#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:37:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549914.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_1549914
loop_
_publ_author_name
'Arnold, Polly L.'
'Kerr, Ryan W. F.'
'Weetman, Catherine'
'Docherty, Scott R.'
'Rieb, Julia'
'Cruickshank, Faye L.'
'Wang, Kai'
'Jandl, Christian'
'McMullon, Max W.'
'Pöthig, Alexander'
'Kühn, Fritz E'
'Smith, Andrew D.'
_publ_section_title
;
 Selective and catalytic carbon dioxide and heteroallene activation
 mediated by cerium N-heterocyclic carbene complexes.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              8035
_journal_page_last               8045
_journal_paper_doi               10.1039/c8sc03312a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C78 H99 Ce N6 O3, C6 H6'
_chemical_formula_sum            'C84 H105 Ce N6 O3'
_chemical_formula_weight         1386.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6458(2)
_cell_length_b                   24.6116(4)
_cell_length_c                   24.4523(4)
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    120.01(13)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      3.3840
_cell_volume                     7593.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  23.00   1.00   30.00    --  -16.47  77.00  90.00   26
  2  ω    -45.00  -7.00   1.00   30.00    --  -16.47  77.00  90.00   38
  3  ω     46.00  86.00   1.00   30.00    --   18.03  57.00  30.00   40
  4  ω     -5.00  80.00   1.00   30.00    --   18.03  37.00 -30.00   85
  5  ω     34.00  70.00   1.00   30.00    --   18.03 179.00  30.00   36
  6  ω     -1.00  66.00   1.00   30.00    --   18.03  77.00   0.00   67
  7  ω    -10.00  86.00   1.00   30.00    --   18.03  77.00 150.00   96
  8  ω     43.00  89.00   1.00   30.00    --   18.03  37.00-120.00   46
  9  ω     34.00  64.00   1.00   30.00    --   18.03 179.00-180.00   30
 10  ω     31.00  59.00   1.00   30.00    --   18.03 -99.00 -90.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035006000
_diffrn_orient_matrix_UB_12      -0.0287481000
_diffrn_orient_matrix_UB_13      -0.0005481000
_diffrn_orient_matrix_UB_21      0.0009091000
_diffrn_orient_matrix_UB_22      -0.0006340000
_diffrn_orient_matrix_UB_23      0.0290316000
_diffrn_orient_matrix_UB_31      -0.0561058000
_diffrn_orient_matrix_UB_32      -0.0018002000
_diffrn_orient_matrix_UB_33      -0.0014990000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            80664
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.338
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       needle
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         18512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13869
_reflns_number_total             18512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03312a2.cif
_cod_data_source_block           p17079
_cod_depositor_comments
'Adding full bibliography for 1549909--1549914.cif.'
_cod_database_code               1549914
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C50 H100 N6 O3 Ce1'
_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.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C383) = Uanis(C382)
3. Others
 Sof(C386)=Sof(H38J)=Sof(H38K)=Sof(H38L)=Sof(C382)=Sof(H38M)=Sof(H38N)=
 Sof(H38O)=Sof(C384)=Sof(H38P)=Sof(H38Q)=Sof(H38R)=1-FVAR(1)
 Sof(C381)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C383)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C385)=Sof(H38G)=Sof(H38H)=Sof(H38I)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C29(H29), C19(H19), C37(H37), C54(H54), C32(H32),
 C17(H17), C27(H27), C74(H74), C39(H39), C72(H72), C64(H64), C33(H33), C62(H62),
  C52(H52), C1S(H1S), C3S(H3S), C2S(H2S), C4S(H4S), C12(H12), C13(H13),
 C6S(H6S), C5S(H5S)
4.b Idealised Me refined as rotating group:
 C750(H75A,H75B,H75C), C362(H36A,H36B,H36C), C361(H36D,H36E,H36F), C263(H26A,
 H26B,H26C), C262(H26D,H26E,H26F), C161(H16A,H16B,H16C), C162(H16D,H16E,H16F),
 C650(H65A,H65B,H65C), C610(H61A,H61B,H61C), C163(H16G,H16H,H16I), C261(H26G,
 H26H,H26I), C363(H36G,H36H,H36I), C710(H71A,H71B,H71C), C510(H51A,H51B,H51C),
 C550(H55A,H55B,H55C), C283(H28A,H28B,H28C), C183(H18A,H18B,H18C), C530(H53A,
 H53B,H53C), C730(H73A,H73B,H73C), C630(H63A,H63B,H63C), C281(H28D,H28E,H28F),
 C181(H18D,H18E,H18F), C381(H38A,H38B,H38C), C383(H38D,H38E,H38F), C182(H18G,
 H18H,H18I), C282(H28G,H28H,H28I), C385(H38G,H38H,H38I), C386(H38J,H38K,H38L),
 C382(H38M,H38N,H38O), C384(H38P,H38Q,H38R)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.112
_oxdiff_exptl_absorpt_empirical_full_min 0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce01 Ce 0.76543(2) 0.79267(2) 0.44062(2) 0.01512(6) Uani 1 1 d . . . .
O21 O 0.82358(16) 0.84452(9) 0.37225(8) 0.0193(4) Uani 1 1 d . . . .
O11 O 0.89482(17) 0.81943(9) 0.50245(8) 0.0220(5) Uani 1 1 d . . . .
O31 O 0.84782(17) 0.71679(8) 0.41273(9) 0.0198(5) Uani 1 1 d . . . .
N3 N 0.6749(2) 0.92855(10) 0.38756(10) 0.0180(5) Uani 1 1 d . . . .
N5 N 0.6587(2) 0.66698(11) 0.36841(10) 0.0211(6) Uani 1 1 d . . . .
N4 N 0.6220(2) 0.92755(10) 0.46873(10) 0.0180(5) Uani 1 1 d . . . .
N1 N 0.7822(3) 0.78878(11) 0.59393(11) 0.0278(7) Uani 1 1 d . . . .
C21 C 0.6632(2) 0.89403(12) 0.43071(12) 0.0173(6) Uani 1 1 d . . . .
N6 N 0.5382(2) 0.72668(12) 0.34965(11) 0.0232(6) Uani 1 1 d . . . .
C11 C 0.7264(3) 0.76680(13) 0.54919(12) 0.0209(7) Uani 1 1 d . . . .
C25 C 0.7974(2) 0.87792(12) 0.33107(11) 0.0174(6) Uani 1 1 d . . . .
N2 N 0.6741(3) 0.72479(13) 0.57183(11) 0.0328(7) Uani 1 1 d . . . .
C31 C 0.6305(3) 0.71893(13) 0.38166(12) 0.0204(6) Uani 1 1 d . . . .
C24 C 0.7171(2) 0.91682(13) 0.33536(12) 0.0180(6) Uani 1 1 d . . . .
C15 C 0.9183(2) 0.84340(12) 0.55034(12) 0.0195(6) Uani 1 1 d . . . .
C26 C 0.8461(2) 0.87490(12) 0.28037(12) 0.0190(6) Uani 1 1 d . . . .
C36 C 0.9408(2) 0.63177(13) 0.41159(12) 0.0201(6) Uani 1 1 d . . . .
C35 C 0.8470(2) 0.66411(13) 0.40387(12) 0.0197(6) Uani 1 1 d . . . .
C60 C 0.5946(2) 0.91255(12) 0.52304(12) 0.0198(6) Uani 1 1 d . . . .
C14 C 0.8594(3) 0.83218(13) 0.59575(12) 0.0228(7) Uani 1 1 d . . . .
C23 C 0.6089(3) 0.98011(13) 0.45011(13) 0.0225(7) Uani 1 1 d . . . .
H23 H 0.582287 1.009262 0.469122 0.027 Uiso 1 1 calc R . . .
C22 C 0.6422(3) 0.98094(13) 0.39912(13) 0.0236(7) Uani 1 1 d . . . .
H22 H 0.643097 1.010874 0.375949 0.028 Uiso 1 1 calc R . . .
C16 C 1.0033(2) 0.88076(13) 0.55821(13) 0.0223(7) Uani 1 1 d . . . .
C29 C 0.6778(2) 0.94698(13) 0.29019(12) 0.0207(6) Uani 1 1 d . . . .
H29 H 0.622098 0.971001 0.294171 0.025 Uiso 1 1 calc R . . .
C70 C 0.4814(2) 0.77665(14) 0.34258(13) 0.0217(7) Uani 1 1 d . . . .
C19 C 0.8767(3) 0.85992(14) 0.64510(13) 0.0263(7) Uani 1 1 d . . . .
H19 H 0.833603 0.852688 0.673606 0.032 Uiso 1 1 calc R . . .
C75 C 0.5142(2) 0.81390(14) 0.30412(13) 0.0239(7) Uani 1 1 d . . . .
C34 C 0.7528(2) 0.63695(13) 0.38643(12) 0.0208(6) Uani 1 1 d . . . .
C750 C 0.6057(3) 0.80155(15) 0.27026(15) 0.0318(8) Uani 1 1 d . . . .
H75A H 0.665849 0.790983 0.293864 0.048 Uiso 1 1 calc GR . . .
H75B H 0.623018 0.833293 0.249873 0.048 Uiso 1 1 calc GR . . .
H75C H 0.586787 0.772452 0.245350 0.048 Uiso 1 1 calc GR . . .
C260 C 0.9399(3) 0.83586(14) 0.27396(13) 0.0232(7) Uani 1 1 d . . . .
C360 C 1.0484(3) 0.65921(13) 0.42448(14) 0.0255(7) Uani 1 1 d . . . .
C65 C 0.6595(3) 0.93021(13) 0.56814(13) 0.0253(7) Uani 1 1 d . . . .
C37 C 0.9322(3) 0.57564(13) 0.40744(13) 0.0239(7) Uani 1 1 d . . . .
H37 H 0.993606 0.555046 0.413022 0.029 Uiso 1 1 calc R . . .
C362 C 1.0526(3) 0.68535(15) 0.48181(15) 0.0329(8) Uani 1 1 d . . . .
H36A H 0.999427 0.713150 0.482561 0.049 Uiso 1 1 calc GR . . .
H36B H 1.121263 0.701093 0.489949 0.049 Uiso 1 1 calc GR . . .
H36C H 1.039601 0.658102 0.508649 0.049 Uiso 1 1 calc GR . . .
C54 C 0.6064(3) 0.59832(14) 0.49674(13) 0.0301(8) Uani 1 1 d . . . .
H54 H 0.640570 0.568052 0.483482 0.036 Uiso 1 1 calc R . . .
C32 C 0.5858(3) 0.64452(15) 0.32958(15) 0.0318(8) Uani 1 1 d . . . .
H32 H 0.588822 0.609941 0.314421 0.038 Uiso 1 1 calc R . . .
C55 C 0.6664(3) 0.63898(14) 0.52338(13) 0.0271(7) Uani 1 1 d . . . .
C160 C 1.0764(3) 0.89170(14) 0.51170(14) 0.0259(7) Uani 1 1 d . . . .
C17 C 1.0193(3) 0.90701(13) 0.60856(14) 0.0263(7) Uani 1 1 d . . . .
H17 H 1.074645 0.931840 0.613099 0.032 Uiso 1 1 calc R . . .
C361 C 1.0680(3) 0.70238(14) 0.38076(16) 0.0314(8) Uani 1 1 d . . . .
H36D H 1.065839 0.685543 0.345289 0.047 Uiso 1 1 calc GR . . .
H36E H 1.136238 0.718701 0.388649 0.047 Uiso 1 1 calc GR . . .
H36F H 1.014084 0.729829 0.381067 0.047 Uiso 1 1 calc GR . . .
C263 C 0.9030(3) 0.77718(14) 0.27804(13) 0.0270(7) Uani 1 1 d . . . .
H26A H 0.881539 0.770344 0.314341 0.041 Uiso 1 1 calc GR . . .
H26B H 0.960020 0.753174 0.270431 0.041 Uiso 1 1 calc GR . . .
H26C H 0.844133 0.771029 0.251926 0.041 Uiso 1 1 calc GR . . .
C262 C 1.0290(3) 0.84743(15) 0.31844(14) 0.0282(7) Uani 1 1 d . . . .
H26D H 1.051990 0.884428 0.315475 0.042 Uiso 1 1 calc GR . . .
H26E H 1.087527 0.823470 0.313594 0.042 Uiso 1 1 calc GR . . .
H26F H 1.002977 0.841622 0.353973 0.042 Uiso 1 1 calc GR . . .
C27 C 0.8059(3) 0.90620(13) 0.23663(12) 0.0223(7) Uani 1 1 d . . . .
H27 H 0.837762 0.903293 0.203546 0.027 Uiso 1 1 calc R . . .
C74 C 0.4556(3) 0.86142(14) 0.29646(14) 0.0275(7) Uani 1 1 d . . . .
H74 H 0.477816 0.887385 0.272074 0.033 Uiso 1 1 calc R . . .
C18 C 0.9565(3) 0.89794(14) 0.65263(13) 0.0281(8) Uani 1 1 d . . . .
C61 C 0.4996(3) 0.88552(13) 0.52887(13) 0.0233(7) Uani 1 1 d . . . .
C39 C 0.7472(3) 0.58041(13) 0.38417(12) 0.0229(7) Uani 1 1 d . . . .
H39 H 0.682440 0.563787 0.374980 0.027 Uiso 1 1 calc R . . .
C161 C 1.1228(3) 0.83810(15) 0.49070(15) 0.0320(8) Uani 1 1 d . . . .
H16A H 1.161126 0.819750 0.520469 0.048 Uiso 1 1 calc GR . . .
H16B H 1.169955 0.845990 0.462531 0.048 Uiso 1 1 calc GR . . .
H16C H 1.066269 0.815274 0.476059 0.048 Uiso 1 1 calc GR . . .
C72 C 0.3330(3) 0.83209(15) 0.36007(14) 0.0297(8) Uani 1 1 d . . . .
H72 H 0.271021 0.837717 0.377717 0.036 Uiso 1 1 calc R . . .
C28 C 0.7200(3) 0.94201(13) 0.23936(12) 0.0217(7) Uani 1 1 d . . . .
C162 C 1.0142(3) 0.92136(14) 0.46375(14) 0.0307(8) Uani 1 1 d . . . .
H16D H 0.957265 0.898624 0.449358 0.046 Uiso 1 1 calc GR . . .
H16E H 1.060968 0.929074 0.435382 0.046 Uiso 1 1 calc GR . . .
H16F H 0.985808 0.954751 0.476829 0.046 Uiso 1 1 calc GR . . .
C53 C 0.4965(3) 0.60183(14) 0.48946(13) 0.0289(8) Uani 1 1 d . . . .
C71 C 0.3896(3) 0.78501(14) 0.37072(13) 0.0252(7) Uani 1 1 d . . . .
C64 C 0.6259(3) 0.91794(15) 0.61998(14) 0.0355(9) Uani 1 1 d . . . .
H64 H 0.667861 0.928742 0.650724 0.043 Uiso 1 1 calc R . . .
C50 C 0.6127(3) 0.68370(14) 0.54194(13) 0.0285(8) Uani 1 1 d . . . .
C33 C 0.5112(3) 0.68167(15) 0.31819(15) 0.0338(8) Uani 1 1 d . . . .
H33 H 0.452184 0.677988 0.293709 0.041 Uiso 1 1 calc R . . .
C650 C 0.7589(3) 0.96210(15) 0.56146(15) 0.0321(8) Uani 1 1 d . . . .
H65A H 0.790531 0.950496 0.528801 0.048 Uiso 1 1 calc GR . . .
H65B H 0.807741 0.956139 0.592630 0.048 Uiso 1 1 calc GR . . .
H65C H 0.742041 1.000074 0.558670 0.048 Uiso 1 1 calc GR . . .
C51 C 0.5029(3) 0.68793(15) 0.53706(14) 0.0314(8) Uani 1 1 d . . . .
C62 C 0.4704(3) 0.87479(14) 0.58156(15) 0.0329(8) Uani 1 1 d . . . .
H62 H 0.407133 0.856592 0.586163 0.040 Uiso 1 1 calc R . . .
C52 C 0.4466(3) 0.64633(14) 0.51058(14) 0.0305(8) Uani 1 1 d . . . .
H52 H 0.373013 0.648370 0.506904 0.037 Uiso 1 1 calc R . . .
C73 C 0.3650(3) 0.87138(15) 0.32404(15) 0.0298(8) Uani 1 1 d . . . .
C610 C 0.4312(3) 0.86856(16) 0.47932(16) 0.0368(9) Uani 1 1 d . . . .
H61A H 0.415303 0.899674 0.456556 0.055 Uiso 1 1 calc GR . . .
H61B H 0.366416 0.853164 0.490692 0.055 Uiso 1 1 calc GR . . .
H61C H 0.467993 0.841993 0.459012 0.055 Uiso 1 1 calc GR . . .
C163 C 1.1708(3) 0.92719(15) 0.53104(16) 0.0350(8) Uani 1 1 d . . . .
H16G H 1.145985 0.962590 0.540592 0.053 Uiso 1 1 calc GR . . .
H16H H 1.218222 0.930441 0.502157 0.053 Uiso 1 1 calc GR . . .
H16I H 1.207349 0.910827 0.562522 0.053 Uiso 1 1 calc GR . . .
C1S C 0.1455(3) 0.74044(16) 0.62072(16) 0.0379(9) Uani 1 1 d . . . .
H1S H 0.099510 0.743605 0.589593 0.045 Uiso 1 1 calc R . . .
C261 C 0.9883(3) 0.84347(17) 0.21832(15) 0.0379(9) Uani 1 1 d . . . .
H26G H 0.937109 0.833453 0.189324 0.057 Uiso 1 1 calc GR . . .
H26H H 1.049929 0.820878 0.216871 0.057 Uiso 1 1 calc GR . . .
H26I H 1.008015 0.880825 0.214073 0.057 Uiso 1 1 calc GR . . .
C280 C 0.6721(3) 0.97200(14) 0.18868(13) 0.0271(7) Uani 1 1 d . . . .
C363 C 1.1408(3) 0.61845(15) 0.42384(17) 0.0375(9) Uani 1 1 d . . . .
H36G H 1.135683 0.592731 0.453065 0.056 Uiso 1 1 calc GR . . .
H36H H 1.206855 0.637612 0.428656 0.056 Uiso 1 1 calc GR . . .
H36I H 1.137354 0.599602 0.389390 0.056 Uiso 1 1 calc GR . . .
C38 C 0.8367(3) 0.54836(13) 0.39539(12) 0.0240(7) Uani 1 1 d . . . .
C710 C 0.3569(3) 0.74367(17) 0.41130(15) 0.0357(9) Uani 1 1 d . . . .
H71A H 0.334220 0.711116 0.392328 0.054 Uiso 1 1 calc GR . . .
H71B H 0.299575 0.757865 0.430848 0.054 Uiso 1 1 calc GR . . .
H71C H 0.415875 0.735537 0.436728 0.054 Uiso 1 1 calc GR . . .
C380 C 0.8288(3) 0.48602(14) 0.39357(15) 0.0325(8) Uani 1 1 d . . . .
C180 C 0.9785(3) 0.92890(16) 0.70695(15) 0.0398(10) Uani 1 1 d . . . .
C510 C 0.4471(4) 0.73628(16) 0.56016(19) 0.0466(11) Uani 1 1 d . . . .
H51A H 0.450037 0.733702 0.599401 0.070 Uiso 1 1 calc GR . . .
H51B H 0.374449 0.736704 0.546019 0.070 Uiso 1 1 calc GR . . .
H51C H 0.481382 0.769134 0.549713 0.070 Uiso 1 1 calc GR . . .
C550 C 0.7846(3) 0.63354(17) 0.53225(16) 0.0377(9) Uani 1 1 d . . . .
H55A H 0.803506 0.628750 0.570614 0.057 Uiso 1 1 calc GR . . .
H55B H 0.817901 0.665760 0.519459 0.057 Uiso 1 1 calc GR . . .
H55C H 0.807874 0.602630 0.512334 0.057 Uiso 1 1 calc GR . . .
C63 C 0.5331(3) 0.89052(16) 0.62741(15) 0.0371(9) Uani 1 1 d . . . .
C3S C 0.2790(3) 0.69087(17) 0.67408(19) 0.0433(10) Uani 1 1 d . . . .
H3S H 0.323157 0.660728 0.678335 0.052 Uiso 1 1 calc R . . .
C2S C 0.2113(3) 0.69645(17) 0.62728(17) 0.0413(10) Uani 1 1 d . . . .
H2S H 0.210663 0.669974 0.600123 0.050 Uiso 1 1 calc R . . .
C283 C 0.7561(3) 0.98488(18) 0.14915(16) 0.0463(11) Uani 1 1 d . . . .
H28A H 0.814530 1.003068 0.168419 0.070 Uiso 1 1 calc GR . . .
H28B H 0.726448 1.007981 0.120457 0.070 Uiso 1 1 calc GR . . .
H28C H 0.780586 0.951749 0.133559 0.070 Uiso 1 1 calc GR . . .
C4S C 0.2803(3) 0.72985(18) 0.71365(19) 0.0470(11) Uani 1 1 d . . . .
H4S H 0.325287 0.726201 0.745095 0.056 Uiso 1 1 calc R . . .
C183 C 0.9704(4) 0.98976(18) 0.69739(18) 0.0588(13) Uani 1 1 d . . . .
H18A H 1.016631 1.000131 0.669602 0.088 Uiso 1 1 calc GR . . .
H18B H 0.990692 1.008583 0.730832 0.088 Uiso 1 1 calc GR . . .
H18C H 0.898685 0.999043 0.685679 0.088 Uiso 1 1 calc GR . . .
C12 C 0.7640(4) 0.76050(17) 0.64148(15) 0.0523(13) Uani 1 1 d . . . .
H12 H 0.792657 0.768344 0.676601 0.063 Uiso 1 1 calc R . . .
C13 C 0.6985(5) 0.72051(18) 0.62759(15) 0.0589(15) Uani 1 1 d . . . .
H13 H 0.673411 0.694315 0.650890 0.071 Uiso 1 1 calc R . . .
C530 C 0.4336(3) 0.55934(17) 0.45788(16) 0.0430(10) Uani 1 1 d . . . .
H53A H 0.412043 0.573055 0.422111 0.065 Uiso 1 1 calc GR . . .
H53B H 0.371992 0.550248 0.476918 0.065 Uiso 1 1 calc GR . . .
H53C H 0.476386 0.527473 0.454366 0.065 Uiso 1 1 calc GR . . .
C730 C 0.3037(3) 0.92355(17) 0.3151(2) 0.0492(11) Uani 1 1 d . . . .
H73A H 0.352229 0.953549 0.314890 0.074 Uiso 1 1 calc GR . . .
H73B H 0.257056 0.928379 0.344133 0.074 Uiso 1 1 calc GR . . .
H73C H 0.262901 0.921949 0.280620 0.074 Uiso 1 1 calc GR . . .
C6S C 0.1481(4) 0.78017(18) 0.6608(2) 0.0559(13) Uani 1 1 d . . . .
H6S H 0.104665 0.810583 0.656583 0.067 Uiso 1 1 calc R . . .
C5S C 0.2158(4) 0.7743(2) 0.7074(2) 0.0601(14) Uani 1 1 d . . . .
H5S H 0.217415 0.800762 0.734589 0.072 Uiso 1 1 calc R . . .
C630 C 0.5000(4) 0.8773(2) 0.68423(17) 0.0607(14) Uani 1 1 d . . . .
H63A H 0.543964 0.848626 0.699762 0.091 Uiso 1 1 calc GR . . .
H63B H 0.427313 0.865749 0.681986 0.091 Uiso 1 1 calc GR . . .
H63C H 0.507739 0.908970 0.707000 0.091 Uiso 1 1 calc GR . . .
C281 C 0.5909(4) 0.9359(2) 0.15824(19) 0.0652(16) Uani 1 1 d . . . .
H28D H 0.623800 0.902459 0.148474 0.098 Uiso 1 1 calc GR . . .
H28E H 0.563142 0.954077 0.125629 0.098 Uiso 1 1 calc GR . . .
H28F H 0.534161 0.928345 0.181344 0.098 Uiso 1 1 calc GR . . .
C181 C 0.9002(5) 0.9126(2) 0.74942(17) 0.0748(18) Uani 1 1 d . . . .
H18D H 0.829924 0.923630 0.736816 0.112 Uiso 1 1 calc GR . . .
H18E H 0.919745 0.930050 0.783715 0.112 Uiso 1 1 calc GR . . .
H18F H 0.901870 0.873889 0.754295 0.112 Uiso 1 1 calc GR . . .
C381 C 0.7870(5) 0.4679(2) 0.3354(2) 0.0423(15) Uani 0.743(5) 1 d . P A 1
H38A H 0.834162 0.480569 0.309019 0.063 Uiso 0.743(5) 1 calc GR P A 1
H38B H 0.717647 0.482850 0.327162 0.063 Uiso 0.743(5) 1 calc GR P A 1
H38C H 0.783168 0.428927 0.334032 0.063 Uiso 0.743(5) 1 calc GR P A 1
C383 C 0.7572(5) 0.4656(2) 0.4346(2) 0.0409(13) Uani 0.743(5) 1 d . P A 1
H38D H 0.754029 0.426704 0.432908 0.061 Uiso 0.743(5) 1 calc GR P A 1
H38E H 0.687469 0.480362 0.426914 0.061 Uiso 0.743(5) 1 calc GR P A 1
H38F H 0.783654 0.476676 0.470621 0.061 Uiso 0.743(5) 1 calc GR P A 1
C182 C 1.0896(5) 0.9136(3) 0.7311(2) 0.108(3) Uani 1 1 d . . . .
H18G H 1.095579 0.874739 0.733421 0.163 Uiso 1 1 calc GR . . .
H18H H 1.101064 0.929002 0.767066 0.163 Uiso 1 1 calc GR . . .
H18I H 1.141809 0.927382 0.707918 0.163 Uiso 1 1 calc GR . . .
C282 C 0.6216(5) 1.0251(2) 0.20450(18) 0.089(2) Uani 1 1 d . . . .
H28G H 0.562750 1.017690 0.226210 0.134 Uiso 1 1 calc GR . . .
H28H H 0.597208 1.044402 0.171972 0.134 Uiso 1 1 calc GR . . .
H28I H 0.672923 1.046767 0.225342 0.134 Uiso 1 1 calc GR . . .
C385 C 0.9403(4) 0.4576(2) 0.4043(3) 0.0471(16) Uani 0.743(5) 1 d . P A 1
H38G H 0.931022 0.418944 0.404946 0.071 Uiso 0.743(5) 1 calc GR P A 1
H38H H 0.972498 0.469565 0.438866 0.071 Uiso 0.743(5) 1 calc GR P A 1
H38I H 0.985002 0.467191 0.375554 0.071 Uiso 0.743(5) 1 calc GR P A 1
C386 C 0.8886(16) 0.4631(6) 0.3570(8) 0.049(6) Uani 0.257(5) 1 d . P A 2
H38J H 0.900048 0.425546 0.366243 0.074 Uiso 0.257(5) 1 calc GR P A 2
H38K H 0.955508 0.481522 0.357328 0.074 Uiso 0.257(5) 1 calc GR P A 2
H38L H 0.853165 0.465701 0.321145 0.074 Uiso 0.257(5) 1 calc GR P A 2
C382 C 0.7071(13) 0.4690(6) 0.3847(7) 0.0409(13) Uani 0.257(5) 1 d . P A 2
H38M H 0.682296 0.476074 0.347449 0.061 Uiso 0.257(5) 1 calc GR P A 2
H38N H 0.666066 0.489713 0.408955 0.061 Uiso 0.257(5) 1 calc GR P A 2
H38O H 0.699875 0.430993 0.392427 0.061 Uiso 0.257(5) 1 calc GR P A 2
C384 C 0.8525(13) 0.4672(5) 0.4547(6) 0.033(4) Uani 0.257(5) 1 d . P A 2
H38P H 0.843529 0.428532 0.457071 0.050 Uiso 0.257(5) 1 calc GR P A 2
H38Q H 0.804424 0.484921 0.477680 0.050 Uiso 0.257(5) 1 calc GR P A 2
H38R H 0.924035 0.476577 0.466610 0.050 Uiso 0.257(5) 1 calc GR P A 2
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'
Ce Ce -0.2486 2.6331 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 -33 0.0656
-1 -9 33 0.0656
-18 -2 1 0.2672
18 2 -1 0.2672
0 32 12 0.0543
0 -32 -12 0.0543
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O21 Ce01 O31 93.67(8)
O21 Ce01 C21 66.82(8)
O21 Ce01 C11 155.89(9)
O21 Ce01 C31 101.55(8)
O11 Ce01 O21 94.23(8)
O11 Ce01 O31 96.60(8)
O11 Ce01 C21 96.19(8)
O11 Ce01 C11 66.22(8)
O11 Ce01 C31 156.85(9)
O31 Ce01 C21 157.38(8)
O31 Ce01 C11 102.19(9)
O31 Ce01 C31 65.83(9)
C21 Ce01 C31 105.52(9)
C11 Ce01 C21 100.03(9)
C11 Ce01 C31 101.48(9)
C25 O21 Ce01 146.49(18)
C15 O11 Ce01 146.38(19)
C35 O31 Ce01 149.79(19)
C21 N3 C24 128.4(3)
C21 N3 C22 111.7(2)
C22 N3 C24 119.9(2)
C31 N5 C34 128.8(3)
C31 N5 C32 111.1(3)
C32 N5 C34 119.9(3)
C21 N4 C60 126.5(3)
C21 N4 C23 112.5(2)
C23 N4 C60 120.9(2)
C11 N1 C14 128.8(3)
C11 N1 C12 111.4(3)
C12 N1 C14 119.6(3)
N3 C21 Ce01 122.93(19)
N3 C21 N4 102.4(3)
N4 C21 Ce01 131.9(2)
C31 N6 C70 126.1(3)
C31 N6 C33 112.1(3)
C33 N6 C70 121.4(3)
N1 C11 Ce01 123.4(2)
N2 C11 Ce01 132.6(2)
N2 C11 N1 102.3(3)
O21 C25 C24 120.8(3)
O21 C25 C26 121.9(3)
C24 C25 C26 117.2(3)
C11 N2 C50 125.7(3)
C11 N2 C13 112.1(3)
C13 N2 C50 121.5(3)
N5 C31 Ce01 124.2(2)
N5 C31 N6 102.6(3)
N6 C31 Ce01 131.6(2)
C25 C24 N3 120.9(3)
C29 C24 N3 117.4(3)
C29 C24 C25 121.7(3)
O11 C15 C14 120.7(3)
O11 C15 C16 122.1(3)
C14 C15 C16 117.2(3)
C25 C26 C260 120.1(3)
C27 C26 C25 119.0(3)
C27 C26 C260 120.8(3)
C35 C36 C360 119.9(3)
C37 C36 C35 119.0(3)
C37 C36 C360 121.1(3)
O31 C35 C36 122.0(3)
O31 C35 C34 121.0(3)
C34 C35 C36 116.9(3)
C65 C60 N4 118.8(3)
C61 C60 N4 118.6(3)
C61 C60 C65 122.3(3)
C15 C14 N1 120.9(3)
C19 C14 N1 117.1(3)
C19 C14 C15 121.9(3)
N4 C23 H23 126.8
C22 C23 N4 106.5(3)
C22 C23 H23 126.8
N3 C22 H22 126.5
C23 C22 N3 106.9(3)
C23 C22 H22 126.5
C15 C16 C160 120.1(3)
C17 C16 C15 119.0(3)
C17 C16 C160 120.9(3)
C24 C29 H29 119.2
C28 C29 C24 121.6(3)
C28 C29 H29 119.2
C75 C70 N6 118.5(3)
C75 C70 C71 121.7(3)
C71 C70 N6 119.5(3)
C14 C19 H19 119.3
C18 C19 C14 121.3(3)
C18 C19 H19 119.3
C70 C75 C750 120.9(3)
C74 C75 C70 117.7(3)
C74 C75 C750 121.4(3)
C35 C34 N5 120.9(3)
C39 C34 N5 117.4(3)
C39 C34 C35 121.7(3)
C75 C750 H75A 109.5
C75 C750 H75B 109.5
C75 C750 H75C 109.5
H75A C750 H75B 109.5
H75A C750 H75C 109.5
H75B C750 H75C 109.5
C263 C260 C26 110.1(3)
C263 C260 C262 110.0(3)
C263 C260 C261 108.3(3)
C262 C260 C26 110.2(3)
C261 C260 C26 111.6(3)
C261 C260 C262 106.7(3)
C36 C360 C362 110.3(3)
C36 C360 C361 110.1(3)
C36 C360 C363 112.0(3)
C362 C360 C363 107.5(3)
C361 C360 C362 110.3(3)
C361 C360 C363 106.6(3)
C60 C65 C650 121.9(3)
C64 C65 C60 116.7(3)
C64 C65 C650 121.3(3)
C36 C37 H37 118.1
C36 C37 C38 123.8(3)
C38 C37 H37 118.1
C360 C362 H36A 109.5
C360 C362 H36B 109.5
C360 C362 H36C 109.5
H36A C362 H36B 109.5
H36A C362 H36C 109.5
H36B C362 H36C 109.5
C55 C54 H54 119.2
C55 C54 C53 121.6(3)
C53 C54 H54 119.2
N5 C32 H32 126.3
C33 C32 N5 107.3(3)
C33 C32 H32 126.3
C54 C55 C550 120.7(3)
C50 C55 C54 117.4(3)
C50 C55 C550 121.9(3)
C16 C160 C161 110.9(3)
C16 C160 C162 110.0(3)
C161 C160 C162 109.6(3)
C163 C160 C16 111.5(3)
C163 C160 C161 106.5(3)
C163 C160 C162 108.2(3)
C16 C17 H17 118.3
C16 C17 C18 123.4(3)
C18 C17 H17 118.3
C360 C361 H36D 109.5
C360 C361 H36E 109.5
C360 C361 H36F 109.5
H36D C361 H36E 109.5
H36D C361 H36F 109.5
H36E C361 H36F 109.5
C260 C263 H26A 109.5
C260 C263 H26B 109.5
C260 C263 H26C 109.5
H26A C263 H26B 109.5
H26A C263 H26C 109.5
H26B C263 H26C 109.5
C260 C262 H26D 109.5
C260 C262 H26E 109.5
C260 C262 H26F 109.5
H26D C262 H26E 109.5
H26D C262 H26F 109.5
H26E C262 H26F 109.5
C26 C27 H27 118.1
C26 C27 C28 123.9(3)
C28 C27 H27 118.1
C75 C74 H74 118.9
C73 C74 C75 122.2(3)
C73 C74 H74 118.9
C19 C18 C17 117.0(3)
C19 C18 C180 122.6(3)
C17 C18 C180 120.4(3)
C60 C61 C62 118.1(3)
C60 C61 C610 120.5(3)
C62 C61 C610 121.4(3)
C34 C39 H39 119.4
C38 C39 C34 121.3(3)
C38 C39 H39 119.4
C160 C161 H16A 109.5
C160 C161 H16B 109.5
C160 C161 H16C 109.5
H16A C161 H16B 109.5
H16A C161 H16C 109.5
H16B C161 H16C 109.5
C71 C72 H72 118.8
C71 C72 C73 122.5(3)
C73 C72 H72 118.8
C29 C28 C27 116.2(3)
C29 C28 C280 121.7(3)
C27 C28 C280 122.0(3)
C160 C162 H16D 109.5
C160 C162 H16E 109.5
C160 C162 H16F 109.5
H16D C162 H16E 109.5
H16D C162 H16F 109.5
H16E C162 H16F 109.5
C54 C53 C530 121.0(3)
C52 C53 C54 118.6(3)
C52 C53 C530 120.4(3)
C70 C71 C710 119.9(3)
C72 C71 C70 117.8(3)
C72 C71 C710 122.2(3)
C65 C64 H64 118.7
C63 C64 C65 122.7(3)
C63 C64 H64 118.7
C55 C50 N2 117.6(3)
C51 C50 N2 119.5(3)
C51 C50 C55 122.7(3)
N6 C33 H33 126.6
C32 C33 N6 106.8(3)
C32 C33 H33 126.6
C65 C650 H65A 109.5
C65 C650 H65B 109.5
C65 C650 H65C 109.5
H65A C650 H65B 109.5
H65A C650 H65C 109.5
H65B C650 H65C 109.5
C50 C51 C510 121.0(4)
C52 C51 C50 117.7(3)
C52 C51 C510 121.2(4)
C61 C62 H62 119.2
C63 C62 C61 121.6(3)
C63 C62 H62 119.2
C53 C52 C51 121.9(3)
C53 C52 H52 119.1
C51 C52 H52 119.1
C74 C73 C730 120.8(3)
C72 C73 C74 118.0(3)
C72 C73 C730 121.2(3)
C61 C610 H61A 109.5
C61 C610 H61B 109.5
C61 C610 H61C 109.5
H61A C610 H61B 109.5
H61A C610 H61C 109.5
H61B C610 H61C 109.5
C160 C163 H16G 109.5
C160 C163 H16H 109.5
C160 C163 H16I 109.5
H16G C163 H16H 109.5
H16G C163 H16I 109.5
H16H C163 H16I 109.5
C2S C1S H1S 120.3
C2S C1S C6S 119.4(4)
C6S C1S H1S 120.3
C260 C261 H26G 109.5
C260 C261 H26H 109.5
C260 C261 H26I 109.5
H26G C261 H26H 109.5
H26G C261 H26I 109.5
H26H C261 H26I 109.5
C283 C280 C28 111.1(3)
C281 C280 C28 109.5(3)
C281 C280 C283 106.9(3)
C281 C280 C282 110.3(4)
C282 C280 C28 111.1(3)
C282 C280 C283 107.9(4)
C360 C363 H36G 109.5
C360 C363 H36H 109.5
C360 C363 H36I 109.5
H36G C363 H36H 109.5
H36G C363 H36I 109.5
H36H C363 H36I 109.5
C37 C38 C380 122.7(3)
C39 C38 C37 116.7(3)
C39 C38 C380 120.6(3)
C71 C710 H71A 109.5
C71 C710 H71B 109.5
C71 C710 H71C 109.5
H71A C710 H71B 109.5
H71A C710 H71C 109.5
H71B C710 H71C 109.5
C38 C380 C381 109.4(3)
C38 C380 C385 112.4(3)
C38 C380 C382 109.1(6)
C38 C380 C384 105.0(5)
C381 C380 C385 105.7(4)
C383 C380 C38 111.1(3)
C383 C380 C381 109.7(4)
C383 C380 C385 108.5(4)
C386 C380 C38 113.7(7)
C386 C380 C382 112.5(11)
C386 C380 C384 115.5(11)
C384 C380 C382 99.9(8)
C18 C180 C182 108.6(3)
C183 C180 C18 110.4(3)
C183 C180 C181 108.8(4)
C183 C180 C182 110.6(5)
C181 C180 C18 111.5(3)
C181 C180 C182 106.9(5)
C51 C510 H51A 109.5
C51 C510 H51B 109.5
C51 C510 H51C 109.5
H51A C510 H51B 109.5
H51A C510 H51C 109.5
H51B C510 H51C 109.5
C55 C550 H55A 109.5
C55 C550 H55B 109.5
C55 C550 H55C 109.5
H55A C550 H55B 109.5
H55A C550 H55C 109.5
H55B C550 H55C 109.5
C64 C63 C62 118.6(3)
C64 C63 C630 121.2(4)
C62 C63 C630 120.3(4)
C2S C3S H3S 120.2
C4S C3S H3S 120.2
C4S C3S C2S 119.5(4)
C1S C2S C3S 120.8(4)
C1S C2S H2S 119.6
C3S C2S H2S 119.6
C280 C283 H28A 109.5
C280 C283 H28B 109.5
C280 C283 H28C 109.5
H28A C283 H28B 109.5
H28A C283 H28C 109.5
H28B C283 H28C 109.5
C3S C4S H4S 119.8
C3S C4S C5S 120.4(4)
C5S C4S H4S 119.8
C180 C183 H18A 109.5
C180 C183 H18B 109.5
C180 C183 H18C 109.5
H18A C183 H18B 109.5
H18A C183 H18C 109.5
H18B C183 H18C 109.5
N1 C12 H12 126.4
C13 C12 N1 107.2(3)
C13 C12 H12 126.4
N2 C13 H13 126.5
C12 C13 N2 107.0(3)
C12 C13 H13 126.5
C53 C530 H53A 109.5
C53 C530 H53B 109.5
C53 C530 H53C 109.5
H53A C530 H53B 109.5
H53A C530 H53C 109.5
H53B C530 H53C 109.5
C73 C730 H73A 109.5
C73 C730 H73B 109.5
C73 C730 H73C 109.5
H73A C730 H73B 109.5
H73A C730 H73C 109.5
H73B C730 H73C 109.5
C1S C6S H6S 120.2
C1S C6S C5S 119.5(4)
C5S C6S H6S 120.2
C4S C5S C6S 120.4(4)
C4S C5S H5S 119.8
C6S C5S H5S 119.8
C63 C630 H63A 109.5
C63 C630 H63B 109.5
C63 C630 H63C 109.5
H63A C630 H63B 109.5
H63A C630 H63C 109.5
H63B C630 H63C 109.5
C280 C281 H28D 109.5
C280 C281 H28E 109.5
C280 C281 H28F 109.5
H28D C281 H28E 109.5
H28D C281 H28F 109.5
H28E C281 H28F 109.5
C180 C181 H18D 109.5
C180 C181 H18E 109.5
C180 C181 H18F 109.5
H18D C181 H18E 109.5
H18D C181 H18F 109.5
H18E C181 H18F 109.5
C380 C381 H38A 109.5
C380 C381 H38B 109.5
C380 C381 H38C 109.5
H38A C381 H38B 109.5
H38A C381 H38C 109.5
H38B C381 H38C 109.5
C380 C383 H38D 109.5
C380 C383 H38E 109.5
C380 C383 H38F 109.5
H38D C383 H38E 109.5
H38D C383 H38F 109.5
H38E C383 H38F 109.5
C180 C182 H18G 109.5
C180 C182 H18H 109.5
C180 C182 H18I 109.5
H18G C182 H18H 109.5
H18G C182 H18I 109.5
H18H C182 H18I 109.5
C280 C282 H28G 109.5
C280 C282 H28H 109.5
C280 C282 H28I 109.5
H28G C282 H28H 109.5
H28G C282 H28I 109.5
H28H C282 H28I 109.5
C380 C385 H38G 109.5
C380 C385 H38H 109.5
C380 C385 H38I 109.5
H38G C385 H38H 109.5
H38G C385 H38I 109.5
H38H C385 H38I 109.5
C380 C386 H38J 109.5
C380 C386 H38K 109.5
C380 C386 H38L 109.5
H38J C386 H38K 109.5
H38J C386 H38L 109.5
H38K C386 H38L 109.5
C380 C382 H38M 109.5
C380 C382 H38N 109.5
C380 C382 H38O 109.5
H38M C382 H38N 109.5
H38M C382 H38O 109.5
H38N C382 H38O 109.5
C380 C384 H38P 109.5
C380 C384 H38Q 109.5
C380 C384 H38R 109.5
H38P C384 H38Q 109.5
H38P C384 H38R 109.5
H38Q C384 H38R 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ce01 O21 2.264(2)
Ce01 O11 2.251(2)
Ce01 O31 2.265(2)
Ce01 C21 2.813(3)
Ce01 C11 2.806(3)
Ce01 C31 2.821(3)
O21 C25 1.325(3)
O11 C15 1.327(3)
O31 C35 1.314(4)
N3 C21 1.370(4)
N3 C24 1.445(4)
N3 C22 1.389(4)
N5 C31 1.372(4)
N5 C34 1.445(4)
N5 C32 1.392(4)
N4 C21 1.372(4)
N4 C60 1.442(4)
N4 C23 1.378(4)
N1 C11 1.373(4)
N1 C14 1.446(4)
N1 C12 1.387(4)
N6 C31 1.374(4)
N6 C70 1.429(4)
N6 C33 1.379(4)
C11 N2 1.364(4)
C25 C24 1.404(4)
C25 C26 1.423(4)
N2 C50 1.444(5)
N2 C13 1.382(5)
C24 C29 1.395(4)
C15 C14 1.405(4)
C15 C16 1.418(4)
C26 C260 1.542(4)
C26 C27 1.387(4)
C36 C35 1.430(4)
C36 C360 1.533(4)
C36 C37 1.389(4)
C35 C34 1.408(4)
C60 C65 1.399(5)
C60 C61 1.388(4)
C14 C19 1.391(4)
C23 H23 0.9300
C23 C22 1.342(4)
C22 H22 0.9300
C16 C160 1.536(5)
C16 C17 1.393(4)
C29 H29 0.9300
C29 C28 1.390(4)
C70 C75 1.396(5)
C70 C71 1.403(4)
C19 H19 0.9300
C19 C18 1.379(5)
C75 C750 1.498(5)
C75 C74 1.390(5)
C34 C39 1.394(4)
C750 H75A 0.9600
C750 H75B 0.9600
C750 H75C 0.9600
C260 C263 1.523(5)
C260 C262 1.540(5)
C260 C261 1.540(4)
C360 C362 1.540(5)
C360 C361 1.539(5)
C360 C363 1.541(5)
C65 C64 1.397(5)
C65 C650 1.500(5)
C37 H37 0.9300
C37 C38 1.396(5)
C362 H36A 0.9600
C362 H36B 0.9600
C362 H36C 0.9600
C54 H54 0.9300
C54 C55 1.392(5)
C54 C53 1.392(5)
C32 H32 0.9300
C32 C33 1.330(5)
C55 C50 1.385(5)
C55 C550 1.502(5)
C160 C161 1.545(5)
C160 C162 1.551(5)
C160 C163 1.528(5)
C17 H17 0.9300
C17 C18 1.398(5)
C361 H36D 0.9600
C361 H36E 0.9600
C361 H36F 0.9600
C263 H26A 0.9600
C263 H26B 0.9600
C263 H26C 0.9600
C262 H26D 0.9600
C262 H26E 0.9600
C262 H26F 0.9600
C27 H27 0.9300
C27 C28 1.404(4)
C74 H74 0.9300
C74 C73 1.390(5)
C18 C180 1.541(5)
C61 C62 1.389(5)
C61 C610 1.501(5)
C39 H39 0.9300
C39 C38 1.392(5)
C161 H16A 0.9600
C161 H16B 0.9600
C161 H16C 0.9600
C72 H72 0.9300
C72 C71 1.378(5)
C72 C73 1.386(5)
C28 C280 1.532(4)
C162 H16D 0.9600
C162 H16E 0.9600
C162 H16F 0.9600
C53 C52 1.381(5)
C53 C530 1.497(5)
C71 C710 1.499(5)
C64 H64 0.9300
C64 C63 1.375(6)
C50 C51 1.390(5)
C33 H33 0.9300
C650 H65A 0.9600
C650 H65B 0.9600
C650 H65C 0.9600
C51 C52 1.384(5)
C51 C510 1.512(5)
C62 H62 0.9300
C62 C63 1.385(6)
C52 H52 0.9300
C73 C730 1.508(5)
C610 H61A 0.9600
C610 H61B 0.9600
C610 H61C 0.9600
C163 H16G 0.9600
C163 H16H 0.9600
C163 H16I 0.9600
C1S H1S 0.9300
C1S C2S 1.368(6)
C1S C6S 1.384(6)
C261 H26G 0.9600
C261 H26H 0.9600
C261 H26I 0.9600
C280 C283 1.516(5)
C280 C281 1.516(6)
C280 C282 1.516(5)
C363 H36G 0.9600
C363 H36H 0.9600
C363 H36I 0.9600
C38 C380 1.538(5)
C710 H71A 0.9600
C710 H71B 0.9600
C710 H71C 0.9600
C380 C381 1.550(6)
C380 C383 1.483(6)
C380 C385 1.579(7)
C380 C386 1.334(13)
C380 C382 1.595(17)
C380 C384 1.575(14)
C180 C183 1.518(6)
C180 C181 1.535(6)
C180 C182 1.536(6)
C510 H51A 0.9600
C510 H51B 0.9600
C510 H51C 0.9600
C550 H55A 0.9600
C550 H55B 0.9600
C550 H55C 0.9600
C63 C630 1.513(5)
C3S H3S 0.9300
C3S C2S 1.390(6)
C3S C4S 1.362(6)
C2S H2S 0.9300
C283 H28A 0.9600
C283 H28B 0.9600
C283 H28C 0.9600
C4S H4S 0.9300
C4S C5S 1.367(6)
C183 H18A 0.9600
C183 H18B 0.9600
C183 H18C 0.9600
C12 H12 0.9300
C12 C13 1.316(6)
C13 H13 0.9300
C530 H53A 0.9600
C530 H53B 0.9600
C530 H53C 0.9600
C730 H73A 0.9600
C730 H73B 0.9600
C730 H73C 0.9600
C6S H6S 0.9300
C6S C5S 1.387(6)
C5S H5S 0.9300
C630 H63A 0.9600
C630 H63B 0.9600
C630 H63C 0.9600
C281 H28D 0.9600
C281 H28E 0.9600
C281 H28F 0.9600
C181 H18D 0.9600
C181 H18E 0.9600
C181 H18F 0.9600
C381 H38A 0.9600
C381 H38B 0.9600
C381 H38C 0.9600
C383 H38D 0.9600
C383 H38E 0.9600
C383 H38F 0.9600
C182 H18G 0.9600
C182 H18H 0.9600
C182 H18I 0.9600
C282 H28G 0.9600
C282 H28H 0.9600
C282 H28I 0.9600
C385 H38G 0.9600
C385 H38H 0.9600
C385 H38I 0.9600
C386 H38J 0.9600
C386 H38K 0.9600
C386 H38L 0.9600
C382 H38M 0.9600
C382 H38N 0.9600
C382 H38O 0.9600
C384 H38P 0.9600
C384 H38Q 0.9600
C384 H38R 0.9600
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 9.0001 -33.0000 -0.2371 -0.9628 -0.0228
-1.0000 -9.0001 33.0000 0.2371 0.9628 0.0228
-18.0000 -2.0001 1.0000 -0.0061 0.0139 1.0120
18.0000 2.0001 -1.0000 0.0061 -0.0139 -1.0120
0.0000 32.0000 12.0000 -0.9265 0.3281 -0.0756
-0.0000 -32.0000 -12.0000 0.9265 -0.3281 0.0756
