#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/93/1529391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1529391
loop_
_publ_author_name
'Levin, Jessica R.'
'Dorfner, Walter L.'
'Carroll, Patrick J.'
'Schelter, Eric J.'
_publ_section_title
;
 Control of cerium oxidation state through metal complex secondary
 structures
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              6925
_journal_paper_doi               10.1039/C5SC02607E
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C83 H75 Ce K5 N15'
_chemical_formula_weight         1618.20
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                93.849(5)
_cell_angle_beta                 101.333(5)
_cell_angle_gamma                107.292(5)
_cell_formula_units_Z            2
_cell_length_a                   15.2003(12)
_cell_length_b                   15.4668(12)
_cell_length_c                   18.0353(15)
_cell_measurement_temperature    143(1)
_cell_volume                     3933.7(6)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95153
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1662
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Pyridine hexanes'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.264
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         17890
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+6.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                13252
_reflns_number_total             17890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02607e2.cif
_cod_data_source_block           CMPD3(UP4331)
_cod_depositor_comments
'Adding full bibliography for 1529389--1529391.cif.'
_cod_original_cell_volume        3933.7(5)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               1529391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.624997(17) 0.443100(16) 0.261514(13) 0.02659(8) Uani 1 1 d . A .
K1 K 0.9144(3) 0.85950(18) 0.35750(18) 0.1563(12) Uani 1 1 d . . .
K2 K 0.40714(9) 0.24196(8) 0.23828(8) 0.0577(3) Uani 1 1 d . A .
K3 K 0.78301(8) 0.33162(8) 0.19137(7) 0.0492(3) Uani 1 1 d . A .
K4 K 0.64650(9) 0.54686(9) 0.46353(7) 0.0561(3) Uani 1 1 d . . .
K5 K 0.58702(9) 0.62487(7) 0.11401(6) 0.0503(3) Uani 1 1 d . . .
N1 N 0.5031(2) 0.4212(2) 0.3445(2) 0.0316(8) Uani 1 1 d . A .
N2 N 0.4622(3) 0.4380(2) 0.2684(2) 0.0323(8) Uani 1 1 d . . .
N3 N 0.7559(3) 0.5615(3) 0.3440(2) 0.0448(10) Uani 1 1 d . A .
N4 N 0.6885(3) 0.6116(3) 0.3330(2) 0.0368(8) Uani 1 1 d . A .
N5 N 0.5904(2) 0.4499(2) 0.12112(19) 0.0293(7) Uani 1 1 d . A .
N6 N 0.6916(3) 0.4643(3) 0.1464(2) 0.0342(8) Uani 1 1 d . . .
N7 N 0.6851(3) 0.3220(2) 0.3089(2) 0.0325(8) Uani 1 1 d . . .
N8 N 0.6050(3) 0.2764(2) 0.2455(2) 0.0328(8) Uani 1 1 d . A .
C1 C 0.4396(3) 0.3724(3) 0.3813(2) 0.0335(9) Uani 1 1 d . A .
C2 C 0.3395(3) 0.3509(3) 0.3568(3) 0.0410(11) Uani 1 1 d . . .
H2 H 0.3146 0.3757 0.3153 0.055 Uiso 1 1 calc R A .
C3 C 0.2782(4) 0.2932(4) 0.3941(3) 0.0518(13) Uani 1 1 d . . .
H3 H 0.2132 0.2785 0.3759 0.069 Uiso 1 1 calc R . .
C4 C 0.3127(4) 0.2572(4) 0.4583(3) 0.0549(14) Uani 1 1 d . . .
H4 H 0.2717 0.2176 0.4823 0.073 Uiso 1 1 calc R A .
C5 C 0.4101(4) 0.2822(4) 0.4853(3) 0.0497(13) Uani 1 1 d . . .
H5 H 0.4339 0.2605 0.5292 0.066 Uiso 1 1 calc R . .
C6 C 0.4724(4) 0.3379(3) 0.4495(3) 0.0384(10) Uani 1 1 d . . .
H6 H 0.5371 0.3535 0.4699 0.051 Uiso 1 1 calc R . .
C7 C 0.4378(3) 0.5152(3) 0.2668(2) 0.0314(9) Uani 1 1 d . A .
C8 C 0.4091(3) 0.5429(3) 0.1948(3) 0.0395(10) Uani 1 1 d . A .
H8 H 0.4062 0.5062 0.1508 0.053 Uiso 1 1 calc R . .
C9 C 0.3854(4) 0.6215(4) 0.1875(3) 0.0495(13) Uani 1 1 d . . .
H9 H 0.3679 0.6372 0.1392 0.066 Uiso 1 1 calc R A .
C10 C 0.3872(4) 0.6772(4) 0.2510(3) 0.0541(14) Uani 1 1 d . A .
H10 H 0.3721 0.7310 0.2463 0.072 Uiso 1 1 calc R . .
C11 C 0.4121(4) 0.6510(4) 0.3219(3) 0.0497(13) Uani 1 1 d . . .
H11 H 0.4125 0.6874 0.3652 0.066 Uiso 1 1 calc R A .
C12 C 0.4363(3) 0.5722(3) 0.3303(3) 0.0398(10) Uani 1 1 d . A .
H12 H 0.4519 0.5566 0.3790 0.053 Uiso 1 1 calc R . .
C13 C 0.8382(3) 0.6042(3) 0.3968(3) 0.0379(10) Uani 1 1 d . A .
C14 C 0.8590(3) 0.6871(3) 0.4428(3) 0.0409(11) Uani 1 1 d . A .
H14 H 0.8145 0.7179 0.4384 0.054 Uiso 1 1 calc R . .
C15 C 0.9448(4) 0.7244(4) 0.4950(3) 0.0557(14) Uani 1 1 d . A .
H15 H 0.9564 0.7798 0.5248 0.074 Uiso 1 1 calc R . .
C16 C 1.0130(4) 0.6826(4) 0.5041(3) 0.0557(14) Uani 1 1 d . . .
H16 H 1.0701 0.7084 0.5396 0.074 Uiso 1 1 calc R A .
C17 C 0.9942(4) 0.6007(4) 0.4588(3) 0.0555(14) Uani 1 1 d . A .
H17 H 1.0399 0.5715 0.4630 0.074 Uiso 1 1 calc R . .
C18 C 0.9096(4) 0.5622(4) 0.4080(3) 0.0505(13) Uani 1 1 d . . .
H18 H 0.8985 0.5060 0.3796 0.067 Uiso 1 1 calc R A .
C19 C 0.7080(3) 0.6789(3) 0.2881(3) 0.0364(10) Uani 1 1 d . A .
C20 C 0.7794(4) 0.6950(5) 0.2477(3) 0.0646(17) Uani 1 1 d . A .
H20 H 0.8175 0.6576 0.2508 0.086 Uiso 1 1 calc R . .
C21 C 0.7950(5) 0.7650(6) 0.2034(5) 0.097(3) Uani 1 1 d . A .
H21 H 0.8431 0.7737 0.1770 0.129 Uiso 1 1 calc R . .
C22 C 0.7397(5) 0.8225(5) 0.1977(5) 0.088(3) Uani 1 1 d . A .
H22 H 0.7518 0.8714 0.1697 0.117 Uiso 1 1 calc R . .
C23 C 0.6663(5) 0.8051(4) 0.2348(4) 0.0660(18) Uani 1 1 d . A .
H23 H 0.6270 0.8413 0.2298 0.088 Uiso 1 1 calc R . .
C24 C 0.6498(4) 0.7362(3) 0.2787(3) 0.0474(12) Uani 1 1 d . A .
H24 H 0.5997 0.7265 0.3029 0.063 Uiso 1 1 calc R . .
C25 C 0.5398(3) 0.3721(3) 0.0713(2) 0.0298(9) Uani 1 1 d . . .
C26 C 0.4402(3) 0.3397(3) 0.0628(2) 0.0352(10) Uani 1 1 d . . .
H26 H 0.4118 0.3724 0.0901 0.047 Uiso 1 1 calc R . .
C27 C 0.3844(4) 0.2608(3) 0.0151(3) 0.0464(12) Uani 1 1 d . . .
H27 H 0.3195 0.2405 0.0117 0.062 Uiso 1 1 calc R A .
C28 C 0.4238(4) 0.2113(3) -0.0278(3) 0.0523(14) Uani 1 1 d . . .
H28 H 0.3861 0.1584 -0.0601 0.070 Uiso 1 1 calc R . .
C29 C 0.5204(5) 0.2422(4) -0.0216(3) 0.0512(14) Uani 1 1 d . . .
H29 H 0.5471 0.2094 -0.0505 0.068 Uiso 1 1 calc R A .
C30 C 0.5792(4) 0.3211(3) 0.0264(3) 0.0389(10) Uani 1 1 d . . .
H30 H 0.6439 0.3403 0.0291 0.052 Uiso 1 1 calc R . .
C31 C 0.7489(3) 0.5064(3) 0.1021(3) 0.0367(10) Uani 1 1 d . A .
C32 C 0.8487(4) 0.5326(4) 0.1312(3) 0.0489(12) Uani 1 1 d . . .
H32 H 0.8719 0.5233 0.1807 0.065 Uiso 1 1 calc R A .
C33 C 0.9113(4) 0.5713(5) 0.0881(4) 0.0675(18) Uani 1 1 d . A .
H33 H 0.9759 0.5878 0.1090 0.090 Uiso 1 1 calc R . .
C34 C 0.8803(5) 0.5861(5) 0.0141(4) 0.075(2) Uani 1 1 d . . .
H34 H 0.9232 0.6107 -0.0152 0.099 Uiso 1 1 calc R A .
C35 C 0.7839(4) 0.5634(4) -0.0151(3) 0.0605(16) Uani 1 1 d . A .
H35 H 0.7623 0.5741 -0.0645 0.081 Uiso 1 1 calc R . .
C36 C 0.7193(4) 0.5256(3) 0.0267(3) 0.0412(11) Uani 1 1 d . . .
H36 H 0.6551 0.5122 0.0055 0.055 Uiso 1 1 calc R A .
C37 C 0.6772(3) 0.2951(3) 0.3785(2) 0.0327(9) Uani 1 1 d . A .
C38 C 0.7436(3) 0.3483(3) 0.4441(3) 0.0415(11) Uani 1 1 d . . .
H38 H 0.7901 0.4007 0.4384 0.055 Uiso 1 1 calc R A .
C39 C 0.7411(4) 0.3244(4) 0.5166(3) 0.0498(13) Uani 1 1 d . A .
H39 H 0.7855 0.3610 0.5586 0.066 Uiso 1 1 calc R . .
C40 C 0.6730(4) 0.2465(4) 0.5271(3) 0.0482(13) Uani 1 1 d . . .
H40 H 0.6721 0.2298 0.5756 0.064 Uiso 1 1 calc R A .
C41 C 0.6069(4) 0.1947(3) 0.4641(3) 0.0455(12) Uani 1 1 d . A .
H41 H 0.5603 0.1429 0.4707 0.061 Uiso 1 1 calc R . .
C42 C 0.6078(4) 0.2175(3) 0.3910(3) 0.0383(10) Uani 1 1 d . . .
H42 H 0.5619 0.1810 0.3498 0.051 Uiso 1 1 calc R A .
C43 C 0.6028(4) 0.1948(3) 0.2120(3) 0.0399(11) Uani 1 1 d . . .
C44 C 0.5353(4) 0.1543(3) 0.1425(3) 0.0461(12) Uani 1 1 d . A .
H44 H 0.4948 0.1854 0.1211 0.061 Uiso 1 1 calc R . .
C45 C 0.5280(6) 0.0711(4) 0.1059(3) 0.069(2) Uani 1 1 d . . .
H45 H 0.4829 0.0469 0.0606 0.092 Uiso 1 1 calc R A .
C46 C 0.5869(6) 0.0226(4) 0.1358(4) 0.083(2) Uani 1 1 d . A .
H46 H 0.5810 -0.0343 0.1112 0.110 Uiso 1 1 calc R . .
C47 C 0.6538(6) 0.0594(4) 0.2016(4) 0.075(2) Uani 1 1 d . . .
H47 H 0.6937 0.0269 0.2211 0.099 Uiso 1 1 calc R A .
C48 C 0.6646(5) 0.1445(3) 0.2411(3) 0.0527(14) Uani 1 1 d . A .
H48 H 0.7114 0.1681 0.2856 0.070 Uiso 1 1 calc R . .
N9 N 1.0464(5) 0.8117(5) 0.2908(5) 0.110(2) Uani 1 1 d U A .
C49 C 1.0292(6) 0.7251(6) 0.3002(6) 0.106(3) Uani 1 1 d U A .
H49 H 0.9728 0.6953 0.3135 0.141 Uiso 1 1 calc R . .
C50 C 1.0869(6) 0.6781(7) 0.2919(5) 0.099(2) Uani 1 1 d U . .
H50 H 1.0690 0.6162 0.2969 0.132 Uiso 1 1 calc R A .
C51 C 1.1680(7) 0.7172(8) 0.2770(5) 0.112(3) Uani 1 1 d U A .
H51 H 1.2098 0.6851 0.2717 0.149 Uiso 1 1 calc R . .
C52 C 1.1901(8) 0.8105(9) 0.2690(8) 0.143(4) Uani 1 1 d U . .
H52 H 1.2508 0.8421 0.2644 0.190 Uiso 1 1 calc R A .
C53 C 1.1277(8) 0.8553(8) 0.2679(8) 0.147(4) Uani 1 1 d U A .
H53 H 1.1383 0.9130 0.2525 0.196 Uiso 1 1 calc R . .
N10 N 0.8002(8) 0.9317(5) 0.4357(6) 0.126(3) Uani 1 1 d U A .
C54 C 0.8639(8) 0.9689(7) 0.4945(7) 0.105(3) Uani 1 1 d U A .
H54 H 0.9013 0.9346 0.5149 0.140 Uiso 1 1 calc R . .
C55 C 0.8811(7) 1.0447(7) 0.5269(5) 0.105(3) Uani 1 1 d U . .
H55 H 0.9315 1.0663 0.5693 0.140 Uiso 1 1 calc R A .
C56 C 0.8325(8) 1.0955(5) 0.5048(6) 0.105(3) Uani 1 1 d U A .
H56 H 0.8479 1.1537 0.5311 0.139 Uiso 1 1 calc R . .
C57 C 0.7566(7) 1.0662(8) 0.4421(6) 0.108(3) Uani 1 1 d U . .
H57 H 0.7196 1.1024 0.4252 0.143 Uiso 1 1 calc R A .
C58 C 0.7398(8) 0.9776(9) 0.4061(5) 0.122(3) Uani 1 1 d U A .
H58 H 0.6899 0.9512 0.3641 0.162 Uiso 1 1 calc R . .
N11 N 0.9601(10) 1.0193(6) 0.2940(7) 0.102(4) Uani 0.50 1 d PGU A 1
C59 C 0.9767(11) 1.0161(7) 0.2207(7) 0.132(6) Uani 0.50 1 d PGU A 1
H59 H 0.9866 0.9647 0.1987 0.175 Uiso 0.50 1 calc PR A 1
C60 C 0.9784(12) 1.0902(9) 0.1802(6) 0.126(6) Uani 0.50 1 d PGU A 1
H60 H 0.9895 1.0881 0.1313 0.168 Uiso 0.50 1 calc PR A 1
C61 C 0.9636(11) 1.1673(8) 0.2131(7) 0.125(6) Uani 0.50 1 d PGU A 1
H61 H 0.9647 1.2167 0.1862 0.166 Uiso 0.50 1 calc PR A 1
C62 C 0.9470(11) 1.1705(7) 0.2865(7) 0.110(5) Uani 0.50 1 d PGU A 1
H62 H 0.9371 1.2219 0.3084 0.146 Uiso 0.50 1 calc PR A 1
C63 C 0.9453(10) 1.0964(7) 0.3270(5) 0.090(5) Uani 0.50 1 d PGU A 1
H63 H 0.9343 1.0985 0.3759 0.119 Uiso 0.50 1 calc PR A 1
N11' N 0.9666(9) 1.0494(8) 0.3242(6) 0.101(4) Uani 0.50 1 d PGU A 2
C59' C 1.0551(8) 1.0739(9) 0.3060(7) 0.101(4) Uani 0.50 1 d PGU A 2
H59' H 1.1017 1.0512 0.3304 0.134 Uiso 0.50 1 calc PR A 2
C60' C 1.0735(8) 1.1323(9) 0.2513(8) 0.112(5) Uani 0.50 1 d PGU A 2
H60' H 1.1324 1.1485 0.2392 0.149 Uiso 0.50 1 calc PR A 2
C61' C 1.0034(11) 1.1662(9) 0.2148(7) 0.117(5) Uani 0.50 1 d PGU A 2
H61' H 1.0157 1.2051 0.1783 0.156 Uiso 0.50 1 calc PR A 2
C62' C 0.9150(9) 1.1418(10) 0.2330(8) 0.133(6) Uani 0.50 1 d PGU A 2
H62' H 0.8683 1.1644 0.2086 0.177 Uiso 0.50 1 calc PR A 2
C63' C 0.8966(7) 1.0834(10) 0.2877(8) 0.116(5) Uani 0.50 1 d PGU A 2
H63' H 0.8376 1.0671 0.2998 0.154 Uiso 0.50 1 calc PR A 2
N12 N 0.2268(5) 0.1667(5) 0.1360(5) 0.096(2) Uani 1 1 d U . .
C64 C 0.1771(8) 0.2156(7) 0.0992(7) 0.123(3) Uani 1 1 d U A .
H64 H 0.1844 0.2735 0.1226 0.164 Uiso 1 1 calc R . .
C65 C 0.1152(8) 0.1848(10) 0.0279(9) 0.151(5) Uani 1 1 d U . .
H65 H 0.0819 0.2211 0.0047 0.201 Uiso 1 1 calc R A .
C66 C 0.1049(9) 0.1021(10) -0.0063(9) 0.171(6) Uani 1 1 d U A .
H66 H 0.0637 0.0800 -0.0538 0.228 Uiso 1 1 calc R . .
C67 C 0.1556(10) 0.0491(9) 0.0290(8) 0.171(5) Uani 1 1 d U . .
H67 H 0.1501 -0.0085 0.0060 0.228 Uiso 1 1 calc R A .
C68 C 0.2155(7) 0.0861(7) 0.1008(6) 0.118(3) Uani 1 1 d U A .
H68 H 0.2495 0.0510 0.1252 0.157 Uiso 1 1 calc R . .
N13 N 0.3729(5) 0.0615(4) 0.2836(4) 0.0827(17) Uani 1 1 d U . .
C69 C 0.3545(7) 0.0486(6) 0.3575(6) 0.114(3) Uani 1 1 d U A .
H69 H 0.3193 0.0804 0.3774 0.152 Uiso 1 1 calc R . .
C70 C 0.3903(7) -0.0137(6) 0.4016(5) 0.104(3) Uani 1 1 d U . .
H70 H 0.3768 -0.0228 0.4491 0.139 Uiso 1 1 calc R A .
C71 C 0.4420(8) -0.0576(7) 0.3745(6) 0.123(3) Uani 1 1 d U A .
H71 H 0.4676 -0.0950 0.4043 0.164 Uiso 1 1 calc R . .
C72 C 0.4571(7) -0.0493(6) 0.3081(5) 0.106(3) Uani 1 1 d U . .
H72 H 0.4906 -0.0828 0.2879 0.141 Uiso 1 1 calc R A .
C73 C 0.4232(6) 0.0102(4) 0.2663(4) 0.0758(19) Uani 1 1 d U A .
H73 H 0.4380 0.0147 0.2187 0.101 Uiso 1 1 calc R . .
N14 N 0.9840(3) 0.3985(4) 0.2455(3) 0.0633(13) Uani 1 1 d U . .
C74 C 1.0256(6) 0.4074(5) 0.3174(4) 0.0782(19) Uani 1 1 d U A .
H74 H 0.9875 0.3886 0.3516 0.104 Uiso 1 1 calc R . .
C75 C 1.1174(8) 0.4412(7) 0.3449(7) 0.134(4) Uani 1 1 d U . .
H75 H 1.1427 0.4424 0.3965 0.178 Uiso 1 1 calc R A .
C76 C 1.1745(7) 0.4738(8) 0.2983(11) 0.157(5) Uani 1 1 d U A .
H76 H 1.2391 0.5013 0.3178 0.209 Uiso 1 1 calc R . .
C77 C 1.1367(7) 0.4662(6) 0.2218(9) 0.134(4) Uani 1 1 d U . .
H77 H 1.1746 0.4867 0.1878 0.178 Uiso 1 1 calc R A .
C78 C 1.0377(6) 0.4261(5) 0.1968(5) 0.084(2) Uani 1 1 d U A .
H78 H 1.0098 0.4189 0.1451 0.112 Uiso 1 1 calc R . .
N15 N 0.8055(5) 0.2610(5) 0.0531(4) 0.0883(18) Uani 1 1 d U . .
C79 C 0.8256(6) 0.3093(6) -0.0033(5) 0.092(2) Uani 1 1 d U A .
H79 H 0.8639 0.3699 0.0095 0.123 Uiso 1 1 calc R . .
C80 C 0.7936(8) 0.2755(9) -0.0779(5) 0.130(4) Uani 1 1 d U . .
H80 H 0.8052 0.3115 -0.1164 0.173 Uiso 1 1 calc R A .
C81 C 0.7407(11) 0.1804(11) -0.0937(7) 0.180(6) Uani 1 1 d U A .
H81 H 0.7219 0.1516 -0.1438 0.239 Uiso 1 1 calc R . .
C82 C 0.7175(8) 0.1316(8) -0.0370(7) 0.133(4) Uani 1 1 d U . .
H82 H 0.6800 0.0706 -0.0469 0.177 Uiso 1 1 calc R A .
C83 C 0.7513(7) 0.1758(7) 0.0345(6) 0.104(3) Uani 1 1 d U A .
H83 H 0.7349 0.1432 0.0739 0.138 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Ce1 N7 92.43(12) . .
N3 Ce1 N2 118.12(13) . .
N7 Ce1 N2 119.03(12) . .
N3 Ce1 N6 94.59(14) . .
N7 Ce1 N6 100.11(12) . .
N2 Ce1 N6 125.47(11) . .
N3 Ce1 N8 126.37(12) . .
N7 Ce1 N8 34.25(12) . .
N2 Ce1 N8 100.19(12) . .
N6 Ce1 N8 91.56(12) . .
N3 Ce1 N5 119.27(13) . .
N7 Ce1 N5 118.76(11) . .
N2 Ce1 N5 91.77(11) . .
N6 Ce1 N5 34.06(11) . .
N8 Ce1 N5 93.60(11) . .
N3 Ce1 N1 99.92(14) . .
N7 Ce1 N1 94.25(12) . .
N2 Ce1 N1 33.72(11) . .
N6 Ce1 N1 159.10(12) . .
N8 Ce1 N1 91.85(12) . .
N5 Ce1 N1 125.10(11) . .
N3 Ce1 N4 32.96(12) . .
N7 Ce1 N4 122.27(12) . .
N2 Ce1 N4 89.21(12) . .
N6 Ce1 N4 101.01(12) . .
N8 Ce1 N4 155.91(12) . .
N5 Ce1 N4 108.34(11) . .
N1 Ce1 N4 83.71(12) . .
N3 Ce1 K3 92.75(10) . .
N7 Ce1 K3 49.33(9) . .
N2 Ce1 K3 148.66(9) . .
N6 Ce1 K3 50.89(9) . .
N8 Ce1 K3 52.89(9) . .
N5 Ce1 K3 76.26(8) . .
N1 Ce1 K3 142.09(8) . .
N4 Ce1 K3 121.97(8) . .
N3 Ce1 K2 149.45(11) . .
N7 Ce1 K2 76.08(9) . .
N2 Ce1 K2 50.28(9) . .
N6 Ce1 K2 115.09(9) . .
N8 Ce1 K2 50.08(9) . .
N5 Ce1 K2 90.77(8) . .
N1 Ce1 K2 53.94(8) . .
N4 Ce1 K2 136.32(9) . .
K3 Ce1 K2 100.30(3) . .
N3 Ce1 K4 51.09(11) . .
N7 Ce1 K4 91.16(9) . .
N2 Ce1 K4 74.75(8) . .
N6 Ce1 K4 144.53(9) . .
N8 Ce1 K4 114.96(8) . .
N5 Ce1 K4 149.91(8) . .
N1 Ce1 K4 49.07(8) . .
N4 Ce1 K4 46.14(9) . .
K3 Ce1 K4 128.02(3) . .
K2 Ce1 K4 100.22(3) . .
N3 Ce1 K5 90.28(9) . .
N7 Ce1 K5 155.12(9) . .
N2 Ce1 K5 80.85(8) . .
N6 Ce1 K5 55.01(9) . .
N8 Ce1 K5 134.12(8) . .
N5 Ce1 K5 40.79(8) . .
N1 Ce1 K5 109.63(8) . .
N4 Ce1 K5 69.03(8) . .
K3 Ce1 K5 105.85(3) . .
K2 Ce1 K5 112.09(3) . .
K4 Ce1 K5 109.55(3) . .
N11 K1 N9 87.1(3) . .
N11 K1 N10 88.2(3) . .
N9 K1 N10 171.9(3) . .
N11 K1 N11' 12.8(3) . .
N9 K1 N11' 95.6(3) . .
N10 K1 N11' 78.7(3) . .
N11 K1 C21 88.2(3) . .
N9 K1 C21 78.5(2) . .
N10 K1 C21 108.0(3) . .
N11' K1 C21 99.3(3) . .
N11 K1 C20 114.5(3) . .
N9 K1 C20 81.8(2) . .
N10 K1 C20 106.2(3) . .
N11' K1 C20 125.3(3) . .
C21 K1 C20 26.39(17) . .
N11 K1 C14 174.7(3) . .
N9 K1 C14 97.3(2) . .
N10 K1 C14 87.1(2) . .
N11' K1 C14 162.0(3) . .
C21 K1 C14 95.54(18) . .
C20 K1 C14 69.16(15) . .
N11 K1 C54 88.4(3) . .
N9 K1 C54 150.4(3) . .
N10 K1 C54 22.6(2) . .
N11' K1 C54 76.3(3) . .
C21 K1 C54 130.6(3) . .
C20 K1 C54 126.3(3) . .
C14 K1 C54 86.3(2) . .
N11 K1 C55 83.4(3) . 2_776
N9 K1 C55 73.4(3) . 2_776
N10 K1 C55 99.4(3) . 2_776
N11' K1 C55 76.7(3) . 2_776
C21 K1 C55 151.0(3) . 2_776
C20 K1 C55 148.8(3) . 2_776
C14 K1 C55 95.1(2) . 2_776
C54 K1 C55 77.0(3) . 2_776
N11 K1 C49 109.5(3) . .
N9 K1 C49 22.8(2) . .
N10 K1 C49 162.2(3) . .
N11' K1 C49 118.4(3) . .
C21 K1 C49 75.6(3) . .
C20 K1 C49 69.0(2) . .
C14 K1 C49 75.2(2) . .
C54 K1 C49 149.9(3) . .
C55 K1 C49 81.2(3) 2_776 .
N11 K1 C22 75.5(3) . .
N9 K1 C22 98.3(3) . .
N10 K1 C22 86.9(3) . .
N11' K1 C22 83.8(3) . .
C21 K1 C22 24.1(2) . .
C20 K1 C22 43.49(17) . .
C14 K1 C22 106.57(17) . .
C54 K1 C22 108.9(3) . .
C55 K1 C22 157.8(2) 2_776 .
C49 K1 C22 99.2(3) . .
N11 K1 C15 153.9(3) . .
N9 K1 C15 90.5(2) . .
N10 K1 C15 90.9(2) . .
N11' K1 C15 143.9(3) . .
C21 K1 C15 116.82(19) . .
C20 K1 C15 90.79(15) . .
C14 K1 C15 24.03(12) . .
C54 K1 C15 80.9(2) . .
C55 K1 C15 71.0(2) 2_776 .
C49 K1 C15 72.4(2) . .
C22 K1 C15 130.51(17) . .
N12 K2 N8 141.55(18) . .
N12 K2 N2 111.88(17) . .
N8 K2 N2 83.23(10) . .
N12 K2 N13 85.23(19) . .
N8 K2 N13 95.84(16) . .
N2 K2 N13 153.46(15) . .
N12 K2 C1 122.45(19) . .
N8 K2 C1 94.17(12) . .
N2 K2 C1 47.31(11) . .
N13 K2 C1 106.62(16) . .
N12 K2 N1 133.31(18) . .
N8 K2 N1 75.79(10) . .
N2 K2 N1 28.47(9) . .
N13 K2 N1 125.64(15) . .
C1 K2 N1 25.71(10) . .
N12 K2 C2 95.87(19) . .
N8 K2 C2 120.59(12) . .
N2 K2 C2 55.08(12) . .
N13 K2 C2 104.80(17) . .
C1 K2 C2 26.66(12) . .
N1 K2 C2 46.86(11) . .
N12 K2 C44 99.25(19) . .
N8 K2 C44 44.41(11) . .
N2 K2 C44 116.92(11) . .
N13 K2 C44 77.91(16) . .
C1 K2 C44 138.16(13) . .
N1 K2 C44 119.31(12) . .
C2 K2 C44 164.82(13) . .
N12 K2 C43 123.45(19) . .
N8 K2 C43 23.22(10) . .
N2 K2 C43 105.50(11) . .
N13 K2 C43 78.88(16) . .
C1 K2 C43 114.09(13) . .
N1 K2 C43 98.56(11) . .
C2 K2 C43 140.62(13) . .
C44 K2 C43 24.43(12) . .
N12 K2 Ce1 138.32(14) . .
N8 K2 Ce1 41.83(7) . .
N2 K2 Ce1 41.53(7) . .
N13 K2 Ce1 133.40(14) . .
C1 K2 Ce1 68.04(9) . .
N1 K2 Ce1 42.92(7) . .
C2 K2 Ce1 88.92(9) . .
C44 K2 Ce1 78.92(9) . .
C43 K2 Ce1 64.02(8) . .
N15 K3 N7 151.31(18) . .
N15 K3 N14 89.70(19) . .
N7 K3 N14 113.20(14) . .
N15 K3 N6 102.26(17) . .
N7 K3 N6 83.35(10) . .
N14 K3 N6 116.56(14) . .
N15 K3 N8 124.67(17) . .
N7 K3 N8 29.07(10) . .
N14 K3 N8 141.91(14) . .
N6 K3 N8 75.26(10) . .
N15 K3 C43 103.19(18) . .
N7 K3 C43 48.14(11) . .
N14 K3 C43 144.09(14) . .
N6 K3 C43 93.56(12) . .
N8 K3 C43 26.03(11) . .
N15 K3 C48 98.64(19) . .
N7 K3 C48 55.69(12) . .
N14 K3 C48 119.36(16) . .
N6 K3 C48 119.77(13) . .
N8 K3 C48 46.94(12) . .
C43 K3 C48 26.38(13) . .
N15 K3 C32 85.85(19) . .
N7 K3 C32 115.69(13) . .
N14 K3 C32 75.21(14) . .
N6 K3 C32 44.82(12) . .
N8 K3 C32 118.73(12) . .
C43 K3 C32 138.20(13) . .
C48 K3 C32 164.56(14) . .
N15 K3 C31 86.12(17) . .
N7 K3 C31 105.54(11) . .
N14 K3 C31 99.94(14) . .
N6 K3 C31 23.49(10) . .
N8 K3 C31 98.45(11) . .
C43 K3 C31 114.09(12) . .
C48 K3 C31 140.31(14) . .
C32 K3 C31 24.73(12) . .
N15 K3 C83 20.9(2) . .
N7 K3 C83 130.75(19) . .
N14 K3 C83 103.2(2) . .
N6 K3 C83 109.27(18) . .
N8 K3 C83 106.35(19) . .
C43 K3 C83 83.00(19) . .
C48 K3 C83 78.10(19) . .
C32 K3 C83 104.65(19) . .
C31 K3 C83 99.36(18) . .
N15 K3 Ce1 138.43(15) . .
N7 K3 Ce1 41.40(7) . .
N14 K3 Ce1 122.24(12) . .
N6 K3 Ce1 42.03(7) . .
N8 K3 Ce1 42.16(7) . .
C43 K3 Ce1 67.54(9) . .
C48 K3 Ce1 88.39(10) . .
C32 K3 Ce1 78.66(10) . .
C31 K3 Ce1 64.27(8) . .
C83 K3 Ce1 133.14(17) . .
N4 K4 N1 76.50(11) . .
N4 K4 N3 29.19(10) . .
N1 K4 N3 81.85(11) . .
N4 K4 C4 91.05(13) . 2_666
N1 K4 C4 136.92(15) . 2_666
N3 K4 C4 106.85(13) . 2_666
N4 K4 C5 93.17(13) . 2_666
N1 K4 C5 112.78(14) . 2_666
N3 K4 C5 117.99(13) . 2_666
C4 K4 C5 25.72(15) 2_666 2_666
N4 K4 C3 111.49(13) . 2_666
N1 K4 C3 153.93(13) . 2_666
N3 K4 C3 117.66(13) . 2_666
C4 K4 C3 25.48(15) 2_666 2_666
C5 K4 C3 44.06(15) 2_666 2_666
N4 K4 C13 45.56(11) . .
N1 K4 C13 105.78(11) . .
N3 K4 C13 24.67(11) . .
C4 K4 C13 92.77(14) 2_666 .
C5 K4 C13 112.27(13) 2_666 .
C3 K4 C13 96.30(13) 2_666 .
N4 K4 C6 113.59(12) . 2_666
N1 K4 C6 104.32(12) . 2_666
N3 K4 C6 140.88(11) . 2_666
C4 K4 C6 43.48(13) 2_666 2_666
C5 K4 C6 23.84(12) 2_666 2_666
C3 K4 C6 49.61(13) 2_666 2_666
C13 K4 C6 135.35(12) . 2_666
N4 K4 C14 52.84(11) . .
N1 K4 C14 125.68(11) . .
N3 K4 C14 44.61(11) . .
C4 K4 C14 69.10(13) 2_666 .
C5 K4 C14 90.45(14) 2_666 .
C3 K4 C14 73.42(13) 2_666 .
C13 K4 C14 23.93(11) . .
C6 K4 C14 112.31(12) 2_666 .
N4 K4 C2 133.98(12) . 2_666
N1 K4 C2 136.91(11) . 2_666
N3 K4 C2 140.53(12) . 2_666
C4 K4 C2 43.25(13) 2_666 2_666
C5 K4 C2 49.44(13) 2_666 2_666
C3 K4 C2 23.86(12) 2_666 2_666
C13 K4 C2 117.27(12) . 2_666
C6 K4 C2 41.45(12) 2_666 2_666
C14 K4 C2 95.92(11) . 2_666
N4 K4 C1 98.30(11) . .
N1 K4 C1 22.25(10) . .
N3 K4 C1 103.09(11) . .
C4 K4 C1 133.03(14) 2_666 .
C5 K4 C1 107.46(14) 2_666 .
C3 K4 C1 137.73(12) 2_666 .
C13 K4 C1 125.86(12) . .
C6 K4 C1 91.62(11) 2_666 .
C14 K4 C1 147.56(11) . .
C2 K4 C1 116.34(11) 2_666 .
N4 K4 C6 119.07(11) . .
N1 K4 C6 43.26(10) . .
N3 K4 C6 114.88(11) . .
C4 K4 C6 135.90(13) 2_666 .
C5 K4 C6 114.70(13) 2_666 .
C3 K4 C6 126.52(13) 2_666 .
C13 K4 C6 131.32(12) . .
C6 K4 C6 92.98(11) 2_666 .
C14 K4 C6 154.67(12) . .
C2 K4 C6 102.67(11) 2_666 .
C1 K4 C6 23.86(11) . .
N5 K5 C27 128.45(13) . 2_665
N5 K5 C28 152.97(13) . 2_665
C27 K5 C28 26.12(15) 2_665 2_665
N5 K5 C24 110.53(12) . .
C27 K5 C24 115.23(14) 2_665 .
C28 K5 C24 95.81(14) 2_665 .
N5 K5 C23 133.21(13) . .
C27 K5 C23 90.43(15) 2_665 .
C28 K5 C23 71.85(14) 2_665 .
C24 K5 C23 24.83(15) . .
N5 K5 C19 88.77(11) . .
C27 K5 C19 126.12(13) 2_665 .
C28 K5 C19 114.91(13) 2_665 .
C24 K5 C19 25.77(12) . .
C23 K5 C19 44.48(13) . .
N5 K5 C26 108.41(11) . 2_665
C27 K5 C26 25.15(12) 2_665 2_665
C28 K5 C26 44.60(13) 2_665 2_665
C24 K5 C26 139.58(13) . 2_665
C23 K5 C26 114.81(14) . 2_665
C19 K5 C26 149.92(12) . 2_665
N5 K5 C20 88.77(14) . .
C27 K5 C20 108.24(14) 2_665 .
C28 K5 C20 107.16(16) 2_665 .
C24 K5 C20 43.91(15) . .
C23 K5 C20 50.57(17) . .
C19 K5 C20 24.87(13) . .
C26 K5 C20 128.02(13) 2_665 .
N5 K5 C21 108.26(17) . .
C27 K5 C21 84.42(15) 2_665 .
C28 K5 C21 83.43(17) 2_665 .
C24 K5 C21 50.70(19) . .
C23 K5 C21 43.1(2) . .
C19 K5 C21 43.76(15) . .
C26 K5 C21 106.36(15) 2_665 .
C20 K5 C21 24.42(15) . .
N5 K5 C22 131.62(15) . .
C27 K5 C22 75.40(16) 2_665 .
C28 K5 C22 65.33(15) 2_665 .
C24 K5 C22 43.66(18) . .
C23 K5 C22 24.6(2) . .
C19 K5 C22 51.43(14) . .
C26 K5 C22 100.42(15) 2_665 .
C20 K5 C22 43.26(16) . .
C21 K5 C22 24.4(2) . .
N5 K5 C8 79.43(11) . .
C27 K5 C8 134.17(14) 2_665 .
C28 K5 C8 114.53(15) 2_665 .
C24 K5 C8 74.90(14) . .
C23 K5 C8 91.07(17) . .
C19 K5 C8 83.32(12) . .
C26 K5 C8 123.27(12) 2_665 .
C20 K5 C8 107.75(13) . .
C21 K5 C8 124.73(17) . .
C22 K5 C8 115.51(19) . .
N5 K5 C29 145.28(13) . 2_665
C27 K5 C29 43.64(15) 2_665 2_665
C28 K5 C29 24.52(15) 2_665 2_665
C24 K5 C29 99.15(13) . 2_665
C23 K5 C29 79.92(14) . 2_665
C19 K5 C29 123.81(12) . 2_665
C26 K5 C29 49.63(12) 2_665 2_665
C20 K5 C29 125.73(16) . 2_665
C21 K5 C29 104.35(17) . 2_665
C22 K5 C29 82.52(15) . 2_665
C8 K5 C29 91.78(14) . 2_665
C1 N1 N2 114.8(3) . .
C1 N1 Ce1 155.0(3) . .
N2 N1 Ce1 69.99(19) . .
C1 N1 K4 104.3(3) . .
N2 N1 K4 128.5(2) . .
Ce1 N1 K4 88.44(11) . .
C1 N1 K2 76.5(2) . .
N2 N1 K2 69.42(19) . .
Ce1 N1 K2 83.14(10) . .
K4 N1 K2 155.74(14) . .
C7 N2 N1 115.0(3) . .
C7 N2 Ce1 119.9(3) . .
N1 N2 Ce1 76.3(2) . .
C7 N2 K2 149.1(3) . .
N1 N2 K2 82.1(2) . .
Ce1 N2 K2 88.19(11) . .
C13 N3 N4 115.3(4) . .
C13 N3 Ce1 161.2(3) . .
N4 N3 Ce1 82.0(2) . .
C13 N3 K4 90.9(3) . .
N4 N3 K4 67.1(2) . .
Ce1 N3 K4 89.38(14) . .
C19 N4 N3 114.5(4) . .
C19 N4 Ce1 115.7(3) . .
N3 N4 Ce1 65.1(2) . .
C19 N4 K4 152.8(3) . .
N3 N4 K4 83.7(2) . .
Ce1 N4 K4 89.84(11) . .
C25 N5 N6 115.8(3) . .
C25 N5 Ce1 120.0(2) . .
N6 N5 Ce1 72.33(19) . .
C25 N5 K5 129.3(3) . .
N6 N5 K5 101.7(2) . .
Ce1 N5 K5 102.53(12) . .
C31 N6 N5 117.8(3) . .
C31 N6 Ce1 157.3(3) . .
N5 N6 Ce1 73.61(19) . .
C31 N6 K3 98.5(3) . .
N5 N6 K3 127.9(2) . .
Ce1 N6 K3 87.08(11) . .
C31 N6 K5 85.3(2) . .
N5 N6 K5 53.07(18) . .
Ce1 N6 K5 87.61(11) . .
K3 N6 K5 173.87(14) . .
C37 N7 N8 115.9(3) . .
C37 N7 Ce1 122.0(3) . .
N8 N7 Ce1 74.60(19) . .
C37 N7 K3 146.6(3) . .
N8 N7 K3 81.4(2) . .
Ce1 N7 K3 89.27(11) . .
C43 N8 N7 116.6(4) . .
C43 N8 Ce1 158.4(3) . .
N7 N8 Ce1 71.15(19) . .
C43 N8 K2 100.0(3) . .
N7 N8 K2 128.6(2) . .
Ce1 N8 K2 88.09(11) . .
C43 N8 K3 79.7(3) . .
N7 N8 K3 69.5(2) . .
Ce1 N8 K3 84.96(11) . .
K2 N8 K3 156.70(14) . .
N1 C1 C2 124.7(4) . .
N1 C1 C6 119.4(4) . .
C2 C1 C6 115.9(4) . .
N1 C1 K2 77.8(2) . .
C2 C1 K2 81.1(3) . .
C6 C1 K2 112.7(3) . .
N1 C1 K4 53.5(2) . .
C2 C1 K4 143.7(3) . .
C6 C1 K4 78.6(3) . .
K2 C1 K4 125.86(14) . .
C3 C2 C1 121.2(5) . .
C3 C2 K2 112.3(3) . .
C1 C2 K2 72.2(2) . .
C3 C2 K4 68.7(3) . 2_666
C1 C2 K4 84.9(3) . 2_666
K2 C2 K4 153.80(17) . 2_666
C2 C3 C4 121.2(5) . .
C2 C3 K4 87.5(3) . 2_666
C4 C3 K4 72.1(3) . 2_666
C5 C4 C3 118.1(5) . .
C5 C4 K4 79.7(3) . 2_666
C3 C4 K4 82.4(3) . 2_666
C6 C5 C4 122.2(5) . .
C6 C5 K4 88.4(3) . 2_666
C4 C5 K4 74.6(3) . 2_666
C5 C6 C1 121.2(5) . .
C5 C6 K4 67.8(3) . 2_666
C1 C6 K4 86.7(3) . 2_666
C5 C6 K4 146.0(3) . .
C1 C6 K4 77.5(3) . .
K4 C6 K4 87.02(11) 2_666 .
N2 C7 C12 126.3(4) . .
N2 C7 C8 118.6(4) . .
C12 C7 C8 115.1(4) . .
C9 C8 C7 122.8(4) . .
C9 C8 K5 89.8(3) . .
C7 C8 K5 112.5(3) . .
C8 C9 C10 120.7(5) . .
C9 C10 C11 118.1(5) . .
C12 C11 C10 122.0(5) . .
C11 C12 C7 121.3(5) . .
N3 C13 C14 125.7(4) . .
N3 C13 C18 118.8(5) . .
C14 C13 C18 115.5(4) . .
N3 C13 K4 64.4(3) . .
C14 C13 K4 84.0(3) . .
C18 C13 K4 125.7(3) . .
C15 C14 C13 121.1(5) . .
C15 C14 K1 88.2(3) . .
C13 C14 K1 113.9(3) . .
C15 C14 K4 130.8(4) . .
C13 C14 K4 72.1(3) . .
K1 C14 K4 132.73(18) . .
C16 C15 C14 122.2(5) . .
C16 C15 K1 123.8(4) . .
C14 C15 K1 67.8(3) . .
C15 C16 C17 117.8(5) . .
C18 C17 C16 120.9(5) . .
C17 C18 C13 122.5(5) . .
N4 C19 C20 125.2(5) . .
N4 C19 C24 118.5(4) . .
C20 C19 C24 116.3(5) . .
N4 C19 K5 114.7(3) . .
C20 C19 K5 78.4(3) . .
C24 C19 K5 74.1(3) . .
N4 C19 K1 116.5(3) . .
C20 C19 K1 60.8(3) . .
C24 C19 K1 93.8(3) . .
K5 C19 K1 126.73(15) . .
C21 C20 C19 121.8(6) . .
C21 C20 K1 75.6(5) . .
C19 C20 K1 95.6(4) . .
C21 C20 K5 79.1(4) . .
C19 C20 K5 76.8(3) . .
K1 C20 K5 144.2(2) . .
C20 C21 C22 120.7(7) . .
C20 C21 K1 78.0(5) . .
C22 C21 K1 93.9(6) . .
C20 C21 K5 76.5(4) . .
C22 C21 K5 78.1(4) . .
K1 C21 K5 144.0(3) . .
C23 C22 C21 118.1(6) . .
C23 C22 K5 73.5(4) . .
C21 C22 K5 77.5(5) . .
C23 C22 K1 95.8(4) . .
C21 C22 K1 62.0(5) . .
K5 C22 K1 126.9(2) . .
C24 C23 C22 121.8(6) . .
C24 C23 K5 76.2(3) . .
C22 C23 K5 81.9(4) . .
C23 C24 C19 121.1(6) . .
C23 C24 K5 78.9(3) . .
C19 C24 K5 80.1(3) . .
N5 C25 C26 118.1(4) . .
N5 C25 C30 125.0(4) . .
C26 C25 C30 116.8(4) . .
N5 C25 K5 123.1(2) . 2_665
C26 C25 K5 66.7(2) . 2_665
C30 C25 K5 78.9(3) . 2_665
C27 C26 C25 121.7(4) . .
C27 C26 K5 69.3(3) . 2_665
C25 C26 K5 89.5(2) . 2_665
C26 C27 C28 120.8(5) . .
C26 C27 K5 85.6(3) . 2_665
C28 C27 K5 78.9(3) . 2_665
C29 C28 C27 118.7(5) . .
C29 C28 K5 87.4(3) . 2_665
C27 C28 K5 74.9(3) . 2_665
C28 C29 C30 122.1(5) . .
C28 C29 K5 68.1(3) . 2_665
C30 C29 K5 87.1(3) . 2_665
C29 C30 C25 119.8(5) . .
C29 C30 K5 69.8(3) . 2_665
C25 C30 K5 77.9(3) . 2_665
N6 C31 C32 118.3(4) . .
N6 C31 C36 126.1(4) . .
C32 C31 C36 115.5(4) . .
N6 C31 K3 58.0(2) . .
C32 C31 K3 75.4(3) . .
C36 C31 K3 139.3(3) . .
N6 C31 K5 72.1(2) . .
C32 C31 K5 131.1(3) . .
C36 C31 K5 74.4(3) . .
K3 C31 K5 129.91(14) . .
C33 C32 C31 121.7(5) . .
C33 C32 K3 134.2(4) . .
C31 C32 K3 79.9(3) . .
C32 C33 C34 121.4(6) . .
C33 C34 C35 118.4(5) . .
C36 C35 C34 121.8(5) . .
C35 C36 C31 121.2(5) . .
C35 C36 K5 129.0(4) . .
C31 C36 K5 81.9(3) . .
N7 C37 C42 125.3(4) . .
N7 C37 C38 118.3(4) . .
C42 C37 C38 116.3(4) . .
C39 C38 C37 121.7(5) . .
C40 C39 C38 120.8(5) . .
C41 C40 C39 118.4(4) . .
C40 C41 C42 121.8(5) . .
C41 C42 C37 121.0(5) . .
N8 C43 C44 118.9(4) . .
N8 C43 C48 124.8(5) . .
C44 C43 C48 116.3(4) . .
N8 C43 K3 74.2(3) . .
C44 C43 K3 114.0(3) . .
C48 C43 K3 83.8(3) . .
N8 C43 K2 56.8(2) . .
C44 C43 K2 76.6(3) . .
C48 C43 K2 141.4(3) . .
K3 C43 K2 126.06(14) . .
C45 C44 C43 122.1(5) . .
C45 C44 K2 137.4(4) . .
C43 C44 K2 79.0(3) . .
C44 C45 C46 120.8(6) . .
C47 C46 C45 119.2(6) . .
C46 C47 C48 122.3(6) . .
C47 C48 C43 119.3(6) . .
C47 C48 K3 121.4(4) . .
C43 C48 K3 69.8(3) . .
C49 N9 C53 118.4(9) . .
C49 N9 K1 102.2(6) . .
C53 N9 K1 137.7(6) . .
N9 C49 C50 124.0(9) . .
N9 C49 K1 55.0(5) . .
C50 C49 K1 167.8(8) . .
C51 C50 C49 120.6(10) . .
C50 C51 C52 116.9(10) . .
C53 C52 C51 122.6(10) . .
C52 C53 N9 116.3(11) . .
C54 N10 C58 118.9(9) . .
C54 N10 K1 96.3(8) . .
C58 N10 K1 127.0(7) . .
C55 C54 N10 126.3(10) . .
C55 C54 K1 141.7(8) . .
N10 C54 K1 61.1(7) . .
C54 C55 C56 121.6(10) . .
C54 C55 K1 118.9(9) . 2_776
C56 C55 K1 117.5(7) . 2_776
C55 C56 C57 121.3(9) . .
C56 C57 C58 114.8(8) . .
N10 C58 C57 117.0(9) . .
C59 N11 C63 120.0 . .
C59 N11 K1 118.8(6) . .
C63 N11 K1 119.6(6) . .
N11 C59 C60 120.0 . .
C61 C60 C59 120.0 . .
C60 C61 C62 120.0 . .
C63 C62 C61 120.0 . .
C62 C63 N11 120.0 . .
C59' N11' C63' 120.0 . .
C59' N11' K1 110.0(6) . .
C63' N11' K1 119.6(6) . .
N11' C59' C60' 120.0 . .
C61' C60' C59' 120.0 . .
C60' C61' C62' 120.0 . .
C63' C62' C61' 120.0 . .
C62' C63' N11' 120.0 . .
C68 N12 C64 116.2(10) . .
C68 N12 K2 112.2(6) . .
C64 N12 K2 124.9(7) . .
N12 C64 C65 123.8(12) . .
C66 C65 C64 118.5(13) . .
C65 C66 C67 119.9(13) . .
C66 C67 C68 117.1(13) . .
N12 C68 C67 124.4(11) . .
C73 N13 C69 110.0(8) . .
C73 N13 K2 120.1(4) . .
C69 N13 K2 118.5(5) . .
N13 C69 C70 120.5(9) . .
C71 C70 C69 120.2(9) . .
C72 C71 C70 120.5(12) . .
C71 C72 C73 119.1(11) . .
N13 C73 C72 129.7(8) . .
C74 N14 C78 117.9(7) . .
C74 N14 K3 122.9(5) . .
C78 N14 K3 119.2(5) . .
N14 C74 C75 124.7(9) . .
C74 C75 C76 119.6(12) . .
C75 C76 C77 119.4(10) . .
C76 C77 C78 117.1(10) . .
N14 C78 C77 121.2(9) . .
C83 N15 C79 117.7(8) . .
C83 N15 K3 109.8(6) . .
C79 N15 K3 124.9(6) . .
N15 C79 C80 123.9(9) . .
C79 C80 C81 115.3(10) . .
C82 C81 C80 121.1(11) . .
C83 C82 C81 116.6(11) . .
N15 C83 C82 125.3(10) . .
N15 C83 K3 49.3(5) . .
C82 C83 K3 159.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 N3 2.415(4) .
Ce1 N7 2.449(3) .
Ce1 N2 2.480(4) .
Ce1 N6 2.482(4) .
Ce1 N8 2.494(3) .
Ce1 N5 2.499(3) .
Ce1 N1 2.564(3) .
Ce1 N4 2.636(4) .
Ce1 K3 3.7021(12) .
Ce1 K2 3.7383(12) .
Ce1 K4 3.7937(12) .
Ce1 K5 4.0840(11) .
K1 N11 2.751(9) .
K1 N9 2.781(8) .
K1 N10 2.855(10) .
K1 N11' 2.942(11) .
K1 C21 3.008(9) .
K1 C20 3.037(8) .
K1 C14 3.148(5) .
K1 C54 3.242(12) .
K1 C55 3.241(10) 2_776
K1 C49 3.318(10) .
K1 C22 3.398(8) .
K1 C15 3.398(7) .
K2 N12 2.846(7) .
K2 N8 2.869(4) .
K2 N2 2.877(4) .
K2 N13 2.887(6) .
K2 C1 3.028(4) .
K2 N1 3.044(4) .
K2 C2 3.143(5) .
K2 C44 3.346(5) .
K2 C43 3.376(5) .
K3 N15 2.779(6) .
K3 N7 2.808(4) .
K3 N14 2.858(5) .
K3 N6 2.876(4) .
K3 N8 2.964(4) .
K3 C43 3.030(5) .
K3 C48 3.210(5) .
K3 C32 3.297(5) .
K3 C31 3.355(5) .
K3 C83 3.450(10) .
K4 N4 2.735(4) .
K4 N1 2.867(4) .
K4 N3 2.952(5) .
K4 C4 3.086(6) 2_666
K4 C5 3.150(5) 2_666
K4 C3 3.214(5) 2_666
K4 C13 3.272(5) .
K4 C6 3.400(5) 2_666
K4 C14 3.420(5) .
K4 C2 3.447(5) 2_666
K4 C1 3.458(5) .
K4 C6 3.472(5) .
K5 N5 2.733(4) .
K5 C27 3.039(5) 2_665
K5 C28 3.089(5) 2_665
K5 C24 3.149(5) .
K5 C23 3.182(6) .
K5 C19 3.226(5) .
K5 C26 3.239(4) 2_665
K5 C20 3.246(6) .
K5 C21 3.278(8) .
K5 C22 3.286(7) .
K5 C8 3.287(5) .
K5 C29 3.325(5) 2_665
N1 C1 1.351(5) .
N1 N2 1.465(5) .
N2 C7 1.354(5) .
N3 C13 1.366(6) .
N3 N4 1.449(5) .
N4 C19 1.360(6) .
N5 C25 1.371(5) .
N5 N6 1.459(5) .
N6 C31 1.352(6) .
N7 C37 1.364(5) .
N7 N8 1.456(5) .
N8 C43 1.352(6) .
C1 C2 1.427(6) .
C1 C6 1.432(6) .
C2 C3 1.396(7) .
C2 K4 3.447(5) 2_666
C3 C4 1.395(8) .
C3 K4 3.214(5) 2_666
C4 C5 1.389(8) .
C4 K4 3.086(6) 2_666
C5 C6 1.375(7) .
C5 K4 3.150(5) 2_666
C6 K4 3.400(5) 2_666
C7 C12 1.405(6) .
C7 C8 1.422(6) .
C8 C9 1.374(7) .
C9 C10 1.376(8) .
C10 C11 1.384(8) .
C11 C12 1.384(7) .
C13 C14 1.395(7) .
C13 C18 1.412(7) .
C14 C15 1.385(7) .
C15 C16 1.366(8) .
C16 C17 1.381(8) .
C17 C18 1.362(7) .
C19 C20 1.394(7) .
C19 C24 1.423(7) .
C20 C21 1.380(9) .
C21 C22 1.390(11) .
C22 C23 1.380(11) .
C23 C24 1.362(8) .
C25 C26 1.419(6) .
C25 C30 1.422(6) .
C25 K5 3.526(4) 2_665
C26 C27 1.381(6) .
C26 K5 3.239(4) 2_665
C27 C28 1.386(8) .
C27 K5 3.039(5) 2_665
C28 C29 1.381(8) .
C28 K5 3.089(5) 2_665
C29 C30 1.394(7) .
C29 K5 3.325(5) 2_665
C30 K5 3.538(5) 2_665
C31 C32 1.426(7) .
C31 C36 1.426(6) .
C32 C33 1.373(7) .
C33 C34 1.382(9) .
C34 C35 1.383(9) .
C35 C36 1.373(7) .
C37 C42 1.408(6) .
C37 C38 1.415(6) .
C38 C39 1.388(7) .
C39 C40 1.387(8) .
C40 C41 1.377(7) .
C41 C42 1.389(6) .
C43 C44 1.423(7) .
C43 C48 1.435(7) .
C44 C45 1.369(7) .
C45 C46 1.385(10) .
C46 C47 1.363(10) .
C47 C48 1.401(7) .
N9 C49 1.314(11) .
N9 C53 1.376(12) .
C49 C50 1.318(11) .
C50 C51 1.291(11) .
C51 C52 1.406(15) .
C52 C53 1.329(16) .
N10 C54 1.255(13) .
N10 C58 1.369(14) .
C54 C55 1.204(13) .
C55 C56 1.262(13) .
C55 K1 3.241(10) 2_776
C56 C57 1.387(14) .
C57 C58 1.404(14) .
N11 C59 1.3950 .
N11 C63 1.3951 .
C59 C60 1.3951 .
C60 C61 1.3950 .
C61 C62 1.3950 .
C62 C63 1.3950 .
N11' C59' 1.3950 .
N11' C63' 1.3950 .
C59' C60' 1.3951 .
C60' C61' 1.3949 .
C61' C62' 1.3951 .
C62' C63' 1.3950 .
N12 C68 1.307(11) .
N12 C64 1.338(12) .
C64 C65 1.393(16) .
C65 C66 1.332(19) .
C66 C67 1.388(17) .
C67 C68 1.401(14) .
N13 C73 1.317(10) .
N13 C69 1.429(11) .
C69 C70 1.451(14) .
C70 C71 1.319(14) .
C71 C72 1.272(12) .
C72 C73 1.379(11) .
N14 C74 1.304(8) .
N14 C78 1.322(8) .
C74 C75 1.315(12) .
C75 C76 1.340(19) .
C76 C77 1.370(19) .
C77 C78 1.412(13) .
N15 C83 1.309(11) .
N15 C79 1.332(10) .
C79 C80 1.348(12) .
C80 C81 1.429(16) .
C81 C82 1.352(16) .
C82 C83 1.344(14) .
