#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:16:21 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041068.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_7041068
loop_
_publ_author_name
'Armstrong, Keith C.'
'Hohloch, Stephan'
'Lohrey, Trevor D.'
'Zarkesh, Ryan A.'
'Arnold, John'
'Anstey, Mitchell R.'
_publ_section_title
;
 Control of clustering behavior in anionic cerium(iii) corrole complexes:
 from oligomers to monomers.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18653
_journal_page_last               18660
_journal_paper_doi               10.1039/c6dt03884k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C106 H94 B2 Ce2 K2 N20 O2'
_chemical_formula_weight         2060.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-27 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                107.040(2)
_cell_angle_beta                 103.868(2)
_cell_angle_gamma                97.317(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1309(5)
_cell_length_b                   13.3627(6)
_cell_length_c                   19.9803(8)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      1.11
_cell_volume                     2695.3(2)
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33820
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.395
_diffrn_reflns_theta_min         1.115
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7809
_reflns_number_total             9860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03884k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7041067--7041071.cif.'
_cod_database_code               7041068
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ce1 Ce 0.24931(2) 0.57424(2) 0.22074(2) 0.02124(9) Uani 1 1 d . .
K1 K 0.57549(8) 0.54691(8) 0.27251(5) 0.0314(2) Uani 1 1 d . .
N2 N 0.4405(3) 0.6728(2) 0.20714(18) 0.0204(7) Uani 1 1 d . .
N4 N 0.3232(3) 0.4364(3) 0.26737(18) 0.0211(7) Uani 1 1 d . .
N30 N 0.0246(3) 0.4539(3) 0.18941(18) 0.0258(8) Uani 1 1 d . .
N31 N -0.0856(3) 0.4824(3) 0.16194(18) 0.0276(8) Uani 1 1 d . .
N21 N -0.0201(3) 0.6141(3) 0.10105(19) 0.0290(8) Uani 1 1 d . .
N20 N 0.1082(3) 0.6175(3) 0.11316(18) 0.0276(8) Uani 1 1 d . .
N1 N 0.4087(3) 0.6640(2) 0.33809(17) 0.0198(7) Uani 1 1 d . .
N11 N -0.0251(3) 0.6818(3) 0.23238(18) 0.0285(8) Uani 1 1 d . .
N10 N 0.0980(3) 0.6915(3) 0.27254(18) 0.0267(8) Uani 1 1 d . .
N3 N 0.3654(3) 0.4677(2) 0.14387(17) 0.0212(7) Uani 1 1 d . .
C11 C 0.3353(4) 0.2924(3) 0.1591(2) 0.0220(9) Uani 1 1 d . .
C3 C 0.5168(4) 0.7723(3) 0.2473(2) 0.0195(9) Uani 1 1 d . .
C16 C 0.3303(3) 0.5368(3) 0.3949(2) 0.0195(9) Uani 1 1 d . .
C12 C 0.3151(4) 0.3302(3) 0.2283(2) 0.0211(9) Uani 1 1 d . .
C18 C 0.4144(4) 0.7410(3) 0.4582(2) 0.0226(9) Uani 1 1 d . .
H18 H 0.4013 0.7497 0.5047 0.027 Uiso 1 1 calc R U
C2 C 0.5228(4) 0.8235(3) 0.3217(2) 0.0220(9) Uani 1 1 d . .
C8 C 0.4802(4) 0.4389(3) 0.0627(2) 0.0259(10) Uani 1 1 d . .
H8 H 0.5309 0.4513 0.0326 0.031 Uiso 1 1 calc R U
C4 C 0.5971(4) 0.7992(3) 0.2064(2) 0.0239(9) Uani 1 1 d . .
H4 H 0.6556 0.8650 0.2197 0.029 Uiso 1 1 calc R U
C6 C 0.4776(4) 0.6316(3) 0.1452(2) 0.0201(9) Uani 1 1 d . .
C20 C 0.6090(4) 0.9309(3) 0.3605(2) 0.0229(9) Uani 1 1 d . .
C29 C 0.3411(4) 0.1769(3) 0.1273(2) 0.0254(9) Uani 1 1 d . .
C34 C 0.4538(4) 0.1433(3) 0.1479(2) 0.0245(9) Uani 1 1 d . .
C9 C 0.4347(4) 0.3416(3) 0.0674(2) 0.0270(10) Uani 1 1 d . .
H9 H 0.4461 0.2740 0.0401 0.032 Uiso 1 1 calc R U
C1 C 0.4670(4) 0.7721(3) 0.3625(2) 0.0199(9) Uani 1 1 d . .
C300 C -0.0084(4) 0.3540(3) 0.1888(2) 0.0288(10) Uani 1 1 d . .
H300 H 0.0492 0.3140 0.2058 0.035 Uiso 1 1 calc R U
C19 C 0.4693(4) 0.8194(3) 0.4370(2) 0.0231(9) Uani 1 1 d . .
H19 H 0.5030 0.8924 0.4666 0.028 Uiso 1 1 calc R U
C7 C 0.4375(4) 0.5178(3) 0.1112(2) 0.0237(9) Uani 1 1 d . .
C5 C 0.5738(4) 0.7111(3) 0.1433(2) 0.0236(9) Uani 1 1 d . .
H5 H 0.6145 0.7050 0.1060 0.028 Uiso 1 1 calc R U
C15 C 0.3124(3) 0.4416(3) 0.3362(2) 0.0193(9) Uani 1 1 d . .
C24 C 0.6592(4) 1.1206(3) 0.3809(2) 0.0301(10) Uani 1 1 d . .
H24 H 0.6361 1.1819 0.3710 0.036 Uiso 1 1 calc R U
C17 C 0.3797(3) 0.6418(3) 0.3962(2) 0.0198(9) Uani 1 1 d . .
C13 C 0.2946(3) 0.2665(3) 0.2724(2) 0.0236(9) Uani 1 1 d . .
H13 H 0.2847 0.1909 0.2583 0.028 Uiso 1 1 calc R U
C100 C 0.1201(4) 0.7747(3) 0.3327(2) 0.0310(10) Uani 1 1 d . .
H100 H 0.1984 0.8008 0.3704 0.037 Uiso 1 1 calc R U
C10 C 0.3672(4) 0.3603(3) 0.1206(2) 0.0225(9) Uani 1 1 d . .
C25 C 0.5739(4) 1.0220(3) 0.3458(2) 0.0255(9) Uani 1 1 d . .
C21 C 0.7274(4) 0.9412(3) 0.4100(2) 0.0285(10) Uani 1 1 d . .
C101 C 0.0129(4) 0.8194(4) 0.3335(2) 0.0389(12) Uani 1 1 d . .
H101 H 0.0035 0.8786 0.3706 0.047 Uiso 1 1 calc R U
C202 C -0.0672(4) 0.6297(4) 0.0376(2) 0.0333(11) Uani 1 1 d . .
H202 H -0.1534 0.6300 0.0171 0.040 Uiso 1 1 calc R U
C23 C 0.7761(4) 1.1325(3) 0.4295(2) 0.0313(10) Uani 1 1 d . .
C14 C 0.2917(4) 0.3325(3) 0.3380(2) 0.0240(9) Uani 1 1 d . .
H14 H 0.2786 0.3115 0.3777 0.029 Uiso 1 1 calc R U
C102 C -0.0746(4) 0.7588(4) 0.2691(2) 0.0366(11) Uani 1 1 d . .
H102 H -0.1579 0.7693 0.2527 0.044 Uiso 1 1 calc R U
C301 C -0.1387(4) 0.3165(4) 0.1599(3) 0.0410(12) Uani 1 1 d . .
H301 H -0.1863 0.2480 0.1528 0.049 Uiso 1 1 calc R U
C201 C 0.0286(4) 0.6452(4) 0.0067(2) 0.0352(11) Uani 1 1 d . .
H201 H 0.0230 0.6588 -0.0379 0.042 Uiso 1 1 calc R U
C200 C 0.1362(4) 0.6362(3) 0.0559(2) 0.0315(10) Uani 1 1 d . .
H200 H 0.2183 0.6425 0.0495 0.038 Uiso 1 1 calc R U
C302 C -0.1832(4) 0.4000(4) 0.1440(2) 0.0366(11) Uani 1 1 d . .
H302 H -0.2696 0.3997 0.1235 0.044 Uiso 1 1 calc R U
C32 C 0.3588(4) -0.0352(3) 0.0606(2) 0.0323(11) Uani 1 1 d . .
C22 C 0.8079(4) 1.0418(3) 0.4440(3) 0.0327(11) Uani 1 1 d . .
H22 H 0.8869 1.0488 0.4782 0.039 Uiso 1 1 calc R U
C28 C 0.4469(4) 1.0139(4) 0.2956(3) 0.0382(12) Uani 1 1 d . .
H28A H 0.4290 1.0857 0.3030 0.057 Uiso 1 1 calc R U
H28B H 0.3819 0.9694 0.3063 0.057 Uiso 1 1 calc R U
H28C H 0.4464 0.9814 0.2448 0.057 Uiso 1 1 calc R U
C33 C 0.4602(4) 0.0376(3) 0.1145(2) 0.0302(10) Uani 1 1 d . .
H33 H 0.5368 0.0149 0.1293 0.036 Uiso 1 1 calc R U
C30 C 0.2380(4) 0.1050(4) 0.0738(3) 0.0444(13) Uani 1 1 d . .
C26 C 0.7687(4) 0.8458(4) 0.4263(3) 0.0379(12) Uani 1 1 d . .
H26A H 0.7120 0.8166 0.4499 0.057 Uiso 1 1 calc R U
H26B H 0.8555 0.8677 0.4590 0.057 Uiso 1 1 calc R U
H26C H 0.7654 0.7908 0.3805 0.057 Uiso 1 1 calc R U
C37 C 0.5670(4) 0.2199(4) 0.2062(3) 0.0403(12) Uani 1 1 d . .
H37A H 0.6364 0.1825 0.2146 0.061 Uiso 1 1 calc R U
H37B H 0.5445 0.2475 0.2517 0.061 Uiso 1 1 calc R U
H37C H 0.5938 0.2796 0.1902 0.061 Uiso 1 1 calc R U
C27 C 0.8638(5) 1.2410(4) 0.4673(3) 0.0460(13) Uani 1 1 d . .
H27A H 0.8511 1.2844 0.4353 0.069 Uiso 1 1 calc R U
H27B H 0.9517 1.2324 0.4783 0.069 Uiso 1 1 calc R U
H27C H 0.8455 1.2768 0.5130 0.069 Uiso 1 1 calc R U
B1 B -0.0861(4) 0.5957(4) 0.1579(2) 0.0230(10) Uani 1 1 d . .
H1 H -0.1764 0.6012 0.1410 0.028 Uiso 1 1 calc R U
C36 C 0.3698(5) -0.1476(4) 0.0231(3) 0.0434(13) Uani 1 1 d . .
H36A H 0.2849 -0.1937 -0.0001 0.065 Uiso 1 1 calc R U
H36B H 0.4184 -0.1746 0.0592 0.065 Uiso 1 1 calc R U
H36C H 0.4130 -0.1477 -0.0142 0.065 Uiso 1 1 calc R U
C31 C 0.2477(5) -0.0005(4) 0.0416(3) 0.0517(15) Uani 1 1 d . .
H31 H 0.1759 -0.0499 0.0056 0.062 Uiso 1 1 calc R U
C35 C 0.1140(5) 0.1395(5) 0.0515(4) 0.102(3) Uani 1 1 d . .
H35A H 0.0645 0.1327 0.0850 0.152 Uiso 1 1 calc R U
H35B H 0.0658 0.0939 0.0015 0.152 Uiso 1 1 calc R U
H35C H 0.1316 0.2143 0.0535 0.152 Uiso 1 1 calc R U
C38 C 0.3033(4) 0.5258(3) 0.4621(2) 0.0201(9) Uani 1 1 d . .
C40 C 0.1559(4) 0.4616(3) 0.5206(2) 0.0247(9) Uani 1 1 d . .
H40 H 0.0748 0.4233 0.5163 0.030 Uiso 1 1 calc R U
C39 C 0.1862(4) 0.4715(3) 0.4587(2) 0.0233(9) Uani 1 1 d . .
H39 H 0.1241 0.4398 0.4124 0.028 Uiso 1 1 calc R U
C43 C 0.3924(4) 0.5691(3) 0.5309(2) 0.0221(9) Uani 1 1 d . .
H43 H 0.4748 0.6048 0.5352 0.027 Uiso 1 1 calc R U
O1 O 0.2259(2) 0.5050(2) 0.65336(15) 0.0276(7) Uani 1 1 d . .
C42 C 0.3639(4) 0.5612(3) 0.5931(2) 0.0220(9) Uani 1 1 d . .
H42 H 0.4262 0.5923 0.6394 0.026 Uiso 1 1 calc R U
C41 C 0.2452(4) 0.5081(3) 0.5883(2) 0.0228(9) Uani 1 1 d . .
C44 C 0.1005(4) 0.4592(5) 0.6517(3) 0.0478(14) Uani 1 1 d . .
H44A H 0.0397 0.4967 0.6306 0.072 Uiso 1 1 calc R U
H44B H 0.0983 0.4665 0.7016 0.072 Uiso 1 1 calc R U
H44C H 0.0780 0.3831 0.6217 0.072 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Ce1 N4 72.29(10) . .
N1 Ce1 N2 68.43(10) . .
N4 Ce1 N2 104.34(10) . .
N1 Ce1 N3 103.84(11) . .
N4 Ce1 N3 67.96(10) . .
N2 Ce1 N3 62.83(10) . .
N1 Ce1 N20 140.43(10) . .
N4 Ce1 N20 147.10(11) . .
N2 Ce1 N20 90.19(10) . .
N3 Ce1 N20 94.25(10) . .
N1 Ce1 N30 130.01(10) . .
N4 Ce1 N30 83.84(10) . .
N2 Ce1 N30 161.55(11) . .
N3 Ce1 N30 106.77(10) . .
N20 Ce1 N30 74.90(10) . .
N1 Ce1 N10 87.43(10) . .
N4 Ce1 N10 123.69(10) . .
N2 Ce1 N10 116.07(10) . .
N3 Ce1 N10 166.41(10) . .
N20 Ce1 N10 72.16(10) . .
N30 Ce1 N10 70.14(11) . .
N1 Ce1 K1 52.47(8) . .
N4 Ce1 K1 54.38(7) . .
N2 Ce1 K1 50.21(7) . .
N3 Ce1 K1 51.43(7) . .
N20 Ce1 K1 134.62(8) . .
N30 Ce1 K1 136.81(7) . .
N10 Ce1 K1 139.64(8) . .
O1 K1 N2 157.23(10) 2_666 .
O1 K1 N3 143.24(10) 2_666 .
N2 K1 N3 54.63(9) . .
O1 K1 N1 124.36(9) 2_666 .
N2 K1 N1 58.10(9) . .
N3 K1 N1 85.05(9) . .
O1 K1 N4 116.51(9) 2_666 .
N2 K1 N4 84.74(9) . .
N3 K1 N4 56.59(9) . .
N1 K1 N4 58.82(9) . .
O1 K1 C6 144.24(10) 2_666 .
N2 K1 C6 26.47(9) . .
N3 K1 C6 46.72(9) . .
N1 K1 C6 84.30(9) . .
N4 K1 C6 95.97(10) . .
O1 K1 C7 138.66(10) 2_666 .
N2 K1 C7 46.91(10) . .
N3 K1 C7 26.24(9) . .
N1 K1 C7 96.99(10) . .
N4 K1 C7 82.65(10) . .
C6 K1 C7 26.67(10) . .
O1 K1 C3 134.09(10) 2_666 .
N2 K1 C3 24.15(9) . .
N3 K1 C3 78.55(9) . .
N1 K1 C3 57.30(9) . .
N4 K1 C3 102.28(9) . .
C6 K1 C3 40.64(10) . .
C7 K1 C3 66.45(10) . .
O1 K1 C41 23.08(9) 2_666 2_666
N2 K1 C41 155.17(10) . 2_666
N3 K1 C41 146.10(10) . 2_666
N1 K1 C41 102.98(9) . 2_666
N4 K1 C41 99.22(9) . 2_666
C6 K1 C41 164.79(10) . 2_666
C7 K1 C41 157.71(11) . 2_666
C3 K1 C41 133.56(10) . 2_666
O1 K1 C42 43.77(9) 2_666 2_666
N2 K1 C42 148.92(10) . 2_666
N3 K1 C42 125.83(10) . 2_666
N1 K1 C42 90.97(9) . 2_666
N4 K1 C42 75.45(9) . 2_666
C6 K1 C42 171.41(10) . 2_666
C7 K1 C42 148.36(11) . 2_666
C3 K1 C42 140.25(10) . 2_666
C41 K1 C42 23.78(9) 2_666 2_666
O1 K1 C10 120.09(9) 2_666 .
N2 K1 C10 77.83(9) . .
N3 K1 C10 23.44(9) . .
N1 K1 C10 101.66(9) . .
N4 K1 C10 55.61(9) . .
C6 K1 C10 65.55(10) . .
C7 K1 C10 39.76(10) . .
C3 K1 C10 101.42(9) . .
C41 K1 C10 124.60(10) 2_666 .
C42 K1 C10 108.64(10) 2_666 .
O1 K1 Ce1 156.21(6) 2_666 .
N2 K1 Ce1 42.90(6) . .
N3 K1 Ce1 43.18(6) . .
N1 K1 Ce1 41.92(6) . .
N4 K1 Ce1 42.01(6) . .
C6 K1 Ce1 59.49(7) . .
C7 K1 Ce1 59.56(8) . .
C3 K1 Ce1 61.23(7) . .
C41 K1 Ce1 134.08(7) 2_666 .
C42 K1 Ce1 112.44(7) 2_666 .
C10 K1 Ce1 61.08(7) . .
C3 N2 C6 108.4(3) . .
C3 N2 Ce1 132.1(2) . .
C6 N2 Ce1 119.1(2) . .
C3 N2 K1 99.8(2) . .
C6 N2 K1 89.4(2) . .
Ce1 N2 K1 86.89(9) . .
C12 N4 C15 107.7(3) . .
C12 N4 Ce1 128.0(2) . .
C15 N4 Ce1 116.2(2) . .
C12 N4 K1 104.1(2) . .
C15 N4 K1 113.0(2) . .
Ce1 N4 K1 83.61(9) . .
C300 N30 N31 106.1(3) . .
C300 N30 Ce1 130.3(3) . .
N31 N30 Ce1 123.3(2) . .
C302 N31 N30 109.2(3) . .
C302 N31 B1 129.5(4) . .
N30 N31 B1 121.2(3) . .
C202 N21 N20 109.5(3) . .
C202 N21 B1 130.3(4) . .
N20 N21 B1 120.2(3) . .
C200 N20 N21 105.8(3) . .
C200 N20 Ce1 129.8(3) . .
N21 N20 Ce1 124.2(2) . .
C17 N1 C1 107.6(3) . .
C17 N1 Ce1 114.6(2) . .
C1 N1 Ce1 123.5(2) . .
C17 N1 K1 117.8(2) . .
C1 N1 K1 106.5(2) . .
Ce1 N1 K1 85.61(10) . .
C102 N11 N10 109.2(3) . .
C102 N11 B1 128.7(4) . .
N10 N11 B1 122.1(3) . .
C100 N10 N11 105.9(3) . .
C100 N10 Ce1 131.3(3) . .
N11 N10 Ce1 122.4(2) . .
C7 N3 C10 108.1(3) . .
C7 N3 Ce1 118.8(2) . .
C10 N3 Ce1 133.0(3) . .
C7 N3 K1 87.5(2) . .
C10 N3 K1 101.4(2) . .
Ce1 N3 K1 85.39(10) . .
C12 C11 C10 123.4(4) . .
C12 C11 C29 119.9(3) . .
C10 C11 C29 116.2(4) . .
N2 C3 C2 121.3(3) . .
N2 C3 C4 108.4(3) . .
C2 C3 C4 129.4(4) . .
N2 C3 K1 56.02(17) . .
C2 C3 K1 94.0(2) . .
C4 C3 K1 106.6(2) . .
C15 C16 C17 124.9(3) . .
C15 C16 C38 117.0(3) . .
C17 C16 C38 118.0(3) . .
N4 C12 C11 125.4(3) . .
N4 C12 C13 108.8(3) . .
C11 C12 C13 125.5(4) . .
C19 C18 C17 107.1(3) . .
C19 C18 H18 126.4 . .
C17 C18 H18 126.4 . .
C1 C2 C3 123.4(4) . .
C1 C2 C20 118.8(4) . .
C3 C2 C20 117.1(3) . .
C9 C8 C7 107.3(4) . .
C9 C8 H8 126.4 . .
C7 C8 H8 126.4 . .
C5 C4 C3 107.3(3) . .
C5 C4 H4 126.3 . .
C3 C4 H4 126.3 . .
N2 C6 C5 108.5(3) . .
N2 C6 C7 114.4(3) . .
C5 C6 C7 134.7(4) . .
N2 C6 K1 64.15(19) . .
C5 C6 K1 110.9(2) . .
C7 C6 K1 76.8(2) . .
C21 C20 C25 119.9(4) . .
C21 C20 C2 120.0(3) . .
C25 C20 C2 120.1(4) . .
C30 C29 C34 119.6(4) . .
C30 C29 C11 120.3(4) . .
C34 C29 C11 120.0(4) . .
C33 C34 C29 119.4(4) . .
C33 C34 C37 120.2(4) . .
C29 C34 C37 120.5(4) . .
C8 C9 C10 107.6(4) . .
C8 C9 H9 126.2 . .
C10 C9 H9 126.2 . .
N1 C1 C2 125.1(4) . .
N1 C1 C19 108.9(3) . .
C2 C1 C19 125.9(4) . .
N30 C300 C301 110.7(4) . .
N30 C300 H300 124.6 . .
C301 C300 H300 124.6 . .
C18 C19 C1 107.8(4) . .
C18 C19 H19 126.1 . .
C1 C19 H19 126.1 . .
N3 C7 C8 108.6(3) . .
N3 C7 C6 115.2(4) . .
C8 C7 C6 133.9(4) . .
N3 C7 K1 66.2(2) . .
C8 C7 K1 110.2(2) . .
C6 C7 K1 76.5(2) . .
C4 C5 C6 107.1(3) . .
C4 C5 H5 126.4 . .
C6 C5 H5 126.4 . .
N4 C15 C16 125.1(3) . .
N4 C15 C14 107.8(3) . .
C16 C15 C14 126.9(3) . .
C23 C24 C25 122.7(4) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
N1 C17 C16 124.3(3) . .
N1 C17 C18 108.5(3) . .
C16 C17 C18 127.1(3) . .
C14 C13 C12 108.4(4) . .
C14 C13 H13 125.8 . .
C12 C13 H13 125.8 . .
N10 C100 C101 111.1(4) . .
N10 C100 H100 124.5 . .
C101 C100 H100 124.5 . .
N3 C10 C11 121.9(4) . .
N3 C10 C9 108.2(3) . .
C11 C10 C9 127.9(4) . .
N3 C10 K1 55.21(19) . .
C11 C10 K1 93.5(2) . .
C9 C10 K1 104.7(3) . .
C24 C25 C20 118.5(4) . .
C24 C25 C28 120.6(4) . .
C20 C25 C28 120.9(4) . .
C22 C21 C20 119.1(4) . .
C22 C21 C26 119.5(4) . .
C20 C21 C26 121.4(4) . .
C102 C101 C100 104.4(4) . .
C102 C101 H101 127.8 . .
C100 C101 H101 127.8 . .
N21 C202 C201 109.5(4) . .
N21 C202 H202 125.3 . .
C201 C202 H202 125.3 . .
C24 C23 C22 117.9(4) . .
C24 C23 C27 120.7(4) . .
C22 C23 C27 121.4(4) . .
C13 C14 C15 107.2(3) . .
C13 C14 H14 126.4 . .
C15 C14 H14 126.4 . .
N11 C102 C101 109.5(4) . .
N11 C102 H102 125.3 . .
C101 C102 H102 125.3 . .
C302 C301 C300 104.7(4) . .
C302 C301 H301 127.7 . .
C300 C301 H301 127.7 . .
C202 C201 C200 104.2(4) . .
C202 C201 H201 127.9 . .
C200 C201 H201 127.9 . .
N20 C200 C201 111.2(4) . .
N20 C200 H200 124.4 . .
C201 C200 H200 124.4 . .
N31 C302 C301 109.2(4) . .
N31 C302 H302 125.4 . .
C301 C302 H302 125.4 . .
C33 C32 C31 117.6(4) . .
C33 C32 C36 121.0(4) . .
C31 C32 C36 121.4(4) . .
C21 C22 C23 122.0(4) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C32 C33 C34 122.0(4) . .
C32 C33 H33 119.0 . .
C34 C33 H33 119.0 . .
C29 C30 C31 119.5(4) . .
C29 C30 C35 120.3(4) . .
C31 C30 C35 120.1(4) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C23 C27 H27A 109.5 . .
C23 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C23 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N11 B1 N31 111.9(3) . .
N11 B1 N21 110.8(3) . .
N31 B1 N21 110.6(3) . .
N11 B1 H1 107.8 . .
N31 B1 H1 107.8 . .
N21 B1 H1 107.8 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C31 C30 121.9(5) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C39 C38 C43 116.8(4) . .
C39 C38 C16 120.7(4) . .
C43 C38 C16 122.5(3) . .
C41 C40 C39 119.2(4) . .
C41 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
C38 C39 C40 122.5(4) . .
C38 C39 H39 118.7 . .
C40 C39 H39 118.7 . .
C42 C43 C38 121.6(4) . .
C42 C43 H43 119.2 . .
C38 C43 H43 119.2 . .
C41 O1 C44 117.8(3) . .
C41 O1 K1 108.2(2) . 2_666
C44 O1 K1 119.8(2) . 2_666
C43 C42 C41 120.4(4) . .
C43 C42 K1 145.2(3) . 2_666
C41 C42 K1 76.7(2) . 2_666
C43 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
K1 C42 H42 53.5 2_666 .
O1 C41 C40 124.5(3) . .
O1 C41 C42 116.0(4) . .
C40 C41 C42 119.5(4) . .
O1 C41 K1 48.68(17) . 2_666
C40 C41 K1 143.2(3) . 2_666
C42 C41 K1 79.5(2) . 2_666
O1 C44 H44A 109.5 . .
O1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 N1 2.429(3) .
Ce1 N4 2.442(3) .
Ce1 N2 2.472(3) .
Ce1 N3 2.489(3) .
Ce1 N20 2.600(3) .
Ce1 N30 2.621(3) .
Ce1 N10 2.630(3) .
Ce1 K1 3.6255(9) .
K1 O1 2.643(3) 2_666
K1 N2 2.790(3) .
K1 N3 2.844(3) .
K1 N1 2.884(3) .
K1 N4 2.965(3) .
K1 C6 3.100(4) .
K1 C7 3.104(4) .
K1 C3 3.315(4) .
K1 C41 3.342(4) 2_666
K1 C42 3.376(4) 2_666
K1 C10 3.395(4) .
N2 C3 1.376(5) .
N2 C6 1.382(5) .
N4 C12 1.384(5) .
N4 C15 1.392(5) .
N30 C300 1.334(5) .
N30 N31 1.368(4) .
N31 C302 1.341(5) .
N31 B1 1.540(6) .
N21 C202 1.337(5) .
N21 N20 1.383(5) .
N21 B1 1.553(6) .
N20 C200 1.336(5) .
N1 C17 1.378(5) .
N1 C1 1.393(5) .
N11 C102 1.340(5) .
N11 N10 1.380(4) .
N11 B1 1.521(6) .
N10 C100 1.322(5) .
N3 C7 1.374(5) .
N3 C10 1.377(5) .
C11 C12 1.410(6) .
C11 C10 1.414(5) .
C11 C29 1.504(5) .
C3 C2 1.425(6) .
C3 C4 1.427(5) .
C16 C15 1.408(5) .
C16 C17 1.431(5) .
C16 C38 1.488(5) .
C12 C13 1.428(5) .
C18 C19 1.368(5) .
C18 C17 1.456(6) .
C18 H18 0.9500 .
C2 C1 1.409(5) .
C2 C20 1.490(5) .
C8 C9 1.372(6) .
C8 C7 1.425(6) .
C8 H8 0.9500 .
C4 C5 1.393(6) .
C4 H4 0.9500 .
C6 C5 1.425(5) .
C6 C7 1.431(5) .
C20 C21 1.408(6) .
C20 C25 1.412(5) .
C29 C30 1.382(6) .
C29 C34 1.397(5) .
C34 C33 1.394(6) .
C34 C37 1.503(6) .
C9 C10 1.425(6) .
C9 H9 0.9500 .
C1 C19 1.429(5) .
C300 C301 1.390(6) .
C300 H300 0.9500 .
C19 H19 0.9500 .
C5 H5 0.9500 .
C15 C14 1.459(5) .
C24 C23 1.382(6) .
C24 C25 1.396(6) .
C24 H24 0.9500 .
C13 C14 1.359(6) .
C13 H13 0.9500 .
C100 C101 1.403(6) .
C100 H100 0.9500 .
C25 C28 1.494(6) .
C21 C22 1.392(6) .
C21 C26 1.505(6) .
C101 C102 1.358(6) .
C101 H101 0.9500 .
C202 C201 1.377(6) .
C202 H202 0.9500 .
C23 C22 1.395(6) .
C23 C27 1.506(6) .
C14 H14 0.9500 .
C102 H102 0.9500 .
C301 C302 1.364(6) .
C301 H301 0.9500 .
C201 C200 1.400(6) .
C201 H201 0.9500 .
C200 H200 0.9500 .
C302 H302 0.9500 .
C32 C33 1.380(6) .
C32 C31 1.383(6) .
C32 C36 1.504(6) .
C22 H22 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C33 H33 0.9500 .
C30 C31 1.399(6) .
C30 C35 1.518(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
B1 H1 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C31 H31 0.9500 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C38 C39 1.384(5) .
C38 C43 1.394(5) .
C40 C41 1.382(6) .
C40 C39 1.396(5) .
C40 H40 0.9500 .
C39 H39 0.9500 .
C43 C42 1.384(5) .
C43 H43 0.9500 .
O1 C41 1.379(5) .
O1 C44 1.439(5) .
O1 K1 2.643(3) 2_666
C42 C41 1.385(5) .
C42 K1 3.376(4) 2_666
C42 H42 0.9500 .
C41 K1 3.342(4) 2_666
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
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 0.007 0.031 0.248 246 48 ' '
2 -0.008 -0.031 0.752 245 48 ' '
3 0.352 0.336 0.512 6 0 ' '
4 0.648 0.664 0.488 6 0 ' '
