#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:49:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180156 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105290.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_7105290
loop_
_publ_author_name
'Arnold, Polly L'
'Potter, Natalie A'
'Carmichael, Christopher D'
'Slawin, Alexandra M Z'
'Roussel, Paul'
'Love, Jason B'
_publ_section_title
;
 Constructing cerium supramolecular wheels and encapsulating uranium
 with a Schiff-base calixpyrrole ligand.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1039/b921132b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C54 H65 Ce N8 O2'
_chemical_formula_sum            'C54 H65 Ce N8 O2'
_chemical_formula_weight         998.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4691(5)
_cell_length_b                   12.2848(2)
_cell_length_c                   23.6793(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      60.8
_cell_measurement_theta_min      4.8
_cell_volume                     6033.6(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69526
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.34
_platon_squeeze_details
;
;
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         16459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0618P)²+0.8931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                13157
_reflns_number_total             16459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921132b.txt
_cod_data_source_block           jl8030_CeHLTHF2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105290
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'
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 0.468538(6) 0.125282(10) 0.703465(6) 0.01879(5) Uani 1 1 d . . .
N1 N 0.44636(10) 0.22028(17) 0.59935(9) 0.0225(4) Uani 1 1 d . . .
N2 N 0.51537(10) 0.31843(17) 0.72468(9) 0.0234(4) Uani 1 1 d . . .
N3 N 0.48599(10) 0.21850(17) 0.81742(9) 0.0233(4) Uani 1 1 d . . .
N5 N 0.61991(10) 0.15603(18) 0.90636(10) 0.0266(4) Uani 1 1 d . . .
H5A H 0.5794 0.1402 0.8803 0.032 Uiso 1 1 calc R . .
N6 N 0.54245(10) -0.01506(16) 0.79519(9) 0.0218(4) Uani 1 1 d . . .
N7 N 0.40692(10) -0.04263(17) 0.71152(9) 0.0233(4) Uani 1 1 d . . .
N8 N 0.36372(10) 0.06066(17) 0.60156(10) 0.0241(4) Uani 1 1 d . . .
N4 N 0.54115(12) 0.30911(19) 0.95508(11) 0.0343(5) Uani 1 1 d . . .
C1 C 0.35165(13) 0.1049(2) 0.54718(12) 0.0275(5) Uani 1 1 d . . .
H1 H 0.3149 0.0823 0.5093 0.033 Uiso 1 1 calc R . .
C2 C 0.39258(12) 0.1861(2) 0.54383(11) 0.0256(5) Uani 1 1 d . . .
C3 C 0.38433(13) 0.2507(2) 0.49210(12) 0.0303(6) Uani 1 1 d . . .
H3 H 0.3513 0.2441 0.4492 0.036 Uiso 1 1 calc R . .
C4 C 0.43380(13) 0.3262(2) 0.51559(12) 0.0294(5) Uani 1 1 d . . .
H4 H 0.4413 0.3817 0.4919 0.035 Uiso 1 1 calc R . .
C5 C 0.47101(12) 0.3051(2) 0.58139(11) 0.0236(5) Uani 1 1 d . . .
C6 C 0.53166(12) 0.3616(2) 0.62992(12) 0.0245(5) Uani 1 1 d . . .
C7 C 0.54550(13) 0.4635(2) 0.59946(13) 0.0318(6) Uani 1 1 d . . .
H7A H 0.5435 0.4419 0.5583 0.038 Uiso 1 1 calc R . .
H7B H 0.5108 0.5174 0.5900 0.038 Uiso 1 1 calc R . .
C8 C 0.58839(12) 0.2807(2) 0.65225(13) 0.0314(6) Uani 1 1 d . . .
H8A H 0.6271 0.3150 0.6869 0.038 Uiso 1 1 calc R . .
H8B H 0.5780 0.2156 0.6703 0.038 Uiso 1 1 calc R . .
C9 C 0.61028(15) 0.5185(3) 0.64030(15) 0.0416(7) Uani 1 1 d . . .
H9A H 0.6148 0.5816 0.6174 0.062 Uiso 1 1 calc R . .
H9B H 0.6452 0.4667 0.6490 0.062 Uiso 1 1 calc R . .
H9C H 0.6125 0.5424 0.6808 0.062 Uiso 1 1 calc R . .
C10 C 0.60438(16) 0.2442(3) 0.59985(16) 0.0473(8) Uani 1 1 d . . .
H10A H 0.6408 0.1934 0.6177 0.071 Uiso 1 1 calc R . .
H10B H 0.6159 0.3078 0.5823 0.071 Uiso 1 1 calc R . .
H10C H 0.5668 0.2080 0.5658 0.071 Uiso 1 1 calc R . .
C11 C 0.52209(12) 0.3950(2) 0.68675(12) 0.0252(5) Uani 1 1 d . . .
C12 C 0.51609(14) 0.4999(2) 0.70639(13) 0.0331(6) Uani 1 1 d . . .
H12 H 0.5187 0.5666 0.6874 0.040 Uiso 1 1 calc R . .
C13 C 0.50552(15) 0.4876(2) 0.75906(14) 0.0353(6) Uani 1 1 d . . .
H13 H 0.4996 0.5441 0.7832 0.042 Uiso 1 1 calc R . .
C14 C 0.50522(13) 0.3758(2) 0.76947(12) 0.0270(5) Uani 1 1 d . . .
C15 C 0.49181(12) 0.3236(2) 0.81492(12) 0.0254(5) Uani 1 1 d . . .
H15 H 0.4868 0.3673 0.8454 0.031 Uiso 1 1 calc R . .
C16 C 0.47302(12) 0.1773(2) 0.86669(11) 0.0224(5) Uani 1 1 d . . .
C17 C 0.43229(12) 0.0871(2) 0.85162(11) 0.0233(5) Uani 1 1 d . . .
H17 H 0.4170 0.0553 0.8105 0.028 Uiso 1 1 calc R . .
C18 C 0.41300(12) 0.0413(2) 0.89327(12) 0.0263(5) Uani 1 1 d . . .
C19 C 0.36780(16) -0.0542(3) 0.87236(16) 0.0437(7) Uani 1 1 d . . .
H19A H 0.3591 -0.0764 0.9073 0.065 Uiso 1 1 calc R . .
H19B H 0.3875 -0.1149 0.8609 0.065 Uiso 1 1 calc R . .
H19C H 0.3273 -0.0336 0.8352 0.065 Uiso 1 1 calc R . .
C20 C 0.43509(12) 0.0876(2) 0.95380(12) 0.0269(5) Uani 1 1 d . . .
C21 C 0.41322(15) 0.0457(3) 1.00064(14) 0.0386(7) Uani 1 1 d . . .
H21A H 0.3839 -0.0161 0.9817 0.058 Uiso 1 1 calc R . .
H21B H 0.3907 0.1038 1.0106 0.058 Uiso 1 1 calc R . .
H21C H 0.4508 0.0221 1.0400 0.058 Uiso 1 1 calc R . .
C22 C 0.47686(13) 0.1751(2) 0.97003(12) 0.0289(5) Uani 1 1 d . . .
H22 H 0.4917 0.2066 1.0112 0.035 Uiso 1 1 calc R . .
C23 C 0.49848(12) 0.2199(2) 0.92899(12) 0.0258(5) Uani 1 1 d . . .
C25 C 0.60040(15) 0.3085(2) 0.96711(13) 0.0354(6) Uani 1 1 d . . .
H25 H 0.6233 0.3712 0.9900 0.042 Uiso 1 1 calc R . .
C26 C 0.64022(14) 0.2341(2) 0.95381(13) 0.0329(6) Uani 1 1 d . . .
C27 C 0.70662(14) 0.2314(3) 0.98417(14) 0.0402(7) Uani 1 1 d . . .
H27 H 0.7342 0.2761 1.0191 0.048 Uiso 1 1 calc R . .
C28 C 0.72650(14) 0.1518(3) 0.95491(14) 0.0393(7) Uani 1 1 d . . .
H28 H 0.7698 0.1320 0.9667 0.047 Uiso 1 1 calc R . .
C29 C 0.67163(13) 0.1070(2) 0.90563(12) 0.0294(6) Uani 1 1 d . . .
C30 C 0.66151(12) 0.0316(2) 0.85112(12) 0.0268(5) Uani 1 1 d . . .
C31 C 0.72242(13) -0.0391(3) 0.87076(14) 0.0359(6) Uani 1 1 d . . .
H31A H 0.7602 0.0095 0.8841 0.043 Uiso 1 1 calc R . .
H31B H 0.7292 -0.0839 0.9082 0.043 Uiso 1 1 calc R . .
C32 C 0.64923(13) 0.1026(2) 0.79226(13) 0.0315(6) Uani 1 1 d . . .
H32A H 0.6324 0.0556 0.7539 0.038 Uiso 1 1 calc R . .
H32B H 0.6156 0.1572 0.7856 0.038 Uiso 1 1 calc R . .
C33 C 0.71935(17) -0.1142(3) 0.81830(18) 0.0483(8) Uani 1 1 d . . .
H33A H 0.7595 -0.1561 0.8343 0.072 Uiso 1 1 calc R . .
H33B H 0.7138 -0.0707 0.7814 0.072 Uiso 1 1 calc R . .
H33C H 0.6829 -0.1643 0.8055 0.072 Uiso 1 1 calc R . .
C34 C 0.70939(14) 0.1620(3) 0.79870(16) 0.0460(8) Uani 1 1 d . . .
H34A H 0.6982 0.2054 0.7602 0.069 Uiso 1 1 calc R . .
H34B H 0.7425 0.1085 0.8040 0.069 Uiso 1 1 calc R . .
H34C H 0.7259 0.2100 0.8361 0.069 Uiso 1 1 calc R . .
C35 C 0.60419(12) -0.0408(2) 0.83720(11) 0.0245(5) Uani 1 1 d . . .
C36 C 0.60755(14) -0.1428(2) 0.86560(13) 0.0312(6) Uani 1 1 d . . .
H36 H 0.6454 -0.1776 0.8967 0.037 Uiso 1 1 calc R . .
C37 C 0.54588(14) -0.1825(2) 0.83989(12) 0.0303(6) Uani 1 1 d . . .
H37 H 0.5328 -0.2502 0.8495 0.036 Uiso 1 1 calc R . .
C38 C 0.50584(13) -0.10388(19) 0.79667(12) 0.0240(5) Uani 1 1 d . . .
C39 C 0.44026(13) -0.1163(2) 0.75366(12) 0.0266(5) Uani 1 1 d . . .
H39 H 0.4192 -0.1813 0.7553 0.032 Uiso 1 1 calc R . .
C40 C 0.34242(12) -0.0654(2) 0.66551(11) 0.0241(5) Uani 1 1 d . . .
C41 C 0.30175(14) -0.1377(2) 0.67531(13) 0.0301(6) Uani 1 1 d . . .
H41 H 0.3167 -0.1717 0.7158 0.036 Uiso 1 1 calc R . .
C42 C 0.23992(14) -0.1607(2) 0.62703(14) 0.0341(6) Uani 1 1 d . . .
C43 C 0.19924(16) -0.2439(3) 0.63894(16) 0.0481(8) Uani 1 1 d . . .
H43A H 0.1575 -0.2512 0.6006 0.072 Uiso 1 1 calc R . .
H43B H 0.1925 -0.2202 0.6749 0.072 Uiso 1 1 calc R . .
H43C H 0.2214 -0.3143 0.6491 0.072 Uiso 1 1 calc R . .
C44 C 0.21744(14) -0.1081(2) 0.56784(13) 0.0320(6) Uani 1 1 d . . .
C45 C 0.15174(15) -0.1337(3) 0.51344(15) 0.0425(7) Uani 1 1 d . . .
H45A H 0.1302 -0.1874 0.5276 0.064 Uiso 1 1 calc R . .
H45B H 0.1565 -0.1634 0.4775 0.064 Uiso 1 1 calc R . .
H45C H 0.1259 -0.0670 0.5000 0.064 Uiso 1 1 calc R . .
C46 C 0.25708(13) -0.0336(2) 0.55879(12) 0.0296(5) Uani 1 1 d . . .
H46 H 0.2413 0.0033 0.5190 0.036 Uiso 1 1 calc R . .
C47 C 0.32000(12) -0.0116(2) 0.60710(12) 0.0255(5) Uani 1 1 d . . .
O1 O 0.37166(8) 0.24095(15) 0.68580(8) 0.0285(4) Uani 1 1 d . . .
C100 C 0.35063(14) 0.3372(2) 0.64530(14) 0.0347(6) Uani 1 1 d . . .
H10D H 0.3428 0.3196 0.6015 0.042 Uiso 1 1 calc R . .
H10E H 0.3836 0.3954 0.6628 0.042 Uiso 1 1 calc R . .
C101 C 0.28885(18) 0.3727(3) 0.64509(18) 0.0512(9) Uani 1 1 d . . .
H10F H 0.2570 0.3983 0.6022 0.061 Uiso 1 1 calc R . .
H10G H 0.2971 0.4318 0.6764 0.061 Uiso 1 1 calc R . .
C102 C 0.26528(18) 0.2702(4) 0.6639(2) 0.0665(12) Uani 1 1 d . . .
H10J H 0.2389 0.2883 0.6852 0.080 Uiso 1 1 calc R . .
H10K H 0.2396 0.2239 0.6261 0.080 Uiso 1 1 calc R . .
C103 C 0.32590(14) 0.2161(3) 0.70828(15) 0.0381(7) Uani 1 1 d . . .
H10H H 0.3412 0.2439 0.7523 0.046 Uiso 1 1 calc R . .
H10I H 0.3195 0.1365 0.7083 0.046 Uiso 1 1 calc R . .
O2 O 0.51497(9) -0.01496(15) 0.65265(9) 0.0315(4) Uani 1 1 d . B .
C200 C 0.5333(2) -0.1278(2) 0.67207(17) 0.0475(8) Uani 1 1 d . B .
H20A H 0.4949 -0.1721 0.6637 0.057 Uiso 1 1 calc R . .
H20B H 0.5643 -0.1320 0.7182 0.057 Uiso 1 1 calc R . .
C201 C 0.5639(3) -0.1675(4) 0.6323(2) 0.0785(15) Uani 1 1 d . . .
H20C H 0.6110 -0.1764 0.6590 0.094 Uiso 1 1 calc R A 1
H20D H 0.5452 -0.2383 0.6121 0.094 Uiso 1 1 calc R A 1
C202 C 0.5495(4) -0.0812(4) 0.5823(3) 0.113(2) Uani 1 1 d . B 1
H20E H 0.5899 -0.0466 0.5879 0.135 Uiso 1 1 calc R B 1
H20F H 0.5271 -0.1133 0.5390 0.135 Uiso 1 1 calc R B 1
C203 C 0.5105(3) -0.0056(3) 0.59055(19) 0.0760(15) Uani 1 1 d . . .
H20G H 0.4652 -0.0170 0.5577 0.091 Uiso 1 1 calc R B 1
H20H H 0.5236 0.0685 0.5850 0.091 Uiso 1 1 calc R B 1
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'
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
_geom_angle_publ_flag
O1 Ce1 N1 79.81(6) . . ?
O1 Ce1 N2 77.50(6) . . ?
N1 Ce1 N2 68.96(6) . . ?
O1 Ce1 N7 88.28(6) . . ?
N1 Ce1 N7 124.74(6) . . ?
N2 Ce1 N7 158.47(6) . . ?
O1 Ce1 O2 145.64(6) . . ?
N1 Ce1 O2 78.30(6) . . ?
N2 Ce1 O2 117.86(6) . . ?
N7 Ce1 O2 82.86(6) . . ?
O1 Ce1 N8 68.80(6) . . ?
N1 Ce1 N8 64.67(6) . . ?
N2 Ce1 N8 126.08(6) . . ?
N7 Ce1 N8 60.73(6) . . ?
O2 Ce1 N8 77.97(6) . . ?
O1 Ce1 N6 133.06(6) . . ?
N1 Ce1 N6 147.13(6) . . ?
N2 Ce1 N6 112.41(6) . . ?
N7 Ce1 N6 66.28(6) . . ?
O2 Ce1 N6 72.40(6) . . ?
N8 Ce1 N6 121.42(6) . . ?
O1 Ce1 N3 69.14(6) . . ?
N1 Ce1 N3 128.34(7) . . ?
N2 Ce1 N3 64.76(6) . . ?
N7 Ce1 N3 95.21(6) . . ?
O2 Ce1 N3 144.56(6) . . ?
N8 Ce1 N3 131.54(6) . . ?
N6 Ce1 N3 74.49(6) . . ?
C5 N1 C2 105.50(19) . . ?
C5 N1 Ce1 137.04(16) . . ?
C2 N1 Ce1 117.29(15) . . ?
C11 N2 C14 105.6(2) . . ?
C11 N2 Ce1 133.02(16) . . ?
C14 N2 Ce1 114.18(15) . . ?
C15 N3 C16 117.1(2) . . ?
C15 N3 Ce1 109.58(15) . . ?
C16 N3 Ce1 130.97(15) . . ?
C29 N5 C26 110.3(2) . . ?
C29 N5 H5A 124.9 . . ?
C26 N5 H5A 124.9 . . ?
C35 N6 C38 104.9(2) . . ?
C35 N6 Ce1 144.02(16) . . ?
C38 N6 Ce1 110.48(15) . . ?
C39 N7 C40 119.6(2) . . ?
C39 N7 Ce1 117.13(16) . . ?
C40 N7 Ce1 122.36(15) . . ?
C1 N8 C47 121.6(2) . . ?
C1 N8 Ce1 117.26(17) . . ?
C47 N8 Ce1 120.87(15) . . ?
C25 N4 C23 124.3(2) . . ?
N8 C1 C2 120.8(2) . . ?
N8 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 N1 110.4(2) . . ?
C3 C2 C1 129.2(2) . . ?
N1 C2 C1 119.9(2) . . ?
C4 C3 C2 106.4(2) . . ?
C4 C3 H3 126.8 . . ?
C2 C3 H3 126.8 . . ?
C3 C4 C5 106.9(2) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
N1 C5 C4 110.7(2) . . ?
N1 C5 C6 120.1(2) . . ?
C4 C5 C6 129.1(2) . . ?
C5 C6 C11 108.6(2) . . ?
C5 C6 C8 108.6(2) . . ?
C11 C6 C8 109.3(2) . . ?
C5 C6 C7 110.1(2) . . ?
C11 C6 C7 110.1(2) . . ?
C8 C6 C7 110.1(2) . . ?
C9 C7 C6 115.2(2) . . ?
C9 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C9 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C10 C8 C6 114.4(2) . . ?
C10 C8 H8A 108.7 . . ?
C6 C8 H8A 108.7 . . ?
C10 C8 H8B 108.7 . . ?
C6 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 110.9(2) . . ?
N2 C11 C6 120.6(2) . . ?
C12 C11 C6 128.4(2) . . ?
C13 C12 C11 106.6(2) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
C12 C13 C14 106.5(2) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
N2 C14 C13 110.4(2) . . ?
N2 C14 C15 122.3(2) . . ?
C13 C14 C15 127.2(2) . . ?
N3 C15 C14 123.5(2) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C17 C16 C23 117.8(2) . . ?
C17 C16 N3 117.0(2) . . ?
C23 C16 N3 125.2(2) . . ?
C18 C17 C16 123.6(2) . . ?
C18 C17 H17 118.2 . . ?
C16 C17 H17 118.2 . . ?
C17 C18 C20 118.6(2) . . ?
C17 C18 C19 119.9(2) . . ?
C20 C18 C19 121.4(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C18 118.4(2) . . ?
C22 C20 C21 120.0(2) . . ?
C18 C20 C21 121.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 123.5(2) . . ?
C20 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C16 117.8(2) . . ?
C22 C23 N4 114.4(2) . . ?
C16 C23 N4 127.7(2) . . ?
N4 C25 C26 134.5(3) . . ?
N4 C25 H25 112.7 . . ?
C26 C25 H25 112.7 . . ?
C27 C26 N5 106.5(3) . . ?
C27 C26 C25 126.2(3) . . ?
N5 C26 C25 127.2(2) . . ?
C26 C27 C28 108.4(3) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 H27 125.8 . . ?
C29 C28 C27 107.5(3) . . ?
C29 C28 H28 126.2 . . ?
C27 C28 H28 126.2 . . ?
N5 C29 C28 107.3(3) . . ?
N5 C29 C30 119.7(2) . . ?
C28 C29 C30 132.4(3) . . ?
C29 C30 C35 108.3(2) . . ?
C29 C30 C31 109.5(2) . . ?
C35 C30 C31 109.7(2) . . ?
C29 C30 C32 108.1(2) . . ?
C35 C30 C32 111.2(2) . . ?
C31 C30 C32 110.0(2) . . ?
C33 C31 C30 114.3(2) . . ?
C33 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C33 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C34 C32 C30 113.8(2) . . ?
C34 C32 H32A 108.8 . . ?
C30 C32 H32A 108.8 . . ?
C34 C32 H32B 108.8 . . ?
C30 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 C36 111.1(2) . . ?
N6 C35 C30 123.9(2) . . ?
C36 C35 C30 125.0(2) . . ?
C37 C36 C35 107.0(2) . . ?
C37 C36 H36 126.5 . . ?
C35 C36 H36 126.5 . . ?
C36 C37 C38 106.7(2) . . ?
C36 C37 H37 126.7 . . ?
C38 C37 H37 126.7 . . ?
N6 C38 C39 123.1(2) . . ?
N6 C38 C37 110.2(2) . . ?
C39 C38 C37 126.1(2) . . ?
N7 C39 C38 122.9(2) . . ?
N7 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C47 C40 C41 119.6(2) . . ?
C47 C40 N7 116.1(2) . . ?
C41 C40 N7 124.3(2) . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C44 119.1(3) . . ?
C41 C42 C43 119.3(3) . . ?
C44 C42 C43 121.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C42 119.4(2) . . ?
C46 C44 C45 119.7(3) . . ?
C42 C44 C45 120.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 C47 121.6(3) . . ?
C44 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C40 C47 C46 118.7(2) . . ?
C40 C47 N8 115.9(2) . . ?
C46 C47 N8 125.3(2) . . ?
C103 O1 C100 109.5(2) . . ?
C103 O1 Ce1 125.86(16) . . ?
C100 O1 Ce1 124.30(15) . . ?
O1 C100 C101 105.4(2) . . ?
O1 C100 H10D 110.7 . . ?
C101 C100 H10D 110.7 . . ?
O1 C100 H10E 110.7 . . ?
C101 C100 H10E 110.7 . . ?
H10D C100 H10E 108.8 . . ?
C100 C101 C102 103.8(3) . . ?
C100 C101 H10F 111.0 . . ?
C102 C101 H10F 111.0 . . ?
C100 C101 H10G 111.0 . . ?
C102 C101 H10G 111.0 . . ?
H10F C101 H10G 109.0 . . ?
C103 C102 C101 102.7(3) . . ?
C103 C102 H10J 111.2 . . ?
C101 C102 H10J 111.2 . . ?
C103 C102 H10K 111.2 . . ?
C101 C102 H10K 111.2 . . ?
H10J C102 H10K 109.1 . . ?
O1 C103 C102 106.2(3) . . ?
O1 C103 H10H 110.5 . . ?
C102 C103 H10H 110.5 . . ?
O1 C103 H10I 110.5 . . ?
C102 C103 H10I 110.5 . . ?
H10H C103 H10I 108.7 . . ?
C203 O2 C200 105.6(2) . . ?
C203 O2 Ce1 125.12(18) . . ?
C200 O2 Ce1 127.25(16) . . ?
O2 C200 C201 105.4(3) . . ?
O2 C200 H20A 110.7 . . ?
C201 C200 H20A 110.7 . . ?
O2 C200 H20B 110.7 . . ?
C201 C200 H20B 110.7 . . ?
H20A C200 H20B 108.8 . . ?
C202 C201 C200 105.4(3) . . ?
C202 C201 H20C 110.7 . . ?
C200 C201 H20C 110.7 . . ?
C202 C201 H20D 110.7 . . ?
C200 C201 H20D 110.7 . . ?
H20C C201 H20D 108.8 . . ?
C203 C202 C201 106.4(3) . . ?
C203 C202 H20E 110.4 . . ?
C201 C202 H20E 110.4 . . ?
C203 C202 H20F 110.4 . . ?
C201 C202 H20F 110.4 . . ?
H20E C202 H20F 108.6 . . ?
C202 C203 O2 110.9(3) . . ?
C202 C203 H20G 109.5 . . ?
O2 C203 H20G 109.5 . . ?
C202 C203 H20H 109.5 . . ?
O2 C203 H20H 109.5 . . ?
H20G C203 H20H 108.0 . . ?
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 2.5443(17) . ?
Ce1 N1 2.5514(19) . ?
Ce1 N2 2.564(2) . ?
Ce1 N7 2.577(2) . ?
Ce1 O2 2.6136(17) . ?
Ce1 N8 2.636(2) . ?
Ce1 N6 2.678(2) . ?
Ce1 N3 2.7796(19) . ?
N1 C5 1.354(3) . ?
N1 C2 1.395(3) . ?
N2 C11 1.359(3) . ?
N2 C14 1.384(3) . ?
N3 C15 1.302(3) . ?
N3 C16 1.429(3) . ?
N5 C29 1.362(3) . ?
N5 C26 1.382(3) . ?
N5 H5A 0.8800 . ?
N6 C35 1.357(3) . ?
N6 C38 1.399(3) . ?
N7 C39 1.303(3) . ?
N7 C40 1.419(3) . ?
N8 C1 1.301(3) . ?
N8 C47 1.409(3) . ?
N4 C25 1.282(4) . ?
N4 C23 1.417(3) . ?
C1 C2 1.412(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(3) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.516(4) . ?
C6 C11 1.521(4) . ?
C6 C8 1.543(4) . ?
C6 C7 1.553(3) . ?
C7 C9 1.525(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.522(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.400(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(3) . ?
C16 C23 1.408(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.396(4) . ?
C18 C19 1.502(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.383(4) . ?
C20 C21 1.514(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.402(3) . ?
C22 H22 0.9500 . ?
C25 C26 1.443(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(4) . ?
C27 C28 1.399(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.515(4) . ?
C30 C35 1.515(4) . ?
C30 C31 1.547(4) . ?
C30 C32 1.553(3) . ?
C31 C33 1.522(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.532(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.407(3) . ?
C36 C37 1.371(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(4) . ?
C39 H39 0.9500 . ?
C40 C47 1.395(3) . ?
C40 C41 1.400(3) . ?
C41 C42 1.393(4) . ?
C41 H41 0.9500 . ?
C42 C44 1.403(4) . ?
C42 C43 1.513(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.391(4) . ?
C44 C45 1.509(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.408(4) . ?
C46 H46 0.9500 . ?
O1 C103 1.437(3) . ?
O1 C100 1.456(3) . ?
C100 C101 1.512(4) . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C101 C102 1.524(5) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C102 C103 1.473(5) . ?
C102 H10J 0.9900 . ?
C102 H10K 0.9900 . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
O2 C203 1.429(4) . ?
O2 C200 1.461(3) . ?
C200 C201 1.508(5) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C201 C202 1.505(6) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C202 C203 1.380(5) . ?
C202 H20E 0.9900 . ?
C202 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C203 H20H 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ce1 N1 C5 101.0(2) . . . . ?
N2 Ce1 N1 C5 20.6(2) . . . . ?
N7 Ce1 N1 C5 -178.3(2) . . . . ?
O2 Ce1 N1 C5 -105.6(2) . . . . ?
N8 Ce1 N1 C5 172.3(3) . . . . ?
N6 Ce1 N1 C5 -78.5(3) . . . . ?
N3 Ce1 N1 C5 48.1(3) . . . . ?
O1 Ce1 N1 C2 -73.37(17) . . . . ?
N2 Ce1 N1 C2 -153.78(18) . . . . ?
N7 Ce1 N1 C2 7.3(2) . . . . ?
O2 Ce1 N1 C2 79.98(17) . . . . ?
N8 Ce1 N1 C2 -2.12(16) . . . . ?
N6 Ce1 N1 C2 107.17(18) . . . . ?
N3 Ce1 N1 C2 -126.25(16) . . . . ?
O1 Ce1 N2 C11 -91.9(2) . . . . ?
N1 Ce1 N2 C11 -8.2(2) . . . . ?
N7 Ce1 N2 C11 -141.7(2) . . . . ?
O2 Ce1 N2 C11 55.1(2) . . . . ?
N8 Ce1 N2 C11 -40.2(2) . . . . ?
N6 Ce1 N2 C11 136.4(2) . . . . ?
N3 Ce1 N2 C11 -164.5(2) . . . . ?
O1 Ce1 N2 C14 53.42(17) . . . . ?
N1 Ce1 N2 C14 137.17(18) . . . . ?
N7 Ce1 N2 C14 3.7(3) . . . . ?
O2 Ce1 N2 C14 -159.53(16) . . . . ?
N8 Ce1 N2 C14 105.11(17) . . . . ?
N6 Ce1 N2 C14 -78.27(18) . . . . ?
N3 Ce1 N2 C14 -19.20(16) . . . . ?
O1 Ce1 N3 C15 -67.50(17) . . . . ?
N1 Ce1 N3 C15 -10.4(2) . . . . ?
N2 Ce1 N3 C15 18.12(16) . . . . ?
N7 Ce1 N3 C15 -153.65(17) . . . . ?
O2 Ce1 N3 C15 121.34(17) . . . . ?
N8 Ce1 N3 C15 -98.77(18) . . . . ?
N6 Ce1 N3 C15 142.74(18) . . . . ?
O1 Ce1 N3 C16 94.1(2) . . . . ?
N1 Ce1 N3 C16 151.21(19) . . . . ?
N2 Ce1 N3 C16 179.7(2) . . . . ?
N7 Ce1 N3 C16 7.9(2) . . . . ?
O2 Ce1 N3 C16 -77.1(2) . . . . ?
N8 Ce1 N3 C16 62.8(2) . . . . ?
N6 Ce1 N3 C16 -55.68(19) . . . . ?
O1 Ce1 N6 C35 -128.0(3) . . . . ?
N1 Ce1 N6 C35 51.3(3) . . . . ?
N2 Ce1 N6 C35 -34.3(3) . . . . ?
N7 Ce1 N6 C35 169.1(3) . . . . ?
O2 Ce1 N6 C35 79.3(3) . . . . ?
N8 Ce1 N6 C35 142.6(3) . . . . ?
N3 Ce1 N6 C35 -87.9(3) . . . . ?
O1 Ce1 N6 C38 62.95(17) . . . . ?
N1 Ce1 N6 C38 -117.77(16) . . . . ?
N2 Ce1 N6 C38 156.67(14) . . . . ?
N7 Ce1 N6 C38 0.05(14) . . . . ?
O2 Ce1 N6 C38 -89.78(15) . . . . ?
N8 Ce1 N6 C38 -26.52(17) . . . . ?
N3 Ce1 N6 C38 103.05(16) . . . . ?
O1 Ce1 N7 C39 -141.69(18) . . . . ?
N1 Ce1 N7 C39 141.97(17) . . . . ?
N2 Ce1 N7 C39 -93.5(2) . . . . ?
O2 Ce1 N7 C39 71.58(18) . . . . ?
N8 Ce1 N7 C39 151.76(19) . . . . ?
N6 Ce1 N7 C39 -2.29(16) . . . . ?
N3 Ce1 N7 C39 -72.82(18) . . . . ?
O1 Ce1 N7 C40 49.34(17) . . . . ?
N1 Ce1 N7 C40 -27.0(2) . . . . ?
N2 Ce1 N7 C40 97.6(2) . . . . ?
O2 Ce1 N7 C40 -97.38(17) . . . . ?
N8 Ce1 N7 C40 -17.21(16) . . . . ?
N6 Ce1 N7 C40 -171.26(19) . . . . ?
N3 Ce1 N7 C40 118.22(17) . . . . ?
O1 Ce1 N8 C1 90.39(19) . . . . ?
N1 Ce1 N8 C1 1.90(17) . . . . ?
N2 Ce1 N8 C1 35.1(2) . . . . ?
N7 Ce1 N8 C1 -169.2(2) . . . . ?
O2 Ce1 N8 C1 -80.71(18) . . . . ?
N6 Ce1 N8 C1 -141.21(17) . . . . ?
N3 Ce1 N8 C1 121.74(18) . . . . ?
O1 Ce1 N8 C47 -84.21(18) . . . . ?
N1 Ce1 N8 C47 -172.70(19) . . . . ?
N2 Ce1 N8 C47 -139.46(17) . . . . ?
N7 Ce1 N8 C47 16.19(16) . . . . ?
O2 Ce1 N8 C47 104.69(18) . . . . ?
N6 Ce1 N8 C47 44.19(19) . . . . ?
N3 Ce1 N8 C47 -52.9(2) . . . . ?
C47 N8 C1 C2 173.0(2) . . . . ?
Ce1 N8 C1 C2 -1.5(3) . . . . ?
C5 N1 C2 C3 -0.3(3) . . . . ?
Ce1 N1 C2 C3 175.69(17) . . . . ?
C5 N1 C2 C1 -173.6(2) . . . . ?
Ce1 N1 C2 C1 2.4(3) . . . . ?
N8 C1 C2 C3 -172.4(3) . . . . ?
N8 C1 C2 N1 -0.6(4) . . . . ?
N1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 172.7(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 N1 C5 C4 0.4(3) . . . . ?
Ce1 N1 C5 C4 -174.45(18) . . . . ?
C2 N1 C5 C6 -178.5(2) . . . . ?
Ce1 N1 C5 C6 6.7(4) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C3 C4 C5 C6 178.4(2) . . . . ?
N1 C5 C6 C11 -53.1(3) . . . . ?
C4 C5 C6 C11 128.4(3) . . . . ?
N1 C5 C6 C8 65.8(3) . . . . ?
C4 C5 C6 C8 -112.8(3) . . . . ?
N1 C5 C6 C7 -173.7(2) . . . . ?
C4 C5 C6 C7 7.8(4) . . . . ?
C5 C6 C7 C9 -171.7(2) . . . . ?
C11 C6 C7 C9 68.6(3) . . . . ?
C8 C6 C7 C9 -52.1(3) . . . . ?
C5 C6 C8 C10 63.8(3) . . . . ?
C11 C6 C8 C10 -177.9(2) . . . . ?
C7 C6 C8 C10 -56.8(3) . . . . ?
C14 N2 C11 C12 -0.3(3) . . . . ?
Ce1 N2 C11 C12 147.1(2) . . . . ?
C14 N2 C11 C6 -177.8(2) . . . . ?
Ce1 N2 C11 C6 -30.4(3) . . . . ?
C5 C6 C11 N2 65.6(3) . . . . ?
C8 C6 C11 N2 -52.7(3) . . . . ?
C7 C6 C11 N2 -173.8(2) . . . . ?
C5 C6 C11 C12 -111.4(3) . . . . ?
C8 C6 C11 C12 130.3(3) . . . . ?
C7 C6 C11 C12 9.2(4) . . . . ?
N2 C11 C12 C13 0.3(3) . . . . ?
C6 C11 C12 C13 177.6(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C11 N2 C14 C13 0.2(3) . . . . ?
Ce1 N2 C14 C13 -154.26(19) . . . . ?
C11 N2 C14 C15 175.7(2) . . . . ?
Ce1 N2 C14 C15 21.3(3) . . . . ?
C12 C13 C14 N2 0.0(3) . . . . ?
C12 C13 C14 C15 -175.3(3) . . . . ?
C16 N3 C15 C14 179.3(2) . . . . ?
Ce1 N3 C15 C14 -16.2(3) . . . . ?
N2 C14 C15 N3 -2.1(4) . . . . ?
C13 C14 C15 N3 172.7(3) . . . . ?
C15 N3 C16 C17 144.1(2) . . . . ?
Ce1 N3 C16 C17 -16.4(3) . . . . ?
C15 N3 C16 C23 -36.5(4) . . . . ?
Ce1 N3 C16 C23 162.99(18) . . . . ?
C23 C16 C17 C18 3.6(4) . . . . ?
N3 C16 C17 C18 -176.9(2) . . . . ?
C16 C17 C18 C20 0.2(4) . . . . ?
C16 C17 C18 C19 178.6(3) . . . . ?
C17 C18 C20 C22 -1.9(4) . . . . ?
C19 C18 C20 C22 179.7(3) . . . . ?
C17 C18 C20 C21 176.7(2) . . . . ?
C19 C18 C20 C21 -1.6(4) . . . . ?
C18 C20 C22 C23 -0.2(4) . . . . ?
C21 C20 C22 C23 -178.9(2) . . . . ?
C20 C22 C23 C16 4.0(4) . . . . ?
C20 C22 C23 N4 -179.9(2) . . . . ?
C17 C16 C23 C22 -5.5(4) . . . . ?
N3 C16 C23 C22 175.1(2) . . . . ?
C17 C16 C23 N4 179.0(3) . . . . ?
N3 C16 C23 N4 -0.4(4) . . . . ?
C25 N4 C23 C22 115.0(3) . . . . ?
C25 N4 C23 C16 -69.4(4) . . . . ?
C23 N4 C25 C26 8.4(5) . . . . ?
C29 N5 C26 C27 -1.3(3) . . . . ?
C29 N5 C26 C25 175.5(3) . . . . ?
N4 C25 C26 C27 -161.7(3) . . . . ?
N4 C25 C26 N5 22.1(5) . . . . ?
N5 C26 C27 C28 0.1(3) . . . . ?
C25 C26 C27 C28 -176.7(3) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C26 N5 C29 C28 2.0(3) . . . . ?
C26 N5 C29 C30 -170.2(2) . . . . ?
C27 C28 C29 N5 -1.8(3) . . . . ?
C27 C28 C29 C30 169.0(3) . . . . ?
N5 C29 C30 C35 -43.4(3) . . . . ?
C28 C29 C30 C35 146.7(3) . . . . ?
N5 C29 C30 C31 -163.0(2) . . . . ?
C28 C29 C30 C31 27.2(4) . . . . ?
N5 C29 C30 C32 77.2(3) . . . . ?
C28 C29 C30 C32 -92.7(3) . . . . ?
C29 C30 C31 C33 -176.9(2) . . . . ?
C35 C30 C31 C33 64.4(3) . . . . ?
C32 C30 C31 C33 -58.2(3) . . . . ?
C29 C30 C32 C34 71.9(3) . . . . ?
C35 C30 C32 C34 -169.4(3) . . . . ?
C31 C30 C32 C34 -47.6(3) . . . . ?
C38 N6 C35 C36 -0.6(3) . . . . ?
Ce1 N6 C35 C36 -170.0(2) . . . . ?
C38 N6 C35 C30 179.4(2) . . . . ?
Ce1 N6 C35 C30 10.0(4) . . . . ?
C29 C30 C35 N6 89.6(3) . . . . ?
C31 C30 C35 N6 -151.0(2) . . . . ?
C32 C30 C35 N6 -29.0(3) . . . . ?
C29 C30 C35 C36 -90.4(3) . . . . ?
C31 C30 C35 C36 29.0(3) . . . . ?
C32 C30 C35 C36 150.9(3) . . . . ?
N6 C35 C36 C37 0.7(3) . . . . ?
C30 C35 C36 C37 -179.3(2) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C35 N6 C38 C39 -171.2(2) . . . . ?
Ce1 N6 C38 C39 2.2(3) . . . . ?
C35 N6 C38 C37 0.3(3) . . . . ?
Ce1 N6 C38 C37 173.64(16) . . . . ?
C36 C37 C38 N6 0.1(3) . . . . ?
C36 C37 C38 C39 171.3(3) . . . . ?
C40 N7 C39 C38 173.9(2) . . . . ?
Ce1 N7 C39 C38 4.6(3) . . . . ?
N6 C38 C39 N7 -4.8(4) . . . . ?
C37 C38 C39 N7 -174.9(2) . . . . ?
C39 N7 C40 C47 -151.2(2) . . . . ?
Ce1 N7 C40 C47 17.5(3) . . . . ?
C39 N7 C40 C41 28.2(4) . . . . ?
Ce1 N7 C40 C41 -163.15(19) . . . . ?
C47 C40 C41 C42 2.6(4) . . . . ?
N7 C40 C41 C42 -176.7(2) . . . . ?
C40 C41 C42 C44 -1.6(4) . . . . ?
C40 C41 C42 C43 176.7(3) . . . . ?
C41 C42 C44 C46 -0.5(4) . . . . ?
C43 C42 C44 C46 -178.8(3) . . . . ?
C41 C42 C44 C45 177.7(3) . . . . ?
C43 C42 C44 C45 -0.6(4) . . . . ?
C42 C44 C46 C47 1.6(4) . . . . ?
C45 C44 C46 C47 -176.6(3) . . . . ?
C41 C40 C47 C46 -1.4(4) . . . . ?
N7 C40 C47 C46 178.0(2) . . . . ?
C41 C40 C47 N8 179.2(2) . . . . ?
N7 C40 C47 N8 -1.4(3) . . . . ?
C44 C46 C47 C40 -0.7(4) . . . . ?
C44 C46 C47 N8 178.7(2) . . . . ?
C1 N8 C47 C40 171.1(2) . . . . ?
Ce1 N8 C47 C40 -14.5(3) . . . . ?
C1 N8 C47 C46 -8.3(4) . . . . ?
Ce1 N8 C47 C46 166.1(2) . . . . ?
N1 Ce1 O1 C103 152.7(2) . . . . ?
N2 Ce1 O1 C103 -136.8(2) . . . . ?
N7 Ce1 O1 C103 26.9(2) . . . . ?
O2 Ce1 O1 C103 101.6(2) . . . . ?
N8 Ce1 O1 C103 86.1(2) . . . . ?
N6 Ce1 O1 C103 -27.7(2) . . . . ?
N3 Ce1 O1 C103 -69.3(2) . . . . ?
N1 Ce1 O1 C100 -20.53(19) . . . . ?
N2 Ce1 O1 C100 49.97(19) . . . . ?
N7 Ce1 O1 C100 -146.3(2) . . . . ?
O2 Ce1 O1 C100 -71.6(2) . . . . ?
N8 Ce1 O1 C100 -87.2(2) . . . . ?
N6 Ce1 O1 C100 159.08(18) . . . . ?
N3 Ce1 O1 C100 117.5(2) . . . . ?
C103 O1 C100 C101 1.2(3) . . . . ?
Ce1 O1 C100 C101 175.37(19) . . . . ?
O1 C100 C101 C102 -21.6(4) . . . . ?
C100 C101 C102 C103 33.6(4) . . . . ?
C100 O1 C103 C102 20.7(4) . . . . ?
Ce1 O1 C103 C102 -153.3(2) . . . . ?
C101 C102 C103 O1 -33.5(4) . . . . ?
O1 Ce1 O2 C203 46.4(3) . . . . ?
N1 Ce1 O2 C203 -5.1(3) . . . . ?
N2 Ce1 O2 C203 -63.5(3) . . . . ?
N7 Ce1 O2 C203 122.7(3) . . . . ?
N8 Ce1 O2 C203 61.2(3) . . . . ?
N6 Ce1 O2 C203 -170.0(3) . . . . ?
N3 Ce1 O2 C203 -148.4(3) . . . . ?
O1 Ce1 O2 C200 -115.1(3) . . . . ?
N1 Ce1 O2 C200 -166.6(3) . . . . ?
N2 Ce1 O2 C200 135.0(2) . . . . ?
N7 Ce1 O2 C200 -38.8(3) . . . . ?
N8 Ce1 O2 C200 -100.3(3) . . . . ?
N6 Ce1 O2 C200 28.5(2) . . . . ?
N3 Ce1 O2 C200 50.1(3) . . . . ?
C203 O2 C200 C201 21.9(4) . . . . ?
Ce1 O2 C200 C201 -173.7(3) . . . . ?
O2 C200 C201 C202 -11.0(6) . . . . ?
C200 C201 C202 C203 -4.2(7) . . . . ?
C201 C202 C203 O2 18.8(7) . . . . ?
C200 O2 C203 C202 -26.2(6) . . . . ?
Ce1 O2 C203 C202 169.0(4) . . . . ?
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 0.500 871 275 ' '
2 0.500 -0.500 1.000 870 275 ' '
