#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:24:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178811 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/65/4106570.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_4106570
loop_
_publ_author_name
'Jian Wang'
'Cheng He'
'Pengyan Wu'
'Jing Wang'
'Chunying Duan'
_publ_section_title
;
 An Amide-Containing Metal-Organic Tetrahedron Responding to a
 Spin-Trapping Reaction in a Fluorescent Enhancement Manner for Biological
 Imaging of NO in Living Cells
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12402
_journal_page_last               12405
_journal_paper_doi               10.1021/ja2048489
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C178 H148 Ce4 N30 O31'
_chemical_formula_weight         3763.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   30.927(11)
_cell_length_b                   30.927(11)
_cell_length_c                   86.90(6)
_cell_measurement_temperature    180(2)
_cell_volume                     71982(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1031
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       102
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            122299
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.802
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       block
_exptl_crystal_F_000             22872
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14083
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                7075
_reflns_number_total             14083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2048489_si_002.cif
_cod_data_source_block           ce1
_cod_original_cell_volume        71982(65)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4106570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.6667 0.3333 0.376992(7) 0.06572(17) Uani 1 3 d S . .
Ce2 Ce 0.931480(14) 0.301837(15) 0.516041(5) 0.08430(15) Uani 1 1 d . . .
O1 O 0.68004(15) 0.28346(15) 0.36194(5) 0.0746(11) Uani 1 1 d . . .
O2 O 0.71933(15) 0.38766(15) 0.39832(5) 0.0761(11) Uani 1 1 d . . .
O3 O 0.66974(18) 0.67560(19) 0.50603(6) 0.1044(15) Uani 1 1 d . . .
O4 O 0.74872(16) 0.59620(17) 0.50358(6) 0.0878(13) Uani 1 1 d . . .
O5 O 0.97140(17) 0.32216(18) 0.53832(6) 0.0991(15) Uani 1 1 d . . .
O6 O 0.92056(17) 0.35451(17) 0.49715(5) 0.0885(13) Uani 1 1 d . . .
O7 O 0.93078(17) 0.23073(17) 0.51911(6) 0.0932(13) Uani 1 1 d . A .
O8 O 0.86976(17) 0.32551(17) 0.52596(6) 0.0909(13) Uani 1 1 d . . .
N1 N 0.75534(17) 0.34031(17) 0.38263(6) 0.0693(13) Uani 1 1 d . . .
N3 N 0.8226(2) 0.4705(2) 0.46378(6) 0.0897(16) Uani 1 1 d . . .
N2 N 0.77768(19) 0.36449(19) 0.39657(6) 0.0782(14) Uani 1 1 d . . .
N4 N 0.7353(2) 0.6612(2) 0.48825(6) 0.0850(15) Uani 1 1 d . . .
N5 N 0.7573(2) 0.6355(2) 0.48133(7) 0.0895(16) Uani 1 1 d . . .
H5B H 0.7678 0.6413 0.4720 0.107 Uiso 1 1 calc R . .
N6 N 0.9709(2) 0.3987(2) 0.52207(6) 0.0836(15) Uani 1 1 d . . .
N7 N 0.9532(2) 0.4233(2) 0.51297(7) 0.0928(17) Uani 1 1 d . . .
H7B H 0.9589 0.4530 0.5150 0.111 Uiso 1 1 calc R . .
N8 N 0.6667 0.3333 0.53474(15) 0.103(3) Uani 1 3 d S . .
N9 N 0.8652(2) 0.2451(2) 0.53697(6) 0.0840(15) Uani 1 1 d . A .
N10 N 0.8262(2) 0.2547(2) 0.53957(7) 0.0948(17) Uani 1 1 d . . .
H10B H 0.8005 0.2351 0.5450 0.114 Uiso 1 1 calc R . .
C1 C 0.7118(2) 0.2724(2) 0.35557(7) 0.0688(15) Uani 1 1 d . . .
C2 C 0.6983(3) 0.2402(2) 0.34299(7) 0.0801(18) Uani 1 1 d . . .
H2A H 0.6662 0.2268 0.3390 0.096 Uiso 1 1 calc R . .
C3 C 0.7306(3) 0.2275(3) 0.33628(8) 0.093(2) Uani 1 1 d . . .
H3A H 0.7203 0.2060 0.3279 0.112 Uiso 1 1 calc R . .
C4 C 0.7788(3) 0.2466(3) 0.34199(8) 0.096(2) Uani 1 1 d . . .
H4A H 0.8009 0.2386 0.3373 0.115 Uiso 1 1 calc R . .
C5 C 0.7933(3) 0.2772(3) 0.35457(8) 0.093(2) Uani 1 1 d . . .
H5A H 0.8250 0.2888 0.3586 0.112 Uiso 1 1 calc R . .
C6 C 0.7611(2) 0.2915(2) 0.36155(7) 0.0765(17) Uani 1 1 d . . .
C7 C 0.7793(2) 0.3221(2) 0.37552(7) 0.0805(18) Uani 1 1 d . . .
H7A H 0.8100 0.3287 0.3795 0.097 Uiso 1 1 calc R . .
C8 C 0.7560(2) 0.3865(2) 0.40404(7) 0.0688(16) Uani 1 1 d . . .
C9 C 0.7759(2) 0.4098(2) 0.41916(7) 0.0714(16) Uani 1 1 d . . .
C10 C 0.8180(2) 0.4130(2) 0.42613(7) 0.0830(18) Uani 1 1 d . . .
H10A H 0.8355 0.4003 0.4209 0.100 Uiso 1 1 calc R . .
C11 C 0.8345(2) 0.4339(2) 0.44019(8) 0.0844(19) Uani 1 1 d . . .
H11A H 0.8637 0.4366 0.4442 0.101 Uiso 1 1 calc R . .
C12 C 0.8071(2) 0.4517(2) 0.44888(7) 0.0777(17) Uani 1 1 d . . .
C13 C 0.7654(3) 0.4487(3) 0.44187(8) 0.093(2) Uani 1 1 d . . .
H13A H 0.7473 0.4607 0.4471 0.111 Uiso 1 1 calc R . .
C14 C 0.7503(3) 0.4288(3) 0.42753(8) 0.089(2) Uani 1 1 d . . .
H14A H 0.7223 0.4278 0.4232 0.107 Uiso 1 1 calc R . .
C15 C 0.6846(3) 0.7165(3) 0.49773(11) 0.103(2) Uani 1 1 d U . .
C16 C 0.6666(3) 0.7500(3) 0.50143(12) 0.126(3) Uani 1 1 d U . .
H16A H 0.6452 0.7440 0.5097 0.152 Uiso 1 1 calc R . .
C17 C 0.6837(4) 0.7942(4) 0.49156(15) 0.150(3) Uani 1 1 d U . .
H17A H 0.6742 0.8175 0.4942 0.179 Uiso 1 1 calc R . .
C18 C 0.7124(4) 0.8034(4) 0.47877(14) 0.134(3) Uani 1 1 d U . .
H18A H 0.7206 0.8309 0.4725 0.161 Uiso 1 1 calc R . .
C19 C 0.7289(3) 0.7712(3) 0.47536(11) 0.116(3) Uani 1 1 d U . .
H19A H 0.7491 0.7776 0.4668 0.139 Uiso 1 1 calc R . .
C20 C 0.7165(3) 0.7274(3) 0.48451(10) 0.098(2) Uani 1 1 d U . .
C21 C 0.7370(3) 0.6974(3) 0.48007(9) 0.093(2) Uani 1 1 d . . .
H21A H 0.7529 0.7039 0.4706 0.112 Uiso 1 1 calc R . .
C22 C 0.7612(2) 0.6016(3) 0.49001(9) 0.0799(18) Uani 1 1 d . . .
C23 C 0.7800(2) 0.5709(3) 0.48307(8) 0.0812(18) Uani 1 1 d . . .
C24 C 0.7753(3) 0.5304(3) 0.49146(8) 0.094(2) Uani 1 1 d . . .
H24A H 0.7622 0.5246 0.5014 0.113 Uiso 1 1 calc R . .
C25 C 0.7901(3) 0.4989(3) 0.48515(8) 0.099(2) Uani 1 1 d . . .
H25A H 0.7869 0.4722 0.4910 0.119 Uiso 1 1 calc R . .
C26 C 0.8095(2) 0.5058(3) 0.47044(8) 0.0843(19) Uani 1 1 d . . .
C27 C 0.8164(3) 0.5473(3) 0.46230(9) 0.101(2) Uani 1 1 d . . .
H27A H 0.8311 0.5538 0.4526 0.121 Uiso 1 1 calc R . .
C28 C 0.8014(3) 0.5792(3) 0.46849(9) 0.095(2) Uani 1 1 d . . .
H28A H 0.8059 0.6066 0.4628 0.115 Uiso 1 1 calc R . .
C29 C 1.0059(3) 0.3566(3) 0.54683(9) 0.101(2) Uani 1 1 d . . .
C30 C 1.0294(3) 0.3447(4) 0.55859(10) 0.128(3) Uani 1 1 d U . .
H30A H 1.0203 0.3114 0.5601 0.154 Uiso 1 1 calc R . .
C31 C 1.0655(4) 0.3809(4) 0.56796(11) 0.145(3) Uani 1 1 d U . .
H31A H 1.0819 0.3721 0.5752 0.174 Uiso 1 1 calc R . .
C32 C 1.0778(4) 0.4316(4) 0.56654(11) 0.145(3) Uani 1 1 d U . .
H32A H 1.1009 0.4560 0.5731 0.174 Uiso 1 1 calc R . .
C33 C 1.0548(3) 0.4437(3) 0.55538(10) 0.127(3) Uani 1 1 d U . .
H33A H 1.0625 0.4767 0.5545 0.153 Uiso 1 1 calc R . .
C34 C 1.0205(3) 0.4091(3) 0.54527(9) 0.100(2) Uani 1 1 d U . .
C35 C 0.9988(3) 0.4256(3) 0.53302(9) 0.100(2) Uani 1 1 d U . .
H35A H 1.0063 0.4587 0.5333 0.120 Uiso 1 1 calc R . .
C36 C 0.9262(2) 0.3967(3) 0.50057(8) 0.086(2) Uani 1 1 d . . .
C37 C 0.9000(3) 0.4181(3) 0.49140(8) 0.0838(19) Uani 1 1 d . . .
C38 C 0.9156(3) 0.4693(3) 0.49096(8) 0.088(2) Uani 1 1 d . . .
H38A H 0.9433 0.4917 0.4966 0.106 Uiso 1 1 calc R . .
C39 C 0.8899(3) 0.4865(3) 0.48212(8) 0.093(2) Uani 1 1 d . . .
H39A H 0.9001 0.5204 0.4819 0.111 Uiso 1 1 calc R . .
C40 C 0.8476(3) 0.4516(3) 0.47337(7) 0.0808(18) Uani 1 1 d . . .
C41 C 0.8318(3) 0.4019(3) 0.47411(8) 0.093(2) Uani 1 1 d . . .
H41A H 0.8037 0.3793 0.4686 0.111 Uiso 1 1 calc R . .
C42 C 0.8573(3) 0.3849(3) 0.48303(8) 0.092(2) Uani 1 1 d . . .
H42A H 0.8460 0.3508 0.4835 0.111 Uiso 1 1 calc R . .
C43 C 0.9299(3) 0.2029(3) 0.53064(9) 0.092(2) Uani 1 1 d . . .
C44 C 0.9589(7) 0.1749(7) 0.5294(3) 0.121(4) Uani 0.679(12) 1 d PU A 1
H44A H 0.9713 0.1723 0.5199 0.145 Uiso 0.679(12) 1 calc PR A 1
C45 C 0.9665(6) 0.1540(6) 0.54206(18) 0.130(3) Uani 0.679(12) 1 d PU A 1
H45A H 0.9897 0.1433 0.5418 0.156 Uiso 0.679(12) 1 calc PR A 1
C46 C 0.9397(6) 0.1485(6) 0.55533(18) 0.135(4) Uani 0.679(12) 1 d PU A 1
H46A H 0.9425 0.1310 0.5636 0.162 Uiso 0.679(12) 1 calc PR A 1
C47 C 0.9090(6) 0.1685(6) 0.55652(17) 0.123(3) Uani 0.679(12) 1 d PU A 1
H47A H 0.8928 0.1656 0.5658 0.148 Uiso 0.679(12) 1 calc PR A 1
C44' C 0.953(2) 0.1822(19) 0.5288(7) 0.131(6) Uani 0.321(12) 1 d PU A 2
H44B H 0.9813 0.1968 0.5224 0.157 Uiso 0.321(12) 1 calc PR A 2
C45' C 0.9379(15) 0.1291(14) 0.5371(4) 0.137(5) Uani 0.321(12) 1 d PU A 2
H45B H 0.9476 0.1067 0.5338 0.165 Uiso 0.321(12) 1 calc PR A 2
C46' C 0.9078(15) 0.1223(14) 0.5499(4) 0.138(5) Uani 0.321(12) 1 d PU A 2
H46B H 0.9040 0.0985 0.5572 0.165 Uiso 0.321(12) 1 calc PR A 2
C47' C 0.8832(16) 0.1492(15) 0.5525(4) 0.140(6) Uani 0.321(12) 1 d PU A 2
H47B H 0.8571 0.1386 0.5594 0.169 Uiso 0.321(12) 1 calc PR A 2
C48 C 0.9009(3) 0.1944(3) 0.54363(9) 0.103(2) Uani 1 1 d . A .
C49 C 0.8660(3) 0.2114(3) 0.54542(9) 0.095(2) Uani 1 1 d . . .
H49A H 0.8423 0.1971 0.5532 0.114 Uiso 1 1 calc R A .
C50 C 0.8312(3) 0.2959(3) 0.53308(8) 0.0819(18) Uani 1 1 d . . .
C51 C 0.7873(2) 0.3050(2) 0.53426(8) 0.0836(19) Uani 1 1 d . . .
C52 C 0.7456(3) 0.2759(3) 0.54331(10) 0.107(2) Uani 1 1 d . . .
H52A H 0.7438 0.2498 0.5491 0.128 Uiso 1 1 calc R . .
C53 C 0.7059(3) 0.2863(3) 0.54357(11) 0.111(3) Uani 1 1 d . . .
H53A H 0.6781 0.2674 0.5498 0.133 Uiso 1 1 calc R . .
C54 C 0.7083(3) 0.3248(2) 0.53454(10) 0.094(2) Uani 1 1 d . . .
C55 C 0.7493(3) 0.3530(3) 0.52582(10) 0.107(3) Uani 1 1 d . . .
H55A H 0.7507 0.3789 0.5200 0.129 Uiso 1 1 calc R . .
C56 C 0.7892(3) 0.3443(3) 0.52537(10) 0.100(2) Uani 1 1 d . . .
H56A H 0.8169 0.3642 0.5193 0.120 Uiso 1 1 calc R . .
O63 O 0.8073(4) 0.6838(5) 0.45396(16) 0.092(4) Uiso 0.33 1 d PDU B 1
N63 N 0.8904(4) 0.7409(5) 0.44617(17) 0.109(5) Uiso 0.33 1 d PDU B 1
C67 C 0.8408(5) 0.7206(8) 0.4469(2) 0.113(6) Uiso 0.33 1 d PDU B 1
H67A H 0.8287 0.7373 0.4410 0.135 Uiso 0.33 1 calc PR B 1
C68 C 0.9160(7) 0.7752(8) 0.4356(3) 0.140(8) Uiso 0.33 1 d PDU B 1
H68A H 0.8933 0.7770 0.4284 0.211 Uiso 0.33 1 calc PR B 1
H68B H 0.9376 0.7664 0.4302 0.211 Uiso 0.33 1 calc PR B 1
H68C H 0.9357 0.8071 0.4404 0.211 Uiso 0.33 1 calc PR B 1
C69 C 0.9133(7) 0.7321(9) 0.4578(2) 0.130(7) Uiso 0.33 1 d PDU B 1
H69A H 0.8887 0.7074 0.4645 0.194 Uiso 0.33 1 calc PR B 1
H69B H 0.9332 0.7624 0.4634 0.194 Uiso 0.33 1 calc PR B 1
H69C H 0.9343 0.7201 0.4538 0.194 Uiso 0.33 1 calc PR B 1
O61 O 0.5167(7) 0.5485(5) 0.4760(2) 0.078(5) Uiso 0.25 1 d PDU C 1
N61 N 0.5340(4) 0.6332(4) 0.4751(3) 0.122(7) Uiso 0.25 1 d PDU C 1
C61 C 0.5527(8) 0.6032(8) 0.4771(4) 0.136(7) Uiso 0.25 1 d PDU C 1
H61A H 0.5872 0.6179 0.4762 0.163 Uiso 0.25 1 d PR C 1
C62 C 0.5632(9) 0.6830(6) 0.4754(5) 0.157(10) Uiso 0.25 1 d PDU C 1
H62A H 0.5976 0.6915 0.4748 0.236 Uiso 0.25 1 calc PR C 1
H62B H 0.5577 0.6957 0.4849 0.236 Uiso 0.25 1 calc PR C 1
H62C H 0.5552 0.6973 0.4669 0.236 Uiso 0.25 1 calc PR C 1
C63 C 0.4848(6) 0.6157(10) 0.4743(6) 0.171(10) Uiso 0.25 1 d PDU C 1
H63A H 0.4673 0.5806 0.4766 0.257 Uiso 0.25 1 calc PR C 1
H63B H 0.4763 0.6208 0.4641 0.257 Uiso 0.25 1 calc PR C 1
H63C H 0.4756 0.6330 0.4816 0.257 Uiso 0.25 1 calc PR C 1
O62 O 0.6926(16) 0.5369(19) 0.4447(8) 0.120(14) Uiso 0.08 1 d PDU D 1
N62 N 0.6509(13) 0.5739(13) 0.4526(5) 0.123(12) Uiso 0.08 1 d PDU D 1
C64 C 0.6810(14) 0.5589(16) 0.4430(9) 0.125(12) Uiso 0.08 1 d PDU D 1
H64A H 0.6900 0.5747 0.4335 0.150 Uiso 0.08 1 calc PR D 1
C65 C 0.662(2) 0.6220(14) 0.4452(10) 0.131(14) Uiso 0.08 1 d PDU D 1
H65A H 0.6945 0.6374 0.4406 0.196 Uiso 0.08 1 calc PR D 1
H65B H 0.6612 0.6440 0.4529 0.196 Uiso 0.08 1 calc PR D 1
H65C H 0.6375 0.6158 0.4375 0.196 Uiso 0.08 1 calc PR D 1
C66 C 0.5993(11) 0.5400(19) 0.4468(10) 0.131(15) Uiso 0.08 1 d PDU D 1
H66A H 0.5840 0.5100 0.4529 0.196 Uiso 0.08 1 calc PR D 1
H66B H 0.6007 0.5317 0.4363 0.196 Uiso 0.08 1 calc PR D 1
H66C H 0.5800 0.5563 0.4477 0.196 Uiso 0.08 1 calc PR D 1
C81 C 1.0000 1.0000 0.3720(3) 0.158(12) Uiso 0.37 3 d SPDU E 1
O81 O 1.0000 1.0000 0.3566(2) 0.123(8) Uiso 0.37 3 d SPDU E 1
O81' O 0.973(3) 1.021(3) 0.3542(5) 0.140(12) Uiso 0.08 1 d PDU F 2
C81' C 0.984(4) 1.032(4) 0.3392(6) 0.129(15) Uiso 0.08 1 d PDU F 2
C83 C 0.5740(9) 0.7371(8) 0.4489(2) 0.110(7) Uiso 0.33 1 d PDU G 5
O83 O 0.5703(7) 0.7583(7) 0.4361(2) 0.133(6) Uiso 0.33 1 d PDU G 5
O85 O 0.7469(15) 0.774(2) 0.2554(10) 0.137(11) Uiso 0.08 1 d PDU H 1
C85 C 0.753(4) 0.733(3) 0.2550(15) 0.136(13) Uiso 0.08 1 d PDU H 1
O85' O 0.718(2) 0.770(2) 0.2463(9) 0.134(12) Uiso 0.08 1 d PDU I 2
C85' C 0.719(4) 0.802(4) 0.2574(11) 0.137(14) Uiso 0.08 1 d PDU I 2
O84 O 0.8289(6) 0.8196(6) 0.4240(2) 0.119(5) Uiso 0.33 1 d PDU J 2
C84 C 0.7893(7) 0.8205(9) 0.4303(3) 0.099(7) Uiso 0.33 1 d PDU J 2
O86 O 0.8066(10) 0.8163(9) 0.4294(3) 0.077(6) Uiso 0.17 1 d PDU K 1
C86 C 0.7629(13) 0.7729(12) 0.4305(6) 0.117(10) Uiso 0.17 1 d PDU K 1
C82 C 0.562(3) 0.513(3) 0.4319(4) 0.123(17) Uiso 0.13 1 d PDU L 3
O82 O 0.5596(19) 0.5165(19) 0.4473(4) 0.136(14) Uiso 0.13 1 d PDU L 3
O1W O 1.0000 1.0000 0.5000 0.083(6) Uiso 0.50 6 d SP M 4
O4W O 1.0193(13) 1.0193(13) 0.2500 0.129(19) Uiso 0.17 2 d SP . 4
O2W O 0.4957(15) 0.5488(13) 0.4723(4) 0.045(9) Uiso 0.08 1 d P N 4
O3W O 0.767(3) 0.830(3) 0.2698(9) 0.140(12) Uiso 0.08 1 d PU O 4
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
O1 Ce1 O1 88.64(16) . 2_655
O1 Ce1 O1 88.64(16) . 3_665
O1 Ce1 O1 88.64(16) 2_655 3_665
O1 Ce1 O2 84.93(15) . 3_665
O1 Ce1 O2 141.84(15) 2_655 3_665
O1 Ce1 O2 128.63(15) 3_665 3_665
O1 Ce1 O2 128.63(14) . .
O1 Ce1 O2 84.93(15) 2_655 .
O1 Ce1 O2 141.84(14) 3_665 .
O2 Ce1 O2 70.45(15) 3_665 .
O1 Ce1 O2 141.84(15) . 2_655
O1 Ce1 O2 128.63(14) 2_655 2_655
O1 Ce1 O2 84.93(15) 3_665 2_655
O2 Ce1 O2 70.45(15) 3_665 2_655
O2 Ce1 O2 70.45(15) . 2_655
O1 Ce1 N1 67.96(15) . .
O1 Ce1 N1 78.72(14) 2_655 .
O1 Ce1 N1 153.39(15) 3_665 .
O2 Ce1 N1 64.01(14) 3_665 .
O2 Ce1 N1 60.79(14) . .
O2 Ce1 N1 121.22(15) 2_655 .
O1 Ce1 N1 78.72(14) . 3_665
O1 Ce1 N1 153.39(15) 2_655 3_665
O1 Ce1 N1 67.96(15) 3_665 3_665
O2 Ce1 N1 60.80(14) 3_665 3_665
O2 Ce1 N1 121.22(15) . 3_665
O2 Ce1 N1 64.01(14) 2_655 3_665
N1 Ce1 N1 116.75(6) . 3_665
O1 Ce1 N1 153.39(15) . 2_655
O1 Ce1 N1 67.96(15) 2_655 2_655
O1 Ce1 N1 78.72(14) 3_665 2_655
O2 Ce1 N1 121.22(15) 3_665 2_655
O2 Ce1 N1 64.01(14) . 2_655
O2 Ce1 N1 60.79(14) 2_655 2_655
N1 Ce1 N1 116.75(6) . 2_655
N1 Ce1 N1 116.75(6) 3_665 2_655
O3 Ce2 O7 86.15(18) 3_665 .
O3 Ce2 O5 84.75(19) 3_665 .
O7 Ce2 O5 84.45(18) . .
O3 Ce2 O6 86.18(18) 3_665 .
O7 Ce2 O6 143.88(17) . .
O5 Ce2 O6 129.78(17) . .
O3 Ce2 O4 129.10(18) 3_665 3_665
O7 Ce2 O4 86.55(16) . 3_665
O5 Ce2 O4 144.21(17) . 3_665
O6 Ce2 O4 71.45(15) . 3_665
O3 Ce2 O8 144.81(18) 3_665 .
O7 Ce2 O8 128.23(17) . .
O5 Ce2 O8 90.82(17) . .
O6 Ce2 O8 70.08(16) . .
O4 Ce2 O8 68.24(15) 3_665 .
O3 Ce2 N4 68.84(19) 3_665 3_665
O7 Ce2 N4 73.18(17) . 3_665
O5 Ce2 N4 146.03(19) . 3_665
O6 Ce2 N4 71.13(17) . 3_665
O4 Ce2 N4 60.84(17) 3_665 3_665
O8 Ce2 N4 123.09(17) . 3_665
O3 Ce2 N9 148.16(19) 3_665 .
O7 Ce2 N9 68.73(18) . .
O5 Ce2 N9 73.98(18) . .
O6 Ce2 N9 125.63(17) . .
O4 Ce2 N9 70.48(16) 3_665 .
O8 Ce2 N9 60.50(17) . .
N4 Ce2 N9 118.65(17) 3_665 .
O3 Ce2 N6 80.14(18) 3_665 .
O7 Ce2 N6 150.42(17) . .
O5 Ce2 N6 68.37(17) . .
O6 Ce2 N6 61.42(16) . .
O4 Ce2 N6 122.32(16) 3_665 .
O8 Ce2 N6 65.90(16) . .
N4 Ce2 N6 124.28(17) 3_665 .
N9 Ce2 N6 112.21(17) . .
C1 O1 Ce1 148.8(4) . .
C8 O2 Ce1 124.9(4) . .
C15 O3 Ce2 141.0(5) . 2_655
C22 O4 Ce2 125.2(5) . 2_655
C29 O5 Ce2 147.7(5) . .
C36 O6 Ce2 122.4(4) . .
C43 O7 Ce2 137.1(5) . .
C50 O8 Ce2 122.9(4) . .
C7 N1 N2 114.0(5) . .
C7 N1 Ce1 131.6(4) . .
N2 N1 Ce1 114.1(3) . .
C12 N3 C40 120.4(5) . .
C12 N3 C26 120.7(5) . .
C40 N3 C26 118.6(5) . .
C8 N2 N1 116.7(5) . .
C21 N4 N5 115.3(6) . .
C21 N4 Ce2 129.6(5) . 2_655
N5 N4 Ce2 115.0(4) . 2_655
C22 N5 N4 117.1(6) . .
C35 N6 N7 113.0(6) . .
C35 N6 Ce2 131.4(5) . .
N7 N6 Ce2 115.0(4) . .
C36 N7 N6 114.2(6) . .
C54 N8 C54 119.99(4) . 3_665
C54 N8 C54 119.99(4) . 2_655
C54 N8 C54 119.99(4) 3_665 2_655
C49 N9 N10 116.6(6) . .
C49 N9 Ce2 127.4(5) . .
N10 N9 Ce2 115.9(4) . .
C50 N10 N9 115.8(6) . .
O1 C1 C2 121.4(6) . .
O1 C1 C6 121.3(5) . .
C2 C1 C6 117.3(6) . .
C3 C2 C1 122.4(7) . .
C2 C3 C4 120.3(7) . .
C5 C4 C3 119.4(7) . .
C4 C5 C6 121.4(7) . .
C5 C6 C1 119.1(6) . .
C5 C6 C7 116.9(6) . .
C1 C6 C7 123.8(6) . .
N1 C7 C6 123.8(6) . .
O2 C8 N2 120.8(5) . .
O2 C8 C9 120.1(6) . .
N2 C8 C9 119.1(6) . .
C10 C9 C14 116.6(6) . .
C10 C9 C8 124.6(6) . .
C14 C9 C8 118.8(6) . .
C11 C10 C9 122.8(6) . .
C10 C11 C12 120.0(6) . .
C13 C12 N3 123.2(6) . .
C13 C12 C11 116.9(6) . .
N3 C12 C11 119.9(6) . .
C14 C13 C12 121.9(6) . .
C13 C14 C9 121.7(6) . .
O3 C15 C16 119.5(8) . .
O3 C15 C20 121.9(7) . .
C16 C15 C20 118.5(8) . .
C15 C16 C17 116.9(9) . .
C18 C17 C16 124.2(9) . .
C19 C18 C17 118.1(10) . .
C18 C19 C20 123.0(9) . .
C21 C20 C15 122.9(8) . .
C21 C20 C19 117.9(8) . .
C15 C20 C19 119.2(7) . .
N4 C21 C20 125.2(8) . .
O4 C22 N5 120.1(7) . .
O4 C22 C23 120.4(7) . .
N5 C22 C23 119.5(7) . .
C28 C23 C24 117.7(6) . .
C28 C23 C22 124.2(7) . .
C24 C23 C22 118.1(7) . .
C25 C24 C23 120.4(7) . .
C24 C25 C26 121.9(7) . .
C25 C26 C27 118.0(6) . .
C25 C26 N3 120.7(6) . .
C27 C26 N3 121.3(7) . .
C26 C27 C28 120.5(7) . .
C27 C28 C23 121.2(7) . .
O5 C29 C30 121.4(8) . .
O5 C29 C34 122.0(7) . .
C30 C29 C34 116.5(8) . .
C31 C30 C29 122.0(9) . .
C30 C31 C32 120.2(9) . .
C33 C32 C31 118.4(9) . .
C32 C33 C34 123.1(9) . .
C33 C34 C29 119.5(7) . .
C33 C34 C35 119.8(8) . .
C29 C34 C35 120.7(7) . .
N6 C35 C34 126.1(7) . .
O6 C36 N7 122.5(6) . .
O6 C36 C37 120.2(7) . .
N7 C36 C37 117.1(7) . .
C42 C37 C38 118.5(6) . .
C42 C37 C36 118.0(6) . .
C38 C37 C36 123.5(6) . .
C39 C38 C37 120.5(7) . .
C38 C39 C40 119.2(7) . .
C41 C40 C39 120.3(6) . .
C41 C40 N3 121.4(6) . .
C39 C40 N3 118.3(6) . .
C40 C41 C42 120.3(6) . .
C41 C42 C37 121.3(6) . .
C44' C43 O7 115(3) . .
C44' C43 C48 121(3) . .
O7 C43 C48 123.2(7) . .
C44' C43 C44 4(4) . .
O7 C43 C44 119.3(11) . .
C48 C43 C44 117.3(11) . .
C45 C44 C43 120.0(18) . .
C44 C45 C46 120.1(15) . .
C47 C46 C45 121.1(13) . .
C46 C47 C48 122.2(13) . .
C43 C44' C45' 122(5) . .
C46' C45' C44' 110(3) . .
C47' C46' C45' 124(3) . .
C46' C47' C48 116(3) . .
C43 C48 C49 123.9(7) . .
C43 C48 C47' 121.0(18) . .
C49 C48 C47' 108.1(18) . .
C43 C48 C47 117.1(9) . .
C49 C48 C47 119.0(9) . .
C47' C48 C47 31.9(15) . .
N9 C49 C48 124.2(7) . .
O8 C50 N10 121.7(7) . .
O8 C50 C51 120.8(7) . .
N10 C50 C51 117.5(6) . .
C52 C51 C56 119.4(7) . .
C52 C51 C50 122.9(7) . .
C56 C51 C50 117.7(6) . .
C51 C52 C53 119.4(7) . .
C54 C53 C52 120.1(7) . .
C55 C54 C53 119.8(7) . .
C55 C54 N8 121.6(7) . .
C53 C54 N8 118.6(7) . .
C54 C55 C56 121.8(7) . .
C55 C56 C51 119.5(7) . .
C68 N63 C67 119.8(10) . .
C68 N63 C69 121.5(10) . .
C67 N63 C69 117.8(10) . .
O63 C67 N63 133.3(17) . .
C61 N61 C63 121.8(11) . .
C61 N61 C62 121.4(11) . .
C63 N61 C62 116.4(10) . .
N61 C61 O61 116.4(16) . .
C64 N62 C66 102.2(19) . .
C64 N62 C65 101.9(19) . .
C66 N62 C65 101.1(18) . .
O62 C64 N62 133(8) . .
C85 O85 C85 66(10) 4 .
C85 O85 O85 51(6) 4 4
C85 O85 O85 38(6) . 4
O85 C85 C85 67(10) 4 4
O85 C85 O85 90(10) 4 .
C85 C85 O85 47(6) 4 .
O4W O4W O4W 60.000(2) 3_675 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.213(4) .
Ce1 O1 2.213(4) 2_655
Ce1 O1 2.213(4) 3_665
Ce1 O2 2.485(4) 3_665
Ce1 O2 2.485(4) .
Ce1 O2 2.485(4) 2_655
Ce1 N1 2.686(5) .
Ce1 N1 2.686(5) 3_665
Ce1 N1 2.686(5) 2_655
Ce2 O3 2.190(5) 3_665
Ce2 O7 2.205(5) .
Ce2 O5 2.211(5) .
Ce2 O6 2.452(5) .
Ce2 O4 2.511(5) 3_665
Ce2 O8 2.514(5) .
Ce2 N4 2.643(6) 3_665
Ce2 N9 2.644(6) .
Ce2 N6 2.661(6) .
O1 C1 1.314(7) .
O2 C8 1.255(7) .
O3 C15 1.324(9) .
O3 Ce2 2.190(5) 2_655
O4 C22 1.226(8) .
O4 Ce2 2.511(5) 2_655
O5 C29 1.298(9) .
O6 C36 1.262(8) .
O7 C43 1.312(8) .
O8 C50 1.245(8) .
N1 C7 1.292(7) .
N1 N2 1.410(6) .
N3 C12 1.402(7) .
N3 C40 1.444(8) .
N3 C26 1.461(8) .
N2 C8 1.339(8) .
N4 C21 1.304(8) .
N4 N5 1.414(7) .
N4 Ce2 2.643(6) 2_655
N5 C22 1.344(8) .
N6 C35 1.276(9) .
N6 N7 1.386(7) .
N7 C36 1.361(9) .
N8 C54 1.438(7) .
N8 C54 1.438(7) 3_665
N8 C54 1.438(7) 2_655
N9 C49 1.287(8) .
N9 N10 1.396(7) .
N10 C50 1.330(8) .
C1 C2 1.395(8) .
C1 C6 1.428(8) .
C2 C3 1.374(9) .
C3 C4 1.391(10) .
C4 C5 1.366(9) .
C5 C6 1.415(9) .
C6 C7 1.466(8) .
C8 C9 1.476(8) .
C9 C10 1.395(8) .
C9 C14 1.403(9) .
C10 C11 1.357(8) .
C11 C12 1.437(9) .
C12 C13 1.386(9) .
C13 C14 1.365(9) .
C15 C16 1.435(10) .
C15 C20 1.441(11) .
C16 C17 1.472(14) .
C17 C18 1.362(14) .
C18 C19 1.358(12) .
C19 C20 1.446(11) .
C20 C21 1.415(10) .
C22 C23 1.467(9) .
C23 C28 1.394(10) .
C23 C24 1.394(10) .
C24 C25 1.380(9) .
C25 C26 1.383(9) .
C26 C27 1.384(10) .
C27 C28 1.390(9) .
C29 C30 1.405(10) .
C29 C34 1.460(11) .
C30 C31 1.384(12) .
C31 C32 1.423(13) .
C32 C33 1.360(11) .
C33 C34 1.380(10) .
C34 C35 1.477(10) .
C36 C37 1.505(9) .
C37 C42 1.403(9) .
C37 C38 1.406(9) .
C38 C39 1.390(9) .
C39 C40 1.429(9) .
C40 C41 1.361(9) .
C41 C42 1.386(9) .
C43 C44' 1.20(6) .
C43 C48 1.383(10) .
C43 C44 1.53(2) .
C44 C45 1.36(3) .
C45 C46 1.380(19) .
C46 C47 1.371(19) .
C47 C48 1.469(15) .
C44' C45' 1.63(6) .
C45' C46' 1.40(4) .
C46' C47' 1.40(5) .
C47' C48 1.44(4) .
C48 C49 1.425(10) .
C50 C51 1.522(9) .
C51 C52 1.390(9) .
C51 C56 1.417(10) .
C52 C53 1.418(10) .
C53 C54 1.398(10) .
C54 C55 1.355(10) .
C55 C56 1.389(10) .
O63 C67 1.250(19) .
N63 C68 1.329(12) .
N63 C67 1.336(12) .
N63 C69 1.338(12) .
O61 C61 1.49(2) .
N61 C61 1.329(12) .
N61 C63 1.337(12) .
N61 C62 1.339(12) .
O62 C64 0.92(7) .
N62 C64 1.49(2) .
N62 C66 1.49(2) .
N62 C65 1.49(2) .
C81 O81 1.341(10) .
O81' C81' 1.349(10) .
C83 O83 1.321(10) .
O85 C85 1.07(13) 4
O85 C85 1.352(10) .
O85 O85 1.73(14) 4
C85 O85 1.07(13) 4
C85 C85 1.3(2) 4
O85' C85' 1.351(10) .
O84 C84 1.354(10) .
O86 C86 1.351(10) .
C82 O82 1.348(10) .
O4W O4W 1.03(7) 3_675
O4W O4W 1.03(7) 2_765
