 C26 1.456(3) . ?
N4 C25 1.461(3) . ?
N4 C24 1.479(3) . ?
N5 C35 1.463(4) . ?
N5 C33 1.468(4) . ?
N5 C34 1.475(4) . ?
N6 C39 1.458(4) . ?
N6 C38 1.466(4) . ?
N6 C37 1.474(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.415(3) . ?
C2 C3 1.395(4) . ?
C2 C7 1.502(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.389(4) . ?
C4 C10 1.513(4) . ?
C5 C6 1.393(3) . ?
C6 C11 1.508(4) . ?
C14 C15 1.415(3) . ?
C14 C19 1.417(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.502(3) . ?
C16 C17 1.390(4) . ?
C17 C18 1.387(4) . ?
C17 C23 1.511(3) . ?
C18 C19 1.390(3) . ?
C19 C24 1.506(3) . ?
C27 C32 1.415(4) . ?
C27 C28 1.418(4) . ?
C28 C29 1.390(4) . ?
C28 C33 1.509(4) . ?
C29 C30 1.376(5) . ?
C30 C31 1.388(5) . ?
C30 C36 1.525(4) . ?
C31 C32 1.395(4) . ?
C32 C37 1.503(4) . ?
C40 C45 1.432(3) . ?
C40 C41 1.433(4) . ?
C41 C42 1.399(4) . ?
C41 C46 1.484(4) . ?
C42 C43 1.387(4) . ?
C43 C44 1.376(4) . ?
C44 C45 1.397(4) . ?
C45 C52 1.488(4) . ?
C46 C47 1.386(4) . ?
C46 C51 1.402(4) . ?
C47 C48 1.380(4) . ?
C48 C49 1.383(5) . ?
C49 C50 1.373(5) . ?
C50 C51 1.387(4) . ?
C52 C53 1.389(4) . ?
C52 C57 1.410(4) . ?
C53 C54 1.394(4) . ?
C54 C55 1.380(5) . ?
C55 C56 1.375(5) . ?
C56 C57 1.387(4) . ?
C58 C59 1.382(4) . ?
C58 C63 1.392(5) . ?
C58 C64 1.497(5) . ?
C59 C60 1.375(5) . ?
C60 C61 1.366(5) . ?
C61 C62 1.360(5) . ?
C62 C63 1.367(5) . ?

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 Ce1 O2 134.09(6) . . ?
O1 Ce1 O3 135.26(6) . . ?
O2 Ce1 O3 76.34(6) . . ?
O1 Ce1 O4 112.14(6) . . ?
O2 Ce1 O4 95.62(6) . . ?
O3 Ce1 O4 91.33(6) . . ?
O1 Ce1 N3 78.62(6) . . ?
O2 Ce1 N3 73.35(6) . . ?
O3 Ce1 N3 83.02(6) . . ?
O4 Ce1 N3 168.50(6) . . ?
O1 Ce1 N1 71.66(6) . . ?
O2 Ce1 N1 73.84(6) . . ?
O3 Ce1 N1 149.92(6) . . ?
O4 Ce1 N1 87.73(6) . . ?
N3 Ce1 N1 92.15(6) . . ?
O1 Ce1 N5 72.98(6) . . ?
O2 Ce1 N5 144.90(6) . . ?
O3 Ce1 N5 69.02(6) . . ?
O4 Ce1 N5 90.79(6) . . ?
N3 Ce1 N5 96.48(6) . . ?
N1 Ce1 N5 141.03(6) . . ?
O1 Ce1 K1 174.92(4) . . ?
O2 Ce1 K1 41.22(4) . . ?
O3 Ce1 K1 45.77(4) . . ?
O4 Ce1 K1 72.01(4) . . ?
N3 Ce1 K1 97.03(4) . . ?
N1 Ce1 K1 106.11(5) . . ?
N5 Ce1 K1 110.38(5) . . ?
O2 K1 O3 66.09(5) . . ?
O2 K1 N6 113.31(7) . . ?
O3 K1 N6 77.66(6) . . ?
O2 K1 N4 76.76(6) . . ?
O3 K1 N4 142.26(6) . . ?
N6 K1 N4 113.01(7) . . ?
O2 K1 C53 113.39(6) . . ?
O3 K1 C53 71.81(6) . . ?
N6 K1 C53 104.74(7) . . ?
N4 K1 C53 132.75(7) . . ?
O2 K1 C54 134.72(7) . . ?
O3 K1 C54 77.05(7) . . ?
N6 K1 C54 81.75(8) . . ?
N4 K1 C54 138.64(8) . . ?
C53 K1 C54 25.58(8) . . ?
O2 K1 C52 108.74(6) . . ?
O3 K1 C52 90.85(6) . . ?
N6 K1 C52 126.36(7) . . ?
N4 K1 C52 107.72(7) . . ?
C53 K1 C52 25.26(7) . . ?
C54 K1 C52 44.73(8) . . ?
O2 K1 C55 157.73(7) . . ?
O3 K1 C55 100.63(8) . . ?
N6 K1 C55 78.97(8) . . ?
N4 K1 C55 116.75(8) . . ?
C53 K1 C55 44.35(8) . . ?
C54 K1 C55 24.92(8) . . ?
C52 K1 C55 51.64(7) . . ?
O2 K1 C57 124.07(7) . . ?
O3 K1 C57 114.89(7) . . ?
N6 K1 C57 121.57(8) . . ?
N4 K1 C57 90.92(7) . . ?
C53 K1 C57 43.97(7) . . ?
C54 K1 C57 51.00(8) . . ?
C52 K1 C57 25.21(7) . . ?
C55 K1 C57 43.32(8) . . ?
O2 K1 C56 148.49(7) . . ?
O3 K1 C56 119.95(7) . . ?
N6 K1 C56 97.95(8) . . ?
N4 K1 C56 95.17(8) . . ?
C53 K1 C56 51.20(8) . . ?
C54 K1 C56 43.56(9) . . ?
C52 K1 C56 44.18(7) . . ?
C55 K1 C56 24.42(9) . . ?
C57 K1 C56 24.57(8) . . ?
O2 K1 C14 21.87(5) . . ?
O3 K1 C14 79.64(5) . . ?
N6 K1 C14 101.82(7) . . ?
N4 K1 C14 62.92(6) . . ?
C53 K1 C14 135.25(7) . . ?
C54 K1 C14 155.08(8) . . ?
C52 K1 C14 127.66(6) . . ?
C55 K1 C14 179.21(7) . . ?
C57 K1 C14 135.89(7) . . ?
C56 K1 C14 154.92(8) . . ?
O2 K1 C37 94.22(6) . . ?
O3 K1 C37 54.34(6) . . ?
N6 K1 C37 24.42(7) . . ?
N4 K1 C37 125.39(6) . . ?
C53 K1 C37 100.59(7) . . ?
C54 K1 C37 84.30(7) . . ?
C52 K1 C37 125.79(7) . . ?
C55 K1 C37 91.48(8) . . ?
C57 K1 C37 133.81(7) . . ?
C56 K1 C37 114.54(8) . . ?
C14 K1 C37 89.28(6) . . ?
C1 O1 Ce1 142.06(15) . . ?
C14 O2 Ce1 139.72(14) . . ?
C14 O2 K1 111.75(13) . . ?
Ce1 O2 K1 101.79(6) . . ?
C27 O3 Ce1 145.62(16) . . ?
C27 O3 K1 115.47(15) . . ?
Ce1 O3 K1 96.42(6) . . ?
C40 O4 Ce1 166.72(16) . . ?
C9 N1 C7 107.4(2) . . ?
C9 N1 C8 108.0(2) . . ?
C7 N1 C8 109.2(2) . . ?
C9 N1 Ce1 103.15(15) . . ?
C7 N1 Ce1 106.66(15) . . ?
C8 N1 Ce1 121.49(16) . . ?
C12 N2 C13 109.7(2) . . ?
C12 N2 C11 110.5(2) . . ?
C13 N2 C11 110.5(2) . . ?
C22 N3 C21 108.8(2) . . ?
C22 N3 C20 109.42(19) . . ?
C21 N3 C20 107.56(19) . . ?
C22 N3 Ce1 118.28(15) . . ?
C21 N3 Ce1 102.12(14) . . ?
C20 N3 Ce1 109.99(13) . . ?
C26 N4 C25 109.5(2) . . ?
C26 N4 C24 108.4(2) . . ?
C25 N4 C24 110.9(2) . . ?
C26 N4 K1 104.84(17) . . ?
C25 N4 K1 118.95(17) . . ?
C24 N4 K1 103.62(14) . . ?
C35 N5 C33 109.7(2) . . ?
C35 N5 C34 106.8(2) . . ?
C33 N5 C34 108.5(2) . . ?
C35 N5 Ce1 124.72(16) . . ?
C33 N5 Ce1 101.92(15) . . ?
C34 N5 Ce1 104.37(17) . . ?
C39 N6 C38 109.3(3) . . ?
C39 N6 C37 110.5(2) . . ?
C38 N6 C37 108.8(3) . . ?
C39 N6 K1 125.94(19) . . ?
C38 N6 K1 96.21(18) . . ?
C37 N6 K1 104.43(16) . . ?
O1 C1 C2 121.0(2) . . ?
O1 C1 C6 121.2(2) . . ?
C2 C1 C6 117.8(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C7 120.3(2) . . ?
C1 C2 C7 119.1(2) . . ?
C4 C3 C2 122.0(2) . . ?
C3 C4 C5 117.3(2) . . ?
C3 C4 C10 121.6(2) . . ?
C5 C4 C10 121.1(2) . . ?
C4 C5 C6 122.6(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C11 121.9(2) . . ?
C1 C6 C11 118.3(2) . . ?
N1 C7 C2 114.5(2) . . ?
N2 C11 C6 114.1(2) . . ?
O2 C14 C15 120.7(2) . . ?
O2 C14 C19 121.4(2) . . ?
C15 C14 C19 117.9(2) . . ?
O2 C14 K1 46.38(10) . . ?
C15 C14 K1 123.65(15) . . ?
C19 C14 K1 98.31(14) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 C20 119.8(2) . . ?
C14 C15 C20 119.7(2) . . ?
C17 C16 C15 122.1(2) . . ?
C18 C17 C16 117.1(2) . . ?
C18 C17 C23 121.3(2) . . ?
C16 C17 C23 121.5(2) . . ?
C17 C18 C19 123.1(2) . . ?
C18 C19 C14 119.2(2) . . ?
C18 C19 C24 119.8(2) . . ?
C14 C19 C24 121.0(2) . . ?
N3 C20 C15 116.23(19) . . ?
N4 C24 C19 113.20(19) . . ?
O3 C27 C32 121.8(2) . . ?
O3 C27 C28 120.4(2) . . ?
C32 C27 C28 117.8(2) . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 C33 119.7(3) . . ?
C27 C28 C33 120.4(2) . . ?
C30 C29 C28 122.8(3) . . ?
C29 C30 C31 117.4(3) . . ?
C29 C30 C36 122.0(3) . . ?
C31 C30 C36 120.6(3) . . ?
C30 C31 C32 122.4(3) . . ?
C31 C32 C27 119.8(3) . . ?
C31 C32 C37 118.6(3) . . ?
C27 C32 C37 121.6(2) . . ?
N5 C33 C28 114.8(2) . . ?
N6 C37 C32 115.6(2) . . ?
N6 C37 K1 51.15(13) . . ?
C32 C37 K1 92.58(16) . . ?
O4 C40 C45 122.0(2) . . ?
O4 C40 C41 121.9(2) . . ?
C45 C40 C41 116.0(2) . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 C46 116.3(2) . . ?
C40 C41 C46 122.5(2) . . ?
C43 C42 C41 121.8(3) . . ?
C44 C43 C42 117.8(2) . . ?
C43 C44 C45 122.9(3) . . ?
C44 C45 C40 120.4(2) . . ?
C44 C45 C52 116.3(2) . . ?
C40 C45 C52 123.3(2) . . ?
C47 C46 C51 117.8(3) . . ?
C47 C46 C41 120.2(2) . . ?
C51 C46 C41 121.8(2) . . ?
C48 C47 C46 121.6(3) . . ?
C47 C48 C49 119.9(3) . . ?
C50 C49 C48 119.8(3) . . ?
C49 C50 C51 120.5(3) . . ?
C50 C51 C46 120.5(3) . . ?
C53 C52 C57 117.5(3) . . ?
C53 C52 C45 122.3(2) . . ?
C57 C52 C45 120.0(2) . . ?
C53 C52 K1 74.47(15) . . ?
C57 C52 K1 79.01(15) . . ?
C45 C52 K1 121.24(16) . . ?
C52 C53 C54 121.1(3) . . ?
C52 C53 K1 80.27(15) . . ?
C54 C53 K1 78.10(16) . . ?
C55 C54 C53 120.2(3) . . ?
C55 C54 K1 80.44(18) . . ?
C53 C54 K1 76.32(16) . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 K1 79.37(18) . . ?
C54 C55 K1 74.64(17) . . ?
C55 C56 C57 120.0(3) . . ?
C55 C56 K1 76.21(18) . . ?
C57 C56 K1 76.92(17) . . ?
C56 C57 C52 121.2(3) . . ?
C56 C57 K1 78.52(17) . . ?
C52 C57 K1 75.78(15) . . ?
C59 C58 C63 117.5(3) . . ?
C59 C58 C64 121.5(3) . . ?
C63 C58 C64 120.9(3) . . ?
C60 C59 C58 120.5(3) . . ?
C61 C60 C59 121.2(3) . . ?
C62 C61 C60 118.9(3) . . ?
C61 C62 C63 120.9(3) . . ?
C62 C63 C58 121.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         3.269
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.072

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 0.500 101 4 ' '
2 0.000 0.500 0.500 10 0 ' '
####################################################################### 
# 
# 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_Ce(Odtbp)-UP4341
_database_code_depnum_ccdc_archive 'CCDC 1057837'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C127 H192 Ce2 K2 N12 O8'
_chemical_formula_weight         2373.37

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'
Ce Ce -0.2486 2.6331 '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'
O O 0.0106 0.0060 '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                   11.3184(8)
_cell_length_b                   13.5855(11)
_cell_length_c                   23.2211(17)
_cell_angle_alpha                85.902(4)
_cell_angle_beta                 76.841(4)
_cell_angle_gamma                77.042(4)
_cell_volume                     3387.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_description       prism

_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6739
_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            105132
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.66
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE. Toluene was included in the overall formula.
;
_reflns_number_total             15334
_reflns_number_gt                13796
_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)+(0.1008P)²+16.5273P] 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         15334
_refine_ls_number_parameters     608
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   0.777
_refine_ls_restrained_S_all      0.777
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.332908(16) 0.101336(13) 0.297707(7) 0.02572(7) Uani 1 1 d . . .
K1 K 0.43278(8) 0.35737(7) 0.27276(4) 0.0446(2) Uani 1 1 d . . .
O1 O 0.3665(2) 0.2259(2) 0.35565(11) 0.0346(5) Uani 1 1 d . . .
O2 O 0.2658(2) -0.04839(19) 0.31619(11) 0.0313(5) Uani 1 1 d . . .
O3 O 0.2736(2) 0.25386(18) 0.24463(10) 0.0312(5) Uani 1 1 d . . .
O4 O 0.5300(2) 0.0737(2) 0.24079(11) 0.0359(6) Uani 1 1 d . . .
N1 N 0.1090(3) 0.1701(2) 0.37707(13) 0.0335(6) Uani 1 1 d . . .
N2 N 0.5555(3) 0.3735(3) 0.36861(18) 0.0496(9) Uani 1 1 d . . .
N3 N 0.4452(3) -0.0124(2) 0.38481(14) 0.0327(6) Uani 1 1 d . . .
N4 N -0.0514(4) -0.1776(3) 0.34973(17) 0.0481(8) Uani 1 1 d . . .
N5 N 0.2708(3) 0.0568(2) 0.19343(13) 0.0310(6) Uani 1 1 d . . .
N6 N 0.2273(4) 0.5045(3) 0.25448(18) 0.0538(10) Uani 1 1 d . . .
C1 C 0.3162(4) 0.2705(3) 0.40737(15) 0.0310(7) Uani 1 1 d . . .
C2 C 0.1877(4) 0.2914(3) 0.42916(15) 0.0333(7) Uani 1 1 d . . .
C3 C 0.1368(5) 0.3347(3) 0.48442(16) 0.0422(9) Uani 1 1 d . . .
H3 H 0.0513 0.3466 0.4988 0.056 Uiso 1 1 calc R . .
C4 C 0.2121(5) 0.3607(3) 0.51901(17) 0.0488(11) Uani 1 1 d . . .
C5 C 0.3361(5) 0.3450(3) 0.49531(18) 0.0447(10) Uani 1 1 d . . .
H5 H 0.3867 0.3631 0.5174 0.059 Uiso 1 1 calc R . .
C6 C 0.3919(4) 0.3036(3) 0.44002(18) 0.0394(9) Uani 1 1 d . . .
C7 C 0.1023(3) 0.2759(3) 0.39119(16) 0.0347(7) Uani 1 1 d . . .
H7a H 0.0176 0.3047 0.4110 0.046 Uiso 1 1 calc R . .
H7b H 0.1203 0.3135 0.3543 0.046 Uiso 1 1 calc R . .
C8 C 0.0225(4) 0.1715(4) 0.3381(2) 0.0476(10) Uani 1 1 d . . .
H8a H -0.0612 0.1951 0.3596 0.071 Uiso 1 1 calc R . .
H8b H 0.0318 0.1045 0.3245 0.071 Uiso 1 1 calc R . .
H8c H 0.0406 0.2159 0.3047 0.071 Uiso 1 1 calc R . .
C9 C 0.0698(4) 0.1113(3) 0.43109(17) 0.0390(8) Uani 1 1 d . . .
H9a H -0.0139 0.1415 0.4501 0.059 Uiso 1 1 calc R . .
H9b H 0.1239 0.1109 0.4575 0.059 Uiso 1 1 calc R . .
H9c H 0.0740 0.0432 0.4208 0.059 Uiso 1 1 calc R . .
C10 C 0.1518(7) 0.4074(4) 0.57917(19) 0.0744(19) Uani 1 1 d . . .
H10a H 0.1266 0.3562 0.6069 0.112 Uiso 1 1 calc R . .
H10b H 0.0805 0.4594 0.5757 0.112 Uiso 1 1 calc R . .
H10c H 0.2104 0.4362 0.5928 0.112 Uiso 1 1 calc R . .
C11 C 0.5279(4) 0.2977(3) 0.4152(2) 0.0517(12) Uani 1 1 d . . .
H11a H 0.5670 0.3056 0.4472 0.069 Uiso 1 1 calc R . .
H11b H 0.5649 0.2310 0.3992 0.069 Uiso 1 1 calc R . .
C12 C 0.4990(5) 0.4765(4) 0.3888(3) 0.0601(13) Uani 1 1 d . . .
H12a H 0.4104 0.4844 0.3999 0.090 Uiso 1 1 calc R . .
H12b H 0.5197 0.5238 0.3575 0.090 Uiso 1 1 calc R . .
H12c H 0.5297 0.4887 0.4223 0.090 Uiso 1 1 calc R . .
C13 C 0.6900(5) 0.3625(5) 0.3495(3) 0.0722(17) Uani 1 1 d . . .
H13a H 0.7226 0.3784 0.3816 0.108 Uiso 1 1 calc R . .
H13b H 0.7083 0.4077 0.3166 0.108 Uiso 1 1 calc R . .
H13c H 0.7273 0.2942 0.3378 0.108 Uiso 1 1 calc R . .
C14 C 0.2611(3) -0.1254(2) 0.35358(14) 0.0265(6) Uani 1 1 d . . .
C15 C 0.3548(3) -0.1644(3) 0.38460(15) 0.0301(7) Uani 1 1 d . . .
C16 C 0.3461(3) -0.2437(3) 0.42509(16) 0.0332(7) Uani 1 1 d . . .
H16 H 0.4094 -0.2664 0.4454 0.044 Uiso 1 1 calc R . .
C17 C 0.2455(4) -0.2904(3) 0.43630(15) 0.0327(7) Uani 1 1 d . . .
C18 C 0.1552(3) -0.2558(3) 0.40409(15) 0.0318(7) Uani 1 1 d . . .
H18 H 0.0879 -0.2869 0.4102 0.042 Uiso 1 1 calc R . .
C19 C 0.1602(3) -0.1764(2) 0.36290(14) 0.0282(6) Uani 1 1 d . . .
C20 C 0.4698(3) -0.1205(3) 0.37170(16) 0.0328(7) Uani 1 1 d . . .
H20a H 0.5273 -0.1578 0.3948 0.044 Uiso 1 1 calc R . .
H20b H 0.5098 -0.1298 0.3302 0.044 Uiso 1 1 calc R . .
C21 C 0.3808(4) 0.0051(3) 0.44687(18) 0.0432(9) Uani 1 1 d . . .
H21a H 0.3006 -0.0113 0.4534 0.065 Uiso 1 1 calc R . .
H21b H 0.3711 0.0749 0.4556 0.065 Uiso 1 1 calc R . .
H21c H 0.4288 -0.0366 0.4722 0.065 Uiso 1 1 calc R . .
C22 C 0.5658(4) 0.0172(4) 0.3756(2) 0.0493(11) Uani 1 1 d . . .
H22a H 0.5523 0.0890 0.3790 0.074 Uiso 1 1 calc R . .
H22b H 0.6140 -0.0022 0.3369 0.074 Uiso 1 1 calc R . .
H22c H 0.6097 -0.0160 0.4049 0.074 Uiso 1 1 calc R . .
C23 C 0.2344(4) -0.3741(3) 0.48208(19) 0.0437(9) Uani 1 1 d . . .
H23a H 0.1757 -0.3479 0.5172 0.066 Uiso 1 1 calc R . .
H23b H 0.3139 -0.4012 0.4914 0.066 Uiso 1 1 calc R . .
H23c H 0.2064 -0.4265 0.4668 0.066 Uiso 1 1 calc R . .
C24 C 0.0635(4) -0.1446(3) 0.32592(16) 0.0351(8) Uani 1 1 d . . .
H24a H 0.0451 -0.0715 0.3220 0.047 Uiso 1 1 calc R . .
H24b H 0.0982 -0.1715 0.2866 0.047 Uiso 1 1 calc R . .
C25 C -0.1208(5) -0.1179(5) 0.4022(2) 0.0630(14) Uani 1 1 d . . .
H25a H -0.0723 -0.1288 0.4320 0.095 Uiso 1 1 calc R . .
H25b H -0.1979 -0.1386 0.4176 0.095 Uiso 1 1 calc R . .
H25c H -0.1373 -0.0475 0.3913 0.095 Uiso 1 1 calc R . .
C26 C -0.1249(5) -0.1661(5) 0.3046(3) 0.0668(15) Uani 1 1 d . . .
H26a H -0.1376 -0.0974 0.2900 0.100 Uiso 1 1 calc R . .
H26b H -0.2038 -0.1827 0.3214 0.100 Uiso 1 1 calc R . .
H26c H -0.0816 -0.2104 0.2725 0.100 Uiso 1 1 calc R . .
C27 C 0.2276(3) 0.2902(3) 0.19766(15) 0.0313(7) Uani 1 1 d . . .
C28 C 0.2473(4) 0.2299(3) 0.14771(16) 0.0354(8) Uani 1 1 d . . .
C29 C 0.1955(5) 0.2696(3) 0.09984(18) 0.0475(10) Uani 1 1 d . . .
H29 H 0.2095 0.2292 0.0673 0.063 Uiso 1 1 calc R . .
C30 C 0.1245(5) 0.3661(4) 0.0985(2) 0.0544(12) Uani 1 1 d . . .
C31 C 0.1052(5) 0.4245(3) 0.1477(2) 0.0495(10) Uani 1 1 d . . .
H31 H 0.0570 0.4897 0.1479 0.066 Uiso 1 1 calc R . .
C32 C 0.1549(4) 0.3895(3) 0.19705(17) 0.0376(8) Uani 1 1 d . . .
C33 C 0.3218(4) 0.1231(3) 0.14582(15) 0.0335(7) Uani 1 1 d . . .
H33a H 0.3259 0.0950 0.1080 0.045 Uiso 1 1 calc R . .
H33b H 0.4059 0.1241 0.1484 0.045 Uiso 1 1 calc R . .
C34 C 0.3390(4) -0.0484(3) 0.17974(17) 0.0391(8) Uani 1 1 d . . .
H34a H 0.3101 -0.0930 0.2110 0.059 Uiso 1 1 calc R . .
H34b H 0.4263 -0.0529 0.1761 0.059 Uiso 1 1 calc R . .
H34c H 0.3248 -0.0673 0.1432 0.059 Uiso 1 1 calc R . .
C35 C 0.1387(4) 0.0620(3) 0.19520(18) 0.0405(8) Uani 1 1 d . . .
H35a H 0.0919 0.1289 0.2056 0.061 Uiso 1 1 calc R . .
H35b H 0.1088 0.0142 0.2241 0.061 Uiso 1 1 calc R . .
H35c H 0.1294 0.0464 0.1570 0.061 Uiso 1 1 calc R . .
C36 C 0.0690(7) 0.4075(5) 0.0461(3) 0.085(2) Uani 1 1 d . . .
H36a H 0.1340 0.4036 0.0111 0.127 Uiso 1 1 calc R . .
H36b H 0.0269 0.4767 0.0528 0.127 Uiso 1 1 calc R . .
H36c H 0.0110 0.3686 0.0412 0.127 Uiso 1 1 calc R . .
C37 C 0.1265(4) 0.4566(3) 0.24958(18) 0.0418(9) Uani 1 1 d . . .
H37a H 0.0536 0.5091 0.2474 0.056 Uiso 1 1 calc R . .
H37b H 0.1060 0.4167 0.2853 0.056 Uiso 1 1 calc R . .
C38 C 0.2467(9) 0.5779(6) 0.2062(3) 0.098(3) Uani 1 1 d . . .
H38a H 0.1692 0.6237 0.2049 0.148 Uiso 1 1 calc R . .
H38b H 0.2783 0.5433 0.1695 0.148 Uiso 1 1 calc R . .
H38c H 0.3053 0.6151 0.2125 0.148 Uiso 1 1 calc R . .
C39 C 0.1939(6) 0.5566(5) 0.3104(3) 0.0743(17) Uani 1 1 d . . .
H39a H 0.1162 0.6041 0.3128 0.111 Uiso 1 1 calc R . .
H39b H 0.2573 0.5919 0.3127 0.111 Uiso 1 1 calc R . .
H39c H 0.1863 0.5083 0.3425 0.111 Uiso 1 1 calc R . .
C40 C 0.6313(3) 0.0202(3) 0.20695(15) 0.0322(7) Uani 1 1 d . . .
C41 C 0.7274(4) 0.0636(3) 0.17030(16) 0.0338(7) Uani 1 1 d . . .
C42 C 0.8288(4) -0.0014(3) 0.13666(17) 0.0386(8) Uani 1 1 d . . .
H42 H 0.8908 0.0272 0.1128 0.051 Uiso 1 1 calc R . .
C43 C 0.8441(4) -0.1063(3) 0.13609(17) 0.0374(8) Uani 1 1 d . . .
C44 C 0.7504(4) -0.1473(3) 0.17212(17) 0.0367(8) Uani 1 1 d . . .
H44 H 0.7566 -0.2168 0.1734 0.049 Uiso 1 1 calc R . .
C45 C 0.6484(4) -0.0856(3) 0.20598(16) 0.0353(8) Uani 1 1 d . . .
H45 H 0.5873 -0.1155 0.2295 0.047 Uiso 1 1 calc R . .
C46 C 0.7192(4) 0.1779(3) 0.16946(18) 0.0395(8) Uani 1 1 d . . .
C47 C 0.6009(4) 0.2351(3) 0.1505(2) 0.0466(10) Uani 1 1 d . . .
H47a H 0.5990 0.2115 0.1128 0.070 Uiso 1 1 calc R . .
H47b H 0.6001 0.3060 0.1474 0.070 Uiso 1 1 calc R . .
H47c H 0.5295 0.2235 0.1793 0.070 Uiso 1 1 calc R . .
C48 C 0.7196(4) 0.2112(3) 0.2313(2) 0.0458(10) Uani 1 1 d . . .
H48a H 0.6573 0.1862 0.2602 0.069 Uiso 1 1 calc R . .
H48b H 0.7020 0.2836 0.2321 0.069 Uiso 1 1 calc R . .
H48c H 0.7997 0.1845 0.2401 0.069 Uiso 1 1 calc R . .
C49 C 0.8317(5) 0.2090(4) 0.1265(3) 0.0611(14) Uani 1 1 d . . .
H49a H 0.9063 0.1791 0.1399 0.092 Uiso 1 1 calc R . .
H49b H 0.8204 0.2813 0.1256 0.092 Uiso 1 1 calc R . .
H49c H 0.8380 0.1860 0.0876 0.092 Uiso 1 1 calc R . .
C50 C 0.9577(5) -0.1715(3) 0.0966(2) 0.0536(12) Uani 1 1 d . . .
C51 C 0.9514(9) -0.1485(5) 0.0319(3) 0.114(3) Uani 1 1 d . . .
H51a H 0.9750 -0.0852 0.0199 0.171 Uiso 1 1 calc R . .
H51b H 0.8681 -0.1444 0.0275 0.171 Uiso 1 1 calc R . .
H51c H 1.0071 -0.2013 0.0077 0.171 Uiso 1 1 calc R . .
C52 C 1.0718(6) -0.1476(8) 0.1056(7) 0.210(8) Uani 1 1 d . . .
H52a H 1.0758 -0.1588 0.1465 0.315 Uiso 1 1 calc R . .
H52b H 1.0722 -0.0781 0.0948 0.315 Uiso 1 1 calc R . .
H52c H 1.1424 -0.1902 0.0815 0.315 Uiso 1 1 calc R . .
C53 C 0.9582(6) -0.2836(4) 0.1052(3) 0.0718(16) Uani 1 1 d . . .
H53a H 1.0421 -0.3219 0.0951 0.108 Uiso 1 1 calc R . .
H53b H 0.9105 -0.3023 0.0800 0.108 Uiso 1 1 calc R . .
H53c H 0.9222 -0.2974 0.1457 0.108 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 O4 2.284(3) . ?
Ce1 O2 2.306(2) . ?
Ce1 O3 2.377(2) . ?
Ce1 O1 2.380(2) . ?
Ce1 N1 2.784(3) . ?
Ce1 N5 2.810(3) . ?
Ce1 N3 2.817(3) . ?
Ce1 K1 3.8586(10) . ?
K1 O1 2.629(3) . ?
K1 O3 2.730(3) . ?
K1 N6 2.798(4) . ?
K1 N2 2.923(4) . ?
K1 C1 3.346(4) . ?
K1 C27 3.506(4) . ?
O1 C1 1.331(4) . ?
O2 C14 1.313(4) . ?
O3 C27 1.331(4) . ?
O4 C40 1.326(4) . ?
N1 C9 1.473(5) . ?
N1 C8 1.473(5) . ?
N1 C7 1.478(5) . ?
N2 C13 1.461(6) . ?
N2 C12 1.464(6) . ?
N2 C11 1.469(7) . ?
N3 C21 1.469(5) . ?
N3 C20 1.472(5) . ?
N3 C22 1.474(5) . ?
N4 C24 1.449(5) . ?
N4 C26 1.460(6) . ?
N4 C25 1.476(7) . ?
N5 C35 1.472(5) . ?
N5 C33 1.472(5) . ?
N5 C34 1.482(4) . ?
N6 C39 1.454(6) . ?
N6 C38 1.457(8) . ?
N6 C37 1.463(6) . ?
C1 C2 1.397(5) . ?
C1 C6 1.425(5) . ?
C2 C3 1.394(5) . ?
C2 C7 1.504(5) . ?
C3 C4 1.409(6) . ?
C4 C5 1.359(7) . ?
C4 C10 1.523(6) . ?
C5 C6 1.392(6) . ?
C6 C11 1.502(7) . ?
C14 C15 1.402(5) . ?
C14 C19 1.432(5) . ?
C15 C16 1.384(5) . ?
C15 C20 1.511(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.381(5) . ?
C17 C23 1.507(5) . ?
C18 C19 1.391(5) . ?
C19 C24 1.512(5) . ?
C27 C32 1.414(5) . ?
C27 C28 1.415(5) . ?
C28 C29 1.393(5) . ?
C28 C33 1.504(5) . ?
C29 C30 1.377(7) . ?
C30 C31 1.386(7) . ?
C30 C36 1.511(6) . ?
C31 C32 1.396(5) . ?
C32 C37 1.507(5) . ?
C40 C45 1.407(5) . ?
C40 C41 1.432(5) . ?
C41 C42 1.394(5) . ?
C41 C46 1.533(5) . ?
C42 C43 1.397(5) . ?
C43 C44 1.389(5) . ?
C43 C50 1.533(5) . ?
C44 C45 1.379(5) . ?
C46 C47 1.531(6) . ?
C46 C48 1.537(6) . ?
C46 C49 1.548(6) . ?
C50 C52 1.463(9) . ?
C50 C53 1.520(7) . ?
C50 C51 1.526(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ce1 O2 110.29(10) . . ?
O4 Ce1 O3 91.47(9) . . ?
O2 Ce1 O3 135.19(8) . . ?
O4 Ce1 O1 93.98(10) . . ?
O2 Ce1 O1 136.08(9) . . ?
O3 Ce1 O1 77.21(8) . . ?
O4 Ce1 N1 167.10(10) . . ?
O2 Ce1 N1 80.97(9) . . ?
O3 Ce1 N1 84.20(9) . . ?
O1 Ce1 N1 73.23(9) . . ?
O4 Ce1 N5 83.57(9) . . ?
O2 Ce1 N5 73.58(8) . . ?
O3 Ce1 N5 70.51(8) . . ?
O1 Ce1 N5 147.52(9) . . ?
N1 Ce1 N5 106.26(9) . . ?
O4 Ce1 N3 84.67(9) . . ?
O2 Ce1 N3 70.55(8) . . ?
O3 Ce1 N3 152.79(8) . . ?
O1 Ce1 N3 76.21(9) . . ?
N1 Ce1 N3 93.61(9) . . ?
N5 Ce1 N3 135.30(9) . . ?
O4 Ce1 K1 72.29(7) . . ?
O2 Ce1 K1 177.32(7) . . ?
O3 Ce1 K1 44.50(6) . . ?
O1 Ce1 K1 42.03(7) . . ?
N1 Ce1 K1 96.38(7) . . ?
N5 Ce1 K1 107.75(6) . . ?
N3 Ce1 K1 109.30(6) . . ?
O1 K1 O3 67.24(8) . . ?
O1 K1 N6 111.24(11) . . ?
O3 K1 N6 74.42(10) . . ?
O1 K1 N2 73.12(10) . . ?
O3 K1 N2 140.35(11) . . ?
N6 K1 N2 121.15(11) . . ?
O1 K1 C1 21.79(8) . . ?
O3 K1 C1 80.27(8) . . ?
N6 K1 C1 100.07(11) . . ?
N2 K1 C1 61.86(10) . . ?
O1 K1 C27 87.03(8) . . ?
O3 K1 C27 20.13(7) . . ?
N6 K1 C27 61.50(10) . . ?
N2 K1 C27 159.62(11) . . ?
C1 K1 C27 97.89(9) . . ?
O1 K1 Ce1 37.31(5) . . ?
O3 K1 Ce1 37.61(5) . . ?
N6 K1 Ce1 107.64(9) . . ?
N2 K1 Ce1 106.03(9) . . ?
C1 K1 Ce1 57.53(6) . . ?
C27 K1 Ce1 56.99(6) . . ?
C1 O1 Ce1 139.1(2) . . ?
C1 O1 K1 111.1(2) . . ?
Ce1 O1 K1 100.66(9) . . ?
C14 O2 Ce1 143.4(2) . . ?
C27 O3 Ce1 142.5(2) . . ?
C27 O3 K1 114.9(2) . . ?
Ce1 O3 K1 97.89(8) . . ?
C40 O4 Ce1 155.4(2) . . ?
C9 N1 C8 108.2(3) . . ?
C9 N1 C7 110.9(3) . . ?
C8 N1 C7 107.7(3) . . ?
C9 N1 Ce1 121.1(2) . . ?
C8 N1 Ce1 99.4(2) . . ?
C7 N1 Ce1 108.4(2) . . ?
C13 N2 C12 109.5(4) . . ?
C13 N2 C11 109.4(4) . . ?
C12 N2 C11 111.9(4) . . ?
C13 N2 K1 113.8(3) . . ?
C12 N2 K1 102.4(3) . . ?
C11 N2 K1 109.7(2) . . ?
C21 N3 C20 110.4(3) . . ?
C21 N3 C22 108.2(3) . . ?
C20 N3 C22 107.8(3) . . ?
C21 N3 Ce1 117.3(2) . . ?
C20 N3 Ce1 109.1(2) . . ?
C22 N3 Ce1 103.5(2) . . ?
C24 N4 C26 109.8(4) . . ?
C24 N4 C25 109.3(4) . . ?
C26 N4 C25 110.9(4) . . ?
C35 N5 C33 110.5(3) . . ?
C35 N5 C34 107.8(3) . . ?
C33 N5 C34 107.7(3) . . ?
C35 N5 Ce1 117.4(2) . . ?
C33 N5 Ce1 107.7(2) . . ?
C34 N5 Ce1 105.3(2) . . ?
C39 N6 C38 108.8(5) . . ?
C39 N6 C37 109.1(4) . . ?
C38 N6 C37 110.0(4) . . ?
C39 N6 K1 100.1(3) . . ?
C38 N6 K1 118.1(5) . . ?
C37 N6 K1 110.0(2) . . ?
O1 C1 C2 121.0(3) . . ?
O1 C1 C6 120.5(4) . . ?
C2 C1 C6 118.5(3) . . ?
O1 C1 K1 47.14(17) . . ?
C2 C1 K1 119.5(2) . . ?
C6 C1 K1 99.3(2) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C7 119.2(4) . . ?
C1 C2 C7 120.4(3) . . ?
C2 C3 C4 121.5(4) . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C10 123.5(4) . . ?
C3 C4 C10 119.3(5) . . ?
C4 C5 C6 124.0(4) . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C11 120.2(4) . . ?
C1 C6 C11 121.4(4) . . ?
N1 C7 C2 116.1(3) . . ?
N2 C11 C6 114.5(3) . . ?
O2 C14 C15 122.7(3) . . ?
O2 C14 C19 120.8(3) . . ?
C15 C14 C19 116.5(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 C20 119.5(3) . . ?
C14 C15 C20 118.8(3) . . ?
C15 C16 C17 121.9(3) . . ?
C18 C17 C16 117.0(3) . . ?
C18 C17 C23 121.4(4) . . ?
C16 C17 C23 121.6(3) . . ?
C17 C18 C19 123.0(3) . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 C24 121.4(3) . . ?
C14 C19 C24 118.8(3) . . ?
N3 C20 C15 113.9(3) . . ?
N4 C24 C19 114.3(3) . . ?
O3 C27 C32 120.7(3) . . ?
O3 C27 C28 121.0(3) . . ?
C32 C27 C28 118.3(3) . . ?
O3 C27 K1 44.93(17) . . ?
C32 C27 K1 93.9(2) . . ?
C28 C27 K1 132.2(3) . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 C33 119.4(3) . . ?
C27 C28 C33 121.1(3) . . ?
C30 C29 C28 123.0(4) . . ?
C29 C30 C31 117.1(4) . . ?
C29 C30 C36 122.1(5) . . ?
C31 C30 C36 120.7(5) . . ?
C30 C31 C32 122.8(4) . . ?
C31 C32 C27 119.3(4) . . ?
C31 C32 C37 119.5(4) . . ?
C27 C32 C37 121.1(3) . . ?
N5 C33 C28 113.9(3) . . ?
N6 C37 C32 114.8(4) . . ?
O4 C40 C45 119.7(3) . . ?
O4 C40 C41 123.7(3) . . ?
C45 C40 C41 116.6(3) . . ?
C42 C41 C40 117.8(3) . . ?
C42 C41 C46 121.6(3) . . ?
C40 C41 C46 120.6(3) . . ?
C41 C42 C43 124.9(4) . . ?
C44 C43 C42 116.6(3) . . ?
C44 C43 C50 122.3(4) . . ?
C42 C43 C50 121.2(4) . . ?
C45 C44 C43 120.4(4) . . ?
C44 C45 C40 123.7(3) . . ?
C47 C46 C41 110.5(3) . . ?
C47 C46 C48 109.7(3) . . ?
C41 C46 C48 109.7(3) . . ?
C47 C46 C49 108.0(4) . . ?
C41 C46 C49 112.2(3) . . ?
C48 C46 C49 106.6(4) . . ?
C52 C50 C53 112.4(7) . . ?
C52 C50 C51 108.1(8) . . ?
C53 C50 C51 104.7(5) . . ?
C52 C50 C43 110.2(4) . . ?
C53 C50 C43 112.2(4) . . ?
C51 C50 C43 109.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.112

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 0.500 0.450 1.000 800 191 ' '
2 0.247 0.863 0.555 19 2 ' '
3 0.216 0.890 0.663 7 1 ' '
4 0.752 0.137 0.445 20 2 ' '
5 0.784 0.110 0.337 6 0 ' '
####################################################################### 
# 
# 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_Ce(OPh)-UP4349
_database_code_depnum_ccdc_archive 'CCDC 1057838'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H68 Ce K N6 O4'
_chemical_formula_weight         936.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n     '
_symmetry_Int_Tables_number      14


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

_cell_length_a                   11.7314(12)
_cell_length_b                   16.3110(15)
_cell_length_c                   24.948(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.884(5)
_cell_angle_gamma                90.00
_cell_volume                     4728.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_description       plate

_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6280
_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            180529
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         27.52
_reflns_number_total             10861
_reflns_number_gt                9637
_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)+(0.0331P)²+2.6751P] 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         10861
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.337692(10) 0.346709(7) 0.304330(4) 0.01933(4) Uani 1 1 d . . .
K1 K 0.14945(4) 0.30111(3) 0.403806(18) 0.02487(10) Uani 1 1 d . . .
O1 O 0.37771(13) 0.29040(9) 0.39144(5) 0.0232(3) Uani 1 1 d . . .
O2 O 0.20466(13) 0.42935(9) 0.34310(6) 0.0243(3) Uani 1 1 d . . .
O3 O 0.18259(13) 0.25607(9) 0.30065(6) 0.0240(3) Uani 1 1 d . . .
O4 O 0.46819(14) 0.38055(11) 0.24562(6) 0.0315(4) Uani 1 1 d . . .
N1 N 0.29224(19) 0.30237(13) 0.50752(7) 0.0326(4) Uani 1 1 d . . .
N2 N 0.47071(16) 0.20961(11) 0.29854(7) 0.0252(4) Uani 1 1 d . . .
N3 N -0.04689(17) 0.40905(12) 0.38464(8) 0.0296(4) Uani 1 1 d . . .
N4 N 0.44644(16) 0.47808(11) 0.35571(7) 0.0266(4) Uani 1 1 d . . .
N5 N 0.19336(17) 0.36584(11) 0.20859(7) 0.0247(4) Uani 1 1 d . . .
N6 N 0.0602(2) 0.14110(12) 0.39195(8) 0.0352(5) Uani 1 1 d . . .
C1 C 0.43656(19) 0.23209(14) 0.41994(8) 0.0239(4) Uani 1 1 d . . .
C2 C 0.4639(2) 0.23784(15) 0.47665(9) 0.0296(5) Uani 1 1 d . . .
C3 C 0.5337(3) 0.17868(17) 0.50509(10) 0.0414(6) Uani 1 1 d . . .
H3 H 0.5517 0.1841 0.5424 0.055 Uiso 1 1 calc R . .
C4 C 0.5772(3) 0.11230(19) 0.48006(11) 0.0483(7) Uani 1 1 d . . .
C5 C 0.5440(2) 0.10422(16) 0.42452(10) 0.0394(6) Uani 1 1 d . . .
H5 H 0.5695 0.0590 0.4068 0.052 Uiso 1 1 calc R . .
C6 C 0.4740(2) 0.16146(14) 0.39462(9) 0.0278(5) Uani 1 1 d . . .
C7 C 0.4168(2) 0.30808(15) 0.50599(9) 0.0311(5) Uani 1 1 d . . .
H7a H 0.4562 0.3099 0.5428 0.041 Uiso 1 1 calc R . .
H7b H 0.4330 0.3590 0.4884 0.041 Uiso 1 1 calc R . .
C8 C 0.2667(3) 0.23460(19) 0.54245(11) 0.0511(8) Uani 1 1 d . . .
H8a H 0.3052 0.2436 0.5785 0.077 Uiso 1 1 calc R . .
H8b H 0.2931 0.1841 0.5287 0.077 Uiso 1 1 calc R . .
H8c H 0.1852 0.2317 0.5431 0.077 Uiso 1 1 calc R . .
C9 C 0.2490(3) 0.37887(18) 0.52702(11) 0.0457(7) Uani 1 1 d . . .
H9a H 0.1674 0.3746 0.5272 0.069 Uiso 1 1 calc R . .
H9b H 0.2647 0.4229 0.5036 0.069 Uiso 1 1 calc R . .
H9c H 0.2862 0.3895 0.5631 0.069 Uiso 1 1 calc R . .
C10 C 0.6565(4) 0.0504(2) 0.51134(14) 0.0724(12) Uani 1 1 d . . .
H10a H 0.6478 0.0530 0.5490 0.109 Uiso 1 1 calc R . .
H10b H 0.7348 0.0626 0.5070 0.109 Uiso 1 1 calc R . .
H10c H 0.6373 -0.0037 0.4978 0.109 Uiso 1 1 calc R . .
C11 C 0.4358(2) 0.14592(14) 0.33548(9) 0.0277(5) Uani 1 1 d . . .
H11a H 0.4669 0.0936 0.3259 0.037 Uiso 1 1 calc R . .
H11b H 0.3526 0.1414 0.3296 0.037 Uiso 1 1 calc R . .
C12 C 0.5954(2) 0.22430(16) 0.30944(10) 0.0331(5) Uani 1 1 d . . .
H12a H 0.6357 0.1739 0.3057 0.050 Uiso 1 1 calc R . .
H12b H 0.6149 0.2448 0.3456 0.050 Uiso 1 1 calc R . .
H12c H 0.6170 0.2638 0.2841 0.050 Uiso 1 1 calc R . .
C13 C 0.4404(2) 0.18059(16) 0.24274(9) 0.0339(5) Uani 1 1 d . . .
H13a H 0.4616 0.2213 0.2181 0.051 Uiso 1 1 calc R . .
H13b H 0.3590 0.1709 0.2356 0.051 Uiso 1 1 calc R . .
H13c H 0.4809 0.1305 0.2379 0.051 Uiso 1 1 calc R . .
C14 C 0.18881(19) 0.49772(13) 0.37008(8) 0.0229(4) Uani 1 1 d . . .
C15 C 0.0770(2) 0.52858(14) 0.37264(8) 0.0266(5) Uani 1 1 d . . .
C16 C 0.0640(2) 0.60314(14) 0.39879(9) 0.0311(5) Uani 1 1 d . . .
H16 H -0.0099 0.6240 0.3986 0.041 Uiso 1 1 calc R . .
C17 C 0.1556(2) 0.64708(15) 0.42487(10) 0.0349(6) Uani 1 1 d . . .
C18 C 0.2653(2) 0.61378(14) 0.42484(9) 0.0313(5) Uani 1 1 d . . .
H18 H 0.3285 0.6415 0.4429 0.042 Uiso 1 1 calc R . .
C19 C 0.2833(2) 0.54042(13) 0.39866(8) 0.0252(4) Uani 1 1 d . . .
C20 C -0.0262(2) 0.47887(15) 0.34977(9) 0.0296(5) Uani 1 1 d . . .
H20a H -0.0936 0.5140 0.3452 0.039 Uiso 1 1 calc R . .
H20b H -0.0149 0.4585 0.3143 0.039 Uiso 1 1 calc R . .
C21 C -0.0818(3) 0.43810(18) 0.43534(10) 0.0437(6) Uani 1 1 d . . .
H21a H -0.1519 0.4689 0.4278 0.066 Uiso 1 1 calc R . .
H21b H -0.0225 0.4725 0.4538 0.066 Uiso 1 1 calc R . .
H21c H -0.0939 0.3920 0.4578 0.066 Uiso 1 1 calc R . .
C22 C -0.1371(2) 0.35637(17) 0.35674(12) 0.0425(6) Uani 1 1 d . . .
H22a H -0.1516 0.3118 0.3800 0.064 Uiso 1 1 calc R . .
H22b H -0.1125 0.3350 0.3243 0.064 Uiso 1 1 calc R . .
H22c H -0.2062 0.3877 0.3475 0.064 Uiso 1 1 calc R . .
C23 C 0.1407(3) 0.72741(16) 0.45380(12) 0.0459(7) Uani 1 1 d . . .
H23a H 0.0601 0.7392 0.4525 0.069 Uiso 1 1 calc R . .
H23b H 0.1770 0.7708 0.4364 0.069 Uiso 1 1 calc R . .
H23c H 0.1754 0.7231 0.4908 0.069 Uiso 1 1 calc R . .
C24 C 0.4005(2) 0.50208(15) 0.40564(9) 0.0288(5) Uani 1 1 d . . .
H24a H 0.4541 0.5403 0.4253 0.038 Uiso 1 1 calc R . .
H24b H 0.3983 0.4536 0.4280 0.038 Uiso 1 1 calc R . .
C25 C 0.4483(3) 0.54854(16) 0.31931(11) 0.0432(6) Uani 1 1 d . . .
H25a H 0.4948 0.5913 0.3374 0.065 Uiso 1 1 calc R . .
H25b H 0.3713 0.5683 0.3092 0.065 Uiso 1 1 calc R . .
H25c H 0.4800 0.5321 0.2875 0.065 Uiso 1 1 calc R . .
C26 C 0.5637(2) 0.44590(18) 0.37142(12) 0.0420(6) Uani 1 1 d . . .
H26a H 0.5926 0.4247 0.3400 0.063 Uiso 1 1 calc R . .
H26b H 0.5618 0.4028 0.3975 0.063 Uiso 1 1 calc R . .
H26c H 0.6129 0.4892 0.3870 0.063 Uiso 1 1 calc R . .
C27 C 0.07590(18) 0.24085(13) 0.27734(8) 0.0217(4) Uani 1 1 d . . .
C28 C 0.02034(19) 0.29251(13) 0.23609(8) 0.0228(4) Uani 1 1 d . . .
C29 C -0.08884(19) 0.27210(14) 0.21014(8) 0.0260(4) Uani 1 1 d . . .
H29 H -0.1231 0.3058 0.1824 0.035 Uiso 1 1 calc R . .
C30 C -0.14835(19) 0.20360(15) 0.22401(8) 0.0275(5) Uani 1 1 d . . .
C31 C -0.0956(2) 0.15540(14) 0.26612(9) 0.0271(5) Uani 1 1 d . . .
H31 H -0.1349 0.1101 0.2769 0.036 Uiso 1 1 calc R . .
C32 C 0.01431(19) 0.17255(13) 0.29286(8) 0.0238(4) Uani 1 1 d . . .
C33 C 0.0740(2) 0.37155(14) 0.22108(9) 0.0261(4) Uani 1 1 d . . .
H33a H 0.0263 0.3943 0.1898 0.035 Uiso 1 1 calc R . .
H33b H 0.0729 0.4099 0.2507 0.035 Uiso 1 1 calc R . .
C34 C 0.2248(2) 0.44619(15) 0.18833(10) 0.0358(5) Uani 1 1 d . . .
H34a H 0.3027 0.4444 0.1805 0.054 Uiso 1 1 calc R . .
H34b H 0.2184 0.4873 0.2153 0.054 Uiso 1 1 calc R . .
H34c H 0.1740 0.4594 0.1560 0.054 Uiso 1 1 calc R . .
C35 C 0.2007(2) 0.30238(16) 0.16741(9) 0.0335(5) Uani 1 1 d . . .
H35a H 0.1524 0.3172 0.1346 0.050 Uiso 1 1 calc R . .
H35b H 0.1757 0.2509 0.1803 0.050 Uiso 1 1 calc R . .
H35c H 0.2789 0.2976 0.1604 0.050 Uiso 1 1 calc R . .
C36 C -0.2634(2) 0.18036(19) 0.19261(10) 0.0388(6) Uani 1 1 d . . .
H36a H -0.3092 0.2288 0.1848 0.058 Uiso 1 1 calc R . .
H36b H -0.3026 0.1433 0.2138 0.058 Uiso 1 1 calc R . .
H36c H -0.2515 0.1543 0.1593 0.058 Uiso 1 1 calc R . .
C37 C 0.0703(2) 0.11488(14) 0.33612(9) 0.0295(5) Uani 1 1 d . . .
H37a H 0.0356 0.0611 0.3301 0.039 Uiso 1 1 calc R . .
H37b H 0.1512 0.1097 0.3324 0.039 Uiso 1 1 calc R . .
C38 C -0.0586(3) 0.13393(18) 0.40290(11) 0.0453(7) Uani 1 1 d . . .
H38a H -0.0820 0.0775 0.4000 0.068 Uiso 1 1 calc R . .
H38b H -0.1079 0.1661 0.3771 0.068 Uiso 1 1 calc R . .
H38c H -0.0639 0.1535 0.4388 0.068 Uiso 1 1 calc R . .
C39 C 0.1354(3) 0.08970(19) 0.42954(12) 0.0563(8) Uani 1 1 d . . .
H39a H 0.1261 0.1039 0.4660 0.084 Uiso 1 1 calc R . .
H39b H 0.2140 0.0984 0.4242 0.084 Uiso 1 1 calc R . .
H39c H 0.1156 0.0331 0.4231 0.084 Uiso 1 1 calc R . .
C40 C 0.5422(2) 0.39520(14) 0.21119(9) 0.0297(5) Uani 1 1 d . . .
C41 C 0.5170(2) 0.37510(17) 0.15607(10) 0.0378(6) Uani 1 1 d . . .
H41 H 0.4472 0.3501 0.1435 0.050 Uiso 1 1 calc R . .
C42 C 0.5941(3) 0.39170(18) 0.12002(11) 0.0464(7) Uani 1 1 d . . .
H42 H 0.5745 0.3782 0.0837 0.062 Uiso 1 1 calc R . .
C43 C 0.6985(3) 0.42756(17) 0.13676(12) 0.0472(7) Uani 1 1 d . . .
H43 H 0.7496 0.4385 0.1123 0.063 Uiso 1 1 calc R . .
C44 C 0.7262(2) 0.44711(17) 0.19105(13) 0.0439(7) Uani 1 1 d . . .
H44 H 0.7970 0.4711 0.2032 0.058 Uiso 1 1 calc R . .
C45 C 0.6499(2) 0.43142(16) 0.22752(11) 0.0356(5) Uani 1 1 d . . .
H45 H 0.6705 0.4452 0.2637 0.047 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 O4 2.3256(15) . ?
Ce1 O3 2.3365(15) . ?
Ce1 O1 2.3467(14) . ?
Ce1 O2 2.3669(14) . ?
Ce1 N4 2.7229(19) . ?
Ce1 N2 2.7421(18) . ?
Ce1 N5 2.7496(19) . ?
K1 O2 2.7126(16) . ?
K1 O1 2.7428(16) . ?
K1 O3 2.7548(15) . ?
K1 N6 2.813(2) . ?
K1 N1 2.883(2) . ?
K1 N3 2.886(2) . ?
K1 C1 3.522(2) . ?
O1 C1 1.324(3) . ?
O2 C14 1.329(3) . ?
O3 C27 1.329(3) . ?
O4 C40 1.324(3) . ?
N1 C9 1.456(3) . ?
N1 C8 1.464(3) . ?
N1 C7 1.470(3) . ?
N2 C13 1.467(3) . ?
N2 C12 1.470(3) . ?
N2 C11 1.483(3) . ?
N3 C21 1.461(3) . ?
N3 C22 1.463(3) . ?
N3 C20 1.473(3) . ?
N4 C25 1.467(3) . ?
N4 C26 1.474(3) . ?
N4 C24 1.477(3) . ?
N5 C35 1.469(3) . ?
N5 C34 1.470(3) . ?
N5 C33 1.478(3) . ?
N6 C39 1.461(3) . ?
N6 C38 1.461(4) . ?
N6 C37 1.477(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.393(4) . ?
C4 C10 1.516(4) . ?
C5 C6 1.391(3) . ?
C6 C11 1.504(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.416(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.503(3) . ?
C16 C17 1.379(4) . ?
C17 C18 1.397(4) . ?
C17 C23 1.518(3) . ?
C18 C19 1.393(3) . ?
C19 C24 1.499(3) . ?
C27 C32 1.411(3) . ?
C27 C28 1.418(3) . ?
C28 C29 1.394(3) . ?
C28 C33 1.505(3) . ?
C29 C30 1.386(3) . ?
C30 C31 1.388(3) . ?
C30 C36 1.513(3) . ?
C31 C32 1.397(3) . ?
C32 C37 1.512(3) . ?
C40 C45 1.403(4) . ?
C40 C41 1.405(3) . ?
C41 C42 1.386(4) . ?
C42 C43 1.370(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.385(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
O4 Ce1 O3 134.57(6) . . ?
O4 Ce1 O1 127.64(6) . . ?
O3 Ce1 O1 81.06(5) . . ?
O4 Ce1 O2 130.55(6) . . ?
O3 Ce1 O2 79.80(5) . . ?
O1 Ce1 O2 84.48(5) . . ?
O4 Ce1 N4 78.65(6) . . ?
O3 Ce1 N4 145.95(5) . . ?
O1 Ce1 N4 81.42(5) . . ?
O2 Ce1 N4 69.64(5) . . ?
O4 Ce1 N2 74.44(6) . . ?
O3 Ce1 N2 85.85(5) . . ?
O1 Ce1 N2 71.74(5) . . ?
O2 Ce1 N2 153.89(5) . . ?
N4 Ce1 N2 115.68(6) . . ?
O4 Ce1 N5 78.82(6) . . ?
O3 Ce1 N5 69.77(5) . . ?
O1 Ce1 N5 150.46(5) . . ?
O2 Ce1 N5 85.89(5) . . ?
N4 Ce1 N5 120.84(6) . . ?
N2 Ce1 N5 109.51(5) . . ?
O2 K1 O1 71.02(5) . . ?
O2 K1 O3 66.98(4) . . ?
O1 K1 O3 67.22(4) . . ?
O2 K1 N6 140.43(5) . . ?
O1 K1 N6 106.51(6) . . ?
O3 K1 N6 75.67(5) . . ?
O2 K1 N1 109.98(5) . . ?
O1 K1 N1 69.23(5) . . ?
O3 K1 N1 134.53(5) . . ?
N6 K1 N1 105.25(6) . . ?
O2 K1 N3 71.54(5) . . ?
O1 K1 N3 142.13(5) . . ?
O3 K1 N3 102.69(5) . . ?
N6 K1 N3 105.75(6) . . ?
N1 K1 N3 119.77(6) . . ?
O2 K1 C1 90.71(5) . . ?
O1 K1 C1 19.83(5) . . ?
O3 K1 C1 76.48(5) . . ?
N6 K1 C1 92.97(6) . . ?
N1 K1 C1 58.05(5) . . ?
N3 K1 C1 160.54(6) . . ?
C1 O1 Ce1 143.33(13) . . ?
C1 O1 K1 115.51(13) . . ?
Ce1 O1 K1 90.28(5) . . ?
C14 O2 Ce1 146.19(14) . . ?
C14 O2 K1 107.68(12) . . ?
Ce1 O2 K1 90.59(5) . . ?
C27 O3 Ce1 144.78(13) . . ?
C27 O3 K1 102.32(11) . . ?
Ce1 O3 K1 90.20(5) . . ?
C40 O4 Ce1 176.57(16) . . ?
C9 N1 C8 109.8(2) . . ?
C9 N1 C7 110.4(2) . . ?
C8 N1 C7 110.4(2) . . ?
C9 N1 K1 96.87(16) . . ?
C8 N1 K1 112.82(17) . . ?
C7 N1 K1 115.75(12) . . ?
C13 N2 C12 109.47(18) . . ?
C13 N2 C11 108.19(18) . . ?
C12 N2 C11 110.58(18) . . ?
C13 N2 Ce1 104.34(14) . . ?
C12 N2 Ce1 114.60(14) . . ?
C11 N2 Ce1 109.33(13) . . ?
C21 N3 C22 109.4(2) . . ?
C21 N3 C20 110.42(19) . . ?
C22 N3 C20 109.9(2) . . ?
C21 N3 K1 111.50(16) . . ?
C22 N3 K1 103.24(15) . . ?
C20 N3 K1 112.14(13) . . ?
C25 N4 C26 110.6(2) . . ?
C25 N4 C24 110.66(19) . . ?
C26 N4 C24 107.80(18) . . ?
C25 N4 Ce1 111.77(15) . . ?
C26 N4 Ce1 101.81(14) . . ?
C24 N4 Ce1 113.83(13) . . ?
C35 N5 C34 110.24(18) . . ?
C35 N5 C33 109.87(18) . . ?
C34 N5 C33 107.84(18) . . ?
C35 N5 Ce1 116.05(14) . . ?
C34 N5 Ce1 104.25(14) . . ?
C33 N5 Ce1 108.19(12) . . ?
C39 N6 C38 110.0(2) . . ?
C39 N6 C37 108.6(2) . . ?
C38 N6 C37 110.8(2) . . ?
C39 N6 K1 106.35(17) . . ?
C38 N6 K1 113.92(16) . . ?
C37 N6 K1 106.92(14) . . ?
O1 C1 C2 121.42(19) . . ?
O1 C1 C6 121.13(19) . . ?
C2 C1 C6 117.4(2) . . ?
O1 C1 K1 44.66(10) . . ?
C2 C1 K1 100.14(14) . . ?
C6 C1 K1 124.10(15) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 120.6(2) . . ?
C1 C2 C7 119.4(2) . . ?
C4 C3 C2 122.7(2) . . ?
C3 C4 C5 117.0(2) . . ?
C3 C4 C10 121.9(3) . . ?
C5 C4 C10 121.1(3) . . ?
C6 C5 C4 122.3(2) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C11 119.2(2) . . ?
C1 C6 C11 120.5(2) . . ?
N1 C7 C2 113.4(2) . . ?
N2 C11 C6 114.92(19) . . ?
O2 C14 C15 121.1(2) . . ?
O2 C14 C19 120.91(19) . . ?
C15 C14 C19 117.9(2) . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 C20 120.8(2) . . ?
C14 C15 C20 119.6(2) . . ?
C17 C16 C15 123.0(2) . . ?
C16 C17 C18 117.2(2) . . ?
C16 C17 C23 122.7(2) . . ?
C18 C17 C23 120.2(3) . . ?
C19 C18 C17 122.2(2) . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 C24 120.0(2) . . ?
C14 C19 C24 119.69(19) . . ?
N3 C20 C15 112.48(18) . . ?
N4 C24 C19 116.62(19) . . ?
O3 C27 C32 120.97(19) . . ?
O3 C27 C28 121.21(19) . . ?
C32 C27 C28 117.83(19) . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 C33 118.58(19) . . ?
C27 C28 C33 121.57(19) . . ?
C30 C29 C28 122.6(2) . . ?
C29 C30 C31 117.3(2) . . ?
C29 C30 C36 121.1(2) . . ?
C31 C30 C36 121.5(2) . . ?
C30 C31 C32 122.3(2) . . ?
C31 C32 C27 120.1(2) . . ?
C31 C32 C37 119.9(2) . . ?
C27 C32 C37 119.9(2) . . ?
N5 C33 C28 116.07(18) . . ?
N6 C37 C32 114.20(19) . . ?
O4 C40 C45 122.1(2) . . ?
O4 C40 C41 121.6(2) . . ?
C45 C40 C41 116.3(2) . . ?
C42 C41 C40 121.4(3) . . ?
C43 C42 C41 121.4(3) . . ?
C42 C43 C44 118.4(2) . . ?
C45 C44 C43 120.9(3) . . ?
C44 C45 C40 121.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_Ce(Odipp)2-UP4386
_database_code_depnum_ccdc_archive 'CCDC 1057839'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H84 Ce K N4 O4'
_chemical_formula_weight         1068.50

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'
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'
K K 0.2009 0.2494 '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           monoclinic
_symmetry_space_group_name_H-M   'C 2/c      '
_symmetry_Int_Tables_number      15

loop_
_symmetry_equiv_pos_as_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                   26.329(3)
_cell_length_b                   14.3707(13)
_cell_length_c                   33.138(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.328(5)
_cell_angle_gamma                90.00
_cell_volume                     11832(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_exptl_crystal_description       plate

_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4504
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6917
_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            103008
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.56
_reflns_number_total             13642
_reflns_number_gt                11391
_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)+(0.0240P)²+72.9424P] 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         13642
_refine_ls_number_parameters     608
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1386
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_restrained_S_all      1.291
_refine_ls_shift/su_max          0.048
_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 0.581819(11) 0.138111(18) 0.136187(8) 0.03481(8) Uani 1 1 d . . .
K1 K 0.70391(5) 0.27856(10) 0.17859(4) 0.0579(3) Uani 1 1 d . . .
O1 O 0.59488(14) 0.2990(2) 0.14766(11) 0.0428(8) Uani 1 1 d . . .
O2 O 0.66001(14) 0.1541(2) 0.12164(10) 0.0437(8) Uani 1 1 d . . .
O3 O 0.62992(13) 0.1232(2) 0.20717(10) 0.0415(8) Uani 1 1 d . . .
O4 O 0.55655(15) -0.0081(2) 0.11235(10) 0.0447(8) Uani 1 1 d . . .
N1 N 0.6822(2) 0.4602(4) 0.14681(18) 0.0695(15) Uani 1 1 d . . .
N2 N 0.50076(16) 0.2030(3) 0.16410(13) 0.0380(9) Uani 1 1 d . . .
N3 N 0.55307(17) 0.1829(3) 0.05237(12) 0.0442(10) Uani 1 1 d . . .
N4 N 0.78764(19) 0.1619(3) 0.16661(15) 0.0533(11) Uani 1 1 d . . .
C1 C 0.5735(2) 0.3748(3) 0.15878(15) 0.0432(11) Uani 1 1 d . . .
C2 C 0.5875(3) 0.4649(4) 0.14846(17) 0.0544(15) Uani 1 1 d . . .
C3 C 0.5644(3) 0.5421(4) 0.16017(19) 0.0660(18) Uani 1 1 d . . .
H3 H 0.5733 0.6007 0.1526 0.088 Uiso 1 1 calc R . .
C4 C 0.5289(3) 0.5363(4) 0.1825(2) 0.0686(19) Uani 1 1 d . . .
C5 C 0.5149(3) 0.4475(4) 0.19251(19) 0.0635(17) Uani 1 1 d . . .
H5 H 0.4899 0.4418 0.2067 0.084 Uiso 1 1 calc R . .
C6 C 0.5373(2) 0.3676(4) 0.18191(16) 0.0468(12) Uani 1 1 d . . .
C7 C 0.6246(3) 0.4746(4) 0.12248(18) 0.0581(16) Uani 1 1 d . . .
H7a H 0.6138 0.4301 0.0992 0.077 Uiso 1 1 calc R . .
H7b H 0.6201 0.5364 0.1100 0.077 Uiso 1 1 calc R . .
C8 C 0.7128(3) 0.4571(7) 0.1165(3) 0.106(3) Uani 1 1 d . . .
H8a H 0.7091 0.5155 0.1018 0.158 Uiso 1 1 calc R . .
H8b H 0.6990 0.4080 0.0962 0.158 Uiso 1 1 calc R . .
H8c H 0.7501 0.4458 0.1320 0.158 Uiso 1 1 calc R . .
C9 C 0.7036(4) 0.5342(6) 0.1776(3) 0.108(3) Uani 1 1 d . . .
H9a H 0.7016 0.5921 0.1627 0.162 Uiso 1 1 calc R . .
H9b H 0.7404 0.5209 0.1938 0.162 Uiso 1 1 calc R . .
H9c H 0.6828 0.5385 0.1965 0.162 Uiso 1 1 calc R . .
C10 C 0.5032(5) 0.6231(5) 0.1940(3) 0.118(4) Uani 1 1 d . . .
H10a H 0.5236 0.6425 0.2226 0.178 Uiso 1 1 calc R . .
H10b H 0.4670 0.6094 0.1925 0.178 Uiso 1 1 calc R . .
H10c H 0.5030 0.6722 0.1743 0.178 Uiso 1 1 calc R . .
C11 C 0.5249(2) 0.2745(3) 0.19760(15) 0.0424(11) Uani 1 1 d . . .
H11a H 0.5580 0.2495 0.2174 0.056 Uiso 1 1 calc R . .
H11b H 0.5004 0.2847 0.2135 0.056 Uiso 1 1 calc R . .
C12 C 0.4878(2) 0.1221(3) 0.18604(17) 0.0435(11) Uani 1 1 d . . .
H12a H 0.4627 0.1403 0.2000 0.065 Uiso 1 1 calc R . .
H12b H 0.5200 0.0990 0.2069 0.065 Uiso 1 1 calc R . .
H12c H 0.4720 0.0742 0.1655 0.065 Uiso 1 1 calc R . .
C13 C 0.4502(2) 0.2394(4) 0.13313(17) 0.0506(13) Uani 1 1 d . . .
H13a H 0.4342 0.1926 0.1121 0.076 Uiso 1 1 calc R . .
H13b H 0.4580 0.2936 0.1192 0.076 Uiso 1 1 calc R . .
H13c H 0.4257 0.2558 0.1479 0.076 Uiso 1 1 calc R . .
C14 C 0.6785(2) 0.1514(3) 0.08865(15) 0.0432(12) Uani 1 1 d . . .
C15 C 0.6472(2) 0.1854(4) 0.04835(17) 0.0468(13) Uani 1 1 d . . .
C16 C 0.6665(3) 0.1764(4) 0.01406(18) 0.0562(15) Uani 1 1 d . . .
H16 H 0.6456 0.1993 -0.0125 0.075 Uiso 1 1 calc R . .
C17 C 0.7149(3) 0.1352(4) 0.01777(19) 0.0601(16) Uani 1 1 d . . .
C18 C 0.7461(3) 0.1061(4) 0.0580(2) 0.0563(15) Uani 1 1 d . . .
H18 H 0.7797 0.0801 0.0615 0.075 Uiso 1 1 calc R . .
C19 C 0.7295(2) 0.1142(4) 0.09387(18) 0.0486(13) Uani 1 1 d . . .
C20 C 0.5960(2) 0.2377(4) 0.04333(16) 0.0486(13) Uani 1 1 d . . .
H20a H 0.6045 0.2911 0.0623 0.065 Uiso 1 1 calc R . .
H20b H 0.5819 0.2609 0.0143 0.065 Uiso 1 1 calc R . .
C21 C 0.5066(2) 0.2440(5) 0.04719(17) 0.0595(15) Uani 1 1 d . . .
H21a H 0.4943 0.2688 0.0187 0.089 Uiso 1 1 calc R . .
H21b H 0.5170 0.2942 0.0674 0.089 Uiso 1 1 calc R . .
H21c H 0.4781 0.2090 0.0521 0.089 Uiso 1 1 calc R . .
C22 C 0.5363(2) 0.1048(4) 0.02210(16) 0.0533(14) Uani 1 1 d . . .
H22a H 0.5072 0.0719 0.0272 0.080 Uiso 1 1 calc R . .
H22b H 0.5661 0.0633 0.0260 0.080 Uiso 1 1 calc R . .
H22c H 0.5246 0.1283 -0.0066 0.080 Uiso 1 1 calc R . .
C23 C 0.7334(3) 0.1232(5) -0.0206(2) 0.084(2) Uani 1 1 d . . .
H23a H 0.7099 0.0805 -0.0404 0.127 Uiso 1 1 calc R . .
H23b H 0.7695 0.0991 -0.0113 0.127 Uiso 1 1 calc R . .
H23c H 0.7327 0.1823 -0.0342 0.127 Uiso 1 1 calc R . .
C24 C 0.7639(2) 0.0837(4) 0.13746(18) 0.0521(13) Uani 1 1 d . . .
H24a H 0.7423 0.0462 0.1500 0.069 Uiso 1 1 calc R . .
H24b H 0.7927 0.0448 0.1348 0.069 Uiso 1 1 calc R . .
C25 C 0.8253(3) 0.2138(5) 0.1515(2) 0.075(2) Uani 1 1 d . . .
H25a H 0.8407 0.2635 0.1711 0.112 Uiso 1 1 calc R . .
H25b H 0.8066 0.2392 0.1238 0.112 Uiso 1 1 calc R . .
H25c H 0.8534 0.1730 0.1498 0.112 Uiso 1 1 calc R . .
C26 C 0.8156(3) 0.1262(5) 0.2096(2) 0.081(2) Uani 1 1 d . . .
H26a H 0.8443 0.0858 0.2088 0.121 Uiso 1 1 calc R . .
H26b H 0.7907 0.0920 0.2196 0.121 Uiso 1 1 calc R . .
H26c H 0.8301 0.1772 0.2286 0.121 Uiso 1 1 calc R . .
C27 C 0.63622(17) 0.1018(3) 0.24780(15) 0.0365(10) Uani 1 1 d . . .
C28 C 0.62355(19) 0.0114(4) 0.25836(16) 0.0420(11) Uani 1 1 d . . .
C29 C 0.6304(2) -0.0093(4) 0.30069(18) 0.0535(14) Uani 1 1 d . . .
H29 H 0.6216 -0.0683 0.3077 0.071 Uiso 1 1 calc R . .
C30 C 0.6502(2) 0.0563(5) 0.33278(18) 0.0586(16) Uani 1 1 d . . .
H30 H 0.6561 0.0406 0.3612 0.078 Uiso 1 1 calc R . .
C31 C 0.6611(2) 0.1442(5) 0.32224(15) 0.0498(13) Uani 1 1 d . . .
H31 H 0.6739 0.1883 0.3438 0.066 Uiso 1 1 calc R . .
C32 C 0.65356(18) 0.1696(4) 0.28008(15) 0.0398(11) Uani 1 1 d . . .
C33 C 0.6043(2) -0.0607(4) 0.22372(19) 0.0520(13) Uani 1 1 d . . .
H33 H 0.5861 -0.0276 0.1970 0.069 Uiso 1 1 calc R . .
C34 C 0.6511(3) -0.1110(6) 0.2180(3) 0.102(3) Uani 1 1 d . . .
H34a H 0.6719 -0.0686 0.2074 0.152 Uiso 1 1 calc R . .
H34b H 0.6383 -0.1609 0.1979 0.152 Uiso 1 1 calc R . .
H34c H 0.6732 -0.1358 0.2450 0.152 Uiso 1 1 calc R . .
C35 C 0.5636(3) -0.1301(5) 0.2307(3) 0.090(2) Uani 1 1 d . . .
H35a H 0.5804 -0.1651 0.2563 0.135 Uiso 1 1 calc R . .
H35b H 0.5517 -0.1718 0.2067 0.135 Uiso 1 1 calc R . .
H35c H 0.5333 -0.0969 0.2333 0.135 Uiso 1 1 calc R . .
C36 C 0.6664(2) 0.2666(4) 0.26889(18) 0.0572(15) Uani 1 1 d . . .
H36 H 0.6487 0.2751 0.2381 0.076 Uiso 1 1 calc R . .
C37 C 0.7274(3) 0.2763(6) 0.2782(2) 0.092(3) Uani 1 1 d . . .
H37A H 0.7457 0.2720 0.3085 0.139 Uiso 1 1 calc R . .
H37B H 0.7350 0.3356 0.2681 0.139 Uiso 1 1 calc R . .
H37C H 0.7397 0.2275 0.2640 0.139 Uiso 1 1 calc R . .
C38 C 0.6472(4) 0.3433(5) 0.2914(3) 0.093(3) Uani 1 1 d . . .
H38a H 0.6091 0.3373 0.2856 0.139 Uiso 1 1 calc R . .
H38b H 0.6548 0.4026 0.2814 0.139 Uiso 1 1 calc R . .
H38c H 0.6655 0.3388 0.3217 0.139 Uiso 1 1 calc R . .
C39 C 0.5487(2) -0.0970(3) 0.09850(14) 0.0398(11) Uani 1 1 d . . .
C40 C 0.5865(2) -0.1425(4) 0.08358(15) 0.0429(11) Uani 1 1 d . . .
C41 C 0.5782(2) -0.2359(3) 0.07195(16) 0.0451(12) Uani 1 1 d . . .
H41 H 0.6033 -0.2667 0.0626 0.060 Uiso 1 1 calc R . .
C42 C 0.5338(2) -0.2836(4) 0.07393(17) 0.0501(13) Uani 1 1 d . . .
H42 H 0.5295 -0.3462 0.0665 0.067 Uiso 1 1 calc R . .
C43 C 0.4959(2) -0.2379(3) 0.08697(16) 0.0472(13) Uani 1 1 d . . .
H43 H 0.4654 -0.2699 0.0875 0.063 Uiso 1 1 calc R . .
C44 C 0.5022(2) -0.1452(3) 0.09936(15) 0.0437(11) Uani 1 1 d . . .
C45 C 0.6351(2) -0.0926(4) 0.07984(17) 0.0482(12) Uani 1 1 d . . .
H45 H 0.6323 -0.0269 0.0867 0.064 Uiso 1 1 calc R . .
C46 C 0.6873(3) -0.1304(5) 0.1111(2) 0.0738(19) Uani 1 1 d . . .
H46a H 0.6870 -0.1228 0.1398 0.111 Uiso 1 1 calc R . .
H46b H 0.7172 -0.0969 0.1078 0.111 Uiso 1 1 calc R . .
H46c H 0.6906 -0.1952 0.1055 0.111 Uiso 1 1 calc R . .
C47 C 0.6372(3) -0.0976(5) 0.0341(2) 0.0655(17) Uani 1 1 d . . .
H47a H 0.6429 -0.1609 0.0274 0.098 Uiso 1 1 calc R . .
H47b H 0.6661 -0.0596 0.0320 0.098 Uiso 1 1 calc R . .
H47c H 0.6037 -0.0756 0.0144 0.098 Uiso 1 1 calc R . .
C48 C 0.4599(2) -0.0932(4) 0.11256(16) 0.0480(13) Uani 1 1 d . . .
H48 H 0.4789 -0.0579 0.1384 0.064 Uiso 1 1 calc R . .
C49 C 0.4195(3) -0.1560(4) 0.1234(2) 0.0641(17) Uani 1 1 d . . .
H49a H 0.4020 -0.1952 0.0994 0.096 Uiso 1 1 calc R . .
H49b H 0.3932 -0.1184 0.1300 0.096 Uiso 1 1 calc R . .
H49c H 0.4380 -0.1940 0.1477 0.096 Uiso 1 1 calc R . .
C50 C 0.4300(3) -0.0233(4) 0.07856(18) 0.0555(14) Uani 1 1 d . . .
H50a H 0.4552 0.0206 0.0741 0.083 Uiso 1 1 calc R . .
H50b H 0.4039 0.0091 0.0878 0.083 Uiso 1 1 calc R . .
H50c H 0.4121 -0.0553 0.0523 0.083 Uiso 1 1 calc R . .
C51 C 0.3481(4) 0.3978(6) 0.0477(4) 0.219(7) Uani 1 1 d GU . .
C52 C 0.3533(5) 0.4027(7) 0.0072(3) 0.234(8) Uani 1 1 d GU . .
H52 H 0.3290 0.3714 -0.0157 0.311 Uiso 1 1 calc R . .
C53 C 0.3949(6) 0.4545(9) 0.0010(3) 0.261(8) Uani 1 1 d GU . .
H53 H 0.3984 0.4577 -0.0260 0.347 Uiso 1 1 calc R . .
C54 C 0.4314(5) 0.5014(7) 0.0353(5) 0.283(9) Uani 1 1 d GU . .
H54 H 0.4591 0.5360 0.0312 0.377 Uiso 1 1 calc R . .
C55 C 0.4262(5) 0.4966(6) 0.0758(3) 0.247(9) Uani 1 1 d GU . .
H55 H 0.4504 0.5279 0.0987 0.329 Uiso 1 1 calc R . .
C56 C 0.3845(5) 0.4448(7) 0.0820(3) 0.216(6) Uani 1 1 d GU . .
H56 H 0.3811 0.4415 0.1090 0.287 Uiso 1 1 calc R . .
C57 C 0.3022(5) 0.3406(10) 0.0545(7) 0.400(14) Uani 1 1 d GU . .
H57a H 0.2809 0.3130 0.0279 0.600 Uiso 1 1 calc R . .
H57b H 0.2799 0.3807 0.0647 0.600 Uiso 1 1 calc R . .
H57c H 0.3170 0.2926 0.0752 0.600 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 O4 2.266(3) . ?
Ce1 O2 2.276(3) . ?
Ce1 O3 2.283(3) . ?
Ce1 O1 2.350(3) . ?
Ce1 N3 2.704(4) . ?
Ce1 N2 2.754(4) . ?
K1 O2 2.579(3) . ?
K1 O1 2.726(4) . ?
K1 N1 2.802(6) . ?
K1 N4 2.900(5) . ?
K1 O3 3.301(4) . ?
O1 C1 1.333(6) . ?
O2 C14 1.336(5) . ?
O3 C27 1.337(5) . ?
O4 C39 1.350(5) . ?
N1 C9 1.452(9) . ?
N1 C7 1.478(8) . ?
N1 C8 1.481(9) . ?
N2 C12 1.470(6) . ?
N2 C13 1.481(6) . ?
N2 C11 1.492(6) . ?
N3 C21 1.469(7) . ?
N3 C22 1.472(6) . ?
N3 C20 1.486(6) . ?
N4 C25 1.455(7) . ?
N4 C26 1.463(8) . ?
N4 C24 1.478(7) . ?
C1 C6 1.410(7) . ?
C1 C2 1.420(7) . ?
C2 C3 1.381(8) . ?
C2 C7 1.506(8) . ?
C3 C4 1.376(9) . ?
C4 C5 1.398(8) . ?
C4 C10 1.526(9) . ?
C5 C6 1.388(8) . ?
C6 C11 1.509(7) . ?
C14 C19 1.403(8) . ?
C14 C15 1.404(7) . ?
C15 C16 1.396(7) . ?
C15 C20 1.503(8) . ?
C16 C17 1.373(9) . ?
C17 C18 1.380(9) . ?
C17 C23 1.515(8) . ?
C18 C19 1.399(7) . ?
C19 C24 1.494(8) . ?
C27 C32 1.406(7) . ?
C27 C28 1.414(7) . ?
C28 C29 1.386(7) . ?
C28 C33 1.505(7) . ?
C29 C30 1.387(9) . ?
C30 C31 1.366(8) . ?
C31 C32 1.393(7) . ?
C32 C36 1.509(8) . ?
C33 C34 1.495(9) . ?
C33 C35 1.536(9) . ?
C36 C38 1.510(9) . ?
C36 C37 1.539(9) . ?
C39 C40 1.410(7) . ?
C39 C44 1.415(7) . ?
C40 C41 1.394(7) . ?
C40 C45 1.508(7) . ?
C41 C42 1.374(7) . ?
C42 C43 1.380(8) . ?
C43 C44 1.387(7) . ?
C44 C48 1.520(7) . ?
C45 C46 1.522(8) . ?
C45 C47 1.536(8) . ?
C48 C50 1.521(8) . ?
C48 C49 1.525(7) . ?
C51 C56 1.3950 . ?
C51 C52 1.3951 . ?
C51 C57 1.5399 . ?
C52 C53 1.3947 . ?
C53 C54 1.3951 . ?
C54 C55 1.3951 . ?
C55 C56 1.3952 . ?

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 Ce1 O2 101.62(13) . . ?
O4 Ce1 O3 105.73(12) . . ?
O2 Ce1 O3 89.74(12) . . ?
O4 Ce1 O1 168.29(12) . . ?
O2 Ce1 O1 80.84(12) . . ?
O3 Ce1 O1 85.64(12) . . ?
O4 Ce1 N3 84.99(12) . . ?
O2 Ce1 N3 73.96(13) . . ?
O3 Ce1 N3 162.19(12) . . ?
O1 Ce1 N3 84.72(12) . . ?
O4 Ce1 N2 105.08(12) . . ?
O2 Ce1 N2 153.22(12) . . ?
O3 Ce1 N2 85.01(12) . . ?
O1 Ce1 N2 72.59(12) . . ?
N3 Ce1 N2 106.25(13) . . ?
O2 K1 O1 68.81(11) . . ?
O2 K1 N1 112.62(14) . . ?
O1 K1 N1 72.51(13) . . ?
O2 K1 N4 71.08(12) . . ?
O1 K1 N4 139.88(12) . . ?
N1 K1 N4 123.87(16) . . ?
O2 K1 O3 64.96(9) . . ?
O1 K1 O3 62.14(9) . . ?
N1 K1 O3 132.16(14) . . ?
N4 K1 O3 101.29(11) . . ?
C1 O1 Ce1 142.7(3) . . ?
C1 O1 K1 118.2(3) . . ?
Ce1 O1 K1 91.96(12) . . ?
C14 O2 Ce1 140.4(3) . . ?
C14 O2 K1 115.0(3) . . ?
Ce1 O2 K1 97.63(12) . . ?
C27 O3 Ce1 154.3(3) . . ?
C27 O3 K1 123.8(3) . . ?
Ce1 O3 K1 79.62(9) . . ?
C39 O4 Ce1 172.0(3) . . ?
C9 N1 C7 111.7(6) . . ?
C9 N1 C8 109.0(6) . . ?
C7 N1 C8 109.0(6) . . ?
C9 N1 K1 115.8(5) . . ?
C7 N1 K1 112.4(3) . . ?
C8 N1 K1 97.9(5) . . ?
C12 N2 C13 108.6(4) . . ?
C12 N2 C11 106.8(4) . . ?
C13 N2 C11 109.6(4) . . ?
C12 N2 Ce1 103.4(3) . . ?
C13 N2 Ce1 120.3(3) . . ?
C11 N2 Ce1 107.3(3) . . ?
C21 N3 C22 109.0(4) . . ?
C21 N3 C20 108.6(4) . . ?
C22 N3 C20 110.0(4) . . ?
C21 N3 Ce1 101.6(3) . . ?
C22 N3 Ce1 115.9(3) . . ?
C20 N3 Ce1 111.1(3) . . ?
C25 N4 C26 109.5(5) . . ?
C25 N4 C24 110.7(5) . . ?
C26 N4 C24 109.7(5) . . ?
C25 N4 K1 112.7(4) . . ?
C26 N4 K1 103.3(4) . . ?
C24 N4 K1 110.7(3) . . ?
O1 C1 C6 120.9(4) . . ?
O1 C1 C2 120.7(5) . . ?
C6 C1 C2 118.3(5) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 C7 121.0(5) . . ?
C1 C2 C7 119.5(5) . . ?
C4 C3 C2 122.9(5) . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 C10 121.4(6) . . ?
C5 C4 C10 121.0(7) . . ?
C6 C5 C4 121.9(6) . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C11 119.1(5) . . ?
C1 C6 C11 121.0(5) . . ?
N1 C7 C2 114.7(5) . . ?
N2 C11 C6 116.2(4) . . ?
O2 C14 C19 120.2(5) . . ?
O2 C14 C15 120.6(5) . . ?
C19 C14 C15 119.1(5) . . ?
C16 C15 C14 119.0(6) . . ?
C16 C15 C20 120.7(5) . . ?
C14 C15 C20 120.1(4) . . ?
C17 C16 C15 123.0(6) . . ?
C16 C17 C18 117.1(5) . . ?
C16 C17 C23 121.4(6) . . ?
C18 C17 C23 121.4(6) . . ?
C17 C18 C19 122.8(6) . . ?
C18 C19 C14 118.8(5) . . ?
C18 C19 C24 122.5(5) . . ?
C14 C19 C24 118.7(5) . . ?
N3 C20 C15 115.3(4) . . ?
N4 C24 C19 113.5(5) . . ?
O3 C27 C32 120.5(4) . . ?
O3 C27 C28 120.0(4) . . ?
C32 C27 C28 119.5(4) . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 C33 121.5(5) . . ?
C27 C28 C33 119.5(4) . . ?
C28 C29 C30 121.3(5) . . ?
C31 C30 C29 119.3(5) . . ?
C30 C31 C32 121.7(5) . . ?
C31 C32 C27 119.0(5) . . ?
C31 C32 C36 121.2(5) . . ?
C27 C32 C36 119.7(4) . . ?
C34 C33 C28 110.2(5) . . ?
C34 C33 C35 110.5(6) . . ?
C28 C33 C35 114.1(5) . . ?
C32 C36 C38 114.4(5) . . ?
C32 C36 C37 109.8(6) . . ?
C38 C36 C37 109.4(6) . . ?
O4 C39 C40 120.7(4) . . ?
O4 C39 C44 119.5(5) . . ?
C40 C39 C44 119.7(4) . . ?
C41 C40 C39 118.6(5) . . ?
C41 C40 C45 119.7(5) . . ?
C39 C40 C45 121.7(4) . . ?
C42 C41 C40 121.7(5) . . ?
C41 C42 C43 119.5(5) . . ?
C42 C43 C44 121.4(5) . . ?
C43 C44 C39 118.9(5) . . ?
C43 C44 C48 122.0(5) . . ?
C39 C44 C48 119.1(4) . . ?
C40 C45 C46 112.0(5) . . ?
C40 C45 C47 111.5(4) . . ?
C46 C45 C47 109.7(5) . . ?
C44 C48 C50 111.1(4) . . ?
C44 C48 C49 114.3(4) . . ?
C50 C48 C49 109.6(5) . . ?
C56 C51 C52 120.0 . . ?
C56 C51 C57 120.0 . . ?
C52 C51 C57 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C51 C56 C55 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_Ce(OtBu)-UP4403
_database_code_depnum_ccdc_archive 'CCDC 1057840'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H224 Ce3 K3 N18 O12'
_chemical_formula_weight         2840.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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           trigonal
_symmetry_space_group_name_H-M   'R -3     '
_symmetry_Int_Tables_number      148

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

_cell_length_a                   49.697(5)
_cell_length_b                   49.697(5)
_cell_length_c                   10.6526(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     22785(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    143(1)
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_description       needle

_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8958
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6574
_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            55637
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_av_unetI/netI     0.1697
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.52
_reflns_number_total             11574
_reflns_number_gt                5490
_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)+(0.0949P)²+0.0000P] 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         11574
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1335
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_restrained_S_all      0.800
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_special_details          
;
The data were corrected for the presence of disordered solvent using the
program SQUEEZE. Toluene was included in the overall formula.
;

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 0.201835(9) 0.058073(9) 1.03105(3) 0.03544(13) Uani 1 1 d . . .
K1 K 0.26818(4) 0.06983(4) 0.84593(13) 0.0455(4) Uani 1 1 d . . .
O1 O 0.25267(10) 0.06896(10) 1.0909(4) 0.0411(11) Uani 1 1 d . . .
O2 O 0.20760(11) 0.02715(10) 0.8726(4) 0.0411(11) Uani 1 1 d . . .
O3 O 0.23223(10) 0.09633(10) 0.8760(3) 0.0377(11) Uani 1 1 d . . .
O4 O 0.16107(11) 0.04895(11) 1.1522(4) 0.0500(13) Uani 1 1 d . . .
N1 N 0.19822(14) 0.01083(12) 1.1739(4) 0.0430(15) Uani 1 1 d . . .
N2 N 0.32267(14) 0.11179(15) 0.9957(6) 0.0583(18) Uani 1 1 d . . .
N3 N 0.15722(13) 0.04426(13) 0.8507(4) 0.0418(14) Uani 1 1 d . . .
N4 N 0.25658(17) 0.00820(16) 0.7621(6) 0.0618(18) Uani 1 1 d . . .
N5 N 0.22415(15) 0.11599(13) 1.1275(5) 0.0440(14) Uani 1 1 d . . .
N6 N 0.26932(14) 0.10035(13) 0.6198(5) 0.0455(15) Uani 1 1 d . . .
C1 C 0.26875(17) 0.05889(16) 1.1554(5) 0.0398(16) Uani 1 1 d . . .
C2 C 0.25504(17) 0.02785(17) 1.1948(6) 0.0434(17) Uani 1 1 d . . .
C3 C 0.27218(18) 0.01799(17) 1.2650(6) 0.0464(18) Uani 1 1 d . . .
H3 H 0.2625 -0.0026 1.2915 0.062 Uiso 1 1 calc R . .
C4 C 0.30279(19) 0.03742(19) 1.2967(6) 0.0510(19) Uani 1 1 d . . .
C5 C 0.31685(17) 0.06807(17) 1.2535(6) 0.0453(18) Uani 1 1 d . . .
H5 H 0.3376 0.0817 1.2723 0.060 Uiso 1 1 calc R . .
C6 C 0.30050(16) 0.07852(17) 1.1836(5) 0.0414(17) Uani 1 1 d . . .
C7 C 0.22360(17) 0.00425(16) 1.1476(6) 0.0456(18) Uani 1 1 d . . .
H7a H 0.2249 0.0024 1.0575 0.061 Uiso 1 1 calc R . .
H7b H 0.2181 -0.0157 1.1844 0.061 Uiso 1 1 calc R . .
C8 C 0.19665(18) 0.01549(17) 1.3097(6) 0.055(2) Uani 1 1 d . . .
H8a H 0.1942 -0.0024 1.3544 0.083 Uiso 1 1 calc R . .
H8b H 0.1793 0.0184 1.3269 0.083 Uiso 1 1 calc R . .
H8c H 0.2155 0.0335 1.3363 0.083 Uiso 1 1 calc R . .
C9 C 0.16872(17) -0.01618(16) 1.1304(6) 0.054(2) Uani 1 1 d . . .
H9a H 0.1647 -0.0343 1.1773 0.081 Uiso 1 1 calc R . .
H9b H 0.1703 -0.0197 1.0428 0.081 Uiso 1 1 calc R . .
H9c H 0.1520 -0.0121 1.1429 0.081 Uiso 1 1 calc R . .
C10 C 0.32127(19) 0.0257(2) 1.3709(7) 0.065(2) Uani 1 1 d . . .
H10a H 0.3076 0.0048 1.3981 0.097 Uiso 1 1 calc R . .
H10b H 0.3306 0.0388 1.4427 0.097 Uiso 1 1 calc R . .
H10c H 0.3372 0.0262 1.3183 0.097 Uiso 1 1 calc R . .
C11 C 0.31723(18) 0.11169(17) 1.1331(7) 0.054(2) Uani 1 1 d . . .
H11a H 0.3048 0.1214 1.1494 0.072 Uiso 1 1 calc R . .
H11b H 0.3370 0.1237 1.1759 0.072 Uiso 1 1 calc R . .
C12 C 0.3459(2) 0.1030(2) 0.9718(8) 0.081(3) Uani 1 1 d . . .
H12a H 0.3649 0.1172 1.0135 0.121 Uiso 1 1 calc R . .
H12b H 0.3496 0.1035 0.8831 0.121 Uiso 1 1 calc R . .
H12c H 0.3387 0.0823 1.0028 0.121 Uiso 1 1 calc R . .
C13 C 0.3338(2) 0.1435(2) 0.9484(8) 0.082(3) Uani 1 1 d . . .
H13a H 0.3519 0.1579 0.9947 0.123 Uiso 1 1 calc R . .
H13b H 0.3178 0.1487 0.9586 0.123 Uiso 1 1 calc R . .
H13c H 0.3390 0.1444 0.8611 0.123 Uiso 1 1 calc R . .
C14 C 0.19352(17) 0.00955(15) 0.7726(5) 0.0403(17) Uani 1 1 d . . .
C15 C 0.17137(17) 0.01369(16) 0.7029(5) 0.0424(17) Uani 1 1 d . . .
C16 C 0.15448(17) -0.00697(17) 0.6081(5) 0.0462(18) Uani 1 1 d . . .
H16 H 0.1393 -0.0046 0.5667 0.061 Uiso 1 1 calc R . .
C17 C 0.15930(19) -0.03110(16) 0.5723(6) 0.0480(19) Uani 1 1 d . . .
C18 C 0.18294(18) -0.03288(15) 0.6308(6) 0.0474(19) Uani 1 1 d . . .
H18 H 0.1879 -0.0477 0.6035 0.063 Uiso 1 1 calc R . .
C19 C 0.20002(19) -0.01314(17) 0.7307(6) 0.050(2) Uani 1 1 d . . .
C20 C 0.16828(18) 0.04192(16) 0.7254(6) 0.0466(18) Uani 1 1 d . . .
H20a H 0.1884 0.0603 0.7115 0.062 Uiso 1 1 calc R . .
H20b H 0.1541 0.0421 0.6634 0.062 Uiso 1 1 calc R . .
C21 C 0.12745(17) 0.01605(18) 0.8783(7) 0.056(2) Uani 1 1 d . . .
H21a H 0.1205 0.0178 0.9604 0.084 Uiso 1 1 calc R . .
H21b H 0.1302 -0.0017 0.8757 0.084 Uiso 1 1 calc R . .
H21c H 0.1123 0.0137 0.8170 0.084 Uiso 1 1 calc R . .
C22 C 0.1530(2) 0.07137(17) 0.8520(7) 0.058(2) Uani 1 1 d . . .
H22a H 0.1722 0.0895 0.8285 0.086 Uiso 1 1 calc R . .
H22b H 0.1472 0.0741 0.9347 0.086 Uiso 1 1 calc R . .
H22c H 0.1370 0.0683 0.7934 0.086 Uiso 1 1 calc R . .
C23 C 0.1402(2) -0.05342(17) 0.4693(6) 0.066(2) Uani 1 1 d . . .
H23a H 0.1535 -0.0570 0.4152 0.099 Uiso 1 1 calc R . .
H23b H 0.1300 -0.0447 0.4214 0.099 Uiso 1 1 calc R . .
H23c H 0.1248 -0.0727 0.5058 0.099 Uiso 1 1 calc R . .
C24 C 0.2250(2) -0.01639(18) 0.7930(7) 0.058(2) Uani 1 1 d . . .
H24a H 0.2222 -0.0166 0.8832 0.077 Uiso 1 1 calc R . .
H24b H 0.2228 -0.0363 0.7695 0.077 Uiso 1 1 calc R . .
C25 C 0.2640(2) 0.0064(2) 0.6314(8) 0.089(3) Uani 1 1 d . . .
H25a H 0.2839 0.0239 0.6115 0.133 Uiso 1 1 calc R . .
H25b H 0.2485 0.0065 0.5783 0.133 Uiso 1 1 calc R . .
H25c H 0.2645 -0.0125 0.6181 0.133 Uiso 1 1 calc R . .
C26 C 0.2793(2) 0.0061(3) 0.8431(9) 0.097(3) Uani 1 1 d . . .
H26a H 0.2762 0.0101 0.9285 0.145 Uiso 1 1 calc R . .
H26b H 0.2999 0.0212 0.8170 0.145 Uiso 1 1 calc R . .
H26c H 0.2767 -0.0144 0.8369 0.145 Uiso 1 1 calc R . .
C27 C 0.24815(15) 0.12640(15) 0.8510(6) 0.0377(16) Uani 1 1 d . . .
C28 C 0.25819(16) 0.14902(17) 0.9474(6) 0.0437(17) Uani 1 1 d . . .
C29 C 0.27340(17) 0.18010(18) 0.9192(7) 0.053(2) Uani 1 1 d . . .
H29 H 0.2789 0.1943 0.9846 0.071 Uiso 1 1 calc R . .
C30 C 0.28108(17) 0.19145(17) 0.7956(8) 0.053(2) Uani 1 1 d . . .
C31 C 0.27254(17) 0.16928(18) 0.7035(7) 0.0499(19) Uani 1 1 d . . .
H31 H 0.2778 0.1760 0.6210 0.066 Uiso 1 1 calc R . .
C32 C 0.25650(16) 0.13725(16) 0.7258(6) 0.0434(17) Uani 1 1 d . . .
C33 C 0.25512(18) 0.13865(16) 1.0822(6) 0.0495(19) Uani 1 1 d . . .
H33a H 0.2686 0.1299 1.0945 0.066 Uiso 1 1 calc R . .
H33b H 0.2630 0.1570 1.1349 0.066 Uiso 1 1 calc R . .
C34 C 0.20228(19) 0.12725(18) 1.1095(6) 0.056(2) Uani 1 1 d . . .
H34a H 0.1826 0.1128 1.1460 0.084 Uiso 1 1 calc R . .
H34b H 0.1997 0.1293 1.0214 0.084 Uiso 1 1 calc R . .
H34c H 0.2102 0.1471 1.1494 0.084 Uiso 1 1 calc R . .
C35 C 0.2272(2) 0.11099(19) 1.2611(6) 0.066(2) Uani 1 1 d . . .
H35a H 0.2422 0.1044 1.2714 0.099 Uiso 1 1 calc R . .
H35b H 0.2075 0.0953 1.2933 0.099 Uiso 1 1 calc R . .
H35c H 0.2340 0.1300 1.3062 0.099 Uiso 1 1 calc R . .
C36 C 0.2976(2) 0.22562(19) 0.7664(9) 0.074(3) Uani 1 1 d . . .
H36a H 0.2955 0.2285 0.6786 0.112 Uiso 1 1 calc R . .
H36b H 0.3192 0.2347 0.7869 0.112 Uiso 1 1 calc R . .
H36c H 0.2887 0.2355 0.8149 0.112 Uiso 1 1 calc R . .
C37 C 0.24975(17) 0.11468(17) 0.6220(6) 0.0469(18) Uani 1 1 d . . .
H37a H 0.2282 0.0983 0.6284 0.062 Uiso 1 1 calc R . .
H37b H 0.2522 0.1253 0.5428 0.062 Uiso 1 1 calc R . .
C38 C 0.30100(19) 0.1233(2) 0.5844(8) 0.070(2) Uani 1 1 d . . .
H38a H 0.3013 0.1294 0.4987 0.105 Uiso 1 1 calc R . .
H38b H 0.3142 0.1144 0.5933 0.105 Uiso 1 1 calc R . .
H38c H 0.3084 0.1411 0.6379 0.105 Uiso 1 1 calc R . .
C39 C 0.2571(2) 0.07412(18) 0.5306(6) 0.069(3) Uani 1 1 d . . .
H39a H 0.2560 0.0814 0.4482 0.104 Uiso 1 1 calc R . .
H39b H 0.2367 0.0584 0.5566 0.104 Uiso 1 1 calc R . .
H39c H 0.2706 0.0655 0.5289 0.104 Uiso 1 1 calc R . .
C40 C 0.1353(2) 0.04275(19) 1.2301(7) 0.064(2) Uani 1 1 d . . .
C41 C 0.1166(2) 0.0561(2) 1.1718(9) 0.086(3) Uani 1 1 d . . .
H41a H 0.1302 0.0777 1.1527 0.129 Uiso 1 1 calc R . .
H41b H 0.1009 0.0541 1.2299 0.129 Uiso 1 1 calc R . .
H41c H 0.1069 0.0450 1.0961 0.129 Uiso 1 1 calc R . .
C42 C 0.1468(2) 0.0578(2) 1.3621(7) 0.091(3) Uani 1 1 d . . .
H42a H 0.1582 0.0800 1.3540 0.137 Uiso 1 1 calc R . .
H42b H 0.1601 0.0509 1.3974 0.137 Uiso 1 1 calc R . .
H42c H 0.1292 0.0518 1.4162 0.137 Uiso 1 1 calc R . .
C43 C 0.1138(2) 0.0079(2) 1.2486(8) 0.077(3) Uani 1 1 d . . .
H43a H 0.1059 -0.0018 1.1687 0.116 Uiso 1 1 calc R . .
H43b H 0.0968 0.0045 1.3018 0.116 Uiso 1 1 calc R . .
H43c H 0.1251 -0.0009 1.2870 0.116 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 O4 2.249(4) . ?
Ce1 O1 2.391(4) . ?
Ce1 O2 2.394(4) . ?
Ce1 O3 2.399(4) . ?
Ce1 N5 2.716(5) . ?
Ce1 N1 2.727(5) . ?
Ce1 N3 2.749(5) . ?
K1 O2 2.694(5) . ?
K1 O1 2.715(4) . ?
K1 O3 2.717(5) . ?
K1 N6 2.832(5) . ?
K1 N2 2.929(6) . ?
K1 N4 2.957(7) . ?
K1 C1 3.343(6) . ?
O1 C1 1.327(8) . ?
O2 C14 1.334(7) . ?
O3 C27 1.322(7) . ?
O4 C40 1.424(8) . ?
N1 C8 1.473(7) . ?
N1 C9 1.483(8) . ?
N1 C7 1.480(9) . ?
N2 C12 1.450(10) . ?
N2 C13 1.471(10) . ?
N2 C11 1.488(9) . ?
N3 C22 1.462(8) . ?
N3 C20 1.470(8) . ?
N3 C21 1.472(9) . ?
N4 C25 1.455(9) . ?
N4 C24 1.466(10) . ?
N4 C26 1.467(11) . ?
N5 C34 1.463(9) . ?
N5 C35 1.466(8) . ?
N5 C33 1.462(9) . ?
N6 C38 1.458(9) . ?
N6 C37 1.465(9) . ?
N6 C39 1.476(9) . ?
C1 C2 1.403(9) . ?
C1 C6 1.412(9) . ?
C2 C3 1.394(9) . ?
C2 C7 1.496(10) . ?
C3 C4 1.375(10) . ?
C4 C5 1.398(10) . ?
C4 C10 1.531(10) . ?
C5 C6 1.381(9) . ?
C6 C11 1.526(10) . ?
C14 C19 1.392(9) . ?
C14 C15 1.425(10) . ?
C15 C16 1.385(9) . ?
C15 C20 1.505(9) . ?
C16 C17 1.389(10) . ?
C17 C18 1.371(10) . ?
C17 C23 1.511(9) . ?
C18 C19 1.408(10) . ?
C19 C24 1.486(11) . ?
C27 C28 1.416(9) . ?
C27 C32 1.421(9) . ?
C28 C29 1.371(9) . ?
C28 C33 1.508(9) . ?
C29 C30 1.408(10) . ?
C30 C31 1.374(10) . ?
C30 C36 1.503(10) . ?
C31 C32 1.399(9) . ?
C32 C37 1.488(10) . ?
C40 C41 1.519(12) . ?
C40 C43 1.525(11) . ?
C40 C42 1.561(11) . ?

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 Ce1 O1 129.50(16) . . ?
O4 Ce1 O2 131.30(16) . . ?
O1 Ce1 O2 83.17(15) . . ?
O4 Ce1 O3 134.59(16) . . ?
O1 Ce1 O3 80.14(14) . . ?
O2 Ce1 O3 78.07(14) . . ?
O4 Ce1 N5 81.14(18) . . ?
O1 Ce1 N5 80.45(17) . . ?
O2 Ce1 N5 146.13(16) . . ?
O3 Ce1 N5 70.06(15) . . ?
O4 Ce1 N1 80.85(17) . . ?
O1 Ce1 N1 69.72(16) . . ?
O2 Ce1 N1 79.54(15) . . ?
O3 Ce1 N1 144.19(16) . . ?
N5 Ce1 N1 121.15(15) . . ?
O4 Ce1 N3 79.52(16) . . ?
O1 Ce1 N3 150.69(15) . . ?
O2 Ce1 N3 71.79(16) . . ?
O3 Ce1 N3 79.99(15) . . ?
N5 Ce1 N3 112.33(16) . . ?
N1 Ce1 N3 118.51(17) . . ?
O2 K1 O1 71.91(13) . . ?
O2 K1 O3 67.82(13) . . ?
O1 K1 O3 69.17(13) . . ?
O2 K1 N6 103.11(16) . . ?
O1 K1 N6 139.09(17) . . ?
O3 K1 N6 71.49(15) . . ?
O2 K1 N2 140.76(15) . . ?
O1 K1 N2 69.02(16) . . ?
O3 K1 N2 100.88(17) . . ?
N6 K1 N2 108.55(17) . . ?
O2 K1 N4 69.76(17) . . ?
O1 K1 N4 111.53(17) . . ?
O3 K1 N4 134.65(18) . . ?
N6 K1 N4 103.83(18) . . ?
N2 K1 N4 122.3(2) . . ?
O2 K1 C1 82.23(15) . . ?
O1 K1 C1 22.36(14) . . ?
O3 K1 C1 91.37(15) . . ?
N6 K1 C1 157.86(18) . . ?
N2 K1 C1 59.92(17) . . ?
N4 K1 C1 98.19(18) . . ?
C1 O1 Ce1 145.1(4) . . ?
C1 O1 K1 106.5(4) . . ?
Ce1 O1 K1 90.39(13) . . ?
C14 O2 Ce1 142.4(4) . . ?
C14 O2 K1 116.4(4) . . ?
Ce1 O2 K1 90.82(14) . . ?
C27 O3 Ce1 144.9(4) . . ?
C27 O3 K1 110.9(4) . . ?
Ce1 O3 K1 90.17(14) . . ?
C40 O4 Ce1 179.0(5) . . ?
C8 N1 C9 110.1(5) . . ?
C8 N1 C7 109.8(5) . . ?
C9 N1 C7 107.9(5) . . ?
C8 N1 Ce1 113.5(4) . . ?
C9 N1 Ce1 102.4(4) . . ?
C7 N1 Ce1 112.8(4) . . ?
C12 N2 C13 109.5(7) . . ?
C12 N2 C11 110.1(6) . . ?
C13 N2 C11 108.1(7) . . ?
C12 N2 K1 106.4(5) . . ?
C13 N2 K1 107.1(4) . . ?
C11 N2 K1 115.6(4) . . ?
C22 N3 C20 108.2(5) . . ?
C22 N3 C21 109.7(6) . . ?
C20 N3 C21 110.1(5) . . ?
C22 N3 Ce1 103.4(4) . . ?
C20 N3 Ce1 111.5(4) . . ?
C21 N3 Ce1 113.5(4) . . ?
C25 N4 C24 111.2(7) . . ?
C25 N4 C26 109.3(7) . . ?
C24 N4 C26 110.5(7) . . ?
C25 N4 K1 115.4(5) . . ?
C24 N4 K1 111.6(4) . . ?
C26 N4 K1 98.0(5) . . ?
C34 N5 C35 110.6(6) . . ?
C34 N5 C33 111.1(6) . . ?
C35 N5 C33 107.0(6) . . ?
C34 N5 Ce1 111.6(4) . . ?
C35 N5 Ce1 102.1(4) . . ?
C33 N5 Ce1 114.0(4) . . ?
C38 N6 C37 110.1(6) . . ?
C38 N6 C39 109.4(6) . . ?
C37 N6 C39 111.0(6) . . ?
C38 N6 K1 111.3(5) . . ?
C37 N6 K1 113.9(4) . . ?
C39 N6 K1 100.7(4) . . ?
O1 C1 C2 121.1(6) . . ?
O1 C1 C6 121.7(6) . . ?
C2 C1 C6 117.2(6) . . ?
O1 C1 K1 51.1(3) . . ?
C2 C1 K1 115.8(4) . . ?
C6 C1 K1 101.3(4) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C7 119.1(6) . . ?
C1 C2 C7 120.3(6) . . ?
C4 C3 C2 122.7(7) . . ?
C3 C4 C5 117.3(7) . . ?
C3 C4 C10 121.5(7) . . ?
C5 C4 C10 121.1(7) . . ?
C6 C5 C4 121.3(7) . . ?
C5 C6 C1 121.3(7) . . ?
C5 C6 C11 119.4(7) . . ?
C1 C6 C11 119.2(6) . . ?
N1 C7 C2 115.8(6) . . ?
N2 C11 C6 110.5(6) . . ?
O2 C14 C19 121.9(6) . . ?
O2 C14 C15 120.7(6) . . ?
C19 C14 C15 117.3(6) . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 C20 120.1(6) . . ?
C14 C15 C20 119.9(6) . . ?
C15 C16 C17 122.6(7) . . ?
C18 C17 C16 117.0(6) . . ?
C18 C17 C23 121.9(7) . . ?
C16 C17 C23 121.1(7) . . ?
C17 C18 C19 122.4(7) . . ?
C14 C19 C18 120.2(7) . . ?
C14 C19 C24 119.3(7) . . ?
C18 C19 C24 120.5(7) . . ?
N3 C20 C15 115.8(5) . . ?
N4 C24 C19 114.4(6) . . ?
O3 C27 C28 121.7(6) . . ?
O3 C27 C32 120.9(6) . . ?
C28 C27 C32 117.4(6) . . ?
C29 C28 C27 120.8(6) . . ?
C29 C28 C33 119.9(6) . . ?
C27 C28 C33 119.0(6) . . ?
C28 C29 C30 122.9(7) . . ?
C31 C30 C29 115.7(7) . . ?
C31 C30 C36 122.2(7) . . ?
C29 C30 C36 122.1(8) . . ?
C30 C31 C32 124.3(7) . . ?
C31 C32 C27 118.9(6) . . ?
C31 C32 C37 121.2(6) . . ?
C27 C32 C37 119.9(6) . . ?
N5 C33 C28 117.7(6) . . ?
N6 C37 C32 115.1(6) . . ?
O4 C40 C41 110.4(6) . . ?
O4 C40 C43 111.4(6) . . ?
C41 C40 C43 108.3(8) . . ?
O4 C40 C42 110.3(7) . . ?
C41 C40 C42 108.4(7) . . ?
C43 C40 C42 108.0(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.095

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 -0.009 699 150 ' '
2 0.333 0.667 0.183 712 152 ' '
3 0.667 0.333 0.850 712 152 ' '
####################################################################### 
# 
# 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_Ce(OH)-UP4428
_database_code_depnum_ccdc_archive 'CCDC 1057841'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49.50 H76 Ce K N6 O4'
_chemical_formula_weight         998.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   10.5168(5)
_cell_length_b                   14.2353(7)
_cell_length_c                   19.0676(10)
_cell_angle_alpha                94.568(3)
_cell_angle_beta                 100.046(2)
_cell_angle_gamma                110.486(3)
_cell_volume                     2602.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_description       prism

_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(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            76235
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.53
_reflns_number_total             11727
_reflns_number_gt                10971
_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)+(0.0213P)²+3.5889P] 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         11727
_refine_ls_number_parameters     620
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.082
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.745362(11) 0.645635(9) 0.263973(6) 0.01643(4) Uani 1 1 d . . .
K1 K 0.39438(4) 0.63385(3) 0.25721(2) 0.01987(9) Uani 1 1 d . . .
O1 O 0.63977(15) 0.68002(11) 0.35583(8) 0.0210(3) Uani 1 1 d . . .
O2 O 0.62121(14) 0.72947(10) 0.19571(7) 0.0182(3) Uani 1 1 d . . .
O3 O 0.52462(14) 0.51099(10) 0.22585(8) 0.0190(3) Uani 1 1 d . . .
O4 O 0.96881(15) 0.65780(12) 0.27172(8) 0.0264(3) Uani 1 1 d . . .
N1 N 0.89153(18) 0.83943(14) 0.33457(10) 0.0239(4) Uani 1 1 d . . .
N2 N 0.3358(2) 0.58224(15) 0.39505(10) 0.0291(4) Uani 1 1 d . . .
N3 N 0.75640(17) 0.61020(13) 0.12447(9) 0.0188(3) Uani 1 1 d . . .
N4 N 0.38941(18) 0.82181(13) 0.21582(10) 0.0219(4) Uani 1 1 d . . .
N5 N 0.75230(18) 0.48285(14) 0.33082(9) 0.0209(3) Uani 1 1 d . . .
N6 N 0.19780(18) 0.46718(14) 0.15087(10) 0.0216(4) Uani 1 1 d . . .
C1 C 0.6385(2) 0.75045(16) 0.40539(11) 0.0202(4) Uani 1 1 d . . .
C2 C 0.7177(2) 0.85466(16) 0.40764(11) 0.0222(4) Uani 1 1 d . . .
C3 C 0.7138(2) 0.92585(17) 0.46071(12) 0.0272(5) Uani 1 1 d . . .
H3 H 0.7670 0.9939 0.4620 0.036 Uiso 1 1 calc R . .
C4 C 0.6337(3) 0.8993(2) 0.51200(13) 0.0327(5) Uani 1 1 d . . .
C5 C 0.5549(2) 0.79714(19) 0.50877(12) 0.0299(5) Uani 1 1 d . . .
H5 H 0.5004 0.7778 0.5425 0.040 Uiso 1 1 calc R . .
C6 C 0.5547(2) 0.72276(17) 0.45683(11) 0.0234(4) Uani 1 1 d . . .
C7 C 0.7958(2) 0.89026(16) 0.34948(12) 0.0246(4) Uani 1 1 d . . .
H7a H 0.7285 0.8810 0.3052 0.033 Uiso 1 1 calc R . .
H7b H 0.8492 0.9625 0.3628 0.033 Uiso 1 1 calc R . .
C8 C 0.9891(2) 0.8441(2) 0.40128(13) 0.0354(6) Uani 1 1 d . . .
H8a H 1.0532 0.8138 0.3904 0.053 Uiso 1 1 calc R . .
H8b H 0.9384 0.8080 0.4343 0.053 Uiso 1 1 calc R . .
H8c H 1.0395 0.9137 0.4228 0.053 Uiso 1 1 calc R . .
C9 C 0.9687(3) 0.89208(19) 0.28270(14) 0.0356(6) Uani 1 1 d . . .
H9a H 1.0215 0.9617 0.3033 0.053 Uiso 1 1 calc R . .
H9b H 0.9044 0.8891 0.2394 0.053 Uiso 1 1 calc R . .
H9c H 1.0306 0.8598 0.2716 0.053 Uiso 1 1 calc R . .
C10 C 0.6323(3) 0.9787(2) 0.56955(15) 0.0449(7) Uani 1 1 d . . .
H10a H 0.6953 0.9814 0.6133 0.067 Uiso 1 1 calc R . .
H10b H 0.5401 0.9611 0.5781 0.067 Uiso 1 1 calc R . .
H10c H 0.6606 1.0437 0.5537 0.067 Uiso 1 1 calc R . .
C11 C 0.4630(2) 0.61350(17) 0.45230(11) 0.0246(4) Uani 1 1 d . . .
H11a H 0.5150 0.5710 0.4433 0.033 Uiso 1 1 calc R . .
H11b H 0.4371 0.6028 0.4982 0.033 Uiso 1 1 calc R . .
C12 C 0.2442(3) 0.6333(2) 0.41226(15) 0.0399(6) Uani 1 1 d . . .
H12a H 0.1633 0.6132 0.3738 0.060 Uiso 1 1 calc R . .
H12b H 0.2925 0.7054 0.4181 0.060 Uiso 1 1 calc R . .
H12c H 0.2165 0.6149 0.4562 0.060 Uiso 1 1 calc R . .
C13 C 0.2640(3) 0.4719(2) 0.38649(16) 0.0438(7) Uani 1 1 d . . .
H13a H 0.2400 0.4532 0.4311 0.066 Uiso 1 1 calc R . .
H13b H 0.3240 0.4391 0.3734 0.066 Uiso 1 1 calc R . .
H13c H 0.1809 0.4512 0.3494 0.066 Uiso 1 1 calc R . .
C14 C 0.5739(2) 0.74204(15) 0.12948(11) 0.0175(4) Uani 1 1 d . . .
C15 C 0.5788(2) 0.68180(15) 0.06806(11) 0.0182(4) Uani 1 1 d . . .
C16 C 0.5333(2) 0.70018(17) -0.00088(11) 0.0233(4) Uani 1 1 d . . .
H16 H 0.5398 0.6609 -0.0405 0.031 Uiso 1 1 calc R . .
C17 C 0.4785(2) 0.77504(19) -0.01273(12) 0.0281(5) Uani 1 1 d . . .
C18 C 0.4703(2) 0.83195(17) 0.04789(12) 0.0254(4) Uani 1 1 d . . .
H18 H 0.4330 0.8818 0.0415 0.034 Uiso 1 1 calc R . .
C19 C 0.5157(2) 0.81734(15) 0.11782(11) 0.0201(4) Uani 1 1 d . . .
C20 C 0.6224(2) 0.59197(15) 0.07495(11) 0.0179(4) Uani 1 1 d . . .
H20a H 0.5501 0.5397 0.0907 0.024 Uiso 1 1 calc R . .
H20b H 0.6267 0.5652 0.0274 0.024 Uiso 1 1 calc R . .
C21 C 0.8698(2) 0.69084(19) 0.10497(12) 0.0272(5) Uani 1 1 d . . .
H21a H 0.9558 0.7010 0.1374 0.041 Uiso 1 1 calc R . .
H21b H 0.8521 0.7526 0.1081 0.041 Uiso 1 1 calc R . .
H21c H 0.8759 0.6718 0.0566 0.041 Uiso 1 1 calc R . .
C22 C 0.7825(2) 0.51519(18) 0.12046(12) 0.0278(5) Uani 1 1 d . . .
H22a H 0.7899 0.4959 0.0724 0.042 Uiso 1 1 calc R . .
H22b H 0.7070 0.4627 0.1328 0.042 Uiso 1 1 calc R . .
H22c H 0.8676 0.5249 0.1536 0.042 Uiso 1 1 calc R . .
C23 C 0.4285(3) 0.7920(2) -0.08842(13) 0.0423(7) Uani 1 1 d . . .
H23a H 0.4725 0.7659 -0.1210 0.063 Uiso 1 1 calc R . .
H23b H 0.4519 0.8634 -0.0893 0.063 Uiso 1 1 calc R . .
H23c H 0.3295 0.7575 -0.1028 0.063 Uiso 1 1 calc R . .
C24 C 0.5026(2) 0.87967(15) 0.18153(11) 0.0217(4) Uani 1 1 d . . .
H24a H 0.5898 0.9043 0.2169 0.029 Uiso 1 1 calc R . .
H24b H 0.4851 0.9381 0.1661 0.029 Uiso 1 1 calc R . .
C25 C 0.2539(2) 0.80281(18) 0.16992(13) 0.0291(5) Uani 1 1 d . . .
H25a H 0.1819 0.7639 0.1924 0.044 Uiso 1 1 calc R . .
H25b H 0.2462 0.7657 0.1241 0.044 Uiso 1 1 calc R . .
H25c H 0.2444 0.8663 0.1630 0.044 Uiso 1 1 calc R . .
C26 C 0.4009(3) 0.87743(19) 0.28583(12) 0.0310(5) Uani 1 1 d . . .
H26a H 0.3987 0.9432 0.2798 0.046 Uiso 1 1 calc R . .
H26b H 0.4869 0.8850 0.3173 0.046 Uiso 1 1 calc R . .
H26c H 0.3245 0.8406 0.3064 0.046 Uiso 1 1 calc R . .
C27 C 0.4582(2) 0.41275(15) 0.22440(11) 0.0180(4) Uani 1 1 d . . .
C28 C 0.5048(2) 0.36046(16) 0.27716(11) 0.0214(4) Uani 1 1 d . . .
C29 C 0.4384(2) 0.25568(17) 0.27205(13) 0.0283(5) Uani 1 1 d . . .
H29 H 0.4712 0.2224 0.3067 0.038 Uiso 1 1 calc R . .
C30 C 0.3246(3) 0.19932(17) 0.21683(14) 0.0312(5) Uani 1 1 d . . .
C31 C 0.2740(2) 0.25213(16) 0.16797(13) 0.0265(5) Uani 1 1 d . . .
H31 H 0.1958 0.2163 0.1318 0.035 Uiso 1 1 calc R . .
C32 C 0.3364(2) 0.35693(15) 0.17141(11) 0.0202(4) Uani 1 1 d . . .
C33 C 0.6149(2) 0.41923(17) 0.34308(11) 0.0223(4) Uani 1 1 d . . .
H33a H 0.5798 0.4628 0.3690 0.030 Uiso 1 1 calc R . .
H33b H 0.6287 0.3714 0.3742 0.030 Uiso 1 1 calc R . .
C34 C 0.8162(2) 0.41979(18) 0.29690(13) 0.0285(5) Uani 1 1 d . . .
H34a H 0.9035 0.4624 0.2880 0.043 Uiso 1 1 calc R . .
H34b H 0.7555 0.3822 0.2521 0.043 Uiso 1 1 calc R . .
H34c H 0.8312 0.3735 0.3284 0.043 Uiso 1 1 calc R . .
C35 C 0.8423(2) 0.53631(19) 0.40125(12) 0.0292(5) Uani 1 1 d . . .
H35a H 0.8548 0.4876 0.4311 0.044 Uiso 1 1 calc R . .
H35b H 0.7999 0.5764 0.4241 0.044 Uiso 1 1 calc R . .
H35c H 0.9311 0.5797 0.3945 0.044 Uiso 1 1 calc R . .
C36 C 0.2588(3) 0.08503(19) 0.20937(18) 0.0478(7) Uani 1 1 d . . .
H36a H 0.3148 0.0551 0.1883 0.072 Uiso 1 1 calc R . .
H36b H 0.1674 0.0619 0.1790 0.072 Uiso 1 1 calc R . .
H36c H 0.2522 0.0655 0.2561 0.072 Uiso 1 1 calc R . .
C37 C 0.2736(2) 0.41070(16) 0.11916(11) 0.0198(4) Uani 1 1 d . . .
H37a H 0.3470 0.4577 0.1006 0.026 Uiso 1 1 calc R . .
H37b H 0.2100 0.3611 0.0788 0.026 Uiso 1 1 calc R . .
C38 C 0.0768(2) 0.3982(2) 0.17272(14) 0.0329(5) Uani 1 1 d . . .
H38a H 0.0289 0.4364 0.1927 0.049 Uiso 1 1 calc R . .
H38b H 0.1066 0.3618 0.2083 0.049 Uiso 1 1 calc R . .
H38c H 0.0154 0.3509 0.1315 0.049 Uiso 1 1 calc R . .
C39 C 0.1542(3) 0.52490(19) 0.09783(14) 0.0314(5) Uani 1 1 d . . .
H39a H 0.0923 0.4790 0.0562 0.047 Uiso 1 1 calc R . .
H39b H 0.2344 0.5702 0.0840 0.047 Uiso 1 1 calc R . .
H39c H 0.1074 0.5634 0.1186 0.047 Uiso 1 1 calc R . .
C40 C 0.8825(3) 0.1483(2) 0.27667(19) 0.0367(12) Uani 0.55 1 d PGU A 1
C41 C 0.7622(4) 0.1408(5) 0.3010(2) 0.0511(16) Uani 0.55 1 d PGU A 1
H41 H 0.6763 0.1156 0.2689 0.068 Uiso 0.55 1 calc PR A 1
C42 C 0.7707(6) 0.1712(7) 0.3737(3) 0.066(3) Uani 0.55 1 d PGU A 1
H42 H 0.6905 0.1661 0.3899 0.088 Uiso 0.55 1 calc PR A 1
C43 C 0.8994(7) 0.2090(5) 0.4219(2) 0.071(2) Uani 0.55 1 d PGU A 1
H43 H 0.9051 0.2292 0.4703 0.094 Uiso 0.55 1 calc PR A 1
C44 C 1.0197(5) 0.2165(3) 0.3975(2) 0.0652(19) Uani 0.55 1 d PGU A 1
H44 H 1.1056 0.2418 0.4297 0.087 Uiso 0.55 1 calc PR A 1
C45 C 1.0112(4) 0.1862(3) 0.3249(2) 0.062(2) Uani 0.55 1 d PGU A 1
H45 H 1.0914 0.1912 0.3086 0.083 Uiso 0.55 1 calc PR A 1
C46 C 0.8731(5) 0.1148(4) 0.19651(19) 0.0576(15) Uani 0.55 1 d PGU A 1
H46a H 0.7778 0.0908 0.1709 0.086 Uiso 0.55 1 calc PR A 1
H46b H 0.9082 0.0613 0.1921 0.086 Uiso 0.55 1 calc PR A 1
H46c H 0.9273 0.1714 0.1766 0.086 Uiso 0.55 1 calc PR A 1
C40' C 0.9934(5) 0.1901(4) 0.3572(3) 0.060(2) Uani 0.45 1 d PGU B 2
C41' C 0.9607(6) 0.1678(4) 0.2822(3) 0.071(2) Uani 0.45 1 d PGU B 2
H41' H 1.0297 0.1687 0.2574 0.094 Uiso 0.45 1 calc PR B 2
C42' C 0.8246(7) 0.1442(5) 0.2444(3) 0.067(2) Uani 0.45 1 d PGU B 2
H42' H 0.8029 0.1294 0.1944 0.089 Uiso 0.45 1 calc PR B 2
C43' C 0.7212(6) 0.1429(6) 0.2816(4) 0.079(3) Uani 0.45 1 d PGU B 2
H43' H 0.6305 0.1272 0.2564 0.105 Uiso 0.45 1 calc PR B 2
C44' C 0.7538(6) 0.1652(8) 0.3567(4) 0.055(2) Uani 0.45 1 d PGU B 2
H44' H 0.6849 0.1643 0.3815 0.073 Uiso 0.45 1 calc PR B 2
C45' C 0.8899(7) 0.1887(6) 0.3945(3) 0.065(2) Uani 0.45 1 d PGU B 2
H45' H 0.9117 0.2036 0.4445 0.087 Uiso 0.45 1 calc PR B 2
C46' C 1.1436(5) 0.2161(6) 0.3990(5) 0.098(4) Uani 0.45 1 d PGU B 2
H46a' H 1.1483 0.2293 0.4497 0.148 Uiso 0.45 1 calc PR B 2
H46b' H 1.2044 0.2751 0.3841 0.148 Uiso 0.45 1 calc PR B 2
H46c' H 1.1718 0.1600 0.3891 0.148 Uiso 0.45 1 calc PR B 2
C47 C 1.0775(4) 0.9953(3) -0.0003(3) 0.0532(15) Uani 0.50 1 d PGU C -1
C48 C 0.9660(4) 0.9198(3) 0.0169(3) 0.051(2) Uani 0.50 1 d PGU C -1
H48 H 0.9711 0.8570 0.0234 0.068 Uiso 0.50 1 calc PR C -1
C48' C 1.0699(4) 1.0894(3) -0.0101(3) 0.057(2) Uani 0.50 1 d PGU C -1
H48' H 1.1442 1.1398 -0.0216 0.075 Uiso 0.50 1 calc PR C -1
C49 C 0.8469(4) 0.9384(3) 0.0243(3) 0.0559(16) Uani 0.50 1 d PGU C -1
H49 H 0.7726 0.8880 0.0357 0.074 Uiso 0.50 1 calc PR C -1
C50 C 0.8393(5) 1.0325(4) 0.0145(3) 0.069(2) Uani 0.50 1 d PGU C -1
H50 H 0.7599 1.0449 0.0194 0.092 Uiso 0.50 1 calc PR C -1
C50' C 1.2090(5) 0.9748(5) -0.0085(4) 0.090(4) Uani 0.50 1 d PGU C -1
H50a' H 1.1974 0.9069 0.0000 0.136 Uiso 0.50 1 calc PR C -1
H50b' H 1.2878 1.0223 0.0259 0.136 Uiso 0.50 1 calc PR C -1
H50c' H 1.2237 0.9823 -0.0563 0.136 Uiso 0.50 1 calc PR C -1
C51 C 0.9508(5) 1.1080(3) -0.0027(3) 0.0675(19) Uani 0.50 1 d PGU C -1
H51 H 0.9458 1.1708 -0.0093 0.090 Uiso 0.50 1 calc PR C -1
H4 H 1.0636 0.6743 0.2822 0.040 Uiso 1 1 d . D -1


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 O4 2.2725(15) . ?
Ce1 O1 2.3373(14) . ?
Ce1 O2 2.3598(13) . ?
Ce1 O3 2.3804(14) . ?
Ce1 N3 2.6979(17) . ?
Ce1 N1 2.7393(19) . ?
Ce1 N5 2.7488(17) . ?
K1 O3 2.6623(15) . ?
K1 O1 2.7480(15) . ?
K1 O2 2.8064(14) . ?
K1 N4 2.8643(18) . ?
K1 N6 2.8900(19) . ?
K1 N2 2.8953(19) . ?
O1 C1 1.327(2) . ?
O2 C14 1.324(2) . ?
O3 C27 1.322(2) . ?
N1 C8 1.469(3) . ?
N1 C9 1.474(3) . ?
N1 C7 1.481(3) . ?
N2 C12 1.458(3) . ?
N2 C13 1.466(3) . ?
N2 C11 1.475(3) . ?
N3 C21 1.464(3) . ?
N3 C22 1.470(3) . ?
N3 C20 1.478(2) . ?
N4 C25 1.459(3) . ?
N4 C26 1.460(3) . ?
N4 C24 1.481(3) . ?
N5 C34 1.468(3) . ?
N5 C35 1.473(3) . ?
N5 C33 1.483(3) . ?
N6 C38 1.461(3) . ?
N6 C39 1.464(3) . ?
N6 C37 1.478(3) . ?
C1 C2 1.417(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.509(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.389(4) . ?
C4 C10 1.517(3) . ?
C5 C6 1.390(3) . ?
C6 C11 1.502(3) . ?
C14 C15 1.415(3) . ?
C14 C19 1.422(3) . ?
C15 C16 1.396(3) . ?
C15 C20 1.509(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.391(3) . ?
C17 C23 1.516(3) . ?
C18 C19 1.393(3) . ?
C19 C24 1.501(3) . ?
C27 C32 1.415(3) . ?
C27 C28 1.417(3) . ?
C28 C29 1.395(3) . ?
C28 C33 1.506(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.391(3) . ?
C30 C36 1.512(3) . ?
C31 C32 1.395(3) . ?
C32 C37 1.504(3) . ?
C40 C45 1.3949 . ?
C40 C41 1.3950 . ?
C40 C46 1.5401 . ?
C41 C42 1.3949 . ?
C42 C43 1.3950 . ?
C43 C44 1.3950 . ?
C44 C45 1.3950 . ?
C40' C41' 1.3948 . ?
C40' C45' 1.3950 . ?
C40' C46' 1.5401 . ?
C41' C42' 1.3950 . ?
C42' C43' 1.3951 . ?
C43' C44' 1.3951 . ?
C44' C45' 1.3950 . ?
C47 C48' 1.3949 . ?
C47 C48 1.3950 . ?
C47 C50' 1.5402 . ?
C48 C49 1.3951 . ?
C48' C51 1.3951 . ?
C49 C50 1.3950 . ?
C50 C51 1.3950 . ?

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 Ce1 O1 128.70(5) . . ?
O4 Ce1 O2 129.14(5) . . ?
O1 Ce1 O2 85.08(5) . . ?
O4 Ce1 O3 134.44(5) . . ?
O1 Ce1 O3 80.86(5) . . ?
O2 Ce1 O3 80.15(5) . . ?
O4 Ce1 N3 77.47(5) . . ?
O1 Ce1 N3 153.18(5) . . ?
O2 Ce1 N3 71.21(5) . . ?
O3 Ce1 N3 82.83(5) . . ?
O4 Ce1 N1 78.09(6) . . ?
O1 Ce1 N1 70.25(5) . . ?
O2 Ce1 N1 81.41(5) . . ?
O3 Ce1 N1 146.81(5) . . ?
N3 Ce1 N1 116.61(5) . . ?
O4 Ce1 N5 77.56(5) . . ?
O1 Ce1 N5 84.62(5) . . ?
O2 Ce1 N5 150.83(5) . . ?
O3 Ce1 N5 71.30(5) . . ?
N3 Ce1 N5 110.01(5) . . ?
N1 Ce1 N5 120.12(5) . . ?
O3 K1 O1 68.86(4) . . ?
O3 K1 O2 67.78(4) . . ?
O1 K1 O2 69.74(4) . . ?
O3 K1 N4 135.01(5) . . ?
O1 K1 N4 106.62(5) . . ?
O2 K1 N4 68.95(5) . . ?
O3 K1 N6 72.80(5) . . ?
O1 K1 N6 139.48(5) . . ?
O2 K1 N6 107.21(5) . . ?
N4 K1 N6 109.53(5) . . ?
O3 K1 N2 101.35(5) . . ?
O1 K1 N2 70.42(5) . . ?
O2 K1 N2 139.93(5) . . ?
N4 K1 N2 119.72(6) . . ?
N6 K1 N2 105.58(5) . . ?
C1 O1 Ce1 145.73(13) . . ?
C1 O1 K1 103.93(12) . . ?
Ce1 O1 K1 90.23(5) . . ?
C14 O2 Ce1 144.20(12) . . ?
C14 O2 K1 108.88(11) . . ?
Ce1 O2 K1 88.37(4) . . ?
C27 O3 Ce1 143.57(12) . . ?
C27 O3 K1 117.27(11) . . ?
Ce1 O3 K1 91.41(5) . . ?
C8 N1 C9 109.89(19) . . ?
C8 N1 C7 110.47(18) . . ?
C9 N1 C7 107.92(18) . . ?
C8 N1 Ce1 113.11(15) . . ?
C9 N1 Ce1 104.47(14) . . ?
C7 N1 Ce1 110.70(12) . . ?
C12 N2 C13 110.2(2) . . ?
C12 N2 C11 110.84(19) . . ?
C13 N2 C11 109.2(2) . . ?
C12 N2 K1 106.16(14) . . ?
C13 N2 K1 107.90(15) . . ?
C11 N2 K1 112.47(12) . . ?
C21 N3 C22 110.17(17) . . ?
C21 N3 C20 110.83(16) . . ?
C22 N3 C20 108.30(16) . . ?
C21 N3 Ce1 112.35(13) . . ?
C22 N3 Ce1 102.52(12) . . ?
C20 N3 Ce1 112.29(11) . . ?
C25 N4 C26 109.58(17) . . ?
C25 N4 C24 110.61(17) . . ?
C26 N4 C24 110.33(18) . . ?
C25 N4 K1 108.66(13) . . ?
C26 N4 K1 100.40(13) . . ?
C24 N4 K1 116.72(12) . . ?
C34 N5 C35 109.24(17) . . ?
C34 N5 C33 110.71(17) . . ?
C35 N5 C33 108.03(16) . . ?
C34 N5 Ce1 114.96(12) . . ?
C35 N5 Ce1 100.09(13) . . ?
C33 N5 Ce1 113.05(12) . . ?
C38 N6 C39 110.09(18) . . ?
C38 N6 C37 110.98(17) . . ?
C39 N6 C37 109.03(17) . . ?
C38 N6 K1 117.82(14) . . ?
C39 N6 K1 99.22(13) . . ?
C37 N6 K1 108.92(12) . . ?
O1 C1 C2 121.36(18) . . ?
O1 C1 C6 120.29(19) . . ?
C2 C1 C6 118.33(19) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 119.4(2) . . ?
C1 C2 C7 120.90(19) . . ?
C2 C3 C4 122.6(2) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C10 121.0(2) . . ?
C3 C4 C10 121.4(2) . . ?
C4 C5 C6 122.3(2) . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C11 121.1(2) . . ?
C1 C6 C11 119.07(19) . . ?
N1 C7 C2 116.25(18) . . ?
N2 C11 C6 112.72(18) . . ?
O2 C14 C15 121.81(17) . . ?
O2 C14 C19 120.60(18) . . ?
C15 C14 C19 117.59(18) . . ?
C16 C15 C14 120.11(18) . . ?
C16 C15 C20 118.44(18) . . ?
C14 C15 C20 121.29(17) . . ?
C17 C16 C15 122.6(2) . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C23 121.9(2) . . ?
C16 C17 C23 121.2(2) . . ?
C17 C18 C19 122.7(2) . . ?
C18 C19 C14 120.03(19) . . ?
C18 C19 C24 120.71(18) . . ?
C14 C19 C24 119.26(18) . . ?
N3 C20 C15 116.99(16) . . ?
N4 C24 C19 112.72(17) . . ?
O3 C27 C32 121.21(18) . . ?
O3 C27 C28 120.98(19) . . ?
C32 C27 C28 117.79(18) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 C33 119.72(19) . . ?
C27 C28 C33 119.91(18) . . ?
C30 C29 C28 122.2(2) . . ?
C31 C30 C29 117.4(2) . . ?
C31 C30 C36 120.9(2) . . ?
C29 C30 C36 121.7(2) . . ?
C30 C31 C32 122.3(2) . . ?
C31 C32 C27 120.01(19) . . ?
C31 C32 C37 119.98(19) . . ?
C27 C32 C37 120.00(18) . . ?
N5 C33 C28 116.68(17) . . ?
N6 C37 C32 113.81(16) . . ?
C45 C40 C41 120.0 . . ?
C45 C40 C46 120.0 . . ?
C41 C40 C46 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C40 C45 C44 120.0 . . ?
C41' C40' C45' 120.0 . . ?
C41' C40' C46' 120.0 . . ?
C45' C40' C46' 120.0 . . ?
C40' C41' C42' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C40' C45' C44' 120.0 . . ?
C48' C47 C48 120.0 . . ?
C48' C47 C50' 120.0 . . ?
C48 C47 C50' 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48' C51 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C50 C51 C48' 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.068


#===END
