#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:21:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179661 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/14/4511422.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_4511422
loop_
_publ_author_name
'Ayhan, Ozan'
'Malaestean, Iurie L.'
'Ellern, Arkady'
'van Leusen, Jan'
'Baca, Svetlana G.'
'Kögerler, Paul'
_publ_section_title
;
 Assembly of Cerium(III)
 2,2′-Bipyridine-5,5′-dicarboxylate-based Metal--Organic
 Frameworks by Solvent Tuning
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3541
_journal_paper_doi               10.1021/cg500815v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C75 H53 Ce4 N13 O30, 9(C3 H7 N O)'
_chemical_formula_sum            'C102 H116 Ce4 N22 O39'
_chemical_formula_weight         2834.64
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.4720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   52.533(4)
_cell_length_b                   28.740(2)
_cell_length_c                   16.9133(14)
_cell_measurement_reflns_used    8024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.45
_cell_volume                     25257(3)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2013)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2013)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            148612
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         0.784
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       block
_exptl_crystal_F_000             11408
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
SQUEEZE indicated existence of approximately nine diffused DMFA molecules
per asymmetric unit. The final formula was corrected taking into account 
diffused solvent to obtain true metric information  
;
_refine_diff_density_max         6.061
_refine_diff_density_min         -3.072
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         25712
_refine_ls_number_restraints     930
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1181P)²+1500.8563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19558
_reflns_number_total             25712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500815v_si_003.cif
_cod_data_source_block           c13a02s_sq
_cod_depositor_comments
'Adding full bibliography for 4511422--4511423.cif.'
_cod_original_cell_volume        25257(4)
_cod_database_code               4511422
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.829
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
Ce1 Ce 0.50273(2) 0.21667(2) 0.88153(3) 0.02333(14) Uani 1 1 d . . .
Ce2 Ce 0.49970(2) 0.27623(2) 1.11927(3) 0.02103(14) Uani 1 1 d . . .
Ce3 Ce 0.25085(2) 0.54494(2) 1.26294(4) 0.02962(16) Uani 1 1 d . . .
Ce4 Ce 0.25016(2) 0.47900(2) 1.04046(3) 0.02846(16) Uani 1 1 d . . .
C1 C 0.45893(17) 0.2834(4) 0.9227(6) 0.0279(18) Uani 1 1 d . U .
C2 C 0.43536(18) 0.3112(4) 0.9188(6) 0.036(2) Uani 1 1 d . U .
C3 C 0.4170(2) 0.3094(6) 0.8525(8) 0.056(3) Uani 1 1 d . U .
H3 H 0.4196 0.2907 0.8081 0.067 Uiso 1 1 calc R U .
C4 C 0.3950(2) 0.3342(6) 0.8503(8) 0.059(3) Uani 1 1 d . U .
H4 H 0.3822 0.3335 0.8043 0.071 Uiso 1 1 calc R U .
C5 C 0.3916(2) 0.3604(5) 0.9155(7) 0.049(2) Uani 1 1 d . U .
C6 C 0.43174(18) 0.3403(4) 0.9823(6) 0.035(2) Uani 1 1 d . U .
H6 H 0.4447 0.3421 1.0277 0.042 Uiso 1 1 calc R U .
C7 C 0.3670(2) 0.3849(5) 0.9177(7) 0.052(2) Uani 1 1 d . U .
C8 C 0.3244(2) 0.3925(6) 0.8657(8) 0.057(3) Uani 1 1 d . U .
H8 H 0.3102 0.3843 0.8266 0.069 Uiso 1 1 calc R U .
C9 C 0.3202(2) 0.4219(5) 0.9259(7) 0.039(2) Uani 1 1 d . U .
C10 C 0.3407(2) 0.4333(5) 0.9820(8) 0.044(2) Uani 1 1 d . U .
H10 H 0.3383 0.4538 1.0244 0.052 Uiso 1 1 calc R U .
C11 C 0.3649(2) 0.4154(5) 0.9776(7) 0.043(2) Uani 1 1 d . U .
H11 H 0.3794 0.4241 1.0151 0.051 Uiso 1 1 calc R U .
C12 C 0.29366(19) 0.4375(4) 0.9332(7) 0.0354(19) Uani 1 1 d . U .
C13 C 0.45275(16) 0.1906(4) 0.7263(6) 0.0275(18) Uani 1 1 d . U .
C14 C 0.42646(18) 0.1764(5) 0.7431(6) 0.039(2) Uani 1 1 d . U .
C15 C 0.4065(2) 0.1738(6) 0.6819(7) 0.054(3) Uani 1 1 d . U .
H15 H 0.4093 0.1846 0.6307 0.065 Uiso 1 1 calc R U .
C16 C 0.3798(2) 0.1426(6) 0.7648(7) 0.052(2) Uani 1 1 d . U .
C17 C 0.3987(2) 0.1482(5) 0.8302(7) 0.048(3) Uani 1 1 d . U .
H17 H 0.3952 0.1412 0.8824 0.058 Uiso 1 1 calc R U .
C18 C 0.4226(2) 0.1641(5) 0.8188(7) 0.048(2) Uani 1 1 d . U .
H18 H 0.4361 0.1664 0.8625 0.057 Uiso 1 1 calc R U .
C19 C 0.3545(2) 0.1214(6) 0.7709(7) 0.054(2) Uani 1 1 d . U .
C20 C 0.3417(2) 0.0957(6) 0.7091(8) 0.064(3) Uani 1 1 d . U .
H20 H 0.3479 0.0947 0.6591 0.076 Uiso 1 1 calc R U .
C21 C 0.3195(3) 0.0708(6) 0.7198(8) 0.064(3) Uani 1 1 d . U .
H21 H 0.3106 0.0523 0.6780 0.077 Uiso 1 1 calc R U .
C22 C 0.3110(2) 0.0740(6) 0.7926(7) 0.050(3) Uani 1 1 d . U .
C23 C 0.3245(2) 0.1019(6) 0.8506(7) 0.054(3) Uani 1 1 d . U .
H23 H 0.3178 0.1060 0.8994 0.065 Uiso 1 1 calc R U .
C24 C 0.21275(19) 0.4520(5) 1.1913(7) 0.038(2) Uani 1 1 d . U .
C25 C 0.53607(17) 0.3129(4) 0.9683(6) 0.0253(17) Uani 1 1 d . U .
C26 C 0.56143(18) 0.3333(4) 0.9517(6) 0.0264(17) Uani 1 1 d . U .
C27 C 0.5737(2) 0.3140(4) 0.8931(7) 0.038(2) Uani 1 1 d . U .
H27 H 0.5658 0.2895 0.8606 0.046 Uiso 1 1 calc R U .
C28 C 0.5975(2) 0.3304(5) 0.8819(7) 0.041(2) Uani 1 1 d . U .
H28 H 0.6065 0.3162 0.8437 0.049 Uiso 1 1 calc R U .
C29 C 0.60825(19) 0.3679(4) 0.9268(6) 0.0315(19) Uani 1 1 d . U .
C30 C 0.57335(19) 0.3703(4) 0.9943(6) 0.0289(19) Uani 1 1 d . U .
H30 H 0.5649 0.3839 1.0346 0.035 Uiso 1 1 calc R U .
C31 C 0.6342(2) 0.3866(4) 0.9172(6) 0.0334(19) Uani 1 1 d . U .
C32 C 0.6679(2) 0.3842(5) 0.8457(7) 0.042(2) Uani 1 1 d . U .
H32 H 0.6752 0.3718 0.8020 0.050 Uiso 1 1 calc R U .
C33 C 0.6823(2) 0.4165(4) 0.8924(7) 0.0347(19) Uani 1 1 d . U .
C34 C 0.6711(2) 0.4339(4) 0.9580(7) 0.037(2) Uani 1 1 d . U .
H34 H 0.6800 0.4556 0.9942 0.044 Uiso 1 1 calc R U .
C35 C 0.6467(2) 0.4184(4) 0.9679(7) 0.035(2) Uani 1 1 d . U .
H35 H 0.6387 0.4302 1.0106 0.042 Uiso 1 1 calc R U .
C36 C 0.7082(2) 0.4318(4) 0.8786(6) 0.0318(18) Uani 1 1 d . U .
C37 C 0.54486(17) 0.2135(4) 1.0786(6) 0.0265(17) Uani 1 1 d . U .
C38 C 0.5700(2) 0.1885(5) 1.0810(7) 0.045(2) Uani 1 1 d . U .
C39 C 0.5868(2) 0.1850(6) 1.1489(8) 0.058(3) Uani 1 1 d . U .
H39 H 0.5821 0.1964 1.1975 0.070 Uiso 1 1 calc R U .
C40 C 0.6103(3) 0.1655(6) 1.1492(8) 0.065(3) Uani 1 1 d . U .
H40 H 0.6230 0.1663 1.1955 0.078 Uiso 1 1 calc R U .
C41 C 0.6151(3) 0.1441(6) 1.0784(8) 0.064(3) Uani 1 1 d . U .
C42 C 0.5750(3) 0.1656(6) 1.0139(8) 0.064(3) Uani 1 1 d . U .
H42 H 0.5624 0.1653 0.9675 0.077 Uiso 1 1 calc R U .
C43 C 0.1404(3) 0.6208(7) 1.0738(8) 0.078(3) Uani 1 1 d . U .
C44 C 0.1439(3) 0.6002(7) 1.0045(8) 0.087(4) Uani 1 1 d . U .
H44 H 0.1309 0.6003 0.9592 0.104 Uiso 1 1 calc R U .
C45 C 0.1676(3) 0.5789(7) 1.0022(8) 0.086(4) Uani 1 1 d . U .
H45 H 0.1715 0.5666 0.9532 0.103 Uiso 1 1 calc R U .
C46 C 0.1854(2) 0.5756(6) 1.0700(7) 0.064(3) Uani 1 1 d . U .
C47 C 0.1789(3) 0.5956(7) 1.1368(8) 0.076(3) Uani 1 1 d . U .
H47 H 0.1910 0.5940 1.1845 0.091 Uiso 1 1 calc R U .
C48 C 0.2104(2) 0.5515(5) 1.0671(7) 0.049(2) Uani 1 1 d . U .
C49 C 0.46811(18) 0.1793(4) 1.0330(6) 0.0267(17) Uani 1 1 d . U .
C50 C 0.44364(19) 0.1581(4) 1.0523(6) 0.0301(18) Uani 1 1 d . U .
C51 C 0.4315(2) 0.1762(5) 1.1113(7) 0.042(2) Uani 1 1 d . U .
H51 H 0.4392 0.2012 1.1432 0.051 Uiso 1 1 calc R U .
C52 C 0.4080(2) 0.1585(5) 1.1252(7) 0.043(2) Uani 1 1 d . U .
H52 H 0.3993 0.1720 1.1649 0.051 Uiso 1 1 calc R U .
C53 C 0.3976(2) 0.1219(4) 1.0816(7) 0.035(2) Uani 1 1 d . U .
C54 C 0.43147(19) 0.1197(4) 1.0111(6) 0.032(2) Uani 1 1 d . U .
H54 H 0.4397 0.1055 0.9708 0.038 Uiso 1 1 calc R U .
C55 C 0.1283(2) 0.3960(5) 0.9074(7) 0.042(2) Uani 1 1 d . U .
C56 C 0.1414(2) 0.4273(5) 0.9614(8) 0.048(2) Uani 1 1 d . U .
H56 H 0.1334 0.4402 1.0031 0.057 Uiso 1 1 calc R U .
C57 C 0.1664(2) 0.4396(5) 0.9535(7) 0.042(2) Uani 1 1 d . U .
H57 H 0.1761 0.4594 0.9917 0.051 Uiso 1 1 calc R U .
C58 C 0.1770(2) 0.4230(5) 0.8906(7) 0.040(2) Uani 1 1 d . U .
C59 C 0.1627(2) 0.3923(5) 0.8388(7) 0.048(2) Uani 1 1 d . U .
H59 H 0.1703 0.3801 0.7957 0.058 Uiso 1 1 calc R U .
C60 C 0.2048(2) 0.4329(5) 0.8816(7) 0.041(2) Uani 1 1 d . U .
C61 C 0.45370(18) 0.3038(3) 1.2187(6) 0.0241(17) Uani 1 1 d . U .
C62 C 0.42769(19) 0.3220(4) 1.2302(6) 0.0311(19) Uani 1 1 d . U .
C63 C 0.4238(2) 0.3428(5) 1.3001(7) 0.042(2) Uani 1 1 d . U .
H63 H 0.4371 0.3433 1.3447 0.051 Uiso 1 1 calc R U .
C64 C 0.4000(2) 0.3631(5) 1.3051(7) 0.048(2) Uani 1 1 d . U .
H64 H 0.3968 0.3771 1.3534 0.057 Uiso 1 1 calc R U .
C65 C 0.3814(2) 0.3626(5) 1.2389(7) 0.042(2) Uani 1 1 d . U .
C66 C 0.40782(19) 0.3210(4) 1.1693(6) 0.034(2) Uani 1 1 d . U .
H66 H 0.4103 0.3051 1.1218 0.041 Uiso 1 1 calc R U .
C67 C 0.3566(2) 0.3884(5) 1.2382(7) 0.043(2) Uani 1 1 d . U .
C68 C 0.3395(2) 0.3919(5) 1.1705(7) 0.044(2) Uani 1 1 d . U .
H68 H 0.3425 0.3761 1.1235 0.053 Uiso 1 1 calc R U .
C69 C 0.3177(2) 0.4182(5) 1.1697(7) 0.044(2) Uani 1 1 d . U .
H69 H 0.3054 0.4200 1.1228 0.052 Uiso 1 1 calc R U .
C70 C 0.31396(19) 0.4420(4) 1.2370(7) 0.036(2) Uani 1 1 d . U .
C71 C 0.3320(2) 0.4362(5) 1.3038(8) 0.054(3) Uani 1 1 d . U .
H71 H 0.3293 0.4515 1.3517 0.065 Uiso 1 1 calc R U .
C72 C 0.29093(18) 0.4722(4) 1.2391(6) 0.0286(18) Uani 1 1 d . U .
N1 N 0.41030(17) 0.3658(4) 0.9800(6) 0.044(2) Uani 1 1 d . U .
N2 N 0.3471(2) 0.3749(5) 0.8593(6) 0.064(3) Uani 1 1 d . U .
N3 N 0.38300(18) 0.1566(5) 0.6901(6) 0.060(3) Uani 1 1 d . U .
N4 N 0.3469(2) 0.1239(5) 0.8418(6) 0.057(3) Uani 1 1 d . U .
N5 N 0.59625(16) 0.3884(3) 0.9825(5) 0.0316(17) Uani 1 1 d . U .
N6 N 0.64453(18) 0.3685(4) 0.8557(6) 0.042(2) Uani 1 1 d . U .
N7 N 0.5976(2) 0.1434(6) 1.0133(7) 0.074(3) Uani 1 1 d . U .
N8 N 0.1566(2) 0.6173(6) 1.1397(7) 0.081(3) Uani 1 1 d . U .
N9 N 0.40892(16) 0.1020(3) 1.0252(5) 0.0342(18) Uani 1 1 d . U .
N10 N 0.13859(19) 0.3787(4) 0.8456(6) 0.050(2) Uani 1 1 d . U .
N11 N 0.38471(16) 0.3412(4) 1.1716(5) 0.0367(19) Uani 1 1 d . U .
N12 N 0.3531(2) 0.4105(5) 1.3052(6) 0.057(3) Uani 1 1 d . U .
O1 O 0.46232(12) 0.2614(3) 0.8600(4) 0.0318(16) Uani 1 1 d . U .
O2 O 0.47508(12) 0.2809(3) 0.9867(4) 0.0302(15) Uani 1 1 d . U .
O3 O 0.27533(14) 0.4252(3) 0.8832(5) 0.0352(16) Uani 1 1 d . U .
O4 O 0.29170(13) 0.4633(3) 0.9939(5) 0.0356(17) Uani 1 1 d . U .
O5 O 0.47234(11) 0.1796(2) 0.7767(4) 0.0262(14) Uani 1 1 d . U .
O6 O 0.45399(13) 0.2106(3) 0.6612(4) 0.0348(16) Uani 1 1 d . U .
O7 O 0.22370(14) 0.4757(3) 1.2476(5) 0.0429(19) Uani 1 1 d . U .
O8 O 0.21825(13) 0.4479(3) 1.1221(4) 0.0375(17) Uani 1 1 d . U .
O9 O 0.52260(13) 0.2926(3) 0.9128(4) 0.0295(15) Uani 1 1 d . U .
O10 O 0.53005(12) 0.3190(2) 1.0388(4) 0.0256(14) Uani 1 1 d . U .
O11 O 0.71474(15) 0.4230(3) 0.8112(5) 0.0362(17) Uani 1 1 d . U .
O12 O 0.72201(13) 0.4512(3) 0.9360(5) 0.0337(16) Uani 1 1 d . U .
O13 O 0.52887(12) 0.2143(3) 1.0142(4) 0.0282(15) Uani 1 1 d . U .
O14 O 0.54047(13) 0.2324(3) 1.1411(4) 0.0310(15) Uani 1 1 d . U .
O15 O 0.22596(14) 0.5485(3) 1.1292(5) 0.0412(19) Uani 1 1 d . U .
O16 O 0.21312(16) 0.5320(4) 1.0036(5) 0.052(2) Uani 1 1 d . U .
O17 O 0.47301(12) 0.1743(2) 0.9628(4) 0.0273(14) Uani 1 1 d . U .
O18 O 0.48124(13) 0.2001(2) 1.0880(4) 0.0281(15) Uani 1 1 d . U .
O19 O 0.21082(15) 0.4338(4) 0.8132(5) 0.051(2) Uani 1 1 d . U .
O20 O 0.21946(15) 0.4399(4) 0.9422(5) 0.049(2) Uani 1 1 d . U .
O21 O 0.45519(13) 0.2826(3) 1.1553(4) 0.0332(16) Uani 1 1 d . U .
O22 O 0.47223(12) 0.3134(2) 1.2724(4) 0.0275(14) Uani 1 1 d . U .
O23 O 0.27434(12) 0.4766(2) 1.1779(4) 0.0270(14) Uani 1 1 d . U .
O24 O 0.28947(13) 0.4938(3) 1.3039(4) 0.0365(17) Uani 1 1 d . U .
O25 O 0.5000 0.2677(3) 0.7500 0.0223(19) Uani 1 2 d S T P
H25A H 0.4874 0.3024 0.7436 0.033 Uiso 1 1 d R U .
O27 O 0.5000 0.2244(3) 1.2500 0.0227(19) Uani 1 2 d S T P
H27A H 0.4899 0.1885 1.2516 0.034 Uiso 1 1 d R U .
O26 O 0.51497(14) 0.1334(3) 0.8862(5) 0.045(2) Uani 1 1 d . . .
H26A H 0.5030 0.1038 0.8694 0.068 Uiso 1 1 d R U .
H26B H 0.5100 0.1274 0.9383 0.068 Uiso 1 1 d R U .
O29 O 0.2444(2) 0.6302(3) 1.2478(7) 0.068(3) Uani 1 1 d . . .
H29A H 0.2590 0.6503 1.2603 0.102 Uiso 1 1 d R U .
H29B H 0.2332 0.6556 1.2600 0.102 Uiso 1 1 d R U .
O31 O 0.25891(18) 0.3928(3) 1.0565(6) 0.057(2) Uani 1 1 d . . .
H31A H 0.2755 0.3864 1.0359 0.085 Uiso 1 1 d R U .
H31B H 0.2598 0.3836 1.1078 0.085 Uiso 1 1 d R U .
O30 O 0.25179(14) 0.5177(4) 0.9003(5) 0.054(3) Uani 1 1 d . . .
O28 O 0.48766(13) 0.3594(3) 1.1120(5) 0.0326(16) Uani 1 1 d . U .
N13 N 0.5054(3) 0.4216(5) 1.0650(9) 0.077(4) Uiso 1 1 d . U .
C73 C 0.5023(3) 0.3894(5) 1.1266(9) 0.058(3) Uiso 1 1 d . U .
H200 H 0.5119 0.3924 1.1784 0.069 Uiso 1 1 calc R U .
C74 C 0.4919(5) 0.4151(8) 0.9834(14) 0.113(7) Uiso 1 1 d . U .
H74A H 0.5042 0.4173 0.9454 0.170 Uiso 1 1 calc R U .
H74B H 0.4787 0.4393 0.9713 0.170 Uiso 1 1 calc R U .
H74C H 0.4837 0.3844 0.9788 0.170 Uiso 1 1 calc R U .
C75 C 0.5219(5) 0.4629(8) 1.0868(15) 0.118(8) Uiso 1 1 d . U .
H75D H 0.5274 0.4760 1.0386 0.177 Uiso 1 1 calc R U .
H75E H 0.5370 0.4536 1.1243 0.177 Uiso 1 1 calc R U .
H75F H 0.5121 0.4863 1.1119 0.177 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'
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
O9 Ce1 O5 139.3(2) . .
O9 Ce1 O13 70.3(2) . .
O5 Ce1 O13 150.2(2) . .
O9 Ce1 O1 84.1(2) . .
O5 Ce1 O1 70.4(2) . .
O13 Ce1 O1 120.3(2) . .
O9 Ce1 O26 139.1(2) . .
O5 Ce1 O26 75.0(3) . .
O13 Ce1 O26 80.6(3) . .
O1 Ce1 O26 136.3(3) . .
O9 Ce1 O6 75.3(2) . 2_656
O5 Ce1 O6 106.5(2) . 2_656
O13 Ce1 O6 81.5(2) . 2_656
O1 Ce1 O6 142.9(3) . 2_656
O26 Ce1 O6 72.4(3) . 2_656
O9 Ce1 O17 126.0(2) . .
O5 Ce1 O17 78.2(2) . .
O13 Ce1 O17 78.3(2) . .
O1 Ce1 O17 75.2(2) . .
O26 Ce1 O17 72.4(2) . .
O6 Ce1 O17 141.6(2) 2_656 .
O9 Ce1 O25 69.9(2) . .
O5 Ce1 O25 71.6(2) . .
O13 Ce1 O25 137.5(2) . .
O1 Ce1 O25 69.37(19) . .
O26 Ce1 O25 122.9(3) . .
O6 Ce1 O25 74.58(18) 2_656 .
O17 Ce1 O25 139.31(16) . .
O18 Ce2 O2 72.9(2) . .
O18 Ce2 O22 138.0(2) . 2_657
O2 Ce2 O22 149.1(2) . 2_657
O18 Ce2 O14 83.2(2) . .
O2 Ce2 O14 120.1(2) . .
O22 Ce2 O14 72.1(2) 2_657 .
O18 Ce2 O28 140.6(2) . .
O2 Ce2 O28 78.6(2) . .
O22 Ce2 O28 74.6(2) 2_657 .
O14 Ce2 O28 135.4(2) . .
O18 Ce2 O21 76.2(2) . .
O2 Ce2 O21 80.3(2) . .
O22 Ce2 O21 105.6(2) 2_657 .
O14 Ce2 O21 145.2(3) . .
O28 Ce2 O21 72.6(2) . .
O18 Ce2 O10 125.4(2) . .
O2 Ce2 O10 76.7(2) . .
O22 Ce2 O10 80.4(2) 2_657 .
O14 Ce2 O10 74.3(2) . .
O28 Ce2 O10 71.6(2) . .
O21 Ce2 O10 140.4(2) . .
O18 Ce2 O27 68.2(2) . .
O2 Ce2 O27 137.4(2) . .
O22 Ce2 O27 72.0(2) 2_657 .
O14 Ce2 O27 72.00(18) . .
O28 Ce2 O27 123.5(2) . .
O21 Ce2 O27 74.41(18) . .
O10 Ce2 O27 141.45(15) . .
O3 Ce3 O7 127.9(3) 6_566 .
O3 Ce3 O15 156.5(3) 6_566 .
O7 Ce3 O15 73.2(3) . .
O3 Ce3 O19 89.8(3) 6_566 6_566
O7 Ce3 O19 73.9(3) . 6_566
O15 Ce3 O19 86.7(3) . 6_566
O3 Ce3 O29 77.4(3) 6_566 .
O7 Ce3 O29 136.5(3) . .
O15 Ce3 O29 79.5(3) . .
O19 Ce3 O29 71.3(3) 6_566 .
O3 Ce3 O24 70.5(3) 6_566 .
O7 Ce3 O24 89.3(3) . .
O15 Ce3 O24 125.4(2) . .
O19 Ce3 O24 138.2(3) 6_566 .
O29 Ce3 O24 134.2(3) . .
O3 Ce3 O11 87.5(2) 6_566 5_667
O7 Ce3 O11 134.1(3) . 5_667
O15 Ce3 O11 81.3(3) . 5_667
O19 Ce3 O11 142.5(3) 6_566 5_667
O29 Ce3 O11 71.6(3) . 5_667
O24 Ce3 O11 75.1(3) . 5_667
O3 Ce3 O23 117.4(2) 6_566 .
O7 Ce3 O23 70.8(2) . .
O15 Ce3 O23 76.8(2) . .
O19 Ce3 O23 144.0(3) 6_566 .
O29 Ce3 O23 134.2(3) . .
O24 Ce3 O23 48.6(2) . .
O11 Ce3 O23 66.5(2) 5_667 .
O3 Ce3 O30 66.7(3) 6_566 6_566
O7 Ce3 O30 61.7(3) . 6_566
O15 Ce3 O30 134.7(3) . 6_566
O19 Ce3 O30 78.1(3) 6_566 6_566
O29 Ce3 O30 132.4(3) . 6_566
O24 Ce3 O30 60.3(2) . 6_566
O11 Ce3 O30 133.5(2) 5_667 6_566
O23 Ce3 O30 91.1(2) . 6_566
O3 Ce3 C72 93.6(3) 6_566 .
O7 Ce3 C72 80.2(3) . .
O15 Ce3 C72 101.1(3) . .
O19 Ce3 C72 149.6(3) 6_566 .
O29 Ce3 C72 138.8(3) . .
O24 Ce3 C72 24.2(3) . .
O11 Ce3 C72 67.9(3) 5_667 .
O23 Ce3 C72 24.4(2) . .
O30 Ce3 C72 75.6(3) 6_566 .
O20 Ce4 O4 103.1(3) . .
O20 Ce4 O16 72.1(3) . .
O4 Ce4 O16 136.9(3) . .
O20 Ce4 O12 143.6(3) . 5_667
O4 Ce4 O12 70.8(3) . 5_667
O16 Ce4 O12 88.0(3) . 5_667
O20 Ce4 O23 146.1(3) . .
O4 Ce4 O23 86.5(2) . .
O16 Ce4 O23 121.8(3) . .
O12 Ce4 O23 70.3(2) 5_667 .
O20 Ce4 O8 77.2(3) . .
O4 Ce4 O8 144.1(3) . .
O16 Ce4 O8 78.0(3) . .
O12 Ce4 O8 129.1(3) 5_667 .
O23 Ce4 O8 76.3(2) . .
O20 Ce4 O31 73.2(3) . .
O4 Ce4 O31 72.5(3) . .
O16 Ce4 O31 138.9(3) . .
O12 Ce4 O31 133.0(3) 5_667 .
O23 Ce4 O31 79.2(3) . .
O8 Ce4 O31 73.5(3) . .
O20 Ce4 O30 71.6(3) . .
O4 Ce4 O30 69.0(2) . .
O16 Ce4 O30 69.0(3) . .
O12 Ce4 O30 72.9(3) 5_667 .
O23 Ce4 O30 140.9(3) . .
O8 Ce4 O30 139.9(2) . .
O31 Ce4 O30 118.8(3) . .
O20 Ce4 O15 112.1(3) . .
O4 Ce4 O15 140.0(3) . .
O16 Ce4 O15 47.1(2) . .
O12 Ce4 O15 69.7(2) 5_667 .
O23 Ce4 O15 74.8(2) . .
O8 Ce4 O15 65.0(3) . .
O31 Ce4 O15 134.9(3) . .
O30 Ce4 O15 104.4(3) . .
O20 Ce4 C48 91.0(3) . .
O4 Ce4 C48 146.5(3) . .
O16 Ce4 C48 23.3(3) . .
O12 Ce4 C48 79.8(3) 5_667 .
O23 Ce4 C48 98.5(3) . .
O8 Ce4 C48 68.2(3) . .
O31 Ce4 C48 140.9(4) . .
O30 Ce4 C48 87.6(3) . .
O15 Ce4 C48 23.9(3) . .
O1 C1 O2 121.5(9) . .
O1 C1 C2 117.1(9) . .
O2 C1 C2 121.4(9) . .
C3 C2 C6 119.6(10) . .
C3 C2 C1 120.3(10) . .
C6 C2 C1 120.1(9) . .
C4 C3 C2 119.9(12) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 118.6(11) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 123.0(9) . .
N1 C5 C7 117.0(10) . .
C4 C5 C7 119.9(10) . .
N1 C6 C2 121.0(10) . .
N1 C6 H6 119.5 . .
C2 C6 H6 119.5 . .
N2 C7 C11 122.6(10) . .
N2 C7 C5 117.7(11) . .
C11 C7 C5 119.7(11) . .
N2 C8 C9 123.2(12) . .
N2 C8 H8 118.4 . .
C9 C8 H8 118.4 . .
C8 C9 C10 117.8(10) . .
C8 C9 C12 120.3(11) . .
C10 C9 C12 121.7(11) . .
C9 C10 C11 120.7(12) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C7 C11 C10 117.3(11) . .
C7 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
O3 C12 O4 124.5(9) . .
O3 C12 C9 120.2(11) . .
O4 C12 C9 115.3(10) . .
O6 C13 O5 124.0(8) . .
O6 C13 C14 117.2(9) . .
O5 C13 C14 118.6(9) . .
C15 C14 C18 119.4(10) . .
C15 C14 C13 119.7(10) . .
C18 C14 C13 120.9(10) . .
N3 C15 C14 123.5(11) . .
N3 C15 H15 118.2 . .
C14 C15 H15 118.3 . .
N3 C16 C17 122.5(10) . .
N3 C16 C19 115.0(10) . .
C17 C16 C19 122.5(11) . .
C18 C17 C16 119.3(11) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C14 C18 C17 118.8(11) . .
C14 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
N4 C19 C20 122.9(11) . .
N4 C19 C16 115.8(11) . .
C20 C19 C16 120.7(11) . .
C19 C20 C21 119.9(12) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 117.8(13) . .
C22 C21 H21 121.1 . .
C20 C21 H21 121.1 . .
C21 C22 C23 118.5(11) . .
C21 C22 C24 120.8(11) . 7_557
C23 C22 C24 120.7(10) . 7_557
N4 C23 C22 123.6(11) . .
N4 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
O7 C24 O8 128.6(10) . .
O7 C24 C22 115.8(10) . 7_557
O8 C24 C22 115.6(10) . 7_557
O9 C25 O10 125.1(8) . .
O9 C25 C26 117.6(9) . .
O10 C25 C26 117.3(8) . .
C27 C26 C30 117.5(9) . .
C27 C26 C25 119.5(9) . .
C30 C26 C25 122.9(9) . .
C26 C27 C28 119.5(10) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C29 119.7(11) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
N5 C29 C28 121.8(9) . .
N5 C29 C31 116.7(9) . .
C28 C29 C31 121.5(10) . .
N5 C30 C26 124.3(10) . .
N5 C30 H30 117.9 . .
C26 C30 H30 117.9 . .
N6 C31 C35 122.5(10) . .
N6 C31 C29 115.1(10) . .
C35 C31 C29 122.4(10) . .
N6 C32 C33 126.3(11) . .
N6 C32 H32 116.9 . .
C33 C32 H32 116.9 . .
C32 C33 C34 115.4(10) . .
C32 C33 C36 123.5(10) . .
C34 C33 C36 121.0(10) . .
C35 C34 C33 118.6(10) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C31 C35 C34 120.5(10) . .
C31 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
O12 C36 O11 125.6(10) . .
O12 C36 C33 116.8(9) . .
O11 C36 C33 117.6(10) . .
O14 C37 O13 122.6(8) . .
O14 C37 C38 117.4(9) . .
O13 C37 C38 120.0(9) . .
C39 C38 C42 119.5(11) . .
C39 C38 C37 121.5(10) . .
C42 C38 C37 118.8(10) . .
C38 C39 C40 121.0(12) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C39 C40 C41 117.3(12) . .
C39 C40 H40 121.4 . .
C41 C40 H40 121.4 . .
N7 C41 C40 121.6(11) . .
N7 C41 C43 117.5(11) . 3_545
C40 C41 C43 121.0(11) . 3_545
N7 C42 C38 120.6(12) . .
N7 C42 H42 119.7 . .
C38 C42 H42 119.7 . .
N8 C43 C44 123.5(12) . .
N8 C43 C41 117.5(11) . 3_455
C44 C43 C41 118.6(12) . 3_455
C43 C44 C45 117.1(13) . .
C43 C44 H44 121.4 . .
C45 C44 H44 121.4 . .
C46 C45 C44 120.6(13) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C47 C46 C45 116.4(11) . .
C47 C46 C48 123.7(11) . .
C45 C46 C48 119.9(11) . .
N8 C47 C46 123.9(12) . .
N8 C47 H47 118.1 . .
C46 C47 H47 118.1 . .
O16 C48 O15 123.8(10) . .
O16 C48 C46 117.1(10) . .
O15 C48 C46 118.8(10) . .
O16 C48 Ce4 52.3(6) . .
O15 C48 Ce4 72.1(6) . .
C46 C48 Ce4 162.5(11) . .
O18 C49 O17 126.8(9) . .
O18 C49 C50 115.9(9) . .
O17 C49 C50 117.3(9) . .
C51 C50 C54 115.7(9) . .
C51 C50 C49 120.8(10) . .
C54 C50 C49 123.5(9) . .
C50 C51 C52 120.5(11) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C53 C52 C51 119.5(10) . .
C53 C52 H52 120.2 . .
C51 C52 H52 120.2 . .
N9 C53 C52 122.5(9) . .
N9 C53 C55 117.2(10) . 7_557
C52 C53 C55 120.3(10) . 7_557
N9 C54 C50 123.8(9) . .
N9 C54 H54 118.1 . .
C50 C54 H54 118.1 . .
N10 C55 C56 122.2(10) . .
N10 C55 C53 116.7(10) . 7_557
C56 C55 C53 121.0(10) . 7_557
C57 C56 C55 119.1(11) . .
C57 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
C58 C57 C56 119.3(11) . .
C58 C57 H57 120.3 . .
C56 C57 H57 120.3 . .
C57 C58 C59 118.3(10) . .
C57 C58 C60 121.5(10) . .
C59 C58 C60 119.8(10) . .
N10 C59 C58 124.1(11) . .
N10 C59 H59 118.0 . .
C58 C59 H59 118.0 . .
O20 C60 O19 124.9(10) . .
O20 C60 C58 116.7(10) . .
O19 C60 C58 118.4(10) . .
O21 C61 O22 126.0(9) . .
O21 C61 C62 117.1(9) . .
O22 C61 C62 116.9(9) . .
C66 C62 C63 118.0(10) . .
C66 C62 C61 120.5(9) . .
C63 C62 C61 121.3(10) . .
C62 C63 C64 119.1(11) . .
C62 C63 H63 120.4 . .
C64 C63 H63 120.4 . .
C65 C64 C63 119.0(11) . .
C65 C64 H64 120.5 . .
C63 C64 H64 120.5 . .
N11 C65 C64 122.2(10) . .
N11 C65 C67 116.6(10) . .
C64 C65 C67 121.1(10) . .
N11 C66 C62 124.3(10) . .
N11 C66 H66 117.9 . .
C62 C66 H66 117.9 . .
N12 C67 C68 121.8(11) . .
N12 C67 C65 117.2(10) . .
C68 C67 C65 120.8(10) . .
C67 C68 C69 119.9(11) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C70 C69 C68 119.4(11) . .
C70 C69 H69 120.3 . .
C68 C69 H69 120.3 . .
C69 C70 C71 117.2(10) . .
C69 C70 C72 121.9(10) . .
C71 C70 C72 120.9(10) . .
N12 C71 C70 123.6(12) . .
N12 C71 H71 118.2 . .
C70 C71 H71 118.2 . .
O23 C72 O24 122.6(9) . .
O23 C72 C70 120.3(9) . .
O24 C72 C70 117.1(9) . .
O23 C72 Ce3 68.3(5) . .
O24 C72 Ce3 54.5(5) . .
C70 C72 Ce3 169.6(8) . .
C6 N1 C5 117.5(10) . .
C8 N2 C7 118.0(11) . .
C15 N3 C16 116.2(10) . .
C19 N4 C23 117.0(11) . .
C29 N5 C30 117.1(9) . .
C31 N6 C32 116.7(10) . .
C41 N7 C42 119.4(12) . .
C43 N8 C47 118.1(11) . .
C53 N9 C54 117.8(9) . .
C55 N10 C59 116.8(10) . .
C65 N11 C66 117.3(9) . .
C71 N12 C67 117.9(11) . .
C1 O1 Ce1 111.1(6) . .
C1 O2 Ce2 170.7(6) . .
C12 O3 Ce3 138.0(8) . 6_565
C12 O4 Ce4 122.7(7) . .
C13 O5 Ce1 138.8(7) . .
C13 O6 Ce1 117.1(6) . 2_656
C24 O7 Ce3 136.7(7) . .
C24 O8 Ce4 138.7(7) . .
C25 O9 Ce1 139.9(7) . .
C25 O10 Ce2 133.1(6) . .
C36 O11 Ce3 133.4(7) . 5_667
C36 O12 Ce4 138.1(7) . 5_667
C37 O13 Ce1 172.9(6) . .
C37 O14 Ce2 111.3(6) . .
C48 O15 Ce3 170.8(7) . .
C48 O15 Ce4 84.0(7) . .
Ce3 O15 Ce4 103.6(3) . .
C48 O16 Ce4 104.3(7) . .
C49 O17 Ce1 133.1(6) . .
C49 O18 Ce2 140.1(7) . .
C60 O19 Ce3 132.3(7) . 6_565
C60 O20 Ce4 160.2(10) . .
C61 O21 Ce2 115.0(6) . .
C61 O22 Ce2 140.2(7) . 2_657
C72 O23 Ce4 166.2(6) . .
C72 O23 Ce3 87.3(6) . .
Ce4 O23 Ce3 104.9(2) . .
C72 O24 Ce3 101.3(6) . .
Ce1 O25 Ce1 112.8(3) . 2_656
Ce1 O25 H25A 120.0 . .
Ce1 O25 H25A 115.2 2_656 .
Ce2 O27 Ce2 112.0(3) 2_657 .
Ce2 O27 H27A 115.1 2_657 .
Ce2 O27 H27A 124.7 . .
Ce1 O26 H26A 128.3 . .
Ce1 O26 H26B 95.5 . .
H26A O26 H26B 82.9 . .
Ce3 O29 H29A 118.8 . .
Ce3 O29 H29B 142.4 . .
H29A O29 H29B 89.3 . .
Ce4 O31 H31A 107.2 . .
Ce4 O31 H31B 111.9 . .
H31A O31 H31B 110.8 . .
Ce4 O30 Ce3 117.0(4) . 6_565
C73 O28 Ce2 123.6(9) . .
C73 N13 C74 121.0(16) . .
C73 N13 C75 117.6(16) . .
C74 N13 C75 121.3(18) . .
O28 C73 N13 118.2(15) . .
O28 C73 H200 120.9 . .
N13 C73 H200 120.9 . .
N13 C74 H74A 109.5 . .
N13 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N13 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N13 C75 H75D 109.5 . .
N13 C75 H75E 109.5 . .
H75D C75 H75E 109.5 . .
N13 C75 H75F 109.5 . .
H75D C75 H75F 109.5 . .
H75E C75 H75F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O9 2.442(7) .
Ce1 O5 2.448(7) .
Ce1 O13 2.453(7) .
Ce1 O1 2.463(6) .
Ce1 O26 2.476(9) .
Ce1 O6 2.491(6) 2_656
Ce1 O17 2.538(6) .
Ce1 O25 2.651(5) .
Ce2 O18 2.420(7) .
Ce2 O2 2.422(7) .
Ce2 O22 2.424(7) 2_657
Ce2 O14 2.465(7) .
Ce2 O28 2.472(7) .
Ce2 O21 2.508(7) .
Ce2 O10 2.557(6) .
Ce2 O27 2.664(5) .
Ce3 O3 2.399(7) 6_566
Ce3 O7 2.439(8) .
Ce3 O15 2.443(8) .
Ce3 O19 2.459(7) 6_566
Ce3 O29 2.481(10) .
Ce3 O24 2.519(7) .
Ce3 O11 2.521(7) 5_667
Ce3 O23 2.822(7) .
Ce3 O30 2.934(10) 6_566
Ce3 C72 3.035(10) .
Ce4 O20 2.416(8) .
Ce4 O4 2.468(6) .
Ce4 O16 2.478(7) .
Ce4 O12 2.480(8) 5_667
Ce4 O23 2.481(7) .
Ce4 O8 2.490(7) .
Ce4 O31 2.528(10) .
Ce4 O30 2.632(9) .
Ce4 O15 2.901(8) .
Ce4 C48 3.032(11) .
C1 O1 1.270(12) .
C1 O2 1.275(12) .
C1 C2 1.467(13) .
C2 C3 1.369(15) .
C2 C6 1.396(15) .
C3 C4 1.352(15) .
C3 H3 0.9500 .
C4 C5 1.369(16) .
C4 H4 0.9500 .
C5 N1 1.364(14) .
C5 C7 1.478(14) .
C6 N1 1.339(13) .
C6 H6 0.9500 .
C7 N2 1.359(16) .
C7 C11 1.359(17) .
C8 N2 1.316(15) .
C8 C9 1.367(18) .
C8 H8 0.9500 .
C9 C10 1.368(17) .
C9 C12 1.484(13) .
C10 C11 1.381(14) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C12 O3 1.236(13) .
C12 O4 1.283(14) .
C13 O6 1.252(12) .
C13 O5 1.275(12) .
C13 C14 1.507(12) .
C14 C15 1.362(15) .
C14 C18 1.372(16) .
C15 N3 1.358(14) .
C15 H15 0.9500 .
C16 N3 1.359(16) .
C16 C17 1.382(16) .
C16 C19 1.481(14) .
C17 C18 1.375(14) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N4 1.319(15) .
C19 C20 1.373(19) .
C20 C21 1.404(17) .
C20 H20 0.9500 .
C21 C22 1.373(17) .
C21 H21 0.9500 .
C22 C23 1.380(17) .
C22 C24 1.514(14) 7_557
C23 N4 1.363(14) .
C23 H23 0.9500 .
C24 O7 1.240(14) .
C24 O8 1.252(13) .
C24 C22 1.514(14) 7_557
C25 O9 1.236(12) .
C25 O10 1.291(12) .
C25 C26 1.519(12) .
C26 C27 1.376(15) .
C26 C30 1.381(14) .
C27 C28 1.376(15) .
C27 H27 0.9500 .
C28 C29 1.390(15) .
C28 H28 0.9500 .
C29 N5 1.343(14) .
C29 C31 1.496(14) .
C30 N5 1.352(12) .
C30 H30 0.9500 .
C31 N6 1.346(14) .
C31 C35 1.354(15) .
C32 N6 1.344(14) .
C32 C33 1.370(16) .
C32 H32 0.9500 .
C33 C34 1.423(15) .
C33 C36 1.477(15) .
C34 C35 1.392(14) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 O12 1.255(13) .
C36 O11 1.264(13) .
C37 O14 1.241(12) .
C37 O13 1.275(12) .
C37 C38 1.500(13) .
C38 C39 1.345(16) .
C38 C42 1.369(17) .
C39 C40 1.354(17) .
C39 H39 0.9500 .
C40 C41 1.402(18) .
C40 H40 0.9500 .
C41 N7 1.328(16) .
C41 C43 1.498(15) 3_545
C42 N7 1.349(15) .
C42 H42 0.9500 .
C43 N8 1.303(17) .
C43 C44 1.350(18) .
C43 C41 1.498(15) 3_455
C44 C45 1.392(17) .
C44 H44 0.9500 .
C45 C46 1.371(18) .
C45 H45 0.9500 .
C46 C47 1.354(17) .
C46 C48 1.491(15) .
C47 N8 1.338(16) .
C47 H47 0.9500 .
C48 O16 1.239(15) .
C48 O15 1.236(14) .
C49 O18 1.228(12) .
C49 O17 1.260(12) .
C49 C50 1.502(13) .
C50 C51 1.365(15) .
C50 C54 1.407(15) .
C51 C52 1.384(14) .
C51 H51 0.9500 .
C52 C53 1.355(15) .
C52 H52 0.9500 .
C53 N9 1.325(13) .
C53 C55 1.490(14) 7_557
C54 N9 1.343(12) .
C54 H54 0.9500 .
C55 N10 1.341(15) .
C55 C56 1.391(17) .
C55 C53 1.490(14) 7_557
C56 C57 1.384(15) .
C56 H56 0.9500 .
C57 C58 1.356(16) .
C57 H57 0.9500 .
C58 C59 1.385(16) .
C58 C60 1.520(14) .
C59 N10 1.346(14) .
C59 H59 0.9500 .
C60 O20 1.203(13) .
C60 O19 1.244(13) .
C61 O21 1.246(12) .
C61 O22 1.260(12) .
C61 C62 1.502(13) .
C62 C66 1.355(15) .
C62 C63 1.368(15) .
C63 C64 1.390(15) .
C63 H63 0.9500 .
C64 C65 1.376(16) .
C64 H64 0.9500 .
C65 N11 1.328(14) .
C65 C67 1.496(15) .
C66 N11 1.351(13) .
C66 H66 0.9500 .
C67 N12 1.334(15) .
C67 C68 1.352(16) .
C68 C69 1.369(15) .
C68 H68 0.9500 .
C69 C70 1.366(16) .
C69 H69 0.9500 .
C70 C71 1.375(16) .
C70 C72 1.495(13) .
C71 N12 1.328(15) .
C71 H71 0.9500 .
C72 O23 1.257(12) .
C72 O24 1.271(13) .
O3 Ce3 2.399(7) 6_565
O6 Ce1 2.491(6) 2_656
O11 Ce3 2.521(7) 5_667
O12 Ce4 2.480(8) 5_667
O19 Ce3 2.459(7) 6_565
O22 Ce2 2.424(7) 2_657
O25 Ce1 2.651(5) 2_656
O25 H25A 1.1935 .
O27 Ce2 2.664(5) 2_657
O27 H27A 1.1623 .
O26 H26A 1.0717 .
O26 H26B 0.9695 .
O29 H29A 0.9594 .
O29 H29B 0.9803 .
O31 H31A 1.0027 .
O31 H31B 0.9009 .
O30 Ce3 2.935(10) 6_565
O28 C73 1.154(16) .
N13 C73 1.42(2) .
N13 C74 1.47(2) .
N13 C75 1.48(3) .
C73 H200 0.9500 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75D 0.9800 .
C75 H75E 0.9800 .
C75 H75F 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 0.000 0.000 0.240 1257 326 ' '
2 0.500 0.000 0.448 1568 390 ' '
3 0.250 0.250 0.630 1558 407 ' '
4 0.750 0.250 0.854 1558 406 ' '
5 0.000 0.500 0.659 1568 390 ' '
6 0.500 0.500 0.803 1257 326 ' '
7 0.250 0.750 0.854 1558 406 ' '
8 0.750 0.750 0.630 1558 407 ' '
