#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:37:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549913.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_1549913
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         'C63 H87 Ce N6 O9, C7 H8, 0.5(C6 H14)'
_chemical_formula_sum            'C76 H99 Ce N6 O9'
_chemical_formula_weight         1380.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                62.686(2)
_cell_angle_beta                 69.389(3)
_cell_angle_gamma                77.518(3)
_cell_formula_units_Z            2
_cell_length_a                   15.9574(7)
_cell_length_b                   17.7857(4)
_cell_length_c                   17.8098(5)
_cell_measurement_reflns_used    30926
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.5500
_cell_measurement_theta_min      3.9250
_cell_volume                     4194.6(3)
_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      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  29.00   1.00    5.00    --  -41.42  57.00-150.00   97
  2  ω   -112.00 -15.00   1.00    5.00    --  -41.42 -57.00  60.00   97
  3  ω   -127.00 -34.00   1.00    5.00    --  -41.42 178.00 -90.00   93
  4  ω    -64.00  31.00   1.00    5.00    --  -41.42  38.00  30.00   95
  5  ω   -114.00 -19.00   1.00    5.00    --  -41.42 -38.00-120.00   95
  6  ω     57.00 128.00   1.00    5.00    --   41.42 178.00  30.00   71
  7  ω     57.00 128.00   1.00    5.00    --   41.42 178.00-150.00   71
  8  ω     87.00 178.00   1.00   20.00    --  111.00  30.00-180.00   91
  9  ω     39.00 121.00   1.00   20.00    --  111.00-125.00-150.00   82
 10  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00 150.00  105
 11  ω     39.00 121.00   1.00   20.00    --  111.00-125.00  90.00   82
 12  ω     39.00 121.00   1.00   20.00    --  111.00-125.00 -30.00   82
 13  ω     40.00 135.00   1.00   20.00    --  111.00 -45.00-180.00   95
 14  ω     87.00 178.00   1.00   20.00    --  111.00  45.00-150.00   91
 15  ω     66.00 178.00   1.00   20.00    --  111.00  15.00 -60.00  112
 16  ω     87.00 178.00   1.00   20.00    --  111.00  30.00 120.00   91
 17  ω     39.00 121.00   1.00   20.00    --  111.00-125.00-120.00   82
 18  ω     88.00 178.00   1.00   20.00    --  111.00  41.00 141.34   90
 19  ω     39.00 121.00   1.00   20.00    --  111.00-125.00 150.00   82
 20  ω     39.00 121.00   1.00   20.00    --  111.00-125.00-180.00   82
 21  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00 -30.00  105
 22  ω     39.00 121.00   1.00   20.00    --  111.00-125.00 -60.00   82
 23  ω     39.00 121.00   1.00   20.00    --  111.00-125.00   0.00   82
 24  ω     94.00 178.00   1.00   20.00    --  111.00 125.00-180.00   84
 25  ω     94.00 178.00   1.00   20.00    --  111.00 125.00 120.00   84
 26  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00  90.00  105
 27  ω     36.00 135.00   1.00   20.00    --  111.00 -30.00-150.00   99
 28  ω     87.00 178.00   1.00   20.00    --  111.00  30.00  60.00   91
 29  ω     30.00 109.00   1.00   20.00    --  111.00 -94.00  30.00   79
 30  ω     40.00 135.00   1.00   20.00    --  111.00 -45.00   0.00   95
 31  ω     30.00 109.00   1.00   20.00    --  111.00 -94.00-120.00   79
 32  ω     39.00 121.00   1.00   20.00    --  111.00-125.00  30.00   82
 33  ω   -115.00 -10.00   1.00    5.00    --  -41.42 -77.00   0.00  105
 34  ω   -115.00 -10.00   1.00    5.00    --  -41.42 -77.00 -90.00  105
 35  ω   -115.00 -10.00   1.00    5.00    --  -41.42 -77.00 120.00  105
 36  ω   -115.00 -10.00   1.00    5.00    --  -41.42 -77.00  60.00  105
 37  ω   -115.00 -10.00   1.00    5.00    --  -41.42 -77.00-180.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1004620000
_diffrn_orient_matrix_UB_12      0.0174384000
_diffrn_orient_matrix_UB_13      0.0059213000
_diffrn_orient_matrix_UB_21      0.0234116000
_diffrn_orient_matrix_UB_22      0.0662705000
_diffrn_orient_matrix_UB_23      -0.0968081000
_diffrn_orient_matrix_UB_31      0.0066452000
_diffrn_orient_matrix_UB_32      -0.0696352000
_diffrn_orient_matrix_UB_33      -0.0308400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.793
_diffrn_reflns_theta_min         3.490
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.595
_exptl_absorpt_correction_T_max  0.4719
_exptl_absorpt_correction_T_min  0.3224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.143
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         17387
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1400P)²+33.2210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2589
_refine_ls_wR_factor_ref         0.2718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14813
_reflns_number_total             17387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03312a2.cif
_cod_data_source_block           po17034_sq
_cod_depositor_comments
;

2019-05-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549909--1549914.cif.
;
_cod_original_formula_moiety     '2(C63 H87 Ce N6 O9), 2(C7 H8), C6 H14'
_cod_original_formula_sum        'C152 H198 Ce2 N12 O18'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2761.45
_cod_database_code               1549913
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C60 H87 Ce N6 O3'
_chemical_oxdiff_usercomment     '@ 120 K RK'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C6S, C5S, C4S, C3S, C7S, C2S, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10S, C9S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C6S \\sim C5S \\sim C4S \\sim C3S \\sim C7S \\sim C2S \\sim C1S: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C8S \\sim C9S \\sim C10S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 C10S, C9S, C8S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates:
 C60(H60), C50(H50), C70(H70)
5.b Secondary CH2 refined with riding coordinates:
 C8S(H8SA,H8SB), C9S(H9SA,H9SB)
5.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C27(H27), C22(H22), C32(H32), C33(H33), C19(H19), C23(H23),
 C39(H39), C37(H37), C17(H17), C12(H12), C13(H13), C4S(H4S), C3S(H3S), C7S(H7S),
  C6S(H6S), C5S(H5S)
5.d Fitted pentagon refined as free rotating group:
 N6(C31,N5,C32,C33)
5.e Fitted hexagon refined as free rotating group:
 C4S(C3S,C2S,C7S,C6S,C5S)
5.f Idealised Me refined as rotating group:
 C263(H26A,H26B,H26C), C262(H26D,H26E,H26F), C62(H62A,H62B,H62C), C282(H28A,
 H28B,H28C), C283(H28D,H28E,H28F), C281(H28G,H28H,H28I), C161(H16A,H16B,H16C),
 C361(H36A,H36B,H36C), C363(H36D,H36E,H36F), C362(H36G,H36H,H36I), C261(H26G,
 H26H,H26I), C162(H16D,H16E,H16F), C61(H61A,H61B,H61C), C163(H16G,H16H,H16I),
 C381(H38A,H38B,H38C), C183(H18A,H18B,H18C), C71(H71A,H71B,H71C), C51(H51A,H51B,
 H51C), C181(H18D,H18E,H18F), C52(H52A,H52B,H52C), C182(H18G,H18H,H18I),
 C383(H38D,H38E,H38F), C72(H72A,H72B,H72C), C382(H38G,H38H,H38I), C1S(H1SA,H1SB,
 H1SC), C10S(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.758
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ce1 Ce 0.63753(3) 0.32120(2) 0.28244(3) 0.04279(15) Uani 1 1 d . .
O21 O 0.7215(4) 0.4308(3) 0.1742(3) 0.0502(12) Uani 1 1 d . .
O13 O 0.5099(4) 0.2381(3) 0.3250(4) 0.0540(13) Uani 1 1 d . .
O31 O 0.7226(4) 0.2804(3) 0.3742(4) 0.0575(14) Uani 1 1 d . .
O11 O 0.6962(4) 0.2263(3) 0.2204(4) 0.0535(13) Uani 1 1 d . .
O33 O 0.5346(4) 0.3406(4) 0.4138(4) 0.0599(15) Uani 1 1 d . .
O23 O 0.5272(4) 0.4307(3) 0.2160(4) 0.0597(14) Uani 1 1 d . .
N4 N 0.5090(4) 0.5551(4) 0.3114(4) 0.0449(14) Uani 1 1 d . .
O12 O 0.5072(5) 0.1196(4) 0.3116(4) 0.0731(19) Uani 1 1 d . .
N3 N 0.6360(5) 0.5716(4) 0.2080(4) 0.0507(15) Uani 1 1 d . .
O32 O 0.5248(6) 0.3176(5) 0.5491(5) 0.089(2) Uani 1 1 d . .
N1 N 0.4713(6) 0.3095(5) 0.1464(6) 0.069(2) Uani 1 1 d . .
C24 C 0.7021(5) 0.5793(5) 0.1256(5) 0.0474(17) Uani 1 1 d . .
C25 C 0.7414(5) 0.5066(4) 0.1104(5) 0.0422(15) Uani 1 1 d . .
C29 C 0.7231(5) 0.6621(5) 0.0644(5) 0.0494(17) Uani 1 1 d . .
H29 H 0.694562 0.707614 0.078058 0.059 Uiso 1 1 calc R .
O22 O 0.4768(7) 0.5587(5) 0.1422(5) 0.090(2) Uani 1 1 d . .
C27 C 0.8232(5) 0.6047(4) -0.0345(5) 0.0451(16) Uani 1 1 d . .
H27 H 0.864240 0.613236 -0.089424 0.054 Uiso 1 1 calc R .
C21 C 0.5535(5) 0.5438(5) 0.2372(5) 0.0480(17) Uani 1 1 d . .
C34 C 0.7084(7) 0.1887(5) 0.5273(5) 0.059(2) Uani 1 1 d . .
C20 C 0.5162(6) 0.5089(5) 0.1934(5) 0.0527(18) Uani 1 1 d . .
N2 N 0.5940(5) 0.2346(5) 0.1205(5) 0.0602(18) Uani 1 1 d . .
C26 C 0.8021(5) 0.5223(4) 0.0248(5) 0.0422(15) Uani 1 1 d . .
C14 C 0.6675(6) 0.1726(6) 0.1341(6) 0.0545(19) Uani 1 1 d . .
C28 C 0.7866(5) 0.6762(4) -0.0167(5) 0.0454(16) Uani 1 1 d . .
C263 C 0.9059(6) 0.4775(5) -0.0972(6) 0.061(2) Uani 1 1 d . .
H26A H 0.869640 0.513198 -0.135286 0.091 Uiso 1 1 calc GR .
H26B H 0.931386 0.429337 -0.110356 0.091 Uiso 1 1 calc GR .
H26C H 0.953253 0.508971 -0.106322 0.091 Uiso 1 1 calc GR .
C30 C 0.5369(6) 0.2963(6) 0.4913(6) 0.058(2) Uani 1 1 d . .
C15 C 0.7162(6) 0.1698(5) 0.1865(6) 0.0549(19) Uani 1 1 d . .
C22 C 0.6418(7) 0.6014(6) 0.2648(6) 0.062(2) Uani 1 1 d . .
H22 H 0.691762 0.624014 0.259984 0.075 Uiso 1 1 calc R .
C10 C 0.5135(6) 0.1958(5) 0.2829(6) 0.0553(19) Uani 1 1 d . .
N6 N 0.4908(4) 0.1479(4) 0.5357(4) 0.081(3) Uani 1 1 d . .
C31 C 0.5531(4) 0.2048(2) 0.5169(4) 0.063(2) Uani 1 1 d G .
N5 N 0.6345(4) 0.1572(3) 0.5300(4) 0.068(2) Uani 1 1 d G .
C32 C 0.6225(5) 0.0707(3) 0.5569(5) 0.099(4) Uani 1 1 d G .
H32 H 0.665319 0.025762 0.569877 0.119 Uiso 1 1 calc R .
C33 C 0.5337(5) 0.0650(3) 0.5604(5) 0.102(5) Uani 1 1 d G .
H33 H 0.508147 0.015607 0.576114 0.123 Uiso 1 1 calc R .
C19 C 0.6851(7) 0.1168(7) 0.0930(6) 0.071(3) Uani 1 1 d . .
H19 H 0.650214 0.122194 0.058290 0.085 Uiso 1 1 calc R .
C262 C 0.7760(6) 0.3945(5) 0.0126(5) 0.0551(19) Uani 1 1 d . .
H26D H 0.737409 0.375754 0.072256 0.083 Uiso 1 1 calc GR .
H26E H 0.804403 0.346101 0.000736 0.083 Uiso 1 1 calc GR .
H26F H 0.741118 0.428389 -0.027452 0.083 Uiso 1 1 calc GR .
C280 C 0.8159(6) 0.7654(5) -0.0809(5) 0.0509(18) Uani 1 1 d . .
C23 C 0.5625(6) 0.5921(5) 0.3289(6) 0.057(2) Uani 1 1 d . .
H23 H 0.547357 0.607772 0.375454 0.069 Uiso 1 1 calc R .
C39 C 0.7366(9) 0.1556(6) 0.5990(6) 0.076(3) Uani 1 1 d . .
H39 H 0.707231 0.111213 0.649613 0.091 Uiso 1 1 calc R .
C260 C 0.8471(5) 0.4469(5) 0.0004(5) 0.0476(17) Uani 1 1 d . .
C16 C 0.7851(6) 0.1039(6) 0.2015(7) 0.061(2) Uani 1 1 d . .
C160 C 0.8401(6) 0.0932(6) 0.2607(7) 0.061(2) Uani 1 1 d . .
C11 C 0.5262(6) 0.2470(5) 0.1844(6) 0.0547(19) Uani 1 1 d . .
C62 C 0.3983(7) 0.5019(6) 0.4579(6) 0.071(3) Uani 1 1 d . .
H62A H 0.433187 0.449032 0.476168 0.107 Uiso 1 1 calc GR .
H62B H 0.335891 0.492724 0.488424 0.107 Uiso 1 1 calc GR .
H62C H 0.416632 0.540950 0.471706 0.107 Uiso 1 1 calc GR .
C282 C 0.8684(7) 0.7939(6) -0.0420(7) 0.067(2) Uani 1 1 d . .
H28A H 0.833590 0.786801 0.016821 0.100 Uiso 1 1 calc GR .
H28B H 0.880352 0.852510 -0.078144 0.100 Uiso 1 1 calc GR .
H28C H 0.924046 0.760163 -0.040369 0.100 Uiso 1 1 calc GR .
C35 C 0.7514(6) 0.2562(5) 0.4435(5) 0.0526(19) Uani 1 1 d . .
C37 C 0.8500(8) 0.2550(7) 0.5199(7) 0.073(3) Uani 1 1 d . .
H37 H 0.898325 0.277135 0.518807 0.088 Uiso 1 1 calc R .
C18 C 0.7542(7) 0.0543(8) 0.1044(8) 0.080(3) Uani 1 1 d . .
C60 C 0.4126(6) 0.5382(6) 0.3601(6) 0.063(2) Uani 1 1 d . .
H60 H 0.395517 0.497385 0.346163 0.076 Uiso 1 1 calc R .
C283 C 0.7332(7) 0.8279(5) -0.0927(7) 0.074(3) Uani 1 1 d . .
H28D H 0.693226 0.805924 -0.106325 0.111 Uiso 1 1 calc GR .
H28E H 0.751917 0.881657 -0.140166 0.111 Uiso 1 1 calc GR .
H28F H 0.702891 0.835042 -0.039127 0.111 Uiso 1 1 calc GR .
C360 C 0.8714(7) 0.3660(7) 0.3610(6) 0.066(2) Uani 1 1 d . .
C50 C 0.3867(7) 0.3429(7) 0.1959(10) 0.089(4) Uani 1 1 d . .
H50 H 0.399278 0.350641 0.241841 0.106 Uiso 1 1 calc R .
C281 C 0.8750(6) 0.7722(5) -0.1731(6) 0.063(2) Uani 1 1 d . .
H28G H 0.925940 0.731981 -0.167174 0.094 Uiso 1 1 calc GR .
H28H H 0.895272 0.828444 -0.208749 0.094 Uiso 1 1 calc GR .
H28I H 0.840712 0.760236 -0.200632 0.094 Uiso 1 1 calc GR .
C161 C 0.7784(7) 0.0784(6) 0.3544(7) 0.069(2) Uani 1 1 d . .
H16A H 0.739680 0.128378 0.352344 0.103 Uiso 1 1 calc GR .
H16B H 0.814236 0.066137 0.392594 0.103 Uiso 1 1 calc GR .
H16C H 0.742712 0.031402 0.376688 0.103 Uiso 1 1 calc GR .
C38 C 0.8093(9) 0.1868(7) 0.5986(6) 0.076(3) Uani 1 1 d . .
C17 C 0.8019(7) 0.0486(7) 0.1612(8) 0.078(3) Uani 1 1 d . .
H17 H 0.846957 0.005491 0.172155 0.093 Uiso 1 1 calc R .
C12 C 0.5808(10) 0.2910(9) 0.0403(7) 0.088(4) Uani 1 1 d . .
H12 H 0.618274 0.295941 -0.015006 0.106 Uiso 1 1 calc R .
C361 C 0.9167(7) 0.3378(7) 0.2859(6) 0.072(3) Uani 1 1 d . .
H36A H 0.871972 0.322114 0.271965 0.108 Uiso 1 1 calc GR .
H36B H 0.958208 0.289928 0.303937 0.108 Uiso 1 1 calc GR .
H36C H 0.948306 0.383532 0.234645 0.108 Uiso 1 1 calc GR .
C363 C 0.8021(7) 0.4403(6) 0.3365(7) 0.072(3) Uani 1 1 d . .
H36D H 0.829135 0.484333 0.280454 0.107 Uiso 1 1 calc GR .
H36E H 0.781184 0.461822 0.380904 0.107 Uiso 1 1 calc GR .
H36F H 0.752371 0.421281 0.332701 0.107 Uiso 1 1 calc GR .
C13 C 0.5056(11) 0.3366(8) 0.0559(8) 0.092(4) Uani 1 1 d . .
H13 H 0.480194 0.379376 0.013763 0.110 Uiso 1 1 calc R .
C36 C 0.8229(6) 0.2907(6) 0.4447(5) 0.057(2) Uani 1 1 d . .
C362 C 0.9450(9) 0.3958(9) 0.3757(8) 0.089(3) Uani 1 1 d . .
H36G H 0.988522 0.349557 0.392328 0.134 Uiso 1 1 calc GR .
H36H H 0.918906 0.415059 0.421781 0.134 Uiso 1 1 calc GR .
H36I H 0.973658 0.441442 0.322062 0.134 Uiso 1 1 calc GR .
C261 C 0.9071(6) 0.3916(5) 0.0590(6) 0.060(2) Uani 1 1 d . .
H26G H 0.957536 0.422090 0.044234 0.090 Uiso 1 1 calc GR .
H26H H 0.927895 0.340745 0.049810 0.090 Uiso 1 1 calc GR .
H26I H 0.873509 0.376962 0.119849 0.090 Uiso 1 1 calc GR .
C162 C 0.8911(7) 0.1718(7) 0.2238(8) 0.077(3) Uani 1 1 d . .
H16D H 0.934055 0.178392 0.167933 0.115 Uiso 1 1 calc GR .
H16E H 0.921665 0.165607 0.264279 0.115 Uiso 1 1 calc GR .
H16F H 0.849653 0.220822 0.215981 0.115 Uiso 1 1 calc GR .
C61 C 0.3565(8) 0.6217(8) 0.3286(8) 0.089(4) Uani 1 1 d . .
H61A H 0.376988 0.663535 0.336808 0.134 Uiso 1 1 calc GR .
H61B H 0.294605 0.613107 0.362095 0.134 Uiso 1 1 calc GR .
H61C H 0.362665 0.640808 0.267092 0.134 Uiso 1 1 calc GR .
C163 C 0.9105(9) 0.0174(9) 0.2701(11) 0.100(4) Uani 1 1 d . .
H16G H 0.881585 -0.033149 0.289586 0.150 Uiso 1 1 calc GR .
H16H H 0.938913 0.010160 0.312628 0.150 Uiso 1 1 calc GR .
H16I H 0.954889 0.027905 0.214059 0.150 Uiso 1 1 calc GR .
C381 C 0.9329(13) 0.1677(9) 0.6598(8) 0.121(6) Uani 1 1 d . .
H38A H 0.972455 0.141677 0.622230 0.181 Uiso 1 1 calc GR .
H38B H 0.949755 0.146512 0.713069 0.181 Uiso 1 1 calc GR .
H38C H 0.937037 0.228066 0.629717 0.181 Uiso 1 1 calc GR .
C183 C 0.7166(10) 0.0052(12) 0.0084(12) 0.126(6) Uani 1 1 d . .
H18A H 0.655578 0.009450 0.042935 0.189 Uiso 1 1 calc GR .
H18B H 0.724890 -0.040990 -0.007848 0.189 Uiso 1 1 calc GR .
H18C H 0.729836 0.057105 -0.043990 0.189 Uiso 1 1 calc GR .
C380 C 0.8401(10) 0.1476(8) 0.6819(8) 0.090(4) Uani 1 1 d . .
C71 C 0.3674(13) 0.1147(12) 0.5111(10) 0.147(8) Uani 1 1 d . .
H71A H 0.407130 0.114733 0.456171 0.220 Uiso 1 1 calc GR .
H71B H 0.308149 0.134845 0.505260 0.220 Uiso 1 1 calc GR .
H71C H 0.365942 0.058100 0.556773 0.220 Uiso 1 1 calc GR .
C51 C 0.3530(13) 0.4269(9) 0.1357(17) 0.171(10) Uani 1 1 d . .
H51A H 0.398102 0.466954 0.108808 0.257 Uiso 1 1 calc GR .
H51B H 0.299491 0.447137 0.169210 0.257 Uiso 1 1 calc GR .
H51C H 0.339920 0.420104 0.090552 0.257 Uiso 1 1 calc GR .
C180 C 0.7795(9) -0.0104(10) 0.0626(9) 0.096(4) Uani 1 1 d . .
C181 C 0.7692(11) -0.0984(9) 0.1337(11) 0.119(6) Uani 1 1 d . .
H18D H 0.803195 -0.107736 0.172582 0.179 Uiso 1 1 calc GR .
H18E H 0.790783 -0.138351 0.107672 0.179 Uiso 1 1 calc GR .
H18F H 0.707018 -0.105814 0.166573 0.179 Uiso 1 1 calc GR .
C70 C 0.4007(9) 0.1725(11) 0.5349(10) 0.114(6) Uani 1 1 d . .
H70 H 0.396585 0.231234 0.491265 0.136 Uiso 1 1 calc R .
C52 C 0.3174(9) 0.2760(11) 0.2404(15) 0.137(7) Uani 1 1 d . .
H52A H 0.313248 0.259610 0.197514 0.206 Uiso 1 1 calc GR .
H52B H 0.259921 0.299293 0.264815 0.206 Uiso 1 1 calc GR .
H52C H 0.335630 0.227263 0.286780 0.206 Uiso 1 1 calc GR .
C182 C 0.8744(9) 0.0036(12) 0.0027(12) 0.128(7) Uani 1 1 d . .
H18G H 0.878049 0.061498 -0.040511 0.193 Uiso 1 1 calc GR .
H18H H 0.891268 -0.033447 -0.026682 0.193 Uiso 1 1 calc GR .
H18I H 0.914226 -0.008146 0.037046 0.193 Uiso 1 1 calc GR .
C383 C 0.8409(12) 0.0550(9) 0.7264(9) 0.127(6) Uani 1 1 d . .
H38D H 0.781857 0.037550 0.742356 0.190 Uiso 1 1 calc GR .
H38E H 0.859120 0.035268 0.778722 0.190 Uiso 1 1 calc GR .
H38F H 0.882298 0.031308 0.687395 0.190 Uiso 1 1 calc GR .
C72 C 0.3464(13) 0.167(2) 0.6255(15) 0.233(17) Uani 1 1 d . .
H72A H 0.354550 0.110134 0.668820 0.350 Uiso 1 1 calc GR .
H72B H 0.284113 0.179351 0.628285 0.350 Uiso 1 1 calc GR .
H72C H 0.366080 0.206310 0.637349 0.350 Uiso 1 1 calc GR .
C382 C 0.7816(17) 0.1901(16) 0.7431(10) 0.212(14) Uani 1 1 d . .
H38G H 0.799913 0.246385 0.720226 0.318 Uiso 1 1 calc GR .
H38H H 0.788606 0.157524 0.801162 0.318 Uiso 1 1 calc GR .
H38I H 0.719846 0.192954 0.746012 0.318 Uiso 1 1 calc GR .
C4S C 0.5176(10) 0.8221(8) 0.2256(9) 0.197(8) Uani 1 1 d . U
H4S H 0.541769 0.775781 0.266322 0.236 Uiso 1 1 calc R .
C3S C 0.4985(9) 0.8994(10) 0.2319(7) 0.146(6) Uani 1 1 d G U
H3S H 0.509797 0.904740 0.276973 0.175 Uiso 1 1 calc R .
C2S C 0.4624(8) 0.9686(8) 0.1710(9) 0.140(5) Uani 1 1 d G U
C7S C 0.4454(9) 0.9605(10) 0.1037(9) 0.153(6) Uani 1 1 d G U
H7S H 0.421273 1.006855 0.062987 0.184 Uiso 1 1 calc R .
C6S C 0.4646(10) 0.8833(12) 0.0974(9) 0.195(8) Uani 1 1 d G U
H6S H 0.453244 0.877897 0.052335 0.234 Uiso 1 1 calc R .
C5S C 0.5007(11) 0.8141(9) 0.1583(11) 0.185(8) Uani 1 1 d G U
H5S H 0.513492 0.762359 0.154001 0.223 Uiso 1 1 calc R .
C1S C 0.4503(14) 1.0537(13) 0.1855(13) 0.142(6) Uani 1 1 d . U
H1SA H 0.490118 1.049116 0.217286 0.214 Uiso 1 1 calc GR .
H1SB H 0.389413 1.061106 0.218654 0.214 Uiso 1 1 calc GR .
H1SC H 0.464003 1.101501 0.129120 0.214 Uiso 1 1 calc GR .
C8S C 0.9491(15) 0.9822(14) -0.4854(13) 0.160(7) Uani 1 1 d . U
H8SA H 0.903488 1.007481 -0.449192 0.192 Uiso 1 1 calc R .
H8SB H 0.931642 0.994333 -0.537009 0.192 Uiso 1 1 calc R .
C9S C 0.9626(16) 0.8936(14) -0.4366(14) 0.153(7) Uani 1 1 d . U
H9SA H 0.974991 0.881302 -0.382419 0.184 Uiso 1 1 calc R .
H9SB H 1.011764 0.869199 -0.471246 0.184 Uiso 1 1 calc R .
C10S C 0.867(2) 0.858(2) -0.4161(19) 0.234(13) Uani 1 1 d . U
H10A H 0.818856 0.891253 -0.392663 0.351 Uiso 1 1 calc GR .
H10B H 0.865336 0.799868 -0.373730 0.351 Uiso 1 1 calc GR .
H10C H 0.861536 0.862090 -0.469695 0.351 Uiso 1 1 calc GR .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 -6 -11 0.0993
2 9 -2 0.1086
-2 -9 2 0.1196
0 0 10 0.1229
1 -10 -7 0.1074
-10 -2 -4 0.0653
8 -4 -1 0.0919
10 2 4 0.0775
0 9 10 0.0895
-5 -10 -2 0.1093
-5 -5 4 0.1051
5 9 0 0.1111
3 -4 -9 0.1082
0 -11 -3 0.1070
4 -6 5 0.1192
6 4 11 0.1197
-4 7 -4 0.1070
-5 -5 -11 0.1032
8 -6 0 0.0931
10 3 6 0.0752
-8 5 0 0.0646
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
O21 Ce1 O13 145.6(2) . .
O21 Ce1 O11 97.18(19) . .
O21 Ce1 O33 117.92(18) . .
O21 Ce1 O23 75.7(2) . .
O13 Ce1 O23 77.02(19) . .
O31 Ce1 O21 94.8(2) . .
O31 Ce1 O13 119.5(2) . .
O31 Ce1 O11 99.3(2) . .
O31 Ce1 O33 75.9(2) . .
O31 Ce1 O23 145.48(19) . .
O11 Ce1 O13 75.72(19) . .
O11 Ce1 O33 144.75(19) . .
O11 Ce1 O23 114.6(2) . .
O33 Ce1 O13 76.68(19) . .
O33 Ce1 O23 79.6(2) . .
C25 O21 Ce1 159.7(5) . .
C10 O13 Ce1 119.5(5) . .
C35 O31 Ce1 164.8(6) . .
C15 O11 Ce1 170.5(6) . .
C30 O33 Ce1 125.5(6) . .
C20 O23 Ce1 132.6(6) . .
C21 N4 C23 109.6(7) . .
C21 N4 C60 124.0(7) . .
C23 N4 C60 126.1(7) . .
C21 N3 C24 125.7(7) . .
C21 N3 C22 108.1(7) . .
C22 N3 C24 125.7(7) . .
C11 N1 C50 124.4(9) . .
C11 N1 C13 108.4(10) . .
C13 N1 C50 127.2(10) . .
C25 C24 N3 120.7(6) . .
C29 C24 N3 115.3(6) . .
C29 C24 C25 124.0(7) . .
O21 C25 C24 119.5(6) . .
O21 C25 C26 124.9(6) . .
C24 C25 C26 115.5(6) . .
C24 C29 H29 120.1 . .
C28 C29 C24 119.8(6) . .
C28 C29 H29 120.1 . .
C26 C27 H27 117.9 . .
C26 C27 C28 124.1(7) . .
C28 C27 H27 117.9 . .
N4 C21 C20 125.9(7) . .
N3 C21 N4 107.6(7) . .
N3 C21 C20 126.5(7) . .
N5 C34 C35 116.4(7) . .
C39 C34 N5 119.3(9) . .
C39 C34 C35 124.3(10) . .
O23 C20 C21 116.9(7) . .
O22 C20 O23 126.4(9) . .
O22 C20 C21 116.7(8) . .
C11 N2 C14 125.1(7) . .
C11 N2 C12 108.4(9) . .
C12 N2 C14 126.4(9) . .
C25 C26 C260 119.7(6) . .
C27 C26 C25 119.5(6) . .
C27 C26 C260 120.7(6) . .
C15 C14 N2 119.2(7) . .
C15 C14 C19 124.1(9) . .
C19 C14 N2 116.7(8) . .
C29 C28 C27 116.8(6) . .
C29 C28 C280 120.3(6) . .
C27 C28 C280 122.9(7) . .
H26A C263 H26B 109.5 . .
H26A C263 H26C 109.5 . .
H26B C263 H26C 109.5 . .
C260 C263 H26A 109.5 . .
C260 C263 H26B 109.5 . .
C260 C263 H26C 109.5 . .
O33 C30 C31 115.9(7) . .
O32 C30 O33 129.2(9) . .
O32 C30 C31 114.9(8) . .
O11 C15 C14 119.8(8) . .
O11 C15 C16 123.7(8) . .
C14 C15 C16 116.5(7) . .
N3 C22 H22 125.7 . .
C23 C22 N3 108.5(8) . .
C23 C22 H22 125.7 . .
O13 C10 C11 115.4(7) . .
O12 C10 O13 128.2(8) . .
O12 C10 C11 116.4(8) . .
C31 N6 C33 108.0 . .
C70 N6 C31 123.6(7) . .
C70 N6 C33 128.2(7) . .
N6 C31 C30 126.9(5) . .
N5 C31 C30 125.1(5) . .
N5 C31 N6 108.0 . .
C34 N5 C31 125.3(5) . .
C34 N5 C32 126.3(5) . .
C31 N5 C32 108.0 . .
N5 C32 H32 126.0 . .
N5 C32 C33 108.0 . .
C33 C32 H32 126.0 . .
N6 C33 H33 126.0 . .
C32 C33 N6 108.0 . .
C32 C33 H33 126.0 . .
C14 C19 H19 120.0 . .
C18 C19 C14 119.9(9) . .
C18 C19 H19 120.0 . .
H26D C262 H26E 109.5 . .
H26D C262 H26F 109.5 . .
H26E C262 H26F 109.5 . .
C260 C262 H26D 109.5 . .
C260 C262 H26E 109.5 . .
C260 C262 H26F 109.5 . .
C28 C280 C282 109.0(7) . .
C28 C280 C283 110.1(7) . .
C28 C280 C281 113.4(6) . .
C282 C280 C283 107.6(7) . .
C282 C280 C281 108.7(7) . .
C283 C280 C281 107.9(8) . .
N4 C23 H23 126.9 . .
C22 C23 N4 106.2(7) . .
C22 C23 H23 126.9 . .
C34 C39 H39 119.7 . .
C34 C39 C38 120.6(10) . .
C38 C39 H39 119.7 . .
C26 C260 C263 111.7(6) . .
C262 C260 C26 110.1(7) . .
C262 C260 C263 107.5(7) . .
C262 C260 C261 109.7(7) . .
C261 C260 C26 109.7(6) . .
C261 C260 C263 108.0(7) . .
C15 C16 C160 120.7(8) . .
C17 C16 C15 119.2(10) . .
C17 C16 C160 120.1(9) . .
C16 C160 C161 110.3(8) . .
C16 C160 C162 110.7(9) . .
C16 C160 C163 113.0(8) . .
C161 C160 C163 107.1(9) . .
C162 C160 C161 108.8(8) . .
C162 C160 C163 106.7(9) . .
N1 C11 N2 107.8(8) . .
N1 C11 C10 126.9(8) . .
N2 C11 C10 125.3(8) . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
C280 C282 H28A 109.5 . .
C280 C282 H28B 109.5 . .
C280 C282 H28C 109.5 . .
H28A C282 H28B 109.5 . .
H28A C282 H28C 109.5 . .
H28B C282 H28C 109.5 . .
O31 C35 C34 119.8(8) . .
O31 C35 C36 125.3(7) . .
C36 C35 C34 114.9(8) . .
C38 C37 H37 117.8 . .
C36 C37 H37 117.8 . .
C36 C37 C38 124.4(11) . .
C19 C18 C17 116.3(8) . .
C19 C18 C180 124.4(11) . .
C17 C18 C180 119.2(11) . .
N4 C60 C62 110.2(8) . .
N4 C60 H60 109.1 . .
N4 C60 C61 108.0(8) . .
C62 C60 H60 109.1 . .
C62 C60 C61 111.1(8) . .
C61 C60 H60 109.1 . .
C280 C283 H28D 109.5 . .
C280 C283 H28E 109.5 . .
C280 C283 H28F 109.5 . .
H28D C283 H28E 109.5 . .
H28D C283 H28F 109.5 . .
H28E C283 H28F 109.5 . .
C361 C360 C36 109.3(8) . .
C361 C360 C362 106.9(9) . .
C363 C360 C361 111.4(9) . .
C363 C360 C36 108.5(8) . .
C363 C360 C362 108.3(9) . .
C362 C360 C36 112.4(9) . .
N1 C50 H50 108.6 . .
N1 C50 C51 111.3(14) . .
N1 C50 C52 107.8(9) . .
C51 C50 H50 108.6 . .
C51 C50 C52 111.8(12) . .
C52 C50 H50 108.6 . .
C280 C281 H28G 109.5 . .
C280 C281 H28H 109.5 . .
C280 C281 H28I 109.5 . .
H28G C281 H28H 109.5 . .
H28G C281 H28I 109.5 . .
H28H C281 H28I 109.5 . .
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 . .
C39 C38 C37 116.7(9) . .
C39 C38 C380 119.4(11) . .
C37 C38 C380 123.9(12) . .
C16 C17 C18 123.8(10) . .
C16 C17 H17 118.1 . .
C18 C17 H17 118.1 . .
N2 C12 H12 126.1 . .
C13 C12 N2 107.8(11) . .
C13 C12 H12 126.1 . .
C360 C361 H36A 109.5 . .
C360 C361 H36B 109.5 . .
C360 C361 H36C 109.5 . .
H36A C361 H36B 109.5 . .
H36A C361 H36C 109.5 . .
H36B C361 H36C 109.5 . .
C360 C363 H36D 109.5 . .
C360 C363 H36E 109.5 . .
C360 C363 H36F 109.5 . .
H36D C363 H36E 109.5 . .
H36D C363 H36F 109.5 . .
H36E C363 H36F 109.5 . .
N1 C13 H13 126.2 . .
C12 C13 N1 107.6(9) . .
C12 C13 H13 126.2 . .
C35 C36 C360 120.0(7) . .
C37 C36 C35 118.9(9) . .
C37 C36 C360 121.0(9) . .
C360 C362 H36G 109.5 . .
C360 C362 H36H 109.5 . .
C360 C362 H36I 109.5 . .
H36G C362 H36H 109.5 . .
H36G C362 H36I 109.5 . .
H36H C362 H36I 109.5 . .
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 . .
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 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 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 . .
H38A C381 H38B 109.5 . .
H38A C381 H38C 109.5 . .
H38B C381 H38C 109.5 . .
C380 C381 H38A 109.5 . .
C380 C381 H38B 109.5 . .
C380 C381 H38C 109.5 . .
H18A C183 H18B 109.5 . .
H18A C183 H18C 109.5 . .
H18B C183 H18C 109.5 . .
C180 C183 H18A 109.5 . .
C180 C183 H18B 109.5 . .
C180 C183 H18C 109.5 . .
C38 C380 C382 107.8(9) . .
C381 C380 C38 110.3(11) . .
C381 C380 C382 106.2(16) . .
C383 C380 C38 114.3(12) . .
C383 C380 C381 105.3(11) . .
C383 C380 C382 112.6(15) . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C183 C180 C18 109.9(11) . .
C181 C180 C18 109.8(10) . .
C181 C180 C183 107.9(13) . .
C181 C180 C182 112.6(14) . .
C182 C180 C18 107.2(11) . .
C182 C180 C183 109.5(13) . .
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 . .
N6 C70 C71 109.8(13) . .
N6 C70 H70 109.5 . .
N6 C70 C72 107.5(16) . .
C71 C70 H70 109.5 . .
C72 C70 C71 111.1(12) . .
C72 C70 H70 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 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 . .
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 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C380 C382 H38G 109.5 . .
C380 C382 H38H 109.5 . .
C380 C382 H38I 109.5 . .
H38G C382 H38H 109.5 . .
H38G C382 H38I 109.5 . .
H38H C382 H38I 109.5 . .
C3S C4S H4S 120.0 . .
C3S C4S C5S 120.0 . .
C5S C4S H4S 120.0 . .
C4S C3S H3S 120.0 . .
C4S C3S C2S 120.0 . .
C2S C3S H3S 120.0 . .
C3S C2S C1S 112.9(13) . .
C7S C2S C3S 120.0 . .
C7S C2S C1S 127.0(13) . .
C2S C7S H7S 120.0 . .
C6S C7S C2S 120.0 . .
C6S C7S H7S 120.0 . .
C7S C6S H6S 120.0 . .
C7S C6S C5S 120.0 . .
C5S C6S H6S 120.0 . .
C4S C5S H5S 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5S 120.0 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C8S C8S H8SA 111.2 2_774 .
C8S C8S H8SB 111.2 2_774 .
H8SA C8S H8SB 109.1 . .
C9S C8S C8S 103(2) . 2_774
C9S C8S H8SA 111.2 . .
C9S C8S H8SB 111.2 . .
C8S C9S H9SA 111.2 . .
C8S C9S H9SB 111.2 . .
C8S C9S C10S 103(2) . .
H9SA C9S H9SB 109.1 . .
C10S C9S H9SA 111.2 . .
C10S C9S H9SB 111.2 . .
C9S C10S H10A 109.5 . .
C9S C10S H10B 109.5 . .
C9S C10S H10C 109.5 . .
H10A C10S H10B 109.5 . .
H10A C10S H10C 109.5 . .
H10B C10S H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O21 2.274(5) .
Ce1 O13 2.468(6) .
Ce1 O31 2.256(6) .
Ce1 O11 2.290(5) .
Ce1 O33 2.466(6) .
Ce1 O23 2.482(6) .
O21 C25 1.317(8) .
O13 C10 1.265(10) .
O31 C35 1.320(10) .
O11 C15 1.326(9) .
O33 C30 1.247(11) .
O23 C20 1.249(10) .
N4 C21 1.347(9) .
N4 C23 1.371(11) .
N4 C60 1.492(11) .
O12 C10 1.224(10) .
N3 C24 1.441(9) .
N3 C21 1.345(11) .
N3 C22 1.375(11) .
O32 C30 1.193(10) .
N1 C11 1.330(11) .
N1 C50 1.499(15) .
N1 C13 1.381(16) .
C24 C25 1.410(9) .
C24 C29 1.397(10) .
C25 C26 1.423(10) .
C29 H29 0.9300 .
C29 C28 1.387(11) .
O22 C20 1.196(11) .
C27 H27 0.9300 .
C27 C26 1.385(10) .
C27 C28 1.406(9) .
C21 C20 1.510(12) .
C34 N5 1.390(11) .
C34 C39 1.333(13) .
C34 C35 1.459(12) .
N2 C14 1.429(12) .
N2 C11 1.333(11) .
N2 C12 1.377(12) .
C26 C260 1.549(10) .
C14 C15 1.389(12) .
C14 C19 1.414(11) .
C28 C280 1.525(10) .
C263 H26A 0.9600 .
C263 H26B 0.9600 .
C263 H26C 0.9600 .
C263 C260 1.550(10) .
C30 C31 1.464(9) .
C15 C16 1.421(13) .
C22 H22 0.9300 .
C22 C23 1.354(12) .
C10 C11 1.521(12) .
N6 C31 1.4200 .
N6 C33 1.4200 .
N6 C70 1.414(17) .
C31 N5 1.4200 .
N5 C32 1.4200 .
C32 H32 0.9300 .
C32 C33 1.4200 .
C33 H33 0.9300 .
C19 H19 0.9300 .
C19 C18 1.384(16) .
C262 H26D 0.9600 .
C262 H26E 0.9600 .
C262 H26F 0.9600 .
C262 C260 1.518(11) .
C280 C282 1.532(12) .
C280 C283 1.539(12) .
C280 C281 1.542(12) .
C23 H23 0.9300 .
C39 H39 0.9300 .
C39 C38 1.387(17) .
C260 C261 1.526(12) .
C16 C160 1.521(14) .
C16 C17 1.397(12) .
C160 C161 1.541(14) .
C160 C162 1.522(13) .
C160 C163 1.543(14) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C62 C60 1.502(13) .
C282 H28A 0.9600 .
C282 H28B 0.9600 .
C282 H28C 0.9600 .
C35 C36 1.419(13) .
C37 H37 0.9300 .
C37 C38 1.414(15) .
C37 C36 1.375(12) .
C18 C17 1.425(16) .
C18 C180 1.555(13) .
C60 H60 0.9800 .
C60 C61 1.529(15) .
C283 H28D 0.9600 .
C283 H28E 0.9600 .
C283 H28F 0.9600 .
C360 C361 1.530(13) .
C360 C363 1.529(14) .
C360 C36 1.555(13) .
C360 C362 1.530(15) .
C50 H50 0.9800 .
C50 C51 1.502(19) .
C50 C52 1.534(18) .
C281 H28G 0.9600 .
C281 H28H 0.9600 .
C281 H28I 0.9600 .
C161 H16A 0.9600 .
C161 H16B 0.9600 .
C161 H16C 0.9600 .
C38 C380 1.531(14) .
C17 H17 0.9300 .
C12 H12 0.9300 .
C12 C13 1.313(19) .
C361 H36A 0.9600 .
C361 H36B 0.9600 .
C361 H36C 0.9600 .
C363 H36D 0.9600 .
C363 H36E 0.9600 .
C363 H36F 0.9600 .
C13 H13 0.9300 .
C362 H36G 0.9600 .
C362 H36H 0.9600 .
C362 H36I 0.9600 .
C261 H26G 0.9600 .
C261 H26H 0.9600 .
C261 H26I 0.9600 .
C162 H16D 0.9600 .
C162 H16E 0.9600 .
C162 H16F 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C163 H16G 0.9600 .
C163 H16H 0.9600 .
C163 H16I 0.9600 .
C381 H38A 0.9600 .
C381 H38B 0.9600 .
C381 H38C 0.9600 .
C381 C380 1.47(2) .
C183 H18A 0.9600 .
C183 H18B 0.9600 .
C183 H18C 0.9600 .
C183 C180 1.53(2) .
C380 C383 1.464(19) .
C380 C382 1.537(19) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C71 C70 1.521(17) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C180 C181 1.49(2) .
C180 C182 1.508(18) .
C181 H18D 0.9600 .
C181 H18E 0.9600 .
C181 H18F 0.9600 .
C70 H70 0.9800 .
C70 C72 1.505(18) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C182 H18G 0.9600 .
C182 H18H 0.9600 .
C182 H18I 0.9600 .
C383 H38D 0.9600 .
C383 H38E 0.9600 .
C383 H38F 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C382 H38G 0.9600 .
C382 H38H 0.9600 .
C382 H38I 0.9600 .
C4S H4S 0.9300 .
C4S C3S 1.3900 .
C4S C5S 1.3900 .
C3S H3S 0.9300 .
C3S C2S 1.3900 .
C2S C7S 1.3900 .
C2S C1S 1.61(2) .
C7S H7S 0.9300 .
C7S C6S 1.3900 .
C6S H6S 0.9300 .
C6S C5S 1.3900 .
C5S H5S 0.9300 .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C8S C8S 1.69(4) 2_774
C8S H8SA 0.9700 .
C8S H8SB 0.9700 .
C8S C9S 1.42(3) .
C9S H9SA 0.9700 .
C9S H9SB 0.9700 .
C9S C10S 1.63(3) .
C10S H10A 0.9600 .
C10S H10B 0.9600 .
C10S H10C 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
-0.9997 -6.0001 -11.0000 -0.0693 0.6439 0.7504
2.0003 8.9999 -2.0000 -0.0559 0.8369 -0.5517
-2.0003 -8.9999 2.0000 0.0559 -0.8369 0.5517
-0.0004 0.0001 10.0000 0.0593 -0.9681 -0.3084
1.0003 -10.0001 -6.9999 -0.3163 0.0384 0.9189
-10.0007 -1.9999 -4.0002 0.9461 0.0206 0.1962
8.0007 -4.0001 -0.9998 -0.8794 0.0190 0.3625
10.0007 1.9999 4.0002 -0.9461 -0.0206 -0.1962
-0.0004 9.0001 9.9999 0.2162 -0.3716 -0.9351
-5.0004 -9.9999 -2.0000 0.3161 -0.5861 0.7248
-5.0006 -4.9999 4.0000 0.4389 -0.8356 0.1916
5.0005 8.9999 0.0000 -0.3454 0.7135 -0.5935
3.0006 -4.0001 -8.9999 -0.4245 0.6764 0.5760
0.0000 -11.0000 -2.9999 -0.2096 -0.4386 0.8585
4.0001 -6.0000 5.0001 -0.4769 -0.7880 0.2902
6.0001 4.0001 11.0001 -0.4679 -0.6593 -0.5779
-4.0001 7.0000 -4.0001 0.5002 0.7575 -0.3907
-5.0000 -5.0001 -11.0001 0.3500 0.6165 0.6542
8.0006 -6.0001 0.0002 -0.9084 -0.2103 0.4710
10.0006 3.0000 6.0002 -0.9168 -0.1479 -0.3275
-8.0006 5.0001 -0.0002 0.8910 0.1441 -0.4013
