# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p17049_077_mono_sq
_audit_block_doi                 10.5072/ccdc.csd.cc209f70
_database_code_depnum_ccdc_archive 'CCDC 1856101'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C60 H87 Ce N6 O3), 0.5(C6 H14)'
_chemical_formula_sum            'C33 H50.50 Ce0.50 N3 O1.50'
_chemical_formula_weight         583.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 O3 N6 Ce1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   18.8567(3)
_cell_length_b                   20.0714(4)
_cell_length_c                   19.2011(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.741(2)
_cell_angle_gamma                90
_cell_volume                     7088.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3340
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.922
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -23 -16 0.0898
0 23 16 0.0898
26 0 -9 0.1799
-26 0 9 0.1799
-1 19 -19 0.0935
1 -19 19 0.0935

_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.18
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
-0.0120 -22.9731 -15.9739 -0.8041 0.5044 0.3536
0.0120 22.9731 15.9739 0.8041 -0.5044 -0.3536
25.9888 -0.0166 -8.9930 0.2417 -0.1325 0.9454
-25.9888 0.0166 8.9930 -0.2417 0.1325 -0.9454
-1.0025 18.9613 -18.9968 -0.4196 -0.8958 0.0335
1.0025 -18.9613 18.9968 0.4196 0.8958 -0.0335

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      293(2)
_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 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  37.00   1.00   20.00    --  -16.47  19.00 -90.00   75
  2  ω    -24.00  10.00   1.00   20.00    --  -16.47 -99.00   0.00   34
  3  ω    -18.00  19.00   1.00   20.00    --  -16.47 -99.00-150.00   37
  4  ω    -85.00   5.00   1.00   20.00    --  -16.47 -37.00  90.00   90
  5  ω    -91.00 -34.00   1.00   20.00    --  -16.47-179.00-180.00   57
  6  ω     -8.00  87.00   1.00   20.00    --   18.03  77.00  90.00   95
  7  ω     21.00  48.00   1.00   20.00    --   18.03  57.00 -30.00   27
  8  ω      6.00  33.00   1.00   20.00    --   18.03  57.00 -90.00   27
  9  ω     35.00  90.00   1.00   20.00    --   18.03 179.00  90.00   55
;
_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      0.0207294000
_diffrn_orient_matrix_UB_12      0.0120378000
_diffrn_orient_matrix_UB_13      0.0330082000
_diffrn_orient_matrix_UB_21      0.0000371000
_diffrn_orient_matrix_UB_22      -0.0323162000
_diffrn_orient_matrix_UB_23      0.0148973000
_diffrn_orient_matrix_UB_31      0.0325206000
_diffrn_orient_matrix_UB_32      -0.0076688000
_diffrn_orient_matrix_UB_33      -0.0111336000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11616
_reflns_number_total             16030
_reflns_odcompleteness_completeness 98.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         8.466
_refine_diff_density_min         -4.415
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         16030
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.041
_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)+(0.0649P)²+67.6649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2261
_refine_special_details          
;
C(181)/C(182)/C(183) were positionally disordered over two positions 
and were split into two parts and refined with an occupancy ratio of 0.4:0.6. 
In addition, the thermal parameters were restrained using the RIGU command, 
and the bond angles were restrained through the use of the SADI command. 
C(381)/C(382)/C(383) were positionally disordered over two positions 
and were split into two parts and refined with an occupancy ratio of 0.4:0.6. 
In addition, the thermal parameters were set to be similar by use of the 
RIGU command, 
and the bond angles were restrained through the use of the SADI command. 
;
_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. Restrained distances
 C185-C183 \\sim C185-C181 \\sim C183-C181 \\sim C184-C182 \\sim C184-C186
 with sigma of 0.04
 C180-C18 \\sim C180-C185 \\sim C180-C183 \\sim C180-C181 \\sim C180-C184 \\sim
C180-C182 \\sim C180-
 C186
 with sigma of 0.02
 C383-C385 \\sim C383-C381 \\sim C385-C381 \\sim C382-C386
 with sigma of 0.04
 C380-C38 \\sim C380-C383 \\sim C380-C385 \\sim C380-C381 \\sim C380-C384 \\sim
C380-C382 \\sim C380-
 C386
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C185, C183, C181, C185, C180, C183, C180, C181, C180, C180, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C184, C182, C186, C184, C180, C182, C180, C186, C180, C180, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C185, C383, C183, C181, C385, C381, C185, C180, C183, C180, C181, C180, C383,
 C380, C385, C380, C381, C380, C380, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C184, C182, C186, C384, C382, C386, C184, C180, C182, C180, C186, C180, C384,
 C380, C382, C380, C386, C380, C380, C38, C180, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C184)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C182)=Sof(H18M)=Sof(H18N)=
 Sof(H18O)=Sof(C186)=Sof(H18P)=Sof(H18Q)=Sof(H18R)=1-FVAR(1)
 Sof(C185)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C183)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C181)=Sof(H18G)=Sof(H18H)=Sof(H18I)=FVAR(1)
 Sof(C384)=Sof(H38J)=Sof(H38K)=Sof(H38L)=Sof(C382)=Sof(H38M)=Sof(H38N)=
 Sof(H38O)=Sof(C386)=Sof(H38P)=Sof(H38Q)=Sof(H38R)=1-FVAR(2)
 Sof(C383)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C385)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C381)=Sof(H38G)=Sof(H38H)=Sof(H38I)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C50(H50), C70(H70), C60(H60)
5.b Secondary CH2 refined with riding coordinates:
 C502(H50D,H50E), C501(H50F,H50G), C503(H50H,H50I), C504(H50M,H50N)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C32(H32), C13(H13), C33(H33), C39(H39), C19(H19), C17(H17),
 C37(H37), C23(H23), C27(H27), C29(H29), C22(H22)
5.d Idealised Me refined as rotating group:
 C162(H16A,H16B,H16C), C51(H51A,H51B,H51C), C161(H16D,H16E,H16F), C262(H26A,
 H26B,H26C), C363(H36A,H36B,H36C), C62(H62A,H62B,H62C), C72(H72A,H72B,H72C),
 C163(H16G,H16H,H16I), C52(H52A,H52B,H52C), C362(H36D,H36E,H36F), C261(H26D,
 H26E,H26F), C61(H61A,H61B,H61C), C361(H36G,H36H,H36I), C71(H71A,H71B,H71C),
 C263(H26G,H26H,H26I), C283(H28A,H28B,H28C), C282(H28D,H28E,H28F), C281(H28G,
 H28H,H28I), C500(H50A,H50B,H50C), C185(H18A,H18B,H18C), C383(H38A,H38B,H38C),
 C183(H18D,H18E,H18F), C181(H18G,H18H,H18I), C385(H38D,H38E,H38F), C381(H38G,
 H38H,H38I), C505(H50J,H50K,H50L), C184(H18J,H18K,H18L), C182(H18M,H18N,H18O),
 C186(H18P,H18Q,H18R), C384(H38J,H38K,H38L), C382(H38M,H38N,H38O), C386(H38P,
 H38Q,H38R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce01 Ce 0.25293(2) 0.51025(2) 0.50731(2) 0.02889(13) Uani 1 1 d . . . . .
O1 O 0.1780(2) 0.4250(2) 0.5345(2) 0.0256(9) Uani 1 1 d . . . . .
O3 O 0.3535(2) 0.5148(2) 0.5981(2) 0.0272(10) Uani 1 1 d . . . . .
O2 O 0.2764(3) 0.6033(3) 0.4478(3) 0.0368(12) Uani 1 1 d . . . . .
N1 N 0.0919(3) 0.5231(3) 0.5787(3) 0.0227(11) Uani 1 1 d . . . . .
N6 N 0.4279(3) 0.4297(3) 0.5220(3) 0.0258(11) Uani 1 1 d . . . . .
N3 N 0.1927(3) 0.5561(3) 0.3184(3) 0.0336(13) Uani 1 1 d . . . . .
N2 N 0.0787(3) 0.6072(3) 0.5081(3) 0.0245(11) Uani 1 1 d . . . . .
N5 N 0.3969(3) 0.4448(3) 0.4096(3) 0.0284(12) Uani 1 1 d . . . . .
C11 C 0.1289(3) 0.5611(3) 0.5397(3) 0.0230(13) Uani 1 1 d . . . . .
N4 N 0.1615(3) 0.4543(3) 0.3269(3) 0.0384(14) Uani 1 1 d . . . . .
C35 C 0.3943(3) 0.4664(3) 0.6327(4) 0.0249(13) Uani 1 1 d . . . . .
C15 C 0.1585(3) 0.4166(3) 0.5961(3) 0.0231(13) Uani 1 1 d . . . . .
C36 C 0.4036(3) 0.4577(3) 0.7079(3) 0.0258(13) Uani 1 1 d . . . . .
C34 C 0.4291(3) 0.4211(3) 0.5963(3) 0.0244(13) Uani 1 1 d . . . . .
C12 C 0.0206(3) 0.5458(3) 0.5707(3) 0.0257(13) Uani 1 1 d . . . . .
H12 H -0.0149 0.5279 0.5921 0.031 Uiso 1 1 calc R . . . .
C21 C 0.1818(3) 0.5060(3) 0.3693(3) 0.0269(13) Uani 1 1 d . . . . .
C26 C 0.2690(3) 0.7149(3) 0.4029(3) 0.0273(14) Uani 1 1 d . . . . .
C32 C 0.4905(3) 0.4217(3) 0.4950(3) 0.0273(14) Uani 1 1 d . . . . .
H32 H 0.5369 0.4115 0.5211 0.033 Uiso 1 1 calc R . . . .
C13 C 0.0128(3) 0.5977(3) 0.5269(3) 0.0287(14) Uani 1 1 d . . . . .
H13 H -0.0291 0.6230 0.5117 0.034 Uiso 1 1 calc R . . . .
C33 C 0.4711(4) 0.4313(3) 0.4251(4) 0.0309(15) Uani 1 1 d . . . . .
H33 H 0.5011 0.4295 0.3927 0.037 Uiso 1 1 calc R . . . .
C39 C 0.4682(3) 0.3668(3) 0.6306(4) 0.0275(14) Uani 1 1 d . . . . .
H39 H 0.4893 0.3370 0.6041 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1748(3) 0.3578(3) 0.6387(3) 0.0254(13) Uani 1 1 d . . . . .
C160 C 0.2112(4) 0.2984(3) 0.6112(4) 0.0299(14) Uani 1 1 d . . . . .
C31 C 0.3687(3) 0.4446(3) 0.4689(3) 0.0279(14) Uani 1 1 d . . . . .
C25 C 0.2527(4) 0.6457(4) 0.3968(4) 0.0323(15) Uani 1 1 d . . . . .
C19 C 0.1027(3) 0.4629(3) 0.6897(3) 0.0259(13) Uani 1 1 d . . . . .
H19 H 0.0785 0.4981 0.7057 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2087(4) 0.6240(3) 0.3328(3) 0.0296(14) Uani 1 1 d . . . . .
C17 C 0.1571(3) 0.3567(3) 0.7052(3) 0.0280(14) Uani 1 1 d . . . . .
H17 H 0.1697 0.3188 0.7331 0.034 Uiso 1 1 calc R . . . .
C38 C 0.4762(3) 0.3567(3) 0.7026(4) 0.0311(14) Uani 1 1 d D U . . .
C37 C 0.4440(3) 0.4027(3) 0.7393(3) 0.0274(14) Uani 1 1 d . . . . .
H37 H 0.4495 0.3967 0.7882 0.033 Uiso 1 1 calc R . . . .
C162 C 0.2861(4) 0.3172(4) 0.5984(4) 0.0372(17) Uani 1 1 d . . . . .
H16A H 0.2807 0.3513 0.5625 0.056 Uiso 1 1 calc GR . . . .
H16B H 0.3083 0.2786 0.5826 0.056 Uiso 1 1 calc GR . . . .
H16C H 0.3163 0.3334 0.6420 0.056 Uiso 1 1 calc GR . . . .
C50 C 0.0921(4) 0.6568(3) 0.4574(4) 0.0306(15) Uani 1 1 d . . . . .
H50 H 0.1433 0.6536 0.4548 0.037 Uiso 1 1 calc R . . . .
C14 C 0.1189(3) 0.4669(3) 0.6227(3) 0.0250(13) Uani 1 1 d . . . . .
C260 C 0.3183(4) 0.7436(4) 0.4723(4) 0.0363(16) Uani 1 1 d . . . . .
C18 C 0.1218(3) 0.4078(4) 0.7331(3) 0.0298(14) Uani 1 1 d D U . . .
C23 C 0.1586(4) 0.4627(4) 0.2563(4) 0.0358(16) Uani 1 1 d . . . . .
H23 H 0.1453 0.4316 0.2199 0.043 Uiso 1 1 calc R . . . .
C51 C 0.0459(4) 0.6430(4) 0.3834(4) 0.0389(17) Uani 1 1 d . . . . .
H51A H 0.0560 0.5990 0.3686 0.058 Uiso 1 1 calc GR . . . .
H51B H 0.0571 0.6750 0.3503 0.058 Uiso 1 1 calc GR . . . .
H51C H -0.0046 0.6463 0.3845 0.058 Uiso 1 1 calc GR . . . .
C70 C 0.3541(4) 0.4596(4) 0.3368(3) 0.0327(16) Uani 1 1 d . . . . .
H70 H 0.3025 0.4610 0.3383 0.039 Uiso 1 1 calc R . . . .
C161 C 0.1628(4) 0.2729(4) 0.5402(4) 0.0345(16) Uani 1 1 d . . . . .
H16D H 0.1179 0.2561 0.5490 0.052 Uiso 1 1 calc GR . . . .
H16E H 0.1876 0.2380 0.5211 0.052 Uiso 1 1 calc GR . . . .
H16F H 0.1528 0.3090 0.5066 0.052 Uiso 1 1 calc GR . . . .
C27 C 0.2371(4) 0.7574(4) 0.3491(4) 0.0329(15) Uani 1 1 d . . . . .
H27 H 0.2476 0.8026 0.3549 0.039 Uiso 1 1 calc R . . . .
C262 C 0.3915(4) 0.7060(4) 0.4918(4) 0.0433(19) Uani 1 1 d . . . . .
H26A H 0.3830 0.6608 0.5040 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.4228 0.7274 0.5319 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.4143 0.7065 0.4518 0.065 Uiso 1 1 calc GR . . . .
C28 C 0.1896(4) 0.7370(4) 0.2861(4) 0.0345(16) Uani 1 1 d . . . . .
C360 C 0.3711(4) 0.5083(4) 0.7531(4) 0.0328(15) Uani 1 1 d . . . . .
C363 C 0.2874(3) 0.5098(4) 0.7278(4) 0.0345(15) Uani 1 1 d . . . . .
H36A H 0.2746 0.5274 0.6802 0.052 Uiso 1 1 calc GR . . . .
H36B H 0.2671 0.5375 0.7592 0.052 Uiso 1 1 calc GR . . . .
H36C H 0.2686 0.4654 0.7282 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.1762(4) 0.6692(4) 0.2789(4) 0.0362(16) Uani 1 1 d . . . . .
H29 H 0.1452 0.6532 0.2378 0.043 Uiso 1 1 calc R . . . .
C22 C 0.1802(4) 0.5286(5) 0.2503(4) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.1853 0.5500 0.2087 0.057 Uiso 1 1 calc R . . . .
C62 C 0.2094(5) 0.3417(4) 0.3624(5) 0.048(2) Uani 1 1 d . . . . .
H62A H 0.2183 0.3345 0.3156 0.071 Uiso 1 1 calc GR . . . .
H62B H 0.1987 0.2999 0.3821 0.071 Uiso 1 1 calc GR . . . .
H62C H 0.2517 0.3611 0.3927 0.071 Uiso 1 1 calc GR . . . .
C60 C 0.1453(4) 0.3884(4) 0.3572(4) 0.0390(17) Uani 1 1 d . . . . .
H60 H 0.1384 0.3961 0.4057 0.047 Uiso 1 1 calc R . . . .
C72 C 0.3757(4) 0.5278(4) 0.3139(4) 0.045(2) Uani 1 1 d . . . . .
H72A H 0.3654 0.5611 0.3463 0.067 Uiso 1 1 calc GR . . . .
H72B H 0.3486 0.5374 0.2665 0.067 Uiso 1 1 calc GR . . . .
H72C H 0.4267 0.5281 0.3145 0.067 Uiso 1 1 calc GR . . . .
C180 C 0.1074(4) 0.4053(4) 0.8086(3) 0.0391(16) Uani 1 1 d D U . . .
C163 C 0.2222(5) 0.2400(4) 0.6635(4) 0.048(2) Uani 1 1 d . . . . .
H16G H 0.2536 0.2534 0.7077 0.072 Uiso 1 1 calc GR . . . .
H16H H 0.2438 0.2034 0.6435 0.072 Uiso 1 1 calc GR . . . .
H16I H 0.1760 0.2265 0.6721 0.072 Uiso 1 1 calc GR . . . .
C52 C 0.0785(4) 0.7271(4) 0.4810(5) 0.0443(19) Uani 1 1 d . . . . .
H52A H 0.0279 0.7324 0.4808 0.066 Uiso 1 1 calc GR . . . .
H52B H 0.0922 0.7587 0.4487 0.066 Uiso 1 1 calc GR . . . .
H52C H 0.1069 0.7347 0.5283 0.066 Uiso 1 1 calc GR . . . .
C362 C 0.4030(4) 0.5769(4) 0.7468(4) 0.0398(17) Uani 1 1 d . . . . .
H36D H 0.4548 0.5753 0.7637 0.060 Uiso 1 1 calc GR . . . .
H36E H 0.3828 0.6082 0.7749 0.060 Uiso 1 1 calc GR . . . .
H36F H 0.3916 0.5907 0.6977 0.060 Uiso 1 1 calc GR . . . .
C280 C 0.1555(4) 0.7874(4) 0.2288(4) 0.0419(18) Uani 1 1 d . . . . .
C261 C 0.2798(4) 0.7368(5) 0.5345(4) 0.047(2) Uani 1 1 d . . . . .
H26D H 0.2316 0.7548 0.5207 0.071 Uiso 1 1 calc GR . . . .
H26E H 0.3066 0.7608 0.5751 0.071 Uiso 1 1 calc GR . . . .
H26F H 0.2772 0.6906 0.5466 0.071 Uiso 1 1 calc GR . . . .
C380 C 0.5158(4) 0.2955(4) 0.7394(4) 0.0446(17) Uani 1 1 d D U . . .
C61 C 0.0754(4) 0.3600(5) 0.3133(5) 0.055(2) Uani 1 1 d . . . . .
H61A H 0.0375 0.3927 0.3088 0.083 Uiso 1 1 calc GR . . . .
H61B H 0.0620 0.3211 0.3365 0.083 Uiso 1 1 calc GR . . . .
H61C H 0.0821 0.3482 0.2667 0.083 Uiso 1 1 calc GR . . . .
C361 C 0.3880(5) 0.4886(4) 0.8328(4) 0.0473(19) Uani 1 1 d . . . . .
H36G H 0.3682 0.4453 0.8379 0.071 Uiso 1 1 calc GR . . . .
H36H H 0.3667 0.5206 0.8592 0.071 Uiso 1 1 calc GR . . . .
H36I H 0.4397 0.4877 0.8508 0.071 Uiso 1 1 calc GR . . . .
C71 C 0.3645(4) 0.4058(5) 0.2849(4) 0.050(2) Uani 1 1 d . . . . .
H71A H 0.4129 0.4086 0.2767 0.075 Uiso 1 1 calc GR . . . .
H71B H 0.3298 0.4118 0.2406 0.075 Uiso 1 1 calc GR . . . .
H71C H 0.3576 0.3630 0.3045 0.075 Uiso 1 1 calc GR . . . .
C263 C 0.3366(5) 0.8177(4) 0.4642(5) 0.053(2) Uani 1 1 d . . . . .
H26G H 0.3593 0.8228 0.4244 0.080 Uiso 1 1 calc GR . . . .
H26H H 0.3692 0.8328 0.5070 0.080 Uiso 1 1 calc GR . . . .
H26I H 0.2927 0.8435 0.4561 0.080 Uiso 1 1 calc GR . . . .
C283 C 0.0895(5) 0.7579(5) 0.1765(5) 0.057(2) Uani 1 1 d . . . . .
H28A H 0.1045 0.7199 0.1530 0.085 Uiso 1 1 calc GR . . . .
H28B H 0.0692 0.7909 0.1415 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.0535 0.7446 0.2021 0.085 Uiso 1 1 calc GR . . . .
C282 C 0.2118(5) 0.8079(5) 0.1876(5) 0.064(3) Uani 1 1 d . . . . .
H28D H 0.2544 0.8240 0.2203 0.096 Uiso 1 1 calc GR . . . .
H28E H 0.1923 0.8424 0.1543 0.096 Uiso 1 1 calc GR . . . .
H28F H 0.2245 0.7701 0.1622 0.096 Uiso 1 1 calc GR . . . .
C281 C 0.1295(5) 0.8482(4) 0.2623(5) 0.060(3) Uani 1 1 d . . . . .
H28G H 0.0931 0.8353 0.2877 0.091 Uiso 1 1 calc GR . . . .
H28H H 0.1091 0.8796 0.2256 0.091 Uiso 1 1 calc GR . . . .
H28I H 0.1697 0.8683 0.2949 0.091 Uiso 1 1 calc GR . . . .
C500 C 0.3848(7) 0.2493(7) 0.4397(7) 0.093(4) Uani 1 1 d . . . . .
H50A H 0.3462 0.2354 0.4010 0.140 Uiso 1 1 calc GR . . . .
H50B H 0.4204 0.2736 0.4212 0.140 Uiso 1 1 calc GR . . . .
H50C H 0.3654 0.2774 0.4714 0.140 Uiso 1 1 calc GR . . . .
C185 C 0.1232(8) 0.3393(6) 0.8456(7) 0.052(3) Uani 0.633(12) 1 d D U P A 1
H18A H 0.0920 0.3058 0.8193 0.077 Uiso 0.633(12) 1 calc GR . P A 1
H18B H 0.1147 0.3424 0.8930 0.077 Uiso 0.633(12) 1 calc GR . P A 1
H18C H 0.1730 0.3274 0.8483 0.077 Uiso 0.633(12) 1 calc GR . P A 1
C383 C 0.5943(6) 0.2946(9) 0.7339(10) 0.053(4) Uani 0.574(13) 1 d D U P B 1
H38A H 0.5973 0.3033 0.6855 0.079 Uiso 0.574(13) 1 calc GR . P B 1
H38B H 0.6150 0.2517 0.7483 0.079 Uiso 0.574(13) 1 calc GR . P B 1
H38C H 0.6207 0.3283 0.7646 0.079 Uiso 0.574(13) 1 calc GR . P B 1
C183 C 0.0271(6) 0.4237(7) 0.8067(7) 0.048(3) Uani 0.633(12) 1 d D U P A 1
H18D H 0.0156 0.4654 0.7824 0.072 Uiso 0.633(12) 1 calc GR . P A 1
H18E H 0.0202 0.4274 0.8546 0.072 Uiso 0.633(12) 1 calc GR . P A 1
H18F H -0.0042 0.3895 0.7819 0.072 Uiso 0.633(12) 1 calc GR . P A 1
C502 C 0.3722(8) 0.1399(7) 0.5026(8) 0.100(4) Uani 1 1 d . . . . .
H50D H 0.3380 0.1245 0.4603 0.120 Uiso 1 1 calc R . . . .
H50E H 0.3443 0.1629 0.5321 0.120 Uiso 1 1 calc R . . . .
C501 C 0.4199(8) 0.1887(7) 0.4800(8) 0.099(4) Uani 1 1 d . . . . .
H50F H 0.4475 0.1659 0.4501 0.119 Uiso 1 1 calc R . . . .
H50G H 0.4544 0.2040 0.5221 0.119 Uiso 1 1 calc R . . . .
C503 C 0.4052(11) 0.0812(8) 0.5421(10) 0.131(6) Uani 1 1 d . . . . .
H50H H 0.4387 0.0959 0.5852 0.158 Uiso 1 1 calc R . . . .
H50I H 0.4333 0.0577 0.5132 0.158 Uiso 1 1 calc R . . . .
C181 C 0.1523(8) 0.4604(7) 0.8545(6) 0.053(4) Uani 0.633(12) 1 d D U P A 1
H18G H 0.2032 0.4513 0.8598 0.079 Uiso 0.633(12) 1 calc GR . P A 1
H18H H 0.1406 0.4614 0.9007 0.079 Uiso 0.633(12) 1 calc GR . P A 1
H18I H 0.1409 0.5028 0.8315 0.079 Uiso 0.633(12) 1 calc GR . P A 1
C385 C 0.4788(8) 0.2327(7) 0.6989(9) 0.061(4) Uani 0.574(13) 1 d D U P B 1
H38D H 0.4284 0.2317 0.7011 0.092 Uiso 0.574(13) 1 calc GR . P B 1
H38E H 0.5025 0.1933 0.7207 0.092 Uiso 0.574(13) 1 calc GR . P B 1
H38F H 0.4826 0.2347 0.6499 0.092 Uiso 0.574(13) 1 calc GR . P B 1
C381 C 0.5084(9) 0.2847(8) 0.8158(7) 0.061(4) Uani 0.574(13) 1 d D U P B 1
H38G H 0.5294 0.3218 0.8447 0.092 Uiso 0.574(13) 1 calc GR . P B 1
H38H H 0.5332 0.2445 0.8342 0.092 Uiso 0.574(13) 1 calc GR . P B 1
H38I H 0.4579 0.2811 0.8168 0.092 Uiso 0.574(13) 1 calc GR . P B 1
C505 C 0.3862(12) -0.0230(12) 0.6007(11) 0.176(9) Uani 1 1 d . . . . .
H50J H 0.4133 -0.0469 0.5719 0.264 Uiso 1 1 calc GR . . . .
H50K H 0.3494 -0.0515 0.6118 0.264 Uiso 1 1 calc GR . . . .
H50L H 0.4184 -0.0088 0.6441 0.264 Uiso 1 1 calc GR . . . .
C504 C 0.3527(15) 0.0340(11) 0.5623(13) 0.194(11) Uani 1 1 d . . . . .
H50M H 0.3247 0.0573 0.5914 0.233 Uiso 1 1 calc R . . . .
H50N H 0.3192 0.0191 0.5193 0.233 Uiso 1 1 calc R . . . .
C184 C 0.0669(12) 0.3401(9) 0.8139(12) 0.052(5) Uani 0.367(12) 1 d D U P A 2
H18J H 0.0200 0.3417 0.7820 0.077 Uiso 0.367(12) 1 calc GR . P A 2
H18K H 0.0611 0.3343 0.8620 0.077 Uiso 0.367(12) 1 calc GR . P A 2
H18L H 0.0943 0.3035 0.8012 0.077 Uiso 0.367(12) 1 calc GR . P A 2
C182 C 0.0645(14) 0.4638(9) 0.8247(12) 0.053(5) Uani 0.367(12) 1 d D U P A 2
H18M H 0.0928 0.5037 0.8254 0.080 Uiso 0.367(12) 1 calc GR . P A 2
H18N H 0.0527 0.4577 0.8704 0.080 Uiso 0.367(12) 1 calc GR . P A 2
H18O H 0.0205 0.4676 0.7885 0.080 Uiso 0.367(12) 1 calc GR . P A 2
C186 C 0.1823(9) 0.3996(14) 0.8605(11) 0.054(5) Uani 0.367(12) 1 d D U P A 2
H18P H 0.2014 0.3556 0.8575 0.081 Uiso 0.367(12) 1 calc GR . P A 2
H18Q H 0.1772 0.4078 0.9083 0.081 Uiso 0.367(12) 1 calc GR . P A 2
H18R H 0.2150 0.4317 0.8478 0.081 Uiso 0.367(12) 1 calc GR . P A 2
C384 C 0.5699(13) 0.2682(13) 0.6983(13) 0.061(5) Uani 0.426(13) 1 d D U P B 2
H38J H 0.5441 0.2444 0.6571 0.091 Uiso 0.426(13) 1 calc GR . P B 2
H38K H 0.6031 0.2386 0.7285 0.091 Uiso 0.426(13) 1 calc GR . P B 2
H38L H 0.5964 0.3044 0.6835 0.091 Uiso 0.426(13) 1 calc GR . P B 2
C382 C 0.5679(12) 0.3204(11) 0.8091(10) 0.069(6) Uani 0.426(13) 1 d D U P B 2
H38M H 0.5950 0.3582 0.7984 0.103 Uiso 0.426(13) 1 calc GR . P B 2
H38N H 0.6010 0.2854 0.8288 0.103 Uiso 0.426(13) 1 calc GR . P B 2
H38O H 0.5400 0.3331 0.8432 0.103 Uiso 0.426(13) 1 calc GR . P B 2
C386 C 0.4656(11) 0.2442(10) 0.7591(14) 0.068(6) Uani 0.426(13) 1 d D U P B 2
H38P H 0.4370 0.2642 0.7892 0.102 Uiso 0.426(13) 1 calc GR . P B 2
H38Q H 0.4937 0.2082 0.7843 0.102 Uiso 0.426(13) 1 calc GR . P B 2
H38R H 0.4341 0.2274 0.7166 0.102 Uiso 0.426(13) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce01 O1 2.349(4) . ?
Ce01 O3 2.277(4) . ?
Ce01 O2 2.283(5) . ?
Ce01 C11 2.747(6) . ?
Ce01 C21 2.694(6) . ?
Ce01 C31 2.785(7) . ?
O1 C15 1.325(7) . ?
O3 C35 1.323(7) . ?
O2 C25 1.300(8) . ?
N1 C11 1.365(8) . ?
N1 C12 1.396(8) . ?
N1 C14 1.434(8) . ?
N6 C34 1.434(8) . ?
N6 C32 1.399(8) . ?
N6 C31 1.368(8) . ?
N3 C21 1.448(9) . ?
N3 C24 1.410(9) . ?
N3 C22 1.392(9) . ?
N2 C11 1.366(8) . ?
N2 C13 1.381(8) . ?
N2 C50 1.453(8) . ?
N5 C33 1.391(8) . ?
N5 C31 1.360(8) . ?
N5 C70 1.482(8) . ?
N4 C21 1.323(9) . ?
N4 C23 1.357(9) . ?
N4 C60 1.503(10) . ?
C35 C36 1.427(9) . ?
C35 C34 1.395(9) . ?
C15 C16 1.430(9) . ?
C15 C14 1.415(9) . ?
C36 C37 1.399(9) . ?
C36 C360 1.549(9) . ?
C34 C39 1.397(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.327(9) . ?
C26 C25 1.421(10) . ?
C26 C260 1.558(9) . ?
C26 C27 1.373(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.325(9) . ?
C13 H13 0.9300 . ?
C33 H33 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.373(9) . ?
C16 C160 1.527(9) . ?
C16 C17 1.389(9) . ?
C160 C162 1.533(10) . ?
C160 C161 1.551(9) . ?
C160 C163 1.527(10) . ?
C25 C24 1.393(9) . ?
C19 H19 0.9300 . ?
C19 C14 1.388(9) . ?
C19 C18 1.385(9) . ?
C24 C29 1.410(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(9) . ?
C38 C37 1.381(9) . ?
C38 C380 1.527(8) . ?
C37 H37 0.9300 . ?
C162 H16A 0.9600 . ?
C162 H16B 0.9600 . ?
C162 H16C 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.520(9) . ?
C50 C52 1.520(10) . ?
C260 C262 1.545(10) . ?
C260 C261 1.534(11) . ?
C260 C263 1.541(11) . ?
C18 C180 1.533(8) . ?
C23 H23 0.9300 . ?
C23 C22 1.395(12) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C72 1.520(10) . ?
C70 C71 1.511(11) . ?
C161 H16D 0.9600 . ?
C161 H16E 0.9600 . ?
C161 H16F 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.399(10) . ?
C262 H26A 0.9600 . ?
C262 H26B 0.9600 . ?
C262 H26C 0.9600 . ?
C28 C29 1.384(10) . ?
C28 C280 1.527(10) . ?
C360 C363 1.544(9) . ?
C360 C362 1.519(10) . ?
C360 C361 1.543(10) . ?
C363 H36A 0.9600 . ?
C363 H36B 0.9600 . ?
C363 H36C 0.9600 . ?
C29 H29 0.9300 . ?
C22 H22 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C62 C60 1.515(11) . ?
C60 H60 0.9800 . ?
C60 C61 1.512(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C180 C185 1.503(11) . ?
C180 C183 1.552(11) . ?
C180 C181 1.544(11) . ?
C180 C184 1.530(13) . ?
C180 C182 1.496(13) . ?
C180 C186 1.542(13) . ?
C163 H16G 0.9600 . ?
C163 H16H 0.9600 . ?
C163 H16I 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C362 H36D 0.9600 . ?
C362 H36E 0.9600 . ?
C362 H36F 0.9600 . ?
C280 C283 1.535(12) . ?
C280 C282 1.515(11) . ?
C280 C281 1.511(12) . ?
C261 H26D 0.9600 . ?
C261 H26E 0.9600 . ?
C261 H26F 0.9600 . ?
C380 C383 1.507(11) . ?
C380 C385 1.564(12) . ?
C380 C381 1.519(11) . ?
C380 C384 1.522(13) . ?
C380 C382 1.558(13) . ?
C380 C386 1.504(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C361 H36G 0.9600 . ?
C361 H36H 0.9600 . ?
C361 H36I 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C263 H26G 0.9600 . ?
C263 H26H 0.9600 . ?
C263 H26I 0.9600 . ?
C283 H28A 0.9600 . ?
C283 H28B 0.9600 . ?
C283 H28C 0.9600 . ?
C282 H28D 0.9600 . ?
C282 H28E 0.9600 . ?
C282 H28F 0.9600 . ?
C281 H28G 0.9600 . ?
C281 H28H 0.9600 . ?
C281 H28I 0.9600 . ?
C500 H50A 0.9600 . ?
C500 H50B 0.9600 . ?
C500 H50C 0.9600 . ?
C500 C501 1.514(17) . ?
C185 H18A 0.9600 . ?
C185 H18B 0.9600 . ?
C185 H18C 0.9600 . ?
C383 H38A 0.9600 . ?
C383 H38B 0.9600 . ?
C383 H38C 0.9600 . ?
C183 H18D 0.9600 . ?
C183 H18E 0.9600 . ?
C183 H18F 0.9600 . ?
C502 H50D 0.9700 . ?
C502 H50E 0.9700 . ?
C502 C501 1.459(18) . ?
C502 C503 1.46(2) . ?
C501 H50F 0.9700 . ?
C501 H50G 0.9700 . ?
C503 H50H 0.9700 . ?
C503 H50I 0.9700 . ?
C503 C504 1.48(2) . ?
C181 H18G 0.9600 . ?
C181 H18H 0.9600 . ?
C181 H18I 0.9600 . ?
C385 H38D 0.9600 . ?
C385 H38E 0.9600 . ?
C385 H38F 0.9600 . ?
C381 H38G 0.9600 . ?
C381 H38H 0.9600 . ?
C381 H38I 0.9600 . ?
C505 H50J 0.9600 . ?
C505 H50K 0.9600 . ?
C505 H50L 0.9600 . ?
C505 C504 1.43(2) . ?
C504 H50M 0.9700 . ?
C504 H50N 0.9700 . ?
C184 H18J 0.9600 . ?
C184 H18K 0.9600 . ?
C184 H18L 0.9600 . ?
C182 H18M 0.9600 . ?
C182 H18N 0.9600 . ?
C182 H18O 0.9600 . ?
C186 H18P 0.9600 . ?
C186 H18Q 0.9600 . ?
C186 H18R 0.9600 . ?
C384 H38J 0.9600 . ?
C384 H38K 0.9600 . ?
C384 H38L 0.9600 . ?
C382 H38M 0.9600 . ?
C382 H38N 0.9600 . ?
C382 H38O 0.9600 . ?
C386 H38P 0.9600 . ?
C386 H38Q 0.9600 . ?
C386 H38R 0.9600 . ?

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
_geom_angle_publ_flag
O1 Ce01 C11 68.68(16) . . ?
O1 Ce01 C21 90.11(17) . . ?
O1 Ce01 C31 105.02(17) . . ?
O3 Ce01 O1 107.42(15) . . ?
O3 Ce01 O2 97.45(16) . . ?
O3 Ce01 C11 114.77(17) . . ?
O3 Ce01 C21 154.70(18) . . ?
O3 Ce01 C31 69.66(17) . . ?
O2 Ce01 O1 154.05(15) . . ?
O2 Ce01 C11 94.47(18) . . ?
O2 Ce01 C21 69.09(18) . . ?
O2 Ce01 C31 90.29(18) . . ?
C11 Ce01 C31 172.93(18) . . ?
C21 Ce01 C11 88.28(18) . . ?
C21 Ce01 C31 88.53(18) . . ?
C15 O1 Ce01 126.2(4) . . ?
C35 O3 Ce01 130.5(4) . . ?
C25 O2 Ce01 147.2(5) . . ?
C11 N1 C12 110.7(5) . . ?
C11 N1 C14 127.3(5) . . ?
C12 N1 C14 122.1(5) . . ?
C32 N6 C34 121.7(5) . . ?
C31 N6 C34 126.7(5) . . ?
C31 N6 C32 111.5(5) . . ?
C24 N3 C21 126.6(5) . . ?
C22 N3 C21 109.8(6) . . ?
C22 N3 C24 123.5(6) . . ?
C11 N2 C13 111.5(5) . . ?
C11 N2 C50 123.8(5) . . ?
C13 N2 C50 124.6(5) . . ?
C33 N5 C70 123.6(5) . . ?
C31 N5 C33 112.4(5) . . ?
C31 N5 C70 124.0(5) . . ?
N1 C11 Ce01 118.7(4) . . ?
N1 C11 N2 103.6(5) . . ?
N2 C11 Ce01 133.8(4) . . ?
C21 N4 C23 117.3(7) . . ?
C21 N4 C60 120.6(6) . . ?
C23 N4 C60 122.1(6) . . ?
O3 C35 C36 121.8(6) . . ?
O3 C35 C34 120.8(6) . . ?
C34 C35 C36 117.4(5) . . ?
O1 C15 C16 123.3(6) . . ?
O1 C15 C14 120.2(6) . . ?
C14 C15 C16 116.5(6) . . ?
C35 C36 C360 120.7(6) . . ?
C37 C36 C35 117.8(6) . . ?
C37 C36 C360 121.5(6) . . ?
C35 C34 N6 121.0(5) . . ?
C35 C34 C39 122.0(6) . . ?
C39 C34 N6 116.9(6) . . ?
N1 C12 H12 126.4 . . ?
C13 C12 N1 107.2(6) . . ?
C13 C12 H12 126.4 . . ?
N3 C21 Ce01 121.8(4) . . ?
N4 C21 Ce01 130.0(5) . . ?
N4 C21 N3 101.3(5) . . ?
C25 C26 C260 120.6(6) . . ?
C27 C26 C25 119.6(6) . . ?
C27 C26 C260 119.6(6) . . ?
N6 C32 H32 126.6 . . ?
C33 C32 N6 106.9(6) . . ?
C33 C32 H32 126.6 . . ?
N2 C13 H13 126.5 . . ?
C12 C13 N2 107.0(6) . . ?
C12 C13 H13 126.5 . . ?
N5 C33 H33 126.7 . . ?
C32 C33 N5 106.7(6) . . ?
C32 C33 H33 126.7 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.3(6) . . ?
C38 C39 H39 119.4 . . ?
C15 C16 C160 120.2(6) . . ?
C17 C16 C15 118.3(6) . . ?
C17 C16 C160 121.5(6) . . ?
C16 C160 C162 111.3(6) . . ?
C16 C160 C161 109.7(5) . . ?
C162 C160 C161 109.0(6) . . ?
C163 C160 C16 112.2(6) . . ?
C163 C160 C162 107.4(6) . . ?
C163 C160 C161 107.0(6) . . ?
N6 C31 Ce01 117.7(4) . . ?
N5 C31 Ce01 134.0(4) . . ?
N5 C31 N6 102.6(5) . . ?
O2 C25 C26 123.1(6) . . ?
O2 C25 C24 119.9(7) . . ?
C24 C25 C26 117.0(6) . . ?
C14 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C14 121.5(6) . . ?
N3 C24 C29 116.0(6) . . ?
C25 C24 N3 122.3(6) . . ?
C25 C24 C29 121.7(6) . . ?
C16 C17 H17 117.5 . . ?
C16 C17 C18 125.0(6) . . ?
C18 C17 H17 117.5 . . ?
C39 C38 C37 116.9(6) . . ?
C39 C38 C380 121.3(6) . . ?
C37 C38 C380 121.8(6) . . ?
C36 C37 H37 117.7 . . ?
C38 C37 C36 124.5(6) . . ?
C38 C37 H37 117.7 . . ?
C160 C162 H16A 109.5 . . ?
C160 C162 H16B 109.5 . . ?
C160 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
N2 C50 H50 108.0 . . ?
N2 C50 C51 110.6(5) . . ?
N2 C50 C52 111.8(6) . . ?
C51 C50 H50 108.0 . . ?
C51 C50 C52 110.4(6) . . ?
C52 C50 H50 108.0 . . ?
C15 C14 N1 119.8(6) . . ?
C19 C14 N1 117.9(6) . . ?
C19 C14 C15 122.3(6) . . ?
C262 C260 C26 111.0(6) . . ?
C261 C260 C26 109.7(6) . . ?
C261 C260 C262 108.5(6) . . ?
C261 C260 C263 108.6(7) . . ?
C263 C260 C26 112.0(6) . . ?
C263 C260 C262 106.8(6) . . ?
C19 C18 C17 116.0(6) . . ?
C19 C18 C180 121.2(6) . . ?
C17 C18 C180 122.7(6) . . ?
N4 C23 H23 127.6 . . ?
N4 C23 C22 104.7(6) . . ?
C22 C23 H23 127.6 . . ?
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 . . ?
N5 C70 H70 108.3 . . ?
N5 C70 C72 109.2(6) . . ?
N5 C70 C71 110.8(6) . . ?
C72 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C71 C70 C72 111.8(6) . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
C160 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C26 C27 H27 118.0 . . ?
C26 C27 C28 124.0(7) . . ?
C28 C27 H27 118.0 . . ?
C260 C262 H26A 109.5 . . ?
C260 C262 H26B 109.5 . . ?
C260 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C27 C28 C280 121.0(7) . . ?
C29 C28 C27 116.2(6) . . ?
C29 C28 C280 122.7(7) . . ?
C363 C360 C36 109.8(5) . . ?
C362 C360 C36 109.6(6) . . ?
C362 C360 C363 110.7(6) . . ?
C362 C360 C361 108.2(6) . . ?
C361 C360 C36 111.5(6) . . ?
C361 C360 C363 107.0(6) . . ?
C360 C363 H36A 109.5 . . ?
C360 C363 H36B 109.5 . . ?
C360 C363 H36C 109.5 . . ?
H36A C363 H36B 109.5 . . ?
H36A C363 H36C 109.5 . . ?
H36B C363 H36C 109.5 . . ?
C24 C29 H29 119.4 . . ?
C28 C29 C24 121.2(7) . . ?
C28 C29 H29 119.4 . . ?
N3 C22 C23 106.9(7) . . ?
N3 C22 H22 126.6 . . ?
C23 C22 H22 126.6 . . ?
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 . . ?
N4 C60 C62 110.1(6) . . ?
N4 C60 H60 107.9 . . ?
N4 C60 C61 110.0(7) . . ?
C62 C60 H60 107.9 . . ?
C61 C60 C62 112.9(7) . . ?
C61 C60 H60 107.9 . . ?
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 . . ?
C18 C180 C183 110.2(7) . . ?
C18 C180 C181 109.1(7) . . ?
C18 C180 C186 106.6(10) . . ?
C185 C180 C18 114.7(7) . . ?
C185 C180 C183 108.1(8) . . ?
C185 C180 C181 109.6(8) . . ?
C181 C180 C183 104.6(8) . . ?
C184 C180 C18 106.6(10) . . ?
C184 C180 C186 107.0(12) . . ?
C182 C180 C18 112.7(10) . . ?
C182 C180 C184 110.9(12) . . ?
C182 C180 C186 112.7(15) . . ?
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 . . ?
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 . . ?
C360 C362 H36D 109.5 . . ?
C360 C362 H36E 109.5 . . ?
C360 C362 H36F 109.5 . . ?
H36D C362 H36E 109.5 . . ?
H36D C362 H36F 109.5 . . ?
H36E C362 H36F 109.5 . . ?
C28 C280 C283 111.6(7) . . ?
C282 C280 C28 108.8(6) . . ?
C282 C280 C283 108.8(8) . . ?
C281 C280 C28 110.7(7) . . ?
C281 C280 C283 107.3(7) . . ?
C281 C280 C282 109.5(8) . . ?
C260 C261 H26D 109.5 . . ?
C260 C261 H26E 109.5 . . ?
C260 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C38 C380 C385 107.3(7) . . ?
C38 C380 C382 107.0(10) . . ?
C383 C380 C38 111.5(8) . . ?
C383 C380 C385 107.1(10) . . ?
C383 C380 C381 111.5(9) . . ?
C381 C380 C38 114.9(8) . . ?
C381 C380 C385 103.8(10) . . ?
C384 C380 C38 111.4(10) . . ?
C384 C380 C382 101.2(15) . . ?
C386 C380 C38 113.3(10) . . ?
C386 C380 C384 114.5(15) . . ?
C386 C380 C382 108.4(13) . . ?
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 . . ?
C360 C361 H36G 109.5 . . ?
C360 C361 H36H 109.5 . . ?
C360 C361 H36I 109.5 . . ?
H36G C361 H36H 109.5 . . ?
H36G C361 H36I 109.5 . . ?
H36H C361 H36I 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C260 C263 H26G 109.5 . . ?
C260 C263 H26H 109.5 . . ?
C260 C263 H26I 109.5 . . ?
H26G C263 H26H 109.5 . . ?
H26G C263 H26I 109.5 . . ?
H26H C263 H26I 109.5 . . ?
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 . . ?
C280 C282 H28D 109.5 . . ?
C280 C282 H28E 109.5 . . ?
C280 C282 H28F 109.5 . . ?
H28D C282 H28E 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
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 . . ?
H50A C500 H50B 109.5 . . ?
H50A C500 H50C 109.5 . . ?
H50B C500 H50C 109.5 . . ?
C501 C500 H50A 109.5 . . ?
C501 C500 H50B 109.5 . . ?
C501 C500 H50C 109.5 . . ?
C180 C185 H18A 109.5 . . ?
C180 C185 H18B 109.5 . . ?
C180 C185 H18C 109.5 . . ?
H18A C185 H18B 109.5 . . ?
H18A C185 H18C 109.5 . . ?
H18B C185 H18C 109.5 . . ?
C380 C383 H38A 109.5 . . ?
C380 C383 H38B 109.5 . . ?
C380 C383 H38C 109.5 . . ?
H38A C383 H38B 109.5 . . ?
H38A C383 H38C 109.5 . . ?
H38B C383 H38C 109.5 . . ?
C180 C183 H18D 109.5 . . ?
C180 C183 H18E 109.5 . . ?
C180 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
H50D C502 H50E 107.1 . . ?
C501 C502 H50D 107.7 . . ?
C501 C502 H50E 107.7 . . ?
C501 C502 C503 118.3(14) . . ?
C503 C502 H50D 107.7 . . ?
C503 C502 H50E 107.7 . . ?
C500 C501 H50F 107.9 . . ?
C500 C501 H50G 107.9 . . ?
C502 C501 C500 117.5(13) . . ?
C502 C501 H50F 107.9 . . ?
C502 C501 H50G 107.9 . . ?
H50F C501 H50G 107.2 . . ?
C502 C503 H50H 108.6 . . ?
C502 C503 H50I 108.6 . . ?
C502 C503 C504 114.7(18) . . ?
H50H C503 H50I 107.6 . . ?
C504 C503 H50H 108.6 . . ?
C504 C503 H50I 108.6 . . ?
C180 C181 H18G 109.5 . . ?
C180 C181 H18H 109.5 . . ?
C180 C181 H18I 109.5 . . ?
H18G C181 H18H 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C380 C385 H38D 109.5 . . ?
C380 C385 H38E 109.5 . . ?
C380 C385 H38F 109.5 . . ?
H38D C385 H38E 109.5 . . ?
H38D C385 H38F 109.5 . . ?
H38E C385 H38F 109.5 . . ?
C380 C381 H38G 109.5 . . ?
C380 C381 H38H 109.5 . . ?
C380 C381 H38I 109.5 . . ?
H38G C381 H38H 109.5 . . ?
H38G C381 H38I 109.5 . . ?
H38H C381 H38I 109.5 . . ?
H50J C505 H50K 109.5 . . ?
H50J C505 H50L 109.5 . . ?
H50K C505 H50L 109.5 . . ?
C504 C505 H50J 109.5 . . ?
C504 C505 H50K 109.5 . . ?
C504 C505 H50L 109.5 . . ?
C503 C504 H50M 108.8 . . ?
C503 C504 H50N 108.8 . . ?
C505 C504 C503 114(2) . . ?
C505 C504 H50M 108.8 . . ?
C505 C504 H50N 108.8 . . ?
H50M C504 H50N 107.7 . . ?
C180 C184 H18J 109.5 . . ?
C180 C184 H18K 109.5 . . ?
C180 C184 H18L 109.5 . . ?
H18J C184 H18K 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C180 C182 H18M 109.5 . . ?
C180 C182 H18N 109.5 . . ?
C180 C182 H18O 109.5 . . ?
H18M C182 H18N 109.5 . . ?
H18M C182 H18O 109.5 . . ?
H18N C182 H18O 109.5 . . ?
C180 C186 H18P 109.5 . . ?
C180 C186 H18Q 109.5 . . ?
C180 C186 H18R 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
C380 C384 H38J 109.5 . . ?
C380 C384 H38K 109.5 . . ?
C380 C384 H38L 109.5 . . ?
H38J C384 H38K 109.5 . . ?
H38J C384 H38L 109.5 . . ?
H38K C384 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 C386 H38P 109.5 . . ?
C380 C386 H38Q 109.5 . . ?
C380 C386 H38R 109.5 . . ?
H38P C386 H38Q 109.5 . . ?
H38P C386 H38R 109.5 . . ?
H38Q C386 H38R 109.5 . . ?

_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.871

# start Validation Reply Form
_vrf_PLAT973_p17049_077_mono_sq  
;
PROBLEM: Check Calcd Positive Resid. Density on      Ce01       2.72 eA-3  
RESPONSE: Cerium is a heavy metal therefore residual density could be expected, 
therefore this is not seen as a serious problem
;
_vrf_PLAT097_p17049_077_mono_sq  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.47 eA-3  
RESPONSE: This alert refers to q peaks that are not 
assigned to any element around cerium.
This residual density is likely not from unaccounted atom types.
;
_vrf_PLAT910_p17049_077_mono_sq  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: No. of reflections / No. of parameters = 20.6
Therefore this is not seen as a serious problem.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po17005
_audit_block_doi                 10.5072/ccdc.csd.cc20q0nf
_database_code_depnum_ccdc_archive 'CCDC 1868204'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;

#===============================================================================

# start Validation Reply Form 
_vrf_PLAT910_po17005             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 12 Note 
RESPONSE: Due to the L-shape of the beamstop on the device more reflections
	than usual are absorbed by the beamstop.
;
# end Validation Reply Form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H102 Br4 Ce2 Li2 N6 O4'
_chemical_formula_structural     ?
_chemical_formula_sum            'C60 H102 Br4 Ce2 Li2 N6 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1585.20
_chemical_compound_source        'see text'

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'
Br Br -0.2901 2.4595 ' 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'
Li Li -0.0003 0.0001 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.2409(5)
_cell_length_b                   11.4341(6)
_cell_length_c                   15.3361(9)
_cell_angle_alpha                88.292(5)
_cell_angle_beta                 77.751(4)
_cell_angle_gamma                64.883(5)
_cell_volume                     1740.08(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    120
_cell_measurement_reflns_used    14959
_cell_measurement_theta_min      3.2220
_cell_measurement_theta_max      29.0700
_cell_special_details            
;
;

_exptl_crystal_description       rhombus
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.072
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             798
_exptl_absorpt_coefficient_mu    3.632
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  13.00   1.00   21.90    --   -9.43 -38.00  30.00   95
  2  ω     18.00  64.00   1.00   21.90    --   -9.43-154.00 145.00   46
  3  ω    -16.00  81.00   1.00   21.90    --   10.84  57.00  60.00   97
  4  ω     -1.00  63.00   1.00   21.90    --   10.84-121.00 -55.00   64
  5  ω    -62.00  33.00   1.00   21.90    --   10.84 -38.00 150.00   95
  6  ω     11.00  75.00   1.00   21.90    --   10.84-140.00 170.69   64
  7  ω    -59.00  37.00   1.00   21.90    --   10.84 -57.00 -90.00   96
  8  ω    -32.00  63.00   1.00   21.90    --   -9.43  38.00  30.00   95
  9  ω    -20.00  28.00   1.00   21.90    --   -9.43 -99.00  90.00   48
 10  ω    -16.00  81.00   1.00   21.90    --   10.84  57.00 -60.00   97
;
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega-rotation '
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1574

# number of measured reflections (redundant set)
_diffrn_reflns_number            35056
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7104
# number of observed reflections (> n sig(I))
_reflns_number_gt                6262
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015), OLEX2 (Dolomanov, 2009)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0220P)²+1.5753P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7104
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0531
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.091

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce Uani 0.96441(2) 0.50129(2) 0.65803(2) 1.000 0.0128(1) d . . .
Br1 Br Uani 0.90381(3) 0.38171(2) 0.48953(2) 1.000 0.0167(1) d . . .
Br2 Br Uani 0.77352(3) 0.72694(3) 0.40538(2) 1.000 0.0221(1) d . . .
O1 O Uani 0.73692(17) 0.63515(16) 0.64866(11) 1.000 0.0130(5) d . . .
O500 O Uani 0.51726(18) 0.63342(19) 0.53625(13) 1.000 0.0217(6) d . . .
N11 N Uani 0.6754(2) 0.4496(2) 0.74886(14) 1.000 0.0127(6) d . . .
N12 N Uani 0.8319(2) 0.2576(2) 0.71708(14) 1.000 0.0137(7) d . . .
N13 N Uani 1.0103(2) 0.5283(2) 0.78940(15) 1.000 0.0180(7) d . . .
C11 C Uani 0.8126(3) 0.3819(2) 0.72478(17) 1.000 0.0135(8) d . . .
C12 C Uani 0.6127(3) 0.3669(3) 0.75487(18) 1.000 0.0163(8) d . . .
C13 C Uani 0.7113(3) 0.2466(3) 0.73450(18) 1.000 0.0171(8) d . . .
C14 C Uani 0.6043(2) 0.5863(2) 0.77489(17) 1.000 0.0131(8) d . . .
C15 C Uani 0.6370(2) 0.6768(2) 0.72294(17) 1.000 0.0128(7) d . . .
C16 C Uani 0.5611(3) 0.8102(3) 0.75272(17) 1.000 0.0145(8) d . . .
C17 C Uani 0.4622(3) 0.8414(3) 0.83100(18) 1.000 0.0168(8) d . . .
C18 C Uani 0.4303(3) 0.7516(3) 0.88268(17) 1.000 0.0165(8) d . . .
C19 C Uani 0.5034(3) 0.6230(3) 0.85232(17) 1.000 0.0151(8) d . . .
C50 C Uani 0.9671(3) 0.1472(3) 0.69421(18) 1.000 0.0176(8) d . . .
C51 C Uani 0.9935(3) 0.0658(3) 0.7742(2) 1.000 0.0298(10) d . . .
C52 C Uani 0.9821(3) 0.0683(3) 0.6116(2) 1.000 0.0249(9) d . . .
C100 C Uani 0.9006(3) 0.6501(3) 0.83127(19) 1.000 0.0248(9) d . . .
C101 C Uani 0.9482(4) 0.7508(3) 0.8535(3) 1.000 0.0441(14) d . . .
C102 C Uani 0.8033(3) 0.6351(4) 0.9117(2) 1.000 0.0394(11) d . . .
C103 C Uani 1.1015(3) 0.4558(3) 0.84783(19) 1.000 0.0230(9) d . . .
C104 C Uani 1.2442(3) 0.4453(4) 0.8118(2) 1.000 0.0377(11) d . . .
C105 C Uani 1.1049(3) 0.3213(3) 0.8588(2) 1.000 0.0306(10) d . . .
C160 C Uani 0.5796(3) 0.9202(2) 0.69792(18) 1.000 0.0163(8) d . . .
C161 C Uani 0.7273(3) 0.8984(3) 0.6704(2) 1.000 0.0252(9) d . . .
C162 C Uani 0.5010(3) 1.0525(3) 0.75032(19) 1.000 0.0230(9) d . . .
C163 C Uani 0.5227(3) 0.9296(3) 0.61420(19) 1.000 0.0218(9) d . . .
C180 C Uani 0.3225(3) 0.7979(3) 0.97029(18) 1.000 0.0209(8) d . . .
C181 C Uani 0.3699(3) 0.8594(3) 1.0350(2) 1.000 0.0329(11) d . . .
C182 C Uani 0.2979(3) 0.6855(3) 1.0144(2) 1.000 0.0297(10) d . . .
C183 C Uani 0.1891(3) 0.8980(3) 0.9518(2) 1.000 0.0342(10) d . . .
C500 C Uani 0.4457(3) 0.7012(3) 0.4689(2) 1.000 0.0292(10) d . . .
C501 C Uani 0.3156(3) 0.8087(3) 0.5195(2) 1.000 0.0261(9) d . . .
C502 C Uani 0.2963(3) 0.7635(3) 0.6141(2) 1.000 0.0271(10) d . . .
C503 C Uani 0.4131(3) 0.6307(3) 0.6082(2) 1.000 0.0237(9) d . . .
Li1 Li Uani 0.7001(5) 0.6087(4) 0.5363(3) 1.000 0.0185(12) d . . .
H01A H Uiso 0.86990 0.83270 0.87570 1.000 0.0660 c RU . .
H01B H Uiso 1.00420 0.76440 0.79950 1.000 0.0660 c RU . .
H01C H Uiso 1.00110 0.71960 0.89950 1.000 0.0660 c RU . .
H02A H Uiso 0.72530 0.71870 0.92990 1.000 0.0590 c RU . .
H02B H Uiso 0.84890 0.60530 0.96140 1.000 0.0590 c RU . .
H02C H Uiso 0.77300 0.57150 0.89560 1.000 0.0590 c RU . .
H04A H Uiso 1.30150 0.39920 0.85320 1.000 0.0560 c RU . .
H04B H Uiso 1.24060 0.53230 0.80620 1.000 0.0560 c RU . .
H04C H Uiso 1.28160 0.39760 0.75300 1.000 0.0560 c RU . .
H05A H Uiso 1.16220 0.27580 0.90030 1.000 0.0460 c RU . .
H05B H Uiso 1.14120 0.27210 0.80060 1.000 0.0460 c RU . .
H12 H Uiso 0.51850 0.39080 0.77030 1.000 0.0200 c RU . .
H05C H Uiso 1.01330 0.32970 0.88270 1.000 0.0460 c RU . .
H13 H Uiso 0.70030 0.16890 0.73240 1.000 0.0210 c RU . .
H17 H Uiso 0.41250 0.93030 0.85090 1.000 0.0200 c RU . .
H19 H Uiso 0.48440 0.55870 0.88490 1.000 0.0180 c RU . .
H50 H Uiso 1.03530 0.18340 0.68030 1.000 0.0210 c RU . .
H50B H Uiso 0.42660 0.64200 0.43420 1.000 0.0350 c RU . .
H50C H Uiso 0.49940 0.73750 0.42720 1.000 0.0350 c RU . .
H51A H Uiso 1.08510 -0.00370 0.75960 1.000 0.0450 c RU . .
H51B H Uiso 0.92850 0.02820 0.78890 1.000 0.0450 c RU . .
H51C H Uiso 0.98390 0.12060 0.82550 1.000 0.0450 c RU . .
H51D H Uiso 0.23940 0.81970 0.49230 1.000 0.0310 c RU . .
H51E H Uiso 0.32330 0.89180 0.51990 1.000 0.0310 c RU . .
H52A H Uiso 1.07500 0.00180 0.59410 1.000 0.0370 c RU . .
H52B H Uiso 0.96060 0.12530 0.56270 1.000 0.0370 c RU . .
H52C H Uiso 0.92040 0.02680 0.62470 1.000 0.0370 c RU . .
H52D H Uiso 0.29990 0.82320 0.65790 1.000 0.0330 c RU . .
H52E H Uiso 0.20900 0.75790 0.63190 1.000 0.0330 c RU . .
H53A H Uiso 0.44430 0.61440 0.66500 1.000 0.0290 c RU . .
H53B H Uiso 0.38630 0.56220 0.59510 1.000 0.0290 c RU . .
H61A H Uiso 0.73300 0.97110 0.63720 1.000 0.0380 c RU . .
H61B H Uiso 0.77980 0.81790 0.63240 1.000 0.0380 c RU . .
H61C H Uiso 0.76350 0.89230 0.72400 1.000 0.0380 c RU . .
H62A H Uiso 0.51520 1.11900 0.71360 1.000 0.0350 c RU . .
H62B H Uiso 0.53280 1.05000 0.80540 1.000 0.0350 c RU . .
H62C H Uiso 0.40480 1.07290 0.76540 1.000 0.0350 c RU . .
H63A H Uiso 0.53510 0.99760 0.57840 1.000 0.0330 c RU . .
H63B H Uiso 0.42650 0.95060 0.63200 1.000 0.0330 c RU . .
H63C H Uiso 0.57020 0.84660 0.57870 1.000 0.0330 c RU . .
H81A H Uiso 0.30240 0.88820 1.09150 1.000 0.0490 c RU . .
H81B H Uiso 0.38180 0.93390 1.00860 1.000 0.0490 c RU . .
H81C H Uiso 0.45580 0.79560 1.04640 1.000 0.0490 c RU . .
H82A H Uiso 0.22970 0.71810 1.07030 1.000 0.0450 c RU . .
H82B H Uiso 0.38210 0.62030 1.02710 1.000 0.0450 c RU . .
H82C H Uiso 0.26610 0.64630 0.97380 1.000 0.0450 c RU . .
H83A H Uiso 0.12080 0.92690 1.00790 1.000 0.0510 c RU . .
H83B H Uiso 0.15930 0.85880 0.90990 1.000 0.0510 c RU . .
H83C H Uiso 0.20160 0.97230 0.92570 1.000 0.0510 c RU . .
H100 H Uiso 0.84630 0.68800 0.78520 1.000 0.0300 c RU . .
H103 H Uiso 1.06580 0.50360 0.90810 1.000 0.0280 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Br1 3.2802(5) . . yes
Ce1 O1 2.392(2) . . yes
Ce1 N13 2.244(2) . . yes
Ce1 C11 2.641(3) . . yes
Ce1 Br1 3.0306(4) . 2_766 yes
Ce1 Br2 2.9738(4) . 2_766 yes
Br1 Li1 2.620(5) . . yes
Br2 Li1 2.573(5) . . yes
O1 C15 1.350(3) . . yes
O1 Li1 1.916(5) . . yes
O500 C500 1.446(4) . . yes
O500 C503 1.439(4) . . yes
O500 Li1 1.952(6) . . yes
N11 C11 1.370(4) . . yes
N11 C12 1.390(4) . . yes
N11 C14 1.443(3) . . yes
N12 C11 1.349(3) . . yes
N12 C13 1.384(4) . . yes
N12 C50 1.483(4) . . yes
N13 C100 1.460(4) . . yes
N13 C103 1.472(4) . . yes
C12 C13 1.343(4) . . no
C14 C15 1.411(3) . . no
C14 C19 1.388(4) . . no
C15 C16 1.426(4) . . no
C16 C17 1.388(4) . . no
C16 C160 1.555(4) . . no
C17 C18 1.398(4) . . no
C18 C19 1.381(4) . . no
C18 C180 1.537(4) . . no
C50 C51 1.520(4) . . no
C50 C52 1.515(4) . . no
C100 C101 1.534(5) . . no
C100 C102 1.524(5) . . no
C103 C104 1.535(5) . . no
C103 C105 1.527(5) . . no
C160 C161 1.534(5) . . no
C160 C162 1.533(4) . . no
C160 C163 1.533(4) . . no
C180 C181 1.532(5) . . no
C180 C182 1.535(5) . . no
C180 C183 1.531(5) . . no
C500 C501 1.517(5) . . no
C501 C502 1.528(4) . . no
C502 C503 1.518(5) . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C50 H50 1.0000 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C100 H100 1.0000 . . no
C101 H01A 0.9800 . . no
C101 H01B 0.9800 . . no
C101 H01C 0.9800 . . no
C102 H02A 0.9800 . . no
C102 H02B 0.9800 . . no
C102 H02C 0.9800 . . no
C103 H103 1.0000 . . no
C104 H04A 0.9800 . . no
C104 H04B 0.9800 . . no
C104 H04C 0.9800 . . no
C105 H05A 0.9800 . . no
C105 H05B 0.9800 . . no
C105 H05C 0.9800 . . no
C161 H61A 0.9800 . . no
C161 H61B 0.9800 . . no
C161 H61C 0.9800 . . no
C162 H62A 0.9800 . . no
C162 H62B 0.9800 . . no
C162 H62C 0.9800 . . no
C163 H63A 0.9800 . . no
C163 H63B 0.9800 . . no
C163 H63C 0.9800 . . no
C181 H81A 0.9800 . . no
C181 H81B 0.9800 . . no
C181 H81C 0.9800 . . no
C182 H82A 0.9800 . . no
C182 H82B 0.9800 . . no
C182 H82C 0.9800 . . no
C183 H83A 0.9800 . . no
C183 H83B 0.9800 . . no
C183 H83C 0.9800 . . no
C500 H50B 0.9900 . . no
C500 H50C 0.9900 . . no
C501 H51D 0.9900 . . no
C501 H51E 0.9900 . . no
C502 H52D 0.9900 . . no
C502 H52E 0.9900 . . no
C503 H53A 0.9900 . . no
C503 H53B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ce1 O1 72.40(4) . . . yes
Br1 Ce1 N13 163.29(6) . . . yes
Br1 Ce1 C11 72.40(6) . . . yes
Br1 Ce1 Br1 82.68(1) . . 2_766 yes
Br1 Ce1 Br2 78.86(1) . . 2_766 yes
O1 Ce1 N13 113.66(7) . . . yes
O1 Ce1 C11 71.07(7) . . . yes
Br1 Ce1 O1 96.59(4) 2_766 . . yes
Br2 Ce1 O1 151.24(4) 2_766 . . yes
N13 Ce1 C11 94.37(9) . . . yes
Br1 Ce1 N13 111.12(6) 2_766 . . yes
Br2 Ce1 N13 93.81(6) 2_766 . . yes
Br1 Ce1 C11 154.49(6) 2_766 . . yes
Br2 Ce1 C11 99.71(5) 2_766 . . yes
Br1 Ce1 Br2 80.27(1) 2_766 . 2_766 yes
Ce1 Br1 Li1 74.19(12) . . . yes
Ce1 Br1 Ce1 97.32(1) . . 2_766 yes
Ce1 Br1 Li1 90.24(11) 2_766 . . yes
Ce1 Br2 Li1 92.43(11) 2_766 . . yes
Ce1 O1 C15 120.88(14) . . . yes
Ce1 O1 Li1 112.75(17) . . . yes
C15 O1 Li1 120.3(2) . . . yes
C500 O500 C503 104.0(2) . . . yes
C500 O500 Li1 123.1(2) . . . yes
C503 O500 Li1 130.2(2) . . . yes
C11 N11 C12 111.0(2) . . . yes
C11 N11 C14 125.1(2) . . . yes
C12 N11 C14 123.5(2) . . . yes
C11 N12 C13 111.9(2) . . . yes
C11 N12 C50 123.3(3) . . . yes
C13 N12 C50 124.8(2) . . . yes
Ce1 N13 C100 105.29(17) . . . yes
Ce1 N13 C103 139.91(17) . . . yes
C100 N13 C103 114.1(2) . . . yes
Ce1 C11 N11 120.31(15) . . . yes
Ce1 C11 N12 132.5(2) . . . yes
N11 C11 N12 103.8(3) . . . yes
N11 C12 C13 106.5(3) . . . yes
N12 C13 C12 106.8(3) . . . yes
N11 C14 C15 120.7(2) . . . yes
N11 C14 C19 116.8(2) . . . yes
C15 C14 C19 122.4(2) . . . no
O1 C15 C14 119.73(19) . . . yes
O1 C15 C16 123.0(2) . . . yes
C14 C15 C16 117.3(2) . . . no
C15 C16 C17 117.9(3) . . . no
C15 C16 C160 122.4(2) . . . no
C17 C16 C160 119.6(3) . . . no
C16 C17 C18 124.8(3) . . . no
C17 C18 C19 116.6(3) . . . no
C17 C18 C180 119.8(3) . . . no
C19 C18 C180 123.5(3) . . . no
C14 C19 C18 121.0(3) . . . no
N12 C50 C51 110.1(2) . . . yes
N12 C50 C52 111.0(3) . . . yes
C51 C50 C52 112.4(3) . . . no
N13 C100 C101 113.6(3) . . . yes
N13 C100 C102 114.5(3) . . . yes
C101 C100 C102 110.9(3) . . . no
N13 C103 C104 111.5(2) . . . yes
N13 C103 C105 110.3(3) . . . yes
C104 C103 C105 110.4(3) . . . no
C16 C160 C161 112.9(2) . . . no
C16 C160 C162 111.9(2) . . . no
C16 C160 C163 108.5(3) . . . no
C161 C160 C162 107.0(3) . . . no
C161 C160 C163 109.6(2) . . . no
C162 C160 C163 106.8(2) . . . no
C18 C180 C181 108.8(3) . . . no
C18 C180 C182 111.6(3) . . . no
C18 C180 C183 110.0(2) . . . no
C181 C180 C182 108.8(2) . . . no
C181 C180 C183 109.5(3) . . . no
C182 C180 C183 108.1(3) . . . no
O500 C500 C501 105.7(2) . . . yes
C500 C501 C502 104.3(3) . . . no
C501 C502 C503 104.1(3) . . . no
O500 C503 C502 105.2(2) . . . yes
C13 C12 H12 127.00 . . . no
N11 C12 H12 127.00 . . . no
N12 C13 H13 127.00 . . . no
C12 C13 H13 127.00 . . . no
C18 C17 H17 118.00 . . . no
C16 C17 H17 118.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C52 C50 H50 108.00 . . . no
C51 C50 H50 108.00 . . . no
N12 C50 H50 108.00 . . . no
C50 C51 H51A 109.00 . . . no
H51A C51 H51B 110.00 . . . no
C50 C51 H51B 109.00 . . . no
C50 C51 H51C 109.00 . . . no
H51B C51 H51C 110.00 . . . no
H51A C51 H51C 110.00 . . . no
C50 C52 H52A 109.00 . . . no
C50 C52 H52B 109.00 . . . no
H52A C52 H52B 110.00 . . . no
H52A C52 H52C 110.00 . . . no
C50 C52 H52C 109.00 . . . no
H52B C52 H52C 110.00 . . . no
C101 C100 H100 106.00 . . . no
C102 C100 H100 106.00 . . . no
N13 C100 H100 106.00 . . . no
C100 C101 H01B 109.00 . . . no
H01A C101 H01C 109.00 . . . no
C100 C101 H01C 109.00 . . . no
H01A C101 H01B 109.00 . . . no
C100 C101 H01A 110.00 . . . no
H01B C101 H01C 109.00 . . . no
C100 C102 H02B 110.00 . . . no
C100 C102 H02C 109.00 . . . no
C100 C102 H02A 110.00 . . . no
H02A C102 H02C 109.00 . . . no
H02B C102 H02C 109.00 . . . no
H02A C102 H02B 109.00 . . . no
C105 C103 H103 108.00 . . . no
C104 C103 H103 108.00 . . . no
N13 C103 H103 108.00 . . . no
C103 C104 H04B 109.00 . . . no
C103 C104 H04A 109.00 . . . no
H04A C104 H04C 109.00 . . . no
C103 C104 H04C 109.00 . . . no
H04A C104 H04B 110.00 . . . no
H04B C104 H04C 109.00 . . . no
C103 C105 H05B 110.00 . . . no
C103 C105 H05C 109.00 . . . no
C103 C105 H05A 109.00 . . . no
H05A C105 H05C 109.00 . . . no
H05B C105 H05C 110.00 . . . no
H05A C105 H05B 109.00 . . . no
H61A C161 H61C 109.00 . . . no
H61B C161 H61C 109.00 . . . no
H61A C161 H61B 109.00 . . . no
C160 C161 H61A 109.00 . . . no
C160 C161 H61B 110.00 . . . no
C160 C161 H61C 109.00 . . . no
C160 C162 H62B 109.00 . . . no
C160 C162 H62C 109.00 . . . no
H62A C162 H62B 110.00 . . . no
C160 C162 H62A 109.00 . . . no
H62B C162 H62C 109.00 . . . no
H62A C162 H62C 109.00 . . . no
C160 C163 H63A 109.00 . . . no
C160 C163 H63B 110.00 . . . no
H63A C163 H63B 109.00 . . . no
H63A C163 H63C 109.00 . . . no
C160 C163 H63C 109.00 . . . no
H63B C163 H63C 109.00 . . . no
C180 C181 H81C 110.00 . . . no
H81A C181 H81B 109.00 . . . no
C180 C181 H81B 109.00 . . . no
H81B C181 H81C 109.00 . . . no
H81A C181 H81C 109.00 . . . no
C180 C181 H81A 109.00 . . . no
C180 C182 H82A 109.00 . . . no
C180 C182 H82C 109.00 . . . no
H82A C182 H82B 110.00 . . . no
H82A C182 H82C 109.00 . . . no
H82B C182 H82C 109.00 . . . no
C180 C182 H82B 109.00 . . . no
C180 C183 H83A 110.00 . . . no
C180 C183 H83B 109.00 . . . no
H83B C183 H83C 109.00 . . . no
H83A C183 H83C 109.00 . . . no
C180 C183 H83C 110.00 . . . no
H83A C183 H83B 109.00 . . . no
O500 C500 H50C 111.00 . . . no
H50B C500 H50C 109.00 . . . no
C501 C500 H50B 111.00 . . . no
C501 C500 H50C 111.00 . . . no
O500 C500 H50B 111.00 . . . no
C500 C501 H51E 111.00 . . . no
C502 C501 H51D 111.00 . . . no
C502 C501 H51E 111.00 . . . no
H51D C501 H51E 109.00 . . . no
C500 C501 H51D 111.00 . . . no
C501 C502 H52D 111.00 . . . no
C501 C502 H52E 111.00 . . . no
H52D C502 H52E 109.00 . . . no
C503 C502 H52E 111.00 . . . no
C503 C502 H52D 111.00 . . . no
O500 C503 H53B 111.00 . . . no
O500 C503 H53A 111.00 . . . no
H53A C503 H53B 109.00 . . . no
C502 C503 H53A 111.00 . . . no
C502 C503 H53B 111.00 . . . no
Br1 Li1 Br2 96.38(17) . . . yes
Br1 Li1 O1 96.9(2) . . . yes
Br1 Li1 O500 120.5(2) . . . yes
Br2 Li1 O1 116.4(2) . . . yes
Br2 Li1 O500 107.8(2) . . . yes
O1 Li1 O500 117.3(3) . . . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ce1 Br1 Li1 11.16(12) . . . . no
O1 Ce1 Br1 Ce1 99.33(5) . . . 2_766 no
C11 Ce1 Br1 Li1 86.31(13) . . . . no
C11 Ce1 Br1 Ce1 174.47(6) . . . 2_766 no
Br1 Ce1 Br1 Li1 -88.17(12) 2_766 . . . no
Br1 Ce1 Br1 Ce1 0.00(3) 2_766 . . 2_766 no
Br2 Ce1 Br1 Li1 -169.64(12) 2_766 . . . no
Br2 Ce1 Br1 Ce1 -81.47(1) 2_766 . . 2_766 no
Br1 Ce1 O1 C15 136.68(17) . . . . no
Br1 Ce1 O1 Li1 -16.03(17) . . . . no
N13 Ce1 O1 C15 -26.66(18) . . . . no
N13 Ce1 O1 Li1 -179.37(18) . . . . no
C11 Ce1 O1 C15 59.77(17) . . . . no
C11 Ce1 O1 Li1 -92.93(19) . . . . no
Br1 Ce1 O1 C15 -143.18(16) 2_766 . . . no
Br1 Ce1 O1 Li1 64.11(18) 2_766 . . . no
Br2 Ce1 O1 C15 135.05(14) 2_766 . . . no
Br2 Ce1 O1 Li1 -17.7(2) 2_766 . . . no
O1 Ce1 N13 C100 -16.3(2) . . . . no
O1 Ce1 N13 C103 152.7(3) . . . . no
C11 Ce1 N13 C100 -87.53(19) . . . . no
C11 Ce1 N13 C103 81.5(3) . . . . no
Br1 Ce1 N13 C100 91.37(18) 2_766 . . . no
Br1 Ce1 N13 C103 -99.6(3) 2_766 . . . no
Br2 Ce1 N13 C100 172.41(18) 2_766 . . . no
Br2 Ce1 N13 C103 -18.6(3) 2_766 . . . no
Br1 Ce1 C11 N11 -94.0(2) . . . . no
Br1 Ce1 C11 N12 61.3(2) . . . . no
O1 Ce1 C11 N11 -17.12(19) . . . . no
O1 Ce1 C11 N12 138.2(3) . . . . no
N13 Ce1 C11 N11 96.4(2) . . . . no
N13 Ce1 C11 N12 -108.3(3) . . . . no
Br1 Ce1 C11 N11 -81.2(2) 2_766 . . . no
Br1 Ce1 C11 N12 74.1(3) 2_766 . . . no
Br2 Ce1 C11 N11 -168.95(19) 2_766 . . . no
Br2 Ce1 C11 N12 -13.7(3) 2_766 . . . no
Br1 Ce1 Br1 Ce1 0.00(4) . . 2_766 2_766 no
Br1 Ce1 Br1 Li1 -74.09(12) . . 2_766 2_766 no
O1 Ce1 Br1 Ce1 -71.23(4) . . 2_766 2_766 no
O1 Ce1 Br1 Li1 -145.32(13) . . 2_766 2_766 no
N13 Ce1 Br1 Ce1 170.23(6) . . 2_766 2_766 no
N13 Ce1 Br1 Li1 96.15(13) . . 2_766 2_766 no
C11 Ce1 Br1 Ce1 -12.31(13) . . 2_766 2_766 no
C11 Ce1 Br1 Li1 -86.40(17) . . 2_766 2_766 no
Br1 Ce1 Br2 Li1 78.47(12) . . 2_766 2_766 no
O1 Ce1 Br2 Li1 80.05(15) . . 2_766 2_766 no
N13 Ce1 Br2 Li1 -116.69(13) . . 2_766 2_766 no
C11 Ce1 Br2 Li1 148.20(14) . . 2_766 2_766 no
Ce1 Br1 Li1 Br2 104.19(16) . . . . no
Ce1 Br1 Li1 O1 -13.42(16) . . . . no
Ce1 Br1 Li1 O500 -140.8(2) . . . . no
Ce1 Br1 Li1 Br2 6.64(14) 2_766 . . . no
Ce1 Br1 Li1 O1 -110.96(19) 2_766 . . . no
Ce1 Br1 Li1 O500 121.6(2) 2_766 . . . no
Ce1 Br2 Li1 Br1 -6.78(14) 2_766 . . . no
Ce1 Br2 Li1 O1 94.2(2) 2_766 . . . no
Ce1 Br2 Li1 O500 -131.65(17) 2_766 . . . no
Ce1 O1 C15 C14 -63.7(3) . . . . no
Ce1 O1 C15 C16 116.1(2) . . . . no
Li1 O1 C15 C14 86.9(3) . . . . no
Li1 O1 C15 C16 -93.3(3) . . . . no
Ce1 O1 Li1 Br2 -81.3(2) . . . . no
Ce1 O1 Li1 Br1 19.4(2) . . . . no
C15 O1 Li1 Br1 -133.49(18) . . . . no
C15 O1 Li1 O500 -3.9(3) . . . . no
C15 O1 Li1 Br2 125.9(2) . . . . no
Ce1 O1 Li1 O500 148.98(18) . . . . no
C503 O500 C500 C501 38.9(3) . . . . no
C500 O500 Li1 Br1 -105.7(3) . . . . no
C503 O500 Li1 Br1 96.2(3) . . . . no
C500 O500 Li1 Br2 3.2(3) . . . . no
C503 O500 Li1 Br2 -154.9(2) . . . . no
C500 O500 Li1 O1 136.9(2) . . . . no
C503 O500 Li1 O1 -21.2(4) . . . . no
Li1 O500 C503 C502 120.4(3) . . . . no
Li1 O500 C500 C501 -124.0(3) . . . . no
C500 O500 C503 C502 -40.8(3) . . . . no
C12 N11 C14 C15 -139.2(3) . . . . no
C14 N11 C11 N12 172.8(2) . . . . no
C12 N11 C11 N12 -0.5(3) . . . . no
C14 N11 C11 Ce1 -25.8(3) . . . . no
C12 N11 C14 C19 40.6(4) . . . . no
C12 N11 C11 Ce1 161.00(17) . . . . no
C11 N11 C12 C13 0.1(3) . . . . no
C14 N11 C12 C13 -173.3(2) . . . . no
C11 N11 C14 C15 48.4(4) . . . . no
C11 N11 C14 C19 -131.9(3) . . . . no
C50 N12 C11 Ce1 23.6(4) . . . . no
C50 N12 C11 N11 -178.2(2) . . . . no
C13 N12 C11 N11 0.8(3) . . . . no
C13 N12 C11 Ce1 -157.4(2) . . . . no
C13 N12 C50 C51 -67.3(3) . . . . no
C13 N12 C50 C52 57.8(3) . . . . no
C11 N12 C50 C51 111.6(3) . . . . no
C11 N12 C13 C12 -0.7(3) . . . . no
C50 N12 C13 C12 178.2(2) . . . . no
C11 N12 C50 C52 -123.4(3) . . . . no
Ce1 N13 C100 C101 -122.1(2) . . . . no
C100 N13 C103 C104 -115.4(3) . . . . no
C100 N13 C103 C105 121.5(3) . . . . no
C103 N13 C100 C102 -63.2(4) . . . . no
Ce1 N13 C100 C102 109.1(3) . . . . no
C103 N13 C100 C101 65.6(3) . . . . no
Ce1 N13 C103 C104 76.2(4) . . . . no
Ce1 N13 C103 C105 -46.9(4) . . . . no
N11 C12 C13 N12 0.4(3) . . . . no
C19 C14 C15 C16 -0.4(4) . . . . no
N11 C14 C19 C18 179.7(3) . . . . no
C15 C14 C19 C18 -0.5(5) . . . . no
C19 C14 C15 O1 179.5(3) . . . . no
N11 C14 C15 O1 -0.8(4) . . . . no
N11 C14 C15 C16 179.4(2) . . . . no
O1 C15 C16 C17 -178.9(3) . . . . no
C14 C15 C16 C160 -175.3(3) . . . . no
O1 C15 C16 C160 4.9(5) . . . . no
C14 C15 C16 C17 0.9(4) . . . . no
C15 C16 C160 C161 -51.3(4) . . . . no
C15 C16 C160 C162 -172.0(3) . . . . no
C15 C16 C160 C163 70.4(4) . . . . no
C17 C16 C160 C161 132.6(3) . . . . no
C15 C16 C17 C18 -0.7(5) . . . . no
C160 C16 C17 C18 175.7(3) . . . . no
C17 C16 C160 C162 11.8(4) . . . . no
C17 C16 C160 C163 -105.7(3) . . . . no
C16 C17 C18 C19 -0.2(5) . . . . no
C16 C17 C18 C180 177.4(3) . . . . no
C180 C18 C19 C14 -176.8(3) . . . . no
C17 C18 C180 C181 -62.6(4) . . . . no
C17 C18 C19 C14 0.8(5) . . . . no
C19 C18 C180 C183 -125.2(3) . . . . no
C17 C18 C180 C183 57.4(4) . . . . no
C19 C18 C180 C181 114.9(4) . . . . no
C17 C18 C180 C182 177.3(3) . . . . no
C19 C18 C180 C182 -5.2(5) . . . . no
O500 C500 C501 C502 -21.5(3) . . . . no
C500 C501 C502 C503 -2.9(4) . . . . no
C501 C502 C503 O500 26.5(3) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C50 H50 Br2 1.0000 2.8300 3.801(4) 165.00 2_766 yes
C161 H61B O1 0.9800 2.3300 2.992(4) 124.00 . yes


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15081_lowercut
_audit_block_doi                 10.5072/ccdc.csd.cc20q0rj
_database_code_depnum_ccdc_archive 'CCDC 1868207'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H51 K N2 O3'
_chemical_formula_sum            'C34 H51 K N2 O3'
_chemical_formula_weight         574.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H60 N4 O Si4 Y'
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5409(3)
_cell_length_b                   16.2694(5)
_cell_length_c                   17.8385(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.020(3)
_cell_angle_gamma                90
_cell_volume                     3348.88(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0770
_cell_measurement_theta_min      3.2490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.715
_exptl_crystal_size_mid          0.1236
_exptl_crystal_size_min          0.0918
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.107
_diffrn_reflns_theta_max         24.107
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      293(2)
_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 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  179.0000  -30.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   95.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   19.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -99.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega  -92.00    7.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -37.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955 -179.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega  -49.00   51.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955   77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   98.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  179.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518   57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -92.00    7.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -37.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
 11 omega  -88.00    2.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2955  -57.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 14 omega  -25.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9518  -99.0000 -120.0000 89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0215995000
_diffrn_orient_matrix_UB_12      0.0394945000
_diffrn_orient_matrix_UB_13      0.0091915000
_diffrn_orient_matrix_UB_21      -0.0562232000
_diffrn_orient_matrix_UB_22      -0.0121051000
_diffrn_orient_matrix_UB_23      -0.0123577000
_diffrn_orient_matrix_UB_31      -0.0123666000
_diffrn_orient_matrix_UB_32      -0.0139879000
_diffrn_orient_matrix_UB_33      0.0366390000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3803
_reflns_number_total             5317
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+3.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2174
_refine_special_details          
;
O(1S)/C(1S)/C(2S)/C(3S)/C(4S) and O(2S)/C(5S)/C(6S)/C(7S)/C(8S) 
(coordinated THF) was disordered and constrained using 
the DELU, SIMU and RIGU commands. 
;
_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
 O1S, C1S, C2S, C3S, C4S, O2S, C5S, C6S, C7S, 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
C1S \\sim O1S \\sim C4S \\sim C3S \\sim C2S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
O2S \\sim C5S \\sim C6S \\sim C7S \\sim C8S: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O2S, C5S, C6S, C7S, C8S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C4S, C3S, C2S, C1S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C1S(H1SA,
 H1SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C8S(H8SA,H8SB), C7S(H7SA,H7SB),
 C6S(H6SA,H6SB)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C24(H24), C22(H22)
5.c Idealised Me refined as rotating group:
 C250(H25A,H25B,H25C), C182(H18A,H18B,H18C), C183(H18D,H18E,H18F), C163(H16A,
 H16B,H16C), C181(H18G,H18H,H18I), C210(H21A,H21B,H21C), C230(H23A,H23B,H23C),
 C161(H16D,H16E,H16F), C162(H16G,H16H,H16I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.14345(8) 0.01381(6) 0.76602(6) 0.0618(4) Uani 1 1 d . . . . .
O1 O 0.2854(2) 0.12683(16) 0.74534(14) 0.0470(7) Uani 1 1 d . . . . .
N003 N 0.5850(2) 0.37059(16) 0.64600(15) 0.0306(7) Uani 1 1 d . . . . .
N004 N 0.6614(2) 0.49038(16) 0.63636(16) 0.0333(7) Uani 1 1 d . . . . .
C14 C 0.5140(3) 0.30499(19) 0.67344(18) 0.0297(8) Uani 1 1 d . . . . .
C11 C 0.5709(3) 0.4494(2) 0.66508(19) 0.0314(8) Uani 1 1 d . . . . .
C25 C 0.5900(3) 0.6299(2) 0.60976(18) 0.0333(8) Uani 1 1 d . . . . .
C18 C 0.4139(3) 0.1756(2) 0.65194(19) 0.0342(8) Uani 1 1 d . . . . .
C15 C 0.4671(3) 0.30914(19) 0.74399(18) 0.0301(8) Uani 1 1 d . . . . .
H15 H 0.486724 0.353282 0.774810 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6737(3) 0.5778(2) 0.64122(19) 0.0319(8) Uani 1 1 d . . . . .
C16 C 0.3918(3) 0.2499(2) 0.77061(19) 0.0329(8) Uani 1 1 d . . . . .
C19 C 0.4882(3) 0.2372(2) 0.62911(19) 0.0341(8) Uani 1 1 d . . . . .
H19 H 0.521919 0.233007 0.582317 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3596(3) 0.1813(2) 0.7234(2) 0.0347(8) Uani 1 1 d . . . . .
C24 C 0.6019(3) 0.7137(2) 0.62032(19) 0.0396(9) Uani 1 1 d . . . . .
H24 H 0.544742 0.748465 0.601079 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7696(3) 0.6105(2) 0.6798(2) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.6942(3) 0.3540(2) 0.6069(2) 0.0394(9) Uani 1 1 d . . . . .
H12A H 0.681056 0.320760 0.562389 0.047 Uiso 1 1 calc R . . . .
H12B H 0.750270 0.326710 0.639560 0.047 Uiso 1 1 calc R . . . .
C180 C 0.3833(3) 0.1031(2) 0.5990(2) 0.0420(9) Uani 1 1 d . . . . .
C22 C 0.7792(3) 0.6952(2) 0.6868(2) 0.0439(10) Uani 1 1 d . . . . .
H22 H 0.843996 0.716981 0.711379 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7334(3) 0.4401(2) 0.5869(2) 0.0415(9) Uani 1 1 d . . . . .
H13A H 0.815292 0.447899 0.597830 0.050 Uiso 1 1 calc R . . . .
H13B H 0.717735 0.452459 0.534502 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6960(4) 0.7479(2) 0.6586(2) 0.0453(10) Uani 1 1 d . . . . .
C250 C 0.4881(3) 0.5981(2) 0.5635(2) 0.0437(9) Uani 1 1 d . . . . .
H25A H 0.500826 0.608858 0.511408 0.066 Uiso 1 1 calc GR . . . .
H25B H 0.418506 0.625254 0.578754 0.066 Uiso 1 1 calc GR . . . .
H25C H 0.480309 0.539932 0.571133 0.066 Uiso 1 1 calc GR . . . .
C160 C 0.3420(4) 0.2569(2) 0.8495(2) 0.0473(10) Uani 1 1 d . . . . .
O1S O -0.0129(4) 0.0616(3) 0.6582(3) 0.1105(15) Uani 1 1 d . U . . .
C182 C 0.4129(4) 0.0208(2) 0.6367(2) 0.0515(11) Uani 1 1 d . . . . .
H18A H 0.495541 0.015601 0.641988 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.383138 -0.023440 0.606508 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.378671 0.018891 0.685351 0.077 Uiso 1 1 calc GR . . . .
C183 C 0.4510(4) 0.1063(2) 0.5261(2) 0.0570(12) Uani 1 1 d . . . . .
H18D H 0.432202 0.156075 0.499613 0.086 Uiso 1 1 calc GR . . . .
H18E H 0.430715 0.059828 0.495495 0.086 Uiso 1 1 calc GR . . . .
H18F H 0.532608 0.105179 0.537511 0.086 Uiso 1 1 calc GR . . . .
C163 C 0.3709(4) 0.1798(3) 0.8953(2) 0.0630(13) Uani 1 1 d . . . . .
H16A H 0.336858 0.132660 0.871208 0.094 Uiso 1 1 calc GR . . . .
H16B H 0.340577 0.185402 0.944759 0.094 Uiso 1 1 calc GR . . . .
H16C H 0.453490 0.173061 0.898502 0.094 Uiso 1 1 calc GR . . . .
C181 C 0.2542(4) 0.1065(3) 0.5781(3) 0.0621(13) Uani 1 1 d . . . . .
H18G H 0.209456 0.107636 0.622963 0.093 Uiso 1 1 calc GR . . . .
H18H H 0.233507 0.058914 0.549033 0.093 Uiso 1 1 calc GR . . . .
H18I H 0.238546 0.155205 0.549225 0.093 Uiso 1 1 calc GR . . . .
C210 C 0.8622(4) 0.5566(3) 0.7150(3) 0.0595(12) Uani 1 1 d . . . . .
H21A H 0.826607 0.510539 0.739014 0.089 Uiso 1 1 calc GR . . . .
H21B H 0.905780 0.587825 0.751399 0.089 Uiso 1 1 calc GR . . . .
H21C H 0.913112 0.537309 0.676797 0.089 Uiso 1 1 calc GR . . . .
C230 C 0.7063(5) 0.8396(3) 0.6692(3) 0.0707(14) Uani 1 1 d . . . . .
H23A H 0.738422 0.863850 0.625144 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.756079 0.850917 0.711682 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.630962 0.862500 0.677663 0.106 Uiso 1 1 calc GR . . . .
C161 C 0.3927(5) 0.3300(3) 0.8925(3) 0.0789(17) Uani 1 1 d . . . . .
H16D H 0.475417 0.324554 0.896116 0.118 Uiso 1 1 calc GR . . . .
H16E H 0.361216 0.331476 0.941983 0.118 Uiso 1 1 calc GR . . . .
H16F H 0.373294 0.379983 0.866591 0.118 Uiso 1 1 calc GR . . . .
C162 C 0.2101(4) 0.2684(3) 0.8444(3) 0.0707(14) Uani 1 1 d . . . . .
H16G H 0.192500 0.318030 0.817297 0.106 Uiso 1 1 calc GR . . . .
H16H H 0.179453 0.272083 0.893931 0.106 Uiso 1 1 calc GR . . . .
H16I H 0.175808 0.222417 0.818618 0.106 Uiso 1 1 calc GR . . . .
C2S C -0.1615(8) 0.1469(5) 0.6170(4) 0.138(3) Uani 1 1 d . U . . .
H2SA H -0.225080 0.165887 0.647347 0.165 Uiso 1 1 calc R . . . .
H2SB H -0.152045 0.185076 0.575734 0.165 Uiso 1 1 calc R . . . .
C3S C -0.1851(6) 0.0674(5) 0.5892(4) 0.117(2) Uani 1 1 d . U . . .
H3SA H -0.259554 0.047526 0.605911 0.141 Uiso 1 1 calc R . . . .
H3SB H -0.183695 0.066059 0.534900 0.141 Uiso 1 1 calc R . . . .
C1S C -0.0458(8) 0.1421(6) 0.6661(5) 0.145(3) Uani 1 1 d . U . . .
H1SA H 0.012764 0.179088 0.647096 0.175 Uiso 1 1 calc R . . . .
H1SB H -0.060055 0.155332 0.718108 0.175 Uiso 1 1 calc R . . . .
O2S O 0.2773(4) -0.0679(3) 0.8671(4) 0.151(2) Uani 1 1 d . U . . .
C4S C -0.0946(7) 0.0219(5) 0.6205(7) 0.196(5) Uani 1 1 d . U . . .
H4SA H -0.127781 -0.018540 0.653777 0.235 Uiso 1 1 calc R . . . .
H4SB H -0.057943 -0.007975 0.580266 0.235 Uiso 1 1 calc R . . . .
C5S C 0.3931(8) -0.0728(10) 0.8611(7) 0.255(7) Uani 1 1 d . U . A 1
H5SA H 0.426638 -0.018183 0.859308 0.306 Uiso 1 1 calc R . . A 1
H5SB H 0.412906 -0.101762 0.815550 0.306 Uiso 1 1 calc R . . A 1
C8S C 0.2441(6) -0.1247(5) 0.9170(4) 0.120(3) Uani 1 1 d . U . A 1
H8SA H 0.211737 -0.172033 0.890963 0.144 Uiso 1 1 calc R . . A 1
H8SB H 0.185172 -0.102159 0.949138 0.144 Uiso 1 1 calc R . . A 1
C7S C 0.3433(6) -0.1489(6) 0.9610(5) 0.150(3) Uani 1 1 d . U . A 1
H7SA H 0.338941 -0.127338 1.011537 0.180 Uiso 1 1 calc R . . A 1
H7SB H 0.349648 -0.208283 0.963341 0.180 Uiso 1 1 calc R . . A 1
C6S C 0.4355(7) -0.1154(10) 0.9239(7) 0.249(7) Uani 1 1 d . U . A 1
H6SA H 0.487899 -0.158546 0.908407 0.299 Uiso 1 1 calc R . . A 1
H6SB H 0.477837 -0.078160 0.956855 0.299 Uiso 1 1 calc R . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.494(3) . ?
K1 C11 2.973(4) 2_546 ?
K1 O1S 2.727(4) . ?
K1 O2S 2.703(4) . ?
O1 C17 1.297(4) . ?
N003 C14 1.436(4) . ?
N003 C11 1.337(4) . ?
N003 C12 1.477(4) . ?
N004 C11 1.348(4) . ?
N004 C20 1.432(4) . ?
N004 C13 1.470(4) . ?
C14 C15 1.380(5) . ?
C14 C19 1.386(5) . ?
C25 C20 1.395(5) . ?
C25 C24 1.382(5) . ?
C25 C250 1.516(5) . ?
C18 C19 1.385(5) . ?
C18 C17 1.434(5) . ?
C18 C180 1.547(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(5) . ?
C20 C21 1.397(5) . ?
C16 C17 1.443(5) . ?
C16 C160 1.535(5) . ?
C19 H19 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.388(5) . ?
C21 C22 1.388(5) . ?
C21 C210 1.510(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.517(5) . ?
C180 C182 1.534(5) . ?
C180 C183 1.529(6) . ?
C180 C181 1.531(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C23 C230 1.508(5) . ?
C250 H25A 0.9600 . ?
C250 H25B 0.9600 . ?
C250 H25C 0.9600 . ?
C160 C163 1.530(6) . ?
C160 C161 1.526(6) . ?
C160 C162 1.535(6) . ?
O1S C1S 1.371(9) . ?
O1S C4S 1.318(9) . ?
C182 H18A 0.9600 . ?
C182 H18B 0.9600 . ?
C182 H18C 0.9600 . ?
C183 H18D 0.9600 . ?
C183 H18E 0.9600 . ?
C183 H18F 0.9600 . ?
C163 H16A 0.9600 . ?
C163 H16B 0.9600 . ?
C163 H16C 0.9600 . ?
C181 H18G 0.9600 . ?
C181 H18H 0.9600 . ?
C181 H18I 0.9600 . ?
C210 H21A 0.9600 . ?
C210 H21B 0.9600 . ?
C210 H21C 0.9600 . ?
C230 H23A 0.9600 . ?
C230 H23B 0.9600 . ?
C230 H23C 0.9600 . ?
C161 H16D 0.9600 . ?
C161 H16E 0.9600 . ?
C161 H16F 0.9600 . ?
C162 H16G 0.9600 . ?
C162 H16H 0.9600 . ?
C162 H16I 0.9600 . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.410(10) . ?
C2S C1S 1.586(12) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.387(9) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
O2S C5S 1.345(9) . ?
O2S C8S 1.344(7) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.398(12) . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
C8S C7S 1.431(9) . ?
C7S H7SA 0.9700 . ?
C7S H7SB 0.9700 . ?
C7S C6S 1.376(11) . ?
C6S H6SA 0.9700 . ?
C6S H6SB 0.9700 . ?

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
_geom_angle_publ_flag
O1 K1 C11 150.99(10) . 2_546 ?
O1 K1 O1S 96.52(12) . . ?
O1 K1 O2S 95.28(11) . . ?
O1S K1 C11 81.19(11) . 2_546 ?
O2S K1 C11 91.20(12) . 2_546 ?
O2S K1 O1S 166.90(16) . . ?
C17 O1 K1 170.7(2) . . ?
C14 N003 C12 121.5(3) . . ?
C11 N003 C14 123.6(3) . . ?
C11 N003 C12 113.8(3) . . ?
C11 N004 C20 123.0(3) . . ?
C11 N004 C13 113.7(3) . . ?
C20 N004 C13 122.2(3) . . ?
C15 C14 N003 120.6(3) . . ?
C15 C14 C19 118.4(3) . . ?
C19 C14 N003 121.0(3) . . ?
N003 C11 K1 123.3(2) . 2_556 ?
N003 C11 N004 106.2(3) . . ?
N004 C11 K1 129.7(2) . 2_556 ?
C20 C25 C250 122.4(3) . . ?
C24 C25 C20 118.6(3) . . ?
C24 C25 C250 119.0(3) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 C180 120.5(3) . . ?
C17 C18 C180 119.6(3) . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C25 C20 N004 120.8(3) . . ?
C25 C20 C21 120.2(3) . . ?
C21 C20 N004 118.9(3) . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 C160 120.6(3) . . ?
C17 C16 C160 119.7(3) . . ?
C14 C19 H19 118.8 . . ?
C18 C19 C14 122.4(3) . . ?
C18 C19 H19 118.8 . . ?
O1 C17 C18 121.7(3) . . ?
O1 C17 C16 121.2(3) . . ?
C18 C17 C16 117.1(3) . . ?
C25 C24 H24 118.8 . . ?
C25 C24 C23 122.5(4) . . ?
C23 C24 H24 118.8 . . ?
C20 C21 C210 122.2(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C210 118.9(3) . . ?
N003 C12 H12A 111.4 . . ?
N003 C12 H12B 111.4 . . ?
N003 C12 C13 101.7(3) . . ?
H12A C12 H12B 109.3 . . ?
C13 C12 H12A 111.4 . . ?
C13 C12 H12B 111.4 . . ?
C182 C180 C18 110.5(3) . . ?
C183 C180 C18 112.2(3) . . ?
C183 C180 C182 106.9(3) . . ?
C183 C180 C181 107.6(3) . . ?
C181 C180 C18 109.3(3) . . ?
C181 C180 C182 110.3(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(3) . . ?
C23 C22 H22 118.9 . . ?
N004 C13 C12 101.5(3) . . ?
N004 C13 H13A 111.5 . . ?
N004 C13 H13B 111.5 . . ?
C12 C13 H13A 111.5 . . ?
C12 C13 H13B 111.5 . . ?
H13A C13 H13B 109.3 . . ?
C24 C23 C230 121.2(4) . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 C230 121.2(4) . . ?
C25 C250 H25A 109.5 . . ?
C25 C250 H25B 109.5 . . ?
C25 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C16 C160 C162 110.0(3) . . ?
C163 C160 C16 110.3(3) . . ?
C163 C160 C162 109.8(4) . . ?
C161 C160 C16 111.9(3) . . ?
C161 C160 C163 107.0(4) . . ?
C161 C160 C162 107.8(4) . . ?
C1S O1S K1 112.4(5) . . ?
C4S O1S K1 132.8(5) . . ?
C4S O1S C1S 108.9(6) . . ?
C180 C182 H18A 109.5 . . ?
C180 C182 H18B 109.5 . . ?
C180 C182 H18C 109.5 . . ?
H18A C182 H18B 109.5 . . ?
H18A C182 H18C 109.5 . . ?
H18B C182 H18C 109.5 . . ?
C180 C183 H18D 109.5 . . ?
C180 C183 H18E 109.5 . . ?
C180 C183 H18F 109.5 . . ?
H18D C183 H18E 109.5 . . ?
H18D C183 H18F 109.5 . . ?
H18E C183 H18F 109.5 . . ?
C160 C163 H16A 109.5 . . ?
C160 C163 H16B 109.5 . . ?
C160 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C180 C181 H18G 109.5 . . ?
C180 C181 H18H 109.5 . . ?
C180 C181 H18I 109.5 . . ?
H18G C181 H18H 109.5 . . ?
H18G C181 H18I 109.5 . . ?
H18H C181 H18I 109.5 . . ?
C21 C210 H21A 109.5 . . ?
C21 C210 H21B 109.5 . . ?
C21 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C23 C230 H23A 109.5 . . ?
C23 C230 H23B 109.5 . . ?
C23 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
C160 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C160 C162 H16G 109.5 . . ?
C160 C162 H16H 109.5 . . ?
C160 C162 H16I 109.5 . . ?
H16G C162 H16H 109.5 . . ?
H16G C162 H16I 109.5 . . ?
H16H C162 H16I 109.5 . . ?
H2SA C2S H2SB 108.5 . . ?
C3S C2S H2SA 110.2 . . ?
C3S C2S H2SB 110.2 . . ?
C3S C2S C1S 107.6(6) . . ?
C1S C2S H2SA 110.2 . . ?
C1S C2S H2SB 110.2 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S C2S 102.1(7) . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
O1S C1S C2S 102.9(7) . . ?
O1S C1S H1SA 111.2 . . ?
O1S C1S H1SB 111.2 . . ?
C2S C1S H1SA 111.2 . . ?
C2S C1S H1SB 111.2 . . ?
H1SA C1S H1SB 109.1 . . ?
C5S O2S K1 122.2(5) . . ?
C8S O2S K1 127.9(4) . . ?
C8S O2S C5S 107.9(6) . . ?
O1S C4S C3S 118.1(7) . . ?
O1S C4S H4SA 107.8 . . ?
O1S C4S H4SB 107.8 . . ?
C3S C4S H4SA 107.8 . . ?
C3S C4S H4SB 107.8 . . ?
H4SA C4S H4SB 107.1 . . ?
O2S C5S H5SA 110.2 . . ?
O2S C5S H5SB 110.2 . . ?
O2S C5S C6S 107.4(8) . . ?
H5SA C5S H5SB 108.5 . . ?
C6S C5S H5SA 110.2 . . ?
C6S C5S H5SB 110.2 . . ?
O2S C8S H8SA 110.0 . . ?
O2S C8S H8SB 110.0 . . ?
O2S C8S C7S 108.5(6) . . ?
H8SA C8S H8SB 108.4 . . ?
C7S C8S H8SA 110.0 . . ?
C7S C8S H8SB 110.0 . . ?
C8S C7S H7SA 110.9 . . ?
C8S C7S H7SB 110.9 . . ?
H7SA C7S H7SB 108.9 . . ?
C6S C7S C8S 104.2(7) . . ?
C6S C7S H7SA 110.9 . . ?
C6S C7S H7SB 110.9 . . ?
C5S C6S H6SA 110.0 . . ?
C5S C6S H6SB 110.0 . . ?
C7S C6S C5S 108.6(8) . . ?
C7S C6S H6SA 110.0 . . ?
C7S C6S H6SB 110.0 . . ?
H6SA C6S H6SB 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O1S C1S C2S -162.4(5) . . . . ?
K1 O1S C4S C3S 157.7(6) . . . . ?
K1 O2S C5S C6S 177.1(10) . . . . ?
K1 O2S C8S C7S -177.8(6) . . . . ?
N003 C14 C15 C16 175.5(3) . . . . ?
N003 C14 C19 C18 -175.7(3) . . . . ?
N003 C12 C13 N004 16.3(4) . . . . ?
N004 C20 C21 C22 -177.7(3) . . . . ?
N004 C20 C21 C210 1.5(5) . . . . ?
C14 N003 C11 K1 -16.9(4) . . . 2_556 ?
C14 N003 C11 N004 172.4(3) . . . . ?
C14 N003 C12 C13 177.9(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C14 C15 C16 C160 179.9(3) . . . . ?
C11 N003 C14 C15 -31.4(5) . . . . ?
C11 N003 C14 C19 146.8(3) . . . . ?
C11 N003 C12 C13 -13.8(4) . . . . ?
C11 N004 C20 C25 -59.9(5) . . . . ?
C11 N004 C20 C21 118.4(4) . . . . ?
C11 N004 C13 C12 -16.0(4) . . . . ?
C25 C20 C21 C22 0.7(5) . . . . ?
C25 C20 C21 C210 179.9(4) . . . . ?
C25 C24 C23 C22 -0.3(6) . . . . ?
C25 C24 C23 C230 -179.9(4) . . . . ?
C15 C14 C19 C18 2.5(5) . . . . ?
C15 C16 C17 O1 -176.9(3) . . . . ?
C15 C16 C17 C18 3.8(5) . . . . ?
C15 C16 C160 C163 -123.3(4) . . . . ?
C15 C16 C160 C161 -4.4(5) . . . . ?
C15 C16 C160 C162 115.4(4) . . . . ?
C20 N004 C11 K1 6.3(5) . . . 2_556 ?
C20 N004 C11 N003 176.2(3) . . . . ?
C20 N004 C13 C12 175.6(3) . . . . ?
C20 C25 C24 C23 2.5(5) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C19 C14 C15 C16 -2.7(5) . . . . ?
C19 C18 C17 O1 176.7(3) . . . . ?
C19 C18 C17 C16 -4.0(5) . . . . ?
C19 C18 C180 C182 123.8(4) . . . . ?
C19 C18 C180 C183 4.6(5) . . . . ?
C19 C18 C180 C181 -114.6(4) . . . . ?
C17 C18 C19 C14 0.9(5) . . . . ?
C17 C18 C180 C182 -59.9(5) . . . . ?
C17 C18 C180 C183 -179.0(3) . . . . ?
C17 C18 C180 C181 61.7(4) . . . . ?
C17 C16 C160 C163 57.1(5) . . . . ?
C17 C16 C160 C161 176.0(4) . . . . ?
C17 C16 C160 C162 -64.2(4) . . . . ?
C24 C25 C20 N004 175.7(3) . . . . ?
C24 C25 C20 C21 -2.6(5) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C21 C22 C23 C230 177.8(4) . . . . ?
C12 N003 C14 C15 135.7(3) . . . . ?
C12 N003 C14 C19 -46.1(5) . . . . ?
C12 N003 C11 K1 175.1(2) . . . 2_556 ?
C12 N003 C11 N004 4.4(4) . . . . ?
C180 C18 C19 C14 177.2(3) . . . . ?
C180 C18 C17 O1 0.4(5) . . . . ?
C180 C18 C17 C16 179.7(3) . . . . ?
C13 N004 C11 K1 -162.0(2) . . . 2_556 ?
C13 N004 C11 N003 7.9(4) . . . . ?
C13 N004 C20 C25 107.4(4) . . . . ?
C13 N004 C20 C21 -74.2(4) . . . . ?
C250 C25 C20 N004 -5.3(5) . . . . ?
C250 C25 C20 C21 176.4(3) . . . . ?
C250 C25 C24 C23 -176.6(4) . . . . ?
C160 C16 C17 O1 2.7(5) . . . . ?
C160 C16 C17 C18 -176.6(3) . . . . ?
C210 C21 C22 C23 -177.6(4) . . . . ?
C2S C3S C4S O1S -5.5(14) . . . . ?
C3S C2S C1S O1S 2.7(9) . . . . ?
C1S O1S C4S C3S 7.8(14) . . . . ?
C1S C2S C3S C4S 1.3(10) . . . . ?
O2S C5S C6S C7S 11(2) . . . . ?
O2S C8S C7S C6S -11.4(13) . . . . ?
C4S O1S C1S C2S -5.8(10) . . . . ?
C5S O2S C8S C7S 18.5(12) . . . . ?
C8S O2S C5S C6S -18.0(16) . . . . ?
C8S C7S C6S C5S 0.4(17) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 3 25 0.3447 -0.0065 2.9922 24.9989 0.3481 -0.3448 0.8742
0 -3 -25 0.3447 0.0065 -2.9922 -24.9989 -0.3481 0.3448 -0.8742
7 21 0 0.0618 6.9945 20.9919 0.0201 0.6782 -0.6476 -0.3794
-7 -21 0 0.0618 -6.9945 -20.9919 -0.0201 -0.6782 0.6476 0.3794
15 -9 0 0.0459 14.9999 -8.9821 0.0030 -0.6787 -0.7347 -0.0597
-15 9 0 0.0459 -14.9999 8.9821 -0.0030 0.6787 0.7347 0.0597

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_p15081_lowercut     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: It almost certainly is caused by cutting the data set 
because high angle data were too weak.
;
_vrf_PLAT220_p15081_lowercut     
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.6 Ratio 
RESPONSE: These alerts are generated because there is a large amount of disorder in the structure.
Dynamically disordered coordinated solvent may exhibit
such unusual ratios. 
;
_vrf_PLAT241_p15081_lowercut     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C4S Check 
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po4046_refinalized
_audit_block_doi                 10.5072/ccdc.csd.cc20q0tl
_database_code_depnum_ccdc_archive 'CCDC 1868209'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H88 Br Eu N6 O3, 3(C7 H8)'
_chemical_formula_sum            'C81 H112 Br Eu N6 O3'
_chemical_formula_weight         1449.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H29 Cl Eu N4 O2'
_chemical_oxdiff_usercomment     '@ 120 K MWM181'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6772(3)
_cell_length_b                   17.0307(4)
_cell_length_c                   18.4376(4)
_cell_angle_alpha                81.2919(19)
_cell_angle_beta                 70.526(2)
_cell_angle_gamma                69.910(2)
_cell_volume                     3799.37(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45674
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.0540
_cell_measurement_theta_min      3.6560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.901
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.2051
_exptl_crystal_size_mid          0.0875
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            94322
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.343
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   38.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega -114.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -57.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00   -2.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  125.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   19.0000   60.0000 115

#__ type_ start__ end____ width___ exp.time_
  5 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   38.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4186 -125.0000   60.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   85.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   52.0000  137.2630 93

#__ type_ start__ end____ width___ exp.time_
 10 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 18 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 20 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 23 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   70.0000  169.1619 97

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
 26 omega   41.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 27 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 28 omega   37.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000    0.0000 105

#__ type_ start__ end____ width___ exp.time_
 29 omega   40.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 30 omega   36.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 31 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -123.0000  -53.7610 82

#__ type_ start__ end____ width___ exp.time_
 32 omega -117.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
 33 omega -114.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -57.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega -117.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000  -90.0000 105

#__ type_ start__ end____ width___ exp.time_
 35 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   38.0000   90.0000 79

#__ type_ start__ end____ width___ exp.time_
 36 omega -117.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000   90.0000 105

#__ type_ start__ end____ width___ exp.time_
 37 omega -116.00  -21.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -38.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 38 omega -117.00  -12.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 39 omega   84.00  132.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   60.0000  -57.6542 48

#__ type_ start__ end____ width___ exp.time_
 40 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   82.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   68.0000   -8.0117 96

#__ type_ start__ end____ width___ exp.time_
 42 omega   84.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   60.0000  -76.3925 94

#__ type_ start__ end____ width___ exp.time_
 43 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0188167000
_diffrn_orient_matrix_UB_12      0.0323180000
_diffrn_orient_matrix_UB_13      0.0787583000
_diffrn_orient_matrix_UB_21      0.0867622000
_diffrn_orient_matrix_UB_22      -0.0803981000
_diffrn_orient_matrix_UB_23      0.0164697000
_diffrn_orient_matrix_UB_31      0.0892061000
_diffrn_orient_matrix_UB_32      0.0422491000
_diffrn_orient_matrix_UB_33      -0.0373364000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14980
_reflns_number_total             15813
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_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)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -3.414
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         15813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.046
_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)+(0.1067P)²+4.5086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          
;
-- C(183) is positionally disordered over two positions, 
and was spilt into C(183) and C(184) and refined with an occupany ratio of 0.6:0.4. 
;
_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. Others
 Sof(C184)=Sof(H18J)=Sof(H18K)=Sof(H18L)=1-FVAR(1)
 Sof(C183)=Sof(H18G)=Sof(H18H)=Sof(H18I)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C50(H50), C60(H60), C70(H70)
3.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C29(H29), C23(H23), C20S(H20S), C13(H13), C21S(H21S), C32(H32),
 C22(H22), C12(H12), C37(H37), C18S(H18S), C27(H27), C17(H17), C33(H33),
 C12S(H12S), C31(H31), C19(H19), C17S(H17S), C11S(H11S), C19S(H19S), C5S(H5S),
 C13S(H13S), C14S(H14S), C10S(H10S), C3S(H3S), C4S(H4S), C6S(H6S), C7S(H7S)
3.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C61(H61A,H61B,H61C), C363(H36A,H36B,H36C), C71(H71A,H71B,
 H71C), C282(H28A,H28B,H28C), C15S(H15A,H15B,H15C), C383(H38A,H38B,H38C),
 C52(H52A,H52B,H52C), C281(H28D,H28E,H28F), C361(H36D,H36E,H36F), C263(H26A,
 H26B,H26C), C362(H36G,H36H,H36I), C162(H16A,H16B,H16C), C1S(H1SA,H1SB,H1SC),
 C382(H38D,H38E,H38F), C161(H16D,H16E,H16F), C262(H26D,H26E,H26F), C163(H16G,
 H16H,H16I), C8S(H8SA,H8SB,H8SC), C62(H62A,H62B,H62C), C381(H38G,H38H,H38I),
 C72(H72A,H72B,H72C), C261(H26G,H26H,H26I), C283(H28G,H28H,H28I), C181(H18A,
 H18B,H18C), C182(H18D,H18E,H18F), C183(H18G,H18H,H18I), C184(H18J,H18K,H18L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.44683(2) 0.20294(2) 0.19105(2) 0.01879(8) Uani 1 1 d . . . . .
O2 O 0.6139(2) 0.12628(15) 0.20236(14) 0.0218(5) Uani 1 1 d . . . . .
O1 O 0.2782(2) 0.28621(16) 0.20387(16) 0.0264(5) Uani 1 1 d . . . . .
O3 O 0.5122(2) 0.19361(15) 0.06147(13) 0.0233(5) Uani 1 1 d . . . . .
N5 N 0.6344(3) 0.03798(18) -0.00618(17) 0.0242(6) Uani 1 1 d . . . . .
N3 N 0.5165(2) 0.13167(19) 0.36453(16) 0.0222(6) Uani 1 1 d . . . . .
C51 C 0.6711(4) 0.3665(4) 0.2194(6) 0.080(2) Uani 1 1 d . . . . .
H51A H 0.671069 0.365344 0.166455 0.119 Uiso 1 1 calc GR . . . .
H51B H 0.742406 0.331660 0.224684 0.119 Uiso 1 1 calc GR . . . .
H51C H 0.656896 0.424151 0.231645 0.119 Uiso 1 1 calc GR . . . .
N2 N 0.4767(3) 0.38164(19) 0.26425(19) 0.0257(6) Uani 1 1 d . . . . .
N4 N 0.3419(3) 0.1782(2) 0.39431(18) 0.0250(6) Uani 1 1 d . . . . .
N1 N 0.3346(3) 0.42348(19) 0.22649(17) 0.0243(6) Uani 1 1 d . . . . .
N6 N 0.6194(3) -0.06210(18) 0.08067(18) 0.0242(6) Uani 1 1 d . . . . .
C61 C 0.1952(4) 0.3109(3) 0.4237(4) 0.0523(13) Uani 1 1 d . . . . .
H61A H 0.186296 0.303966 0.479005 0.078 Uiso 1 1 calc GR . . . .
H61B H 0.125348 0.344865 0.415396 0.078 Uiso 1 1 calc GR . . . .
H61C H 0.250289 0.338959 0.398196 0.078 Uiso 1 1 calc GR . . . .
C24 C 0.6303(3) 0.1204(2) 0.32802(19) 0.0214(6) Uani 1 1 d . . . . .
C50 C 0.5821(4) 0.3325(3) 0.2748(3) 0.0407(10) Uani 1 1 d . . . . .
H50 H 0.598366 0.274056 0.260402 0.049 Uiso 1 1 calc R . . . .
C39 C 0.7158(3) 0.1117(2) -0.1194(2) 0.0263(7) Uani 1 1 d . . . . .
H39 H 0.762282 0.058534 -0.138778 0.032 Uiso 1 1 calc R . . . .
C25 C 0.6764(3) 0.1175(2) 0.24642(19) 0.0210(6) Uani 1 1 d . . . . .
C34 C 0.6423(3) 0.1166(2) -0.0459(2) 0.0244(7) Uani 1 1 d . . . . .
C29 C 0.6938(3) 0.1120(2) 0.3760(2) 0.0239(7) Uani 1 1 d . . . . .
H29 H 0.659754 0.114822 0.430028 0.029 Uiso 1 1 calc R . . . .
C21 C 0.4327(3) 0.1785(2) 0.3355(2) 0.0225(6) Uani 1 1 d . . . . .
C363 C 0.5155(4) 0.3807(3) 0.0305(2) 0.0333(8) Uani 1 1 d . . . . .
H36A H 0.587868 0.388115 0.010523 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.514817 0.338360 0.072967 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.460412 0.433867 0.049229 0.050 Uiso 1 1 calc GR . . . .
C71 C 0.5316(4) -0.1537(3) 0.1767(2) 0.0327(8) Uani 1 1 d . . . . .
H71A H 0.460208 -0.111003 0.182403 0.049 Uiso 1 1 calc GR . . . .
H71B H 0.531493 -0.185505 0.225727 0.049 Uiso 1 1 calc GR . . . .
H71C H 0.546138 -0.191747 0.136763 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.2214(3) 0.3622(2) 0.1867(2) 0.0258(7) Uani 1 1 d . . . . .
C282 C 0.8588(5) 0.0125(4) 0.4575(3) 0.0524(14) Uani 1 1 d . . . . .
H28A H 0.781202 0.020350 0.484368 0.079 Uiso 1 1 calc GR . . . .
H28B H 0.897386 0.006394 0.495269 0.079 Uiso 1 1 calc GR . . . .
H28C H 0.890095 -0.037970 0.427533 0.079 Uiso 1 1 calc GR . . . .
C23 C 0.4755(3) 0.1031(2) 0.4397(2) 0.0268(7) Uani 1 1 d . . . . .
H23 H 0.517033 0.068783 0.471722 0.032 Uiso 1 1 calc R . . . .
C20S C 0.7543(4) 0.8857(3) 0.3206(2) 0.0384(9) Uani 1 1 d . . . . .
H20S H 0.795517 0.923389 0.301262 0.046 Uiso 1 1 calc R . . . .
C15S C 0.4577(4) 0.8932(4) 0.3786(3) 0.0449(11) Uani 1 1 d . . . . .
H15A H 0.425170 0.932444 0.420394 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.427664 0.846485 0.393628 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.440790 0.922100 0.332012 0.067 Uiso 1 1 calc GR . . . .
C60 C 0.2314(3) 0.2262(3) 0.3904(2) 0.0309(8) Uani 1 1 d . . . . .
H60 H 0.235324 0.235565 0.334801 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4198(3) 0.4621(2) 0.2895(2) 0.0290(8) Uani 1 1 d . . . . .
H13 H 0.440054 0.492783 0.317828 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1286(3) 0.3777(2) 0.1615(2) 0.0284(7) Uani 1 1 d . . . . .
C383 C 0.8067(4) 0.2647(3) -0.2832(2) 0.0357(9) Uani 1 1 d . . . . .
H38A H 0.733881 0.297580 -0.286866 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.859567 0.258155 -0.334822 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.827848 0.293751 -0.251714 0.054 Uiso 1 1 calc GR . . . .
C38 C 0.7220(3) 0.1836(2) -0.1647(2) 0.0264(7) Uani 1 1 d . . . . .
C70 C 0.6196(3) -0.1118(2) 0.1540(2) 0.0258(7) Uani 1 1 d . . . . .
H70 H 0.603103 -0.072922 0.195165 0.031 Uiso 1 1 calc R . . . .
C21S C 0.6424(4) 0.9141(3) 0.3336(2) 0.0337(8) Uani 1 1 d . . . . .
H21S H 0.607733 0.971268 0.322268 0.040 Uiso 1 1 calc R . . . .
C11 C 0.4257(3) 0.3553(2) 0.2254(2) 0.0235(7) Uani 1 1 d . . . . .
C28 C 0.8053(3) 0.0998(2) 0.3468(2) 0.0253(7) Uani 1 1 d . . . . .
C32 C 0.6361(3) -0.0290(2) -0.0417(2) 0.0292(8) Uani 1 1 d . . . . .
H32 H 0.642418 -0.030799 -0.094401 0.035 Uiso 1 1 calc R . . . .
C52 C 0.5775(6) 0.3287(4) 0.3588(4) 0.071(2) Uani 1 1 d . . . . .
H52A H 0.649320 0.295883 0.364417 0.107 Uiso 1 1 calc GR . . . .
H52B H 0.522972 0.302333 0.390508 0.107 Uiso 1 1 calc GR . . . .
H52C H 0.557348 0.385585 0.375711 0.107 Uiso 1 1 calc GR . . . .
C22 C 0.3666(3) 0.1330(2) 0.4584(2) 0.0271(7) Uani 1 1 d . . . . .
H22 H 0.315923 0.124836 0.506379 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3315(3) 0.4878(2) 0.2663(2) 0.0288(8) Uani 1 1 d . . . . .
H12 H 0.276227 0.540585 0.275300 0.035 Uiso 1 1 calc R . . . .
C281 C 0.9922(4) 0.0724(3) 0.3617(3) 0.0388(10) Uani 1 1 d . . . . .
H28D H 1.030971 0.066181 0.399414 0.058 Uiso 1 1 calc GR . . . .
H28E H 1.002448 0.119683 0.325758 0.058 Uiso 1 1 calc GR . . . .
H28F H 1.021305 0.021091 0.333156 0.058 Uiso 1 1 calc GR . . . .
C26 C 0.7900(3) 0.1062(2) 0.2164(2) 0.0214(6) Uani 1 1 d . . . . .
C361 C 0.4930(4) 0.4200(2) -0.0988(2) 0.0341(8) Uani 1 1 d . . . . .
H36D H 0.436845 0.472668 -0.079686 0.051 Uiso 1 1 calc GR . . . .
H36E H 0.479228 0.402942 -0.141970 0.051 Uiso 1 1 calc GR . . . .
H36F H 0.565100 0.427903 -0.116231 0.051 Uiso 1 1 calc GR . . . .
C280 C 0.8706(3) 0.0885(3) 0.4034(2) 0.0319(8) Uani 1 1 d . . . . .
C14 C 0.2519(3) 0.4319(2) 0.1913(2) 0.0254(7) Uani 1 1 d . . . . .
C37 C 0.6478(3) 0.2592(2) -0.1338(2) 0.0264(7) Uani 1 1 d . . . . .
H37 H 0.648990 0.308955 -0.164851 0.032 Uiso 1 1 calc R . . . .
C18S C 0.7443(5) 0.7482(3) 0.3639(3) 0.0440(11) Uani 1 1 d . . . . .
H18S H 0.779490 0.690780 0.373866 0.053 Uiso 1 1 calc R . . . .
C27 C 0.8503(3) 0.0977(2) 0.2674(2) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.926284 0.090164 0.246215 0.029 Uiso 1 1 calc R . . . .
C263 C 0.7903(4) 0.1706(3) 0.0817(2) 0.0345(9) Uani 1 1 d . . . . .
H26A H 0.717185 0.168005 0.088700 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.832776 0.165349 0.027081 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.783946 0.224357 0.098888 0.052 Uiso 1 1 calc GR . . . .
C362 C 0.3736(3) 0.3460(2) -0.0060(2) 0.0315(8) Uani 1 1 d . . . . .
H36G H 0.367807 0.303696 0.036311 0.047 Uiso 1 1 calc GR . . . .
H36H H 0.357212 0.330135 -0.048484 0.047 Uiso 1 1 calc GR . . . .
H36I H 0.321342 0.400394 0.012215 0.047 Uiso 1 1 calc GR . . . .
C35 C 0.5731(3) 0.1924(2) -0.0111(2) 0.0232(7) Uani 1 1 d . . . . .
C17 C 0.0810(3) 0.4586(3) 0.1350(2) 0.0328(8) Uani 1 1 d . . . . .
H17 H 0.019432 0.468308 0.117782 0.039 Uiso 1 1 calc R . . . .
C162 C 0.0758(5) 0.2503(4) 0.2339(3) 0.0540(14) Uani 1 1 d . . . . .
H16A H 0.149053 0.215492 0.235240 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.032658 0.214357 0.234974 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.039942 0.285559 0.278651 0.081 Uiso 1 1 calc GR . . . .
C1S C 0.0035(7) 0.5541(6) 0.3587(6) 0.099(3) Uani 1 1 d . . . . .
H1SA H 0.043866 0.538428 0.305280 0.148 Uiso 1 1 calc GR . . . .
H1SB H 0.055214 0.549934 0.386351 0.148 Uiso 1 1 calc GR . . . .
H1SC H -0.045574 0.611744 0.359253 0.148 Uiso 1 1 calc GR . . . .
C382 C 0.7741(4) 0.1331(3) -0.2968(2) 0.0348(8) Uani 1 1 d . . . . .
H38D H 0.703294 0.167303 -0.303333 0.052 Uiso 1 1 calc GR . . . .
H38E H 0.769284 0.078674 -0.272560 0.052 Uiso 1 1 calc GR . . . .
H38F H 0.830006 0.124905 -0.347158 0.052 Uiso 1 1 calc GR . . . .
C360 C 0.4896(3) 0.3519(2) -0.0339(2) 0.0272(7) Uani 1 1 d . . . . .
C33 C 0.6270(3) -0.0909(2) 0.0125(2) 0.0294(8) Uani 1 1 d . . . . .
H33 H 0.625948 -0.144585 0.005125 0.035 Uiso 1 1 calc R . . . .
C161 C 0.1632(4) 0.2495(3) 0.0931(3) 0.0458(11) Uani 1 1 d . . . . .
H16D H 0.172643 0.283173 0.044687 0.069 Uiso 1 1 calc GR . . . .
H16E H 0.132805 0.206256 0.089689 0.069 Uiso 1 1 calc GR . . . .
H16F H 0.234145 0.222936 0.102294 0.069 Uiso 1 1 calc GR . . . .
C262 C 0.9674(3) 0.0999(3) 0.1076(2) 0.0365(9) Uani 1 1 d . . . . .
H26D H 0.967892 0.148969 0.129054 0.055 Uiso 1 1 calc GR . . . .
H26E H 0.997665 0.102944 0.051416 0.055 Uiso 1 1 calc GR . . . .
H26F H 1.011806 0.048951 0.128355 0.055 Uiso 1 1 calc GR . . . .
C163 C -0.0288(4) 0.3401(3) 0.1486(3) 0.0419(10) Uani 1 1 d . . . . .
H16G H -0.077903 0.380283 0.188128 0.063 Uiso 1 1 calc GR . . . .
H16H H -0.057743 0.293723 0.152948 0.063 Uiso 1 1 calc GR . . . .
H16I H -0.023459 0.367976 0.097476 0.063 Uiso 1 1 calc GR . . . .
C36 C 0.5723(3) 0.2666(2) -0.0605(2) 0.0239(7) Uani 1 1 d . . . . .
C8S C 0.6982(7) 0.5944(5) 0.2282(6) 0.084(2) Uani 1 1 d . . . . .
H8SA H 0.671019 0.586071 0.188030 0.126 Uiso 1 1 calc GR . . . .
H8SB H 0.762195 0.546634 0.231122 0.126 Uiso 1 1 calc GR . . . .
H8SC H 0.718710 0.645773 0.215915 0.126 Uiso 1 1 calc GR . . . .
C160 C 0.0848(3) 0.3061(3) 0.1597(3) 0.0352(9) Uani 1 1 d . . . . .
C12S C 0.4567(7) 0.6192(5) 0.4459(4) 0.073(2) Uani 1 1 d . . . . .
H12S H 0.403451 0.625931 0.495225 0.088 Uiso 1 1 calc R . . . .
C31 C 0.6235(3) 0.0164(2) 0.0681(2) 0.0236(7) Uani 1 1 d . . . . .
H31 H 0.619440 0.050851 0.105703 0.028 Uiso 1 1 calc R . . . .
C18 C 0.1183(4) 0.5261(3) 0.1321(2) 0.0336(8) Uani 1 1 d . . . . .
C19 C 0.2042(3) 0.5109(2) 0.1620(2) 0.0301(8) Uani 1 1 d . . . . .
H19 H 0.230988 0.555418 0.162349 0.036 Uiso 1 1 calc R . . . .
C62 C 0.1525(4) 0.1776(4) 0.4283(4) 0.0567(15) Uani 1 1 d . . . . .
H62A H 0.182253 0.121862 0.407041 0.085 Uiso 1 1 calc GR . . . .
H62B H 0.082421 0.207273 0.418612 0.085 Uiso 1 1 calc GR . . . .
H62C H 0.141522 0.171962 0.483927 0.085 Uiso 1 1 calc GR . . . .
C17S C 0.6328(4) 0.7767(3) 0.3776(2) 0.0376(9) Uani 1 1 d . . . . .
H17S H 0.591909 0.738859 0.397124 0.045 Uiso 1 1 calc R . . . .
C11S C 0.5627(8) 0.5710(5) 0.4387(6) 0.085(3) Uani 1 1 d . . . . .
H11S H 0.581903 0.543404 0.483164 0.102 Uiso 1 1 calc R . . . .
C381 C 0.9196(4) 0.1292(3) -0.2405(3) 0.0381(9) Uani 1 1 d . . . . .
H38G H 0.972271 0.125194 -0.292186 0.057 Uiso 1 1 calc GR . . . .
H38H H 0.921642 0.072839 -0.218209 0.057 Uiso 1 1 calc GR . . . .
H38I H 0.938558 0.158439 -0.207835 0.057 Uiso 1 1 calc GR . . . .
C16S C 0.5795(4) 0.8604(3) 0.3631(2) 0.0320(8) Uani 1 1 d . . . . .
C380 C 0.8048(3) 0.1777(3) -0.2454(2) 0.0296(8) Uani 1 1 d . . . . .
C260 C 0.8487(3) 0.0981(2) 0.1298(2) 0.0257(7) Uani 1 1 d . . . . .
C19S C 0.8059(4) 0.8026(3) 0.3357(3) 0.0448(11) Uani 1 1 d . . . . .
H19S H 0.882722 0.782701 0.326873 0.054 Uiso 1 1 calc R . . . .
C72 C 0.7333(4) -0.1745(2) 0.1451(2) 0.0336(8) Uani 1 1 d . . . . .
H72A H 0.749486 -0.214792 0.106679 0.050 Uiso 1 1 calc GR . . . .
H72B H 0.735972 -0.204150 0.194601 0.050 Uiso 1 1 calc GR . . . .
H72C H 0.787532 -0.144696 0.128195 0.050 Uiso 1 1 calc GR . . . .
C261 C 0.8542(4) 0.0135(3) 0.1073(2) 0.0338(8) Uani 1 1 d . . . . .
H26G H 0.907215 -0.031382 0.127435 0.051 Uiso 1 1 calc GR . . . .
H26H H 0.876788 0.011793 0.051111 0.051 Uiso 1 1 calc GR . . . .
H26I H 0.781998 0.005877 0.129089 0.051 Uiso 1 1 calc GR . . . .
C283 C 0.8279(5) 0.1669(4) 0.4495(3) 0.0562(14) Uani 1 1 d . . . . .
H28G H 0.751545 0.175102 0.480195 0.084 Uiso 1 1 calc GR . . . .
H28H H 0.832788 0.215490 0.414108 0.084 Uiso 1 1 calc GR . . . .
H28I H 0.871924 0.160440 0.483706 0.084 Uiso 1 1 calc GR . . . .
C5S C -0.1767(8) 0.3846(5) 0.4704(5) 0.090(2) Uani 1 1 d . . . . .
H5S H -0.214570 0.345621 0.495013 0.108 Uiso 1 1 calc R . . . .
C13S C 0.4275(6) 0.6579(4) 0.3815(3) 0.0559(14) Uani 1 1 d . . . . .
H13S H 0.353961 0.690633 0.385990 0.067 Uiso 1 1 calc R . . . .
C180 C 0.0754(5) 0.6107(3) 0.0923(3) 0.0496(13) Uani 1 1 d . . . . .
C14S C 0.5066(5) 0.6484(3) 0.3098(4) 0.0536(13) Uani 1 1 d . . . . .
H14S H 0.486369 0.674987 0.265499 0.064 Uiso 1 1 calc R . . . .
C9S C 0.6131(6) 0.6017(4) 0.3019(4) 0.0637(16) Uani 1 1 d . . . . .
C2S C -0.0625(6) 0.4959(5) 0.3973(4) 0.0721(18) Uani 1 1 d . . . . .
C10S C 0.6392(7) 0.5622(4) 0.3702(6) 0.079(2) Uani 1 1 d . . . . .
H10S H 0.712297 0.529102 0.366795 0.095 Uiso 1 1 calc R . . . .
C3S C -0.0675(6) 0.4373(5) 0.3571(4) 0.079(2) Uani 1 1 d . . . . .
H3S H -0.031241 0.434980 0.303317 0.095 Uiso 1 1 calc R . . . .
C4S C -0.1226(7) 0.3818(5) 0.3916(5) 0.084(2) Uani 1 1 d . . . . .
H4S H -0.124254 0.341376 0.362078 0.100 Uiso 1 1 calc R . . . .
C6S C -0.1749(8) 0.4434(6) 0.5118(5) 0.097(3) Uani 1 1 d . . . . .
H6S H -0.212095 0.446044 0.565436 0.116 Uiso 1 1 calc R . . . .
C7S C -0.1181(8) 0.4999(6) 0.4752(5) 0.096(3) Uani 1 1 d . . . . .
H7S H -0.117631 0.541449 0.504035 0.115 Uiso 1 1 calc R . . . .
Br1 Br 0.36379(5) 0.06653(3) 0.22773(3) 0.04758(13) Uani 1 1 d . . . . .
C181 C -0.0308(4) 0.6203(4) 0.0760(4) 0.0569(15) Uani 1 1 d . . . . .
H18A H -0.016754 0.579138 0.038975 0.085 Uiso 1 1 calc GR . . . .
H18B H -0.058371 0.676865 0.054519 0.085 Uiso 1 1 calc GR . . . .
H18C H -0.085156 0.611188 0.123998 0.085 Uiso 1 1 calc GR . . . .
C182 C 0.1588(5) 0.6137(5) 0.0122(5) 0.091(3) Uani 1 1 d . . . . .
H18D H 0.222658 0.623076 0.017809 0.136 Uiso 1 1 calc GR . . . .
H18E H 0.125082 0.659411 -0.019709 0.136 Uiso 1 1 calc GR . . . .
H18F H 0.181633 0.560471 -0.012401 0.136 Uiso 1 1 calc GR . . . .
C183 C 0.081(2) 0.6834(6) 0.1265(9) 0.067(6) Uani 0.60(3) 1 d . . P A 1
H18G H 0.040391 0.684691 0.181569 0.101 Uiso 0.60(3) 1 calc GR . P A 1
H18H H 0.048521 0.735722 0.100562 0.101 Uiso 0.60(3) 1 calc GR . P A 1
H18I H 0.157345 0.677094 0.119765 0.101 Uiso 0.60(3) 1 calc GR . P A 1
C184 C 0.008(2) 0.6746(9) 0.1655(16) 0.058(7) Uani 0.40(3) 1 d . . P A 2
H18J H -0.049392 0.654233 0.201855 0.087 Uiso 0.40(3) 1 calc GR . P A 2
H18K H -0.023971 0.731054 0.145920 0.087 Uiso 0.40(3) 1 calc GR . P A 2
H18L H 0.059441 0.676015 0.191714 0.087 Uiso 0.40(3) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.271(2) . ?
Eu1 O1 2.209(3) . ?
Eu1 O3 2.264(2) . ?
Eu1 C21 2.585(3) . ?
Eu1 C11 2.661(4) . ?
Eu1 Br1 2.8229(5) . ?
O2 C25 1.323(4) . ?
O1 C15 1.315(4) . ?
O3 C35 1.319(4) . ?
N5 C34 1.447(5) . ?
N5 C32 1.389(5) . ?
N5 C31 1.336(5) . ?
N3 C24 1.431(5) . ?
N3 C21 1.374(5) . ?
N3 C23 1.393(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.528(8) . ?
N2 C50 1.457(5) . ?
N2 C13 1.385(5) . ?
N2 C11 1.359(5) . ?
N4 C21 1.350(5) . ?
N4 C60 1.471(5) . ?
N4 C22 1.384(5) . ?
N1 C11 1.377(5) . ?
N1 C12 1.390(5) . ?
N1 C14 1.438(5) . ?
N6 C70 1.484(4) . ?
N6 C33 1.377(5) . ?
N6 C31 1.339(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C60 1.509(7) . ?
C24 C25 1.426(5) . ?
C24 C29 1.394(5) . ?
C50 H50 1.0000 . ?
C50 C52 1.522(8) . ?
C39 H39 0.9500 . ?
C39 C34 1.385(5) . ?
C39 C38 1.387(5) . ?
C25 C26 1.418(5) . ?
C34 C35 1.407(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.389(5) . ?
C363 H36A 0.9800 . ?
C363 H36B 0.9800 . ?
C363 H36C 0.9800 . ?
C363 C360 1.534(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.516(5) . ?
C15 C16 1.422(5) . ?
C15 C14 1.409(5) . ?
C282 H28A 0.9800 . ?
C282 H28B 0.9800 . ?
C282 H28C 0.9800 . ?
C282 C280 1.531(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.337(6) . ?
C20S H20S 0.9500 . ?
C20S C21S 1.384(7) . ?
C20S C19S 1.381(7) . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C15S C16S 1.503(6) . ?
C60 H60 1.0000 . ?
C60 C62 1.508(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.325(6) . ?
C16 C17 1.399(5) . ?
C16 C160 1.540(6) . ?
C383 H38A 0.9800 . ?
C383 H38B 0.9800 . ?
C383 H38C 0.9800 . ?
C383 C380 1.544(6) . ?
C38 C37 1.397(5) . ?
C38 C380 1.533(5) . ?
C70 H70 1.0000 . ?
C70 C72 1.525(5) . ?
C21S H21S 0.9500 . ?
C21S C16S 1.397(6) . ?
C28 C280 1.538(5) . ?
C28 C27 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.348(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C22 H22 0.9500 . ?
C12 H12 0.9500 . ?
C281 H28D 0.9800 . ?
C281 H28E 0.9800 . ?
C281 H28F 0.9800 . ?
C281 C280 1.527(6) . ?
C26 C27 1.407(5) . ?
C26 C260 1.533(5) . ?
C361 H36D 0.9800 . ?
C361 H36E 0.9800 . ?
C361 H36F 0.9800 . ?
C361 C360 1.537(5) . ?
C280 C283 1.523(7) . ?
C14 C19 1.394(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.394(5) . ?
C18S H18S 0.9500 . ?
C18S C17S 1.377(7) . ?
C18S C19S 1.392(8) . ?
C27 H27 0.9500 . ?
C263 H26A 0.9800 . ?
C263 H26B 0.9800 . ?
C263 H26C 0.9800 . ?
C263 C260 1.554(5) . ?
C362 H36G 0.9800 . ?
C362 H36H 0.9800 . ?
C362 H36I 0.9800 . ?
C362 C360 1.530(6) . ?
C35 C36 1.440(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 C160 1.537(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.510(12) . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C382 C380 1.533(5) . ?
C360 C36 1.531(5) . ?
C33 H33 0.9500 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C161 C160 1.536(7) . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C262 H26F 0.9800 . ?
C262 C260 1.546(5) . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C163 C160 1.534(6) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S C9S 1.453(11) . ?
C12S H12S 0.9500 . ?
C12S C11S 1.371(12) . ?
C12S C13S 1.380(8) . ?
C31 H31 0.9500 . ?
C18 C19 1.389(6) . ?
C18 C180 1.532(6) . ?
C19 H19 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C17S H17S 0.9500 . ?
C17S C16S 1.391(6) . ?
C11S H11S 0.9500 . ?
C11S C10S 1.335(13) . ?
C381 H38G 0.9800 . ?
C381 H38H 0.9800 . ?
C381 H38I 0.9800 . ?
C381 C380 1.530(6) . ?
C260 C261 1.529(5) . ?
C19S H19S 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C261 H26G 0.9800 . ?
C261 H26H 0.9800 . ?
C261 H26I 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.392(11) . ?
C5S C6S 1.359(13) . ?
C13S H13S 0.9500 . ?
C13S C14S 1.390(9) . ?
C180 C181 1.529(8) . ?
C180 C182 1.542(10) . ?
C180 C183 1.506(12) . ?
C180 C184 1.67(2) . ?
C14S H14S 0.9500 . ?
C14S C9S 1.369(9) . ?
C9S C10S 1.430(11) . ?
C2S C3S 1.361(11) . ?
C2S C7S 1.382(11) . ?
C10S H10S 0.9500 . ?
C3S H3S 0.9500 . ?
C3S C4S 1.362(11) . ?
C4S H4S 0.9500 . ?
C6S H6S 0.9500 . ?
C6S C7S 1.398(13) . ?
C7S H7S 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?

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
_geom_angle_publ_flag
O2 Eu1 C21 71.17(10) . . ?
O2 Eu1 C11 102.74(10) . . ?
O2 Eu1 Br1 94.53(6) . . ?
O1 Eu1 O2 168.14(10) . . ?
O1 Eu1 O3 100.38(10) . . ?
O1 Eu1 C21 97.92(11) . . ?
O1 Eu1 C11 69.90(10) . . ?
O1 Eu1 Br1 87.93(7) . . ?
O3 Eu1 O2 90.72(9) . . ?
O3 Eu1 C21 161.61(11) . . ?
O3 Eu1 C11 108.45(10) . . ?
O3 Eu1 Br1 98.84(6) . . ?
C21 Eu1 C11 79.59(11) . . ?
C21 Eu1 Br1 79.98(8) . . ?
C11 Eu1 Br1 147.23(8) . . ?
C25 O2 Eu1 140.9(2) . . ?
C15 O1 Eu1 142.7(2) . . ?
C35 O3 Eu1 164.1(2) . . ?
C32 N5 C34 123.6(3) . . ?
C31 N5 C34 128.0(3) . . ?
C31 N5 C32 108.3(3) . . ?
C21 N3 C24 126.2(3) . . ?
C21 N3 C23 110.6(3) . . ?
C23 N3 C24 122.9(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C13 N2 C50 123.7(3) . . ?
C11 N2 C50 123.9(3) . . ?
C11 N2 C13 112.3(3) . . ?
C21 N4 C60 122.5(3) . . ?
C21 N4 C22 112.0(3) . . ?
C22 N4 C60 125.4(3) . . ?
C11 N1 C12 110.8(3) . . ?
C11 N1 C14 127.2(3) . . ?
C12 N1 C14 122.0(3) . . ?
C33 N6 C70 126.3(3) . . ?
C31 N6 C70 124.7(3) . . ?
C31 N6 C33 108.7(3) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
C25 C24 N3 121.4(3) . . ?
C29 C24 N3 116.9(3) . . ?
C29 C24 C25 121.7(3) . . ?
C51 C50 H50 107.4 . . ?
N2 C50 C51 109.5(4) . . ?
N2 C50 H50 107.4 . . ?
N2 C50 C52 111.0(4) . . ?
C52 C50 C51 113.8(5) . . ?
C52 C50 H50 107.4 . . ?
C34 C39 H39 119.7 . . ?
C34 C39 C38 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
O2 C25 C24 120.4(3) . . ?
O2 C25 C26 123.0(3) . . ?
C26 C25 C24 116.6(3) . . ?
C39 C34 N5 116.3(3) . . ?
C39 C34 C35 123.9(3) . . ?
C35 C34 N5 119.7(3) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 C24 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
N3 C21 Eu1 125.3(2) . . ?
N4 C21 Eu1 126.2(2) . . ?
N4 C21 N3 103.7(3) . . ?
H36A C363 H36B 109.5 . . ?
H36A C363 H36C 109.5 . . ?
H36B C363 H36C 109.5 . . ?
C360 C363 H36A 109.5 . . ?
C360 C363 H36B 109.5 . . ?
C360 C363 H36C 109.5 . . ?
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 . . ?
O1 C15 C16 122.0(3) . . ?
O1 C15 C14 120.8(3) . . ?
C14 C15 C16 117.3(3) . . ?
H28A C282 H28B 109.5 . . ?
H28A C282 H28C 109.5 . . ?
H28B C282 H28C 109.5 . . ?
C280 C282 H28A 109.5 . . ?
C280 C282 H28B 109.5 . . ?
C280 C282 H28C 109.5 . . ?
N3 C23 H23 126.5 . . ?
C22 C23 N3 107.0(3) . . ?
C22 C23 H23 126.5 . . ?
C21S C20S H20S 120.0 . . ?
C19S C20S H20S 120.0 . . ?
C19S C20S C21S 120.0(4) . . ?
H15A C15S H15B 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C16S C15S H15A 109.5 . . ?
C16S C15S H15B 109.5 . . ?
C16S C15S H15C 109.5 . . ?
N4 C60 C61 110.0(4) . . ?
N4 C60 H60 107.5 . . ?
N4 C60 C62 111.2(4) . . ?
C61 C60 H60 107.5 . . ?
C62 C60 C61 112.9(4) . . ?
C62 C60 H60 107.5 . . ?
N2 C13 H13 126.7 . . ?
C12 C13 N2 106.5(3) . . ?
C12 C13 H13 126.7 . . ?
C15 C16 C160 120.8(3) . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 C160 120.6(3) . . ?
H38A C383 H38B 109.5 . . ?
H38A C383 H38C 109.5 . . ?
H38B C383 H38C 109.5 . . ?
C380 C383 H38A 109.5 . . ?
C380 C383 H38B 109.5 . . ?
C380 C383 H38C 109.5 . . ?
C39 C38 C37 116.6(3) . . ?
C39 C38 C380 120.2(3) . . ?
C37 C38 C380 123.2(3) . . ?
N6 C70 C71 110.1(3) . . ?
N6 C70 H70 108.4 . . ?
N6 C70 C72 108.9(3) . . ?
C71 C70 H70 108.4 . . ?
C71 C70 C72 112.6(3) . . ?
C72 C70 H70 108.4 . . ?
C20S C21S H21S 119.4 . . ?
C20S C21S C16S 121.2(4) . . ?
C16S C21S H21S 119.4 . . ?
N2 C11 Eu1 131.5(2) . . ?
N2 C11 N1 102.8(3) . . ?
N1 C11 Eu1 123.4(2) . . ?
C29 C28 C280 118.9(3) . . ?
C27 C28 C29 116.7(3) . . ?
C27 C28 C280 124.5(3) . . ?
N5 C32 H32 126.4 . . ?
C33 C32 N5 107.1(3) . . ?
C33 C32 H32 126.4 . . ?
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 . . ?
N4 C22 H22 126.6 . . ?
C23 C22 N4 106.7(3) . . ?
C23 C22 H22 126.6 . . ?
N1 C12 H12 126.2 . . ?
C13 C12 N1 107.6(3) . . ?
C13 C12 H12 126.2 . . ?
H28D C281 H28E 109.5 . . ?
H28D C281 H28F 109.5 . . ?
H28E C281 H28F 109.5 . . ?
C280 C281 H28D 109.5 . . ?
C280 C281 H28E 109.5 . . ?
C280 C281 H28F 109.5 . . ?
C25 C26 C260 120.8(3) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 C260 119.8(3) . . ?
H36D C361 H36E 109.5 . . ?
H36D C361 H36F 109.5 . . ?
H36E C361 H36F 109.5 . . ?
C360 C361 H36D 109.5 . . ?
C360 C361 H36E 109.5 . . ?
C360 C361 H36F 109.5 . . ?
C282 C280 C28 109.0(3) . . ?
C281 C280 C282 107.5(4) . . ?
C281 C280 C28 111.8(3) . . ?
C283 C280 C282 110.2(4) . . ?
C283 C280 C28 109.8(4) . . ?
C283 C280 C281 108.6(4) . . ?
C15 C14 N1 120.7(3) . . ?
C19 C14 N1 117.6(3) . . ?
C19 C14 C15 121.7(4) . . ?
C38 C37 H37 117.8 . . ?
C36 C37 C38 124.5(3) . . ?
C36 C37 H37 117.8 . . ?
C17S C18S H18S 119.7 . . ?
C17S C18S C19S 120.7(4) . . ?
C19S C18S H18S 119.7 . . ?
C28 C27 C26 123.9(3) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
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 . . ?
H36G C362 H36H 109.5 . . ?
H36G C362 H36I 109.5 . . ?
H36H C362 H36I 109.5 . . ?
C360 C362 H36G 109.5 . . ?
C360 C362 H36H 109.5 . . ?
C360 C362 H36I 109.5 . . ?
O3 C35 C34 121.2(3) . . ?
O3 C35 C36 123.3(3) . . ?
C34 C35 C36 115.5(3) . . ?
C16 C17 H17 118.0 . . ?
C18 C17 C16 124.0(4) . . ?
C18 C17 H17 118.0 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C160 C162 H16A 109.5 . . ?
C160 C162 H16B 109.5 . . ?
C160 C162 H16C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H38D C382 H38E 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C380 C382 H38D 109.5 . . ?
C380 C382 H38E 109.5 . . ?
C380 C382 H38F 109.5 . . ?
C363 C360 C361 107.0(3) . . ?
C362 C360 C363 110.6(3) . . ?
C362 C360 C361 107.1(3) . . ?
C362 C360 C36 110.0(3) . . ?
C36 C360 C363 109.6(3) . . ?
C36 C360 C361 112.5(3) . . ?
N6 C33 H33 126.3 . . ?
C32 C33 N6 107.4(3) . . ?
C32 C33 H33 126.3 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
C160 C161 H16F 109.5 . . ?
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 . . ?
H16G C163 H16H 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C160 C163 H16G 109.5 . . ?
C160 C163 H16H 109.5 . . ?
C160 C163 H16I 109.5 . . ?
C37 C36 C35 118.5(3) . . ?
C37 C36 C360 120.3(3) . . ?
C35 C36 C360 121.1(3) . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C9S C8S H8SA 109.5 . . ?
C9S C8S H8SB 109.5 . . ?
C9S C8S H8SC 109.5 . . ?
C162 C160 C16 112.7(4) . . ?
C161 C160 C16 109.5(4) . . ?
C161 C160 C162 107.0(4) . . ?
C163 C160 C16 111.3(4) . . ?
C163 C160 C162 107.4(4) . . ?
C163 C160 C161 108.8(4) . . ?
C11S C12S H12S 120.0 . . ?
C11S C12S C13S 119.9(8) . . ?
C13S C12S H12S 120.0 . . ?
N5 C31 N6 108.4(3) . . ?
N5 C31 H31 125.8 . . ?
N6 C31 H31 125.8 . . ?
C17 C18 C180 122.9(4) . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 C180 120.4(4) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C18S C17S H17S 119.6 . . ?
C18S C17S C16S 120.8(4) . . ?
C16S C17S H17S 119.6 . . ?
C12S C11S H11S 119.5 . . ?
C10S C11S C12S 120.9(7) . . ?
C10S C11S H11S 119.5 . . ?
H38G C381 H38H 109.5 . . ?
H38G C381 H38I 109.5 . . ?
H38H C381 H38I 109.5 . . ?
C380 C381 H38G 109.5 . . ?
C380 C381 H38H 109.5 . . ?
C380 C381 H38I 109.5 . . ?
C21S C16S C15S 120.3(4) . . ?
C17S C16S C15S 121.7(4) . . ?
C17S C16S C21S 118.1(4) . . ?
C38 C380 C383 112.2(3) . . ?
C38 C380 C382 109.0(3) . . ?
C382 C380 C383 108.3(3) . . ?
C381 C380 C383 107.5(3) . . ?
C381 C380 C38 109.7(3) . . ?
C381 C380 C382 110.2(3) . . ?
C26 C260 C263 111.9(3) . . ?
C26 C260 C262 112.6(3) . . ?
C262 C260 C263 106.1(3) . . ?
C261 C260 C26 108.0(3) . . ?
C261 C260 C263 110.7(3) . . ?
C261 C260 C262 107.3(3) . . ?
C20S C19S C18S 119.3(5) . . ?
C20S C19S H19S 120.4 . . ?
C18S C19S H19S 120.4 . . ?
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 . . ?
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 . . ?
C280 C283 H28G 109.5 . . ?
C280 C283 H28H 109.5 . . ?
C280 C283 H28I 109.5 . . ?
H28G C283 H28H 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C4S C5S H5S 120.2 . . ?
C6S C5S H5S 120.2 . . ?
C6S C5S C4S 119.5(9) . . ?
C12S C13S H13S 120.3 . . ?
C12S C13S C14S 119.4(7) . . ?
C14S C13S H13S 120.3 . . ?
C18 C180 C182 107.8(5) . . ?
C18 C180 C184 103.0(8) . . ?
C181 C180 C18 112.2(4) . . ?
C181 C180 C182 104.8(5) . . ?
C181 C180 C184 91.6(8) . . ?
C182 C180 C184 135.7(12) . . ?
C183 C180 C18 113.6(5) . . ?
C183 C180 C181 117.5(9) . . ?
C183 C180 C182 99.1(10) . . ?
C13S C14S H14S 119.3 . . ?
C9S C14S C13S 121.3(6) . . ?
C9S C14S H14S 119.3 . . ?
C14S C9S C8S 122.3(7) . . ?
C14S C9S C10S 117.2(7) . . ?
C10S C9S C8S 120.5(7) . . ?
C3S C2S C1S 121.3(7) . . ?
C3S C2S C7S 118.3(8) . . ?
C7S C2S C1S 120.4(8) . . ?
C11S C10S C9S 121.2(7) . . ?
C11S C10S H10S 119.4 . . ?
C9S C10S H10S 119.4 . . ?
C2S C3S H3S 118.9 . . ?
C2S C3S C4S 122.1(7) . . ?
C4S C3S H3S 118.9 . . ?
C5S C4S H4S 120.2 . . ?
C3S C4S C5S 119.7(8) . . ?
C3S C4S H4S 120.2 . . ?
C5S C6S H6S 120.1 . . ?
C5S C6S C7S 119.8(8) . . ?
C7S C6S H6S 120.1 . . ?
C2S C7S C6S 120.5(8) . . ?
C2S C7S H7S 119.8 . . ?
C6S C7S H7S 119.8 . . ?
C180 C181 H18A 109.5 . . ?
C180 C181 H18B 109.5 . . ?
C180 C181 H18C 109.5 . . ?
H18A C181 H18B 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C180 C182 H18D 109.5 . . ?
C180 C182 H18E 109.5 . . ?
C180 C182 H18F 109.5 . . ?
H18D C182 H18E 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C180 C183 H18G 109.5 . . ?
C180 C183 H18H 109.5 . . ?
C180 C183 H18I 109.5 . . ?
H18G C183 H18H 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C180 C184 H18J 109.5 . . ?
C180 C184 H18K 109.5 . . ?
C180 C184 H18L 109.5 . . ?
H18J C184 H18K 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O2 C25 C24 41.0(5) . . . . ?
Eu1 O2 C25 C26 -138.1(3) . . . . ?
Eu1 O1 C15 C16 138.5(3) . . . . ?
Eu1 O1 C15 C14 -40.4(6) . . . . ?
Eu1 O3 C35 C34 96.7(8) . . . . ?
Eu1 O3 C35 C36 -84.7(9) . . . . ?
O2 C25 C26 C27 179.7(3) . . . . ?
O2 C25 C26 C260 -3.8(5) . . . . ?
O1 C15 C16 C17 -171.9(4) . . . . ?
O1 C15 C16 C160 5.1(6) . . . . ?
O1 C15 C14 N1 -10.0(6) . . . . ?
O1 C15 C14 C19 169.6(4) . . . . ?
O3 C35 C36 C37 173.5(3) . . . . ?
O3 C35 C36 C360 -7.3(5) . . . . ?
N5 C34 C35 O3 10.1(5) . . . . ?
N5 C34 C35 C36 -168.6(3) . . . . ?
N5 C32 C33 N6 0.2(5) . . . . ?
N3 C24 C25 O2 0.8(5) . . . . ?
N3 C24 C25 C26 179.9(3) . . . . ?
N3 C24 C29 C28 179.2(3) . . . . ?
N3 C23 C22 N4 1.0(4) . . . . ?
N2 C13 C12 N1 -0.4(4) . . . . ?
N1 C14 C19 C18 -175.3(4) . . . . ?
C24 N3 C21 Eu1 30.7(5) . . . . ?
C24 N3 C21 N4 -172.6(3) . . . . ?
C24 N3 C23 C22 172.4(3) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C24 C25 C26 C260 177.1(3) . . . . ?
C24 C29 C28 C280 -178.2(3) . . . . ?
C24 C29 C28 C27 1.1(5) . . . . ?
C50 N2 C13 C12 176.9(4) . . . . ?
C50 N2 C11 Eu1 21.3(6) . . . . ?
C50 N2 C11 N1 -176.3(4) . . . . ?
C39 C34 C35 O3 -173.6(3) . . . . ?
C39 C34 C35 C36 7.7(5) . . . . ?
C39 C38 C37 C36 2.4(6) . . . . ?
C39 C38 C380 C383 -174.3(3) . . . . ?
C39 C38 C380 C382 65.8(5) . . . . ?
C39 C38 C380 C381 -54.8(5) . . . . ?
C25 C24 C29 C28 -0.6(6) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C260 C263 51.7(4) . . . . ?
C25 C26 C260 C262 171.1(3) . . . . ?
C25 C26 C260 C261 -70.5(4) . . . . ?
C34 N5 C32 C33 -180.0(4) . . . . ?
C34 N5 C31 N6 -180.0(3) . . . . ?
C34 C39 C38 C37 -2.8(5) . . . . ?
C34 C39 C38 C380 179.0(3) . . . . ?
C34 C35 C36 C37 -7.8(5) . . . . ?
C34 C35 C36 C360 171.4(3) . . . . ?
C29 C24 C25 O2 -179.4(3) . . . . ?
C29 C24 C25 C26 -0.3(5) . . . . ?
C29 C28 C280 C282 59.2(5) . . . . ?
C29 C28 C280 C281 177.8(4) . . . . ?
C29 C28 C280 C283 -61.6(5) . . . . ?
C29 C28 C27 C26 -0.9(6) . . . . ?
C21 N3 C24 C25 -33.7(5) . . . . ?
C21 N3 C24 C29 146.5(3) . . . . ?
C21 N3 C23 C22 -1.1(4) . . . . ?
C21 N4 C60 C61 -93.1(5) . . . . ?
C21 N4 C60 C62 141.1(4) . . . . ?
C21 N4 C22 C23 -0.7(4) . . . . ?
C363 C360 C36 C37 -112.1(4) . . . . ?
C363 C360 C36 C35 68.7(4) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C15 C16 C160 C162 46.3(6) . . . . ?
C15 C16 C160 C161 -72.6(5) . . . . ?
C15 C16 C160 C163 167.1(4) . . . . ?
C15 C14 C19 C18 5.1(6) . . . . ?
C23 N3 C24 C25 153.8(3) . . . . ?
C23 N3 C24 C29 -26.0(5) . . . . ?
C23 N3 C21 Eu1 -156.1(2) . . . . ?
C23 N3 C21 N4 0.6(4) . . . . ?
C20S C21S C16S C15S 178.4(4) . . . . ?
C20S C21S C16S C17S -1.3(6) . . . . ?
C60 N4 C21 Eu1 -27.7(5) . . . . ?
C60 N4 C21 N3 175.9(3) . . . . ?
C60 N4 C22 C23 -176.4(4) . . . . ?
C13 N2 C50 C51 -73.8(6) . . . . ?
C13 N2 C50 C52 52.6(6) . . . . ?
C13 N2 C11 Eu1 -161.6(3) . . . . ?
C13 N2 C11 N1 0.8(4) . . . . ?
C16 C15 C14 N1 171.0(3) . . . . ?
C16 C15 C14 C19 -9.4(6) . . . . ?
C16 C17 C18 C19 -3.8(7) . . . . ?
C16 C17 C18 C180 171.0(5) . . . . ?
C38 C39 C34 N5 174.0(3) . . . . ?
C38 C39 C34 C35 -2.4(6) . . . . ?
C38 C37 C36 C35 3.1(6) . . . . ?
C38 C37 C36 C360 -176.1(3) . . . . ?
C70 N6 C33 C32 -173.3(4) . . . . ?
C70 N6 C31 N5 173.1(3) . . . . ?
C21S C20S C19S C18S 0.0(7) . . . . ?
C11 N2 C50 C51 103.0(5) . . . . ?
C11 N2 C50 C52 -130.6(4) . . . . ?
C11 N2 C13 C12 -0.3(5) . . . . ?
C11 N1 C12 C13 0.9(4) . . . . ?
C11 N1 C14 C15 33.8(5) . . . . ?
C11 N1 C14 C19 -145.8(4) . . . . ?
C32 N5 C34 C39 -40.3(5) . . . . ?
C32 N5 C34 C35 136.4(4) . . . . ?
C32 N5 C31 N6 0.6(4) . . . . ?
C22 N4 C21 Eu1 156.4(3) . . . . ?
C22 N4 C21 N3 0.0(4) . . . . ?
C22 N4 C60 C61 82.2(5) . . . . ?
C22 N4 C60 C62 -43.6(6) . . . . ?
C12 N1 C11 Eu1 163.2(2) . . . . ?
C12 N1 C11 N2 -1.0(4) . . . . ?
C12 N1 C14 C15 -147.4(4) . . . . ?
C12 N1 C14 C19 33.0(5) . . . . ?
C361 C360 C36 C37 6.8(5) . . . . ?
C361 C360 C36 C35 -172.4(3) . . . . ?
C280 C28 C27 C26 178.5(4) . . . . ?
C14 N1 C11 Eu1 -17.9(5) . . . . ?
C14 N1 C11 N2 177.9(3) . . . . ?
C14 N1 C12 C13 -178.1(3) . . . . ?
C14 C15 C16 C17 7.0(6) . . . . ?
C14 C15 C16 C160 -176.0(4) . . . . ?
C37 C38 C380 C383 7.6(5) . . . . ?
C37 C38 C380 C382 -112.3(4) . . . . ?
C37 C38 C380 C381 127.0(4) . . . . ?
C18S C17S C16S C15S -179.1(4) . . . . ?
C18S C17S C16S C21S 0.6(6) . . . . ?
C27 C28 C280 C282 -120.1(5) . . . . ?
C27 C28 C280 C281 -1.5(6) . . . . ?
C27 C28 C280 C283 119.1(5) . . . . ?
C27 C26 C260 C263 -131.9(4) . . . . ?
C27 C26 C260 C262 -12.4(5) . . . . ?
C27 C26 C260 C261 106.0(4) . . . . ?
C362 C360 C36 C37 126.1(4) . . . . ?
C362 C360 C36 C35 -53.1(4) . . . . ?
C17 C16 C160 C162 -136.8(4) . . . . ?
C17 C16 C160 C161 104.3(5) . . . . ?
C17 C16 C160 C163 -16.0(6) . . . . ?
C17 C18 C19 C14 1.5(6) . . . . ?
C17 C18 C180 C181 15.2(7) . . . . ?
C17 C18 C180 C182 -99.7(6) . . . . ?
C17 C18 C180 C183 151.6(11) . . . . ?
C17 C18 C180 C184 112.5(10) . . . . ?
C1S C2S C3S C4S 177.1(8) . . . . ?
C1S C2S C7S C6S -176.9(9) . . . . ?
C33 N6 C70 C71 -54.1(5) . . . . ?
C33 N6 C70 C72 69.8(5) . . . . ?
C33 N6 C31 N5 -0.5(4) . . . . ?
C8S C9S C10S C11S 177.4(7) . . . . ?
C160 C16 C17 C18 -177.6(4) . . . . ?
C12S C11S C10S C9S -0.9(11) . . . . ?
C12S C13S C14S C9S -0.1(9) . . . . ?
C31 N5 C34 C39 140.4(4) . . . . ?
C31 N5 C34 C35 -43.0(5) . . . . ?
C31 N5 C32 C33 -0.5(5) . . . . ?
C31 N6 C70 C71 133.4(4) . . . . ?
C31 N6 C70 C72 -102.7(4) . . . . ?
C31 N6 C33 C32 0.2(5) . . . . ?
C19 C18 C180 C181 -170.2(5) . . . . ?
C19 C18 C180 C182 74.9(6) . . . . ?
C19 C18 C180 C183 -33.9(12) . . . . ?
C19 C18 C180 C184 -73.0(11) . . . . ?
C17S C18S C19S C20S -0.7(7) . . . . ?
C11S C12S C13S C14S -1.0(10) . . . . ?
C380 C38 C37 C36 -179.5(3) . . . . ?
C260 C26 C27 C28 -176.6(3) . . . . ?
C19S C20S C21S C16S 1.0(6) . . . . ?
C19S C18S C17S C16S 0.3(7) . . . . ?
C5S C6S C7S C2S -0.8(17) . . . . ?
C13S C12S C11S C10S 1.5(11) . . . . ?
C13S C14S C9S C8S -176.8(6) . . . . ?
C13S C14S C9S C10S 0.7(8) . . . . ?
C180 C18 C19 C14 -173.4(4) . . . . ?
C14S C9S C10S C11S -0.2(9) . . . . ?
C2S C3S C4S C5S 0.4(13) . . . . ?
C3S C2S C7S C6S 1.9(14) . . . . ?
C4S C5S C6S C7S -0.6(16) . . . . ?
C6S C5S C4S C3S 0.8(14) . . . . ?
C7S C2S C3S C4S -1.7(12) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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 11 -1 0.0882 0.9037 10.5497 -1.1311 0.2349 -0.7884 0.5686
-8 1 1 0.0372 -7.6229 0.7578 0.5455 0.2109 -0.7133 -0.6684
2 -10 1 0.0757 1.5617 -9.5380 0.8287 -0.2724 0.9160 -0.2946
8 0 -1 0.0394 7.7793 -0.0911 -0.6251 -0.1986 0.6720 0.7135
3 1 12 0.0413 3.0721 1.0354 11.9409 0.9161 0.3800 -0.1280
-5 -6 6 0.0653 -4.7979 -5.8918 6.1901 0.3874 0.1594 -0.9080
-2 0 -12 0.0187 -1.9281 0.0886 -11.7850 -0.8890 -0.3685 0.2718
-5 -5 -3 0.0740 -5.0000 -5.0002 -2.9996 -0.3038 -0.0812 -0.5453
0 1 -5 0.0287 -0.0003 0.9994 -5.0002 -0.3615 -0.1627 0.2289
4 0 -5 0.0267 3.9997 -0.0007 -5.0003 -0.4691 0.2647 0.5435
0 -5 -4 0.0647 -0.0001 -5.0004 -3.9998 -0.4766 0.3361 -0.0619

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT972_po4046_refinalized  
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From Br1            -3.38 eA-3  
RESPONSE: Bromine is a large atom so residual density can be expected
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p17079
_audit_block_doi                 10.5072/ccdc.csd.cc209f81
_database_code_depnum_ccdc_archive 'CCDC 1856102'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H99 Ce N6 O3, C6 H6'
_chemical_formula_sum            'C84 H105 Ce N6 O3'
_chemical_formula_weight         1386.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H100 N6 O3 Ce1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.6458(2)
_cell_length_b                   24.6116(4)
_cell_length_c                   24.4523(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.8000(10)
_cell_angle_gamma                90
_cell_volume                     7593.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13685
_cell_measurement_temperature    120.01(13)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      3.3840
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2932
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

_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.109
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13869
_reflns_number_total             18512
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      0.916
_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
_refine_special_details          
;
C(381)/C(38)3/C(385) were positionally disordered over two positions 
and were split into two parts and refined with an occupancy ratio of 0.3:0.7. 
In addition, the thermal parameters were constrained to be equal for 
C(382)/C(383) by use of the EADP command, 
the quaternary carbon atom of a positionally disordered tert-butyl group.         
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_
_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
_geom_angle_publ_flag
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 . . ?

# end Validation Reply Form
_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
# start Validation Reply Form
_vrf_PLAT213_p17079              
;
PROBLEM: Atom C182            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
Some side chains did not respond well to splitting commands,
but were not seen to compromise the integrity of the structure.
;
_vrf_PLAT220_p17079              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: The side chains are rotational and dynamic
causing large amounts of disorder within the structure.
;
_vrf_PLAT910_p17079              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: No. of reflections / No. of parameters = 20.8
Therefore this is not seen as a serious problem
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p15125bmaxp1
_audit_block_doi                 10.5072/ccdc.csd.cc20q0sk
_database_code_depnum_ccdc_archive 'CCDC 1868208'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H87 Br Ce N6 O3, C3 H3'
_chemical_formula_sum            'C63 H90 Br Ce N6 O3'
_chemical_formula_weight         1199.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 N4 O2 Ce'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0853(18)
_cell_length_b                   16.255(3)
_cell_length_c                   19.608(3)
_cell_angle_alpha                68.047(18)
_cell_angle_beta                 80.606(14)
_cell_angle_gamma                68.922(18)
_cell_volume                     3331.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.0720
_cell_measurement_theta_min      3.3140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1756
_diffrn_reflns_av_unetI/netI     0.1953
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.926
_diffrn_ambient_temperature      293(2)
_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 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   25.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767 -102.0000  -78.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   23.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  102.0000   24.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -93.00  -34.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767 -179.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  179.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
  5 omega   -6.00   92.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   38.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -53.00   64.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -19.0000   30.0000 117

#__ type_ start__ end____ width___ exp.time_
  7 omega  -83.00  -58.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  139.0000  106.4514 25

#__ type_ start__ end____ width___ exp.time_
  8 omega  -86.00    4.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767  -57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  9 omega  -37.00   52.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0767   57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega  -49.00   41.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330  -57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   -2.00   89.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7330   57.0000   90.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0305826000
_diffrn_orient_matrix_UB_12      0.0038786000
_diffrn_orient_matrix_UB_13      0.0333388000
_diffrn_orient_matrix_UB_21      -0.0214504000
_diffrn_orient_matrix_UB_22      0.0495246000
_diffrn_orient_matrix_UB_23      -0.0167603000
_diffrn_orient_matrix_UB_31      -0.0506498000
_diffrn_orient_matrix_UB_32      -0.0031289000
_diffrn_orient_matrix_UB_33      -0.0114234000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7284
_reflns_number_total             13608
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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)'
_refine_diff_density_max         3.135
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13608
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1055
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1840P)²+3.5980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.3145
_refine_special_details          
;
 R1 = 10.55%, the structure is included for connectivity only. 
In addition 34 electrons were excluded from the lattice using the olex solvent mask feature, 
which was believed to be highly disordered benzene. 
;
_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
C4 \\sim C2 \\sim C0AA: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
3. Rigid body (RIGU) restrains
 C4, C2, C0AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3AA, C3, C2AA, C3AA, C3, C2AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C22(H22), C42(H42), C2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C48(H48), C54(H54), C28(H28), C14(H14), C8(H8), C25(H25), C45(H45),
 C34(H34), C26(H26), C1AA(H1AA), C6(H6), C3AA(H3AA), C2AA(H2AA), C3(H3)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C59(H59A,H59B,H59C), C58(H58A,H58B,
 H58C), C18(H18A,H18B,H18C), C13(H13A,H13B,H13C), C44(H44A,H44B,H44C), C37(H37A,
 H37B,H37C), C57(H57A,H57B,H57C), C23(H23A,H23B,H23C), C43(H43A,H43B,H43C),
 C17(H17A,H17B,H17C), C51(H51A,H51B,H51C), C12(H12A,H12B,H12C), C39(H39A,H39B,
 H39C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C38(H38A,H38B,H38C), C11(H11A,
 H11B,H11C), C33(H33A,H33B,H33C), C0AA(H0AA,H0AB,H0AC), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.48398(5) 0.37875(4) 0.29778(3) 0.0339(2) Uani 1 1 d . . . . .
Br1 Br 0.47525(13) 0.28678(11) 0.45657(7) 0.0697(4) Uani 1 1 d . . . . .
O2 O 0.6870(5) 0.3065(5) 0.2890(4) 0.0381(16) Uani 1 1 d . . . . .
O3 O 0.5107(6) 0.5099(5) 0.3040(3) 0.0337(15) Uani 1 1 d . . . . .
O1 O 0.2829(6) 0.4187(5) 0.2905(3) 0.0404(17) Uani 1 1 d . . . . .
N6 N 0.6296(6) 0.5058(6) 0.4178(4) 0.0354(19) Uani 1 1 d . . . . .
N4 N 0.6479(7) 0.1338(5) 0.3272(4) 0.0355(19) Uani 1 1 d . . . . .
N3 N 0.4685(7) 0.1415(6) 0.3605(4) 0.0347(19) Uani 1 1 d . . . . .
N2 N 0.3088(7) 0.4292(6) 0.1419(4) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.7040(7) 0.3628(6) 0.4903(4) 0.039(2) Uani 1 1 d . . . . .
C47 C 0.5912(8) 0.5883(7) 0.3529(5) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.6759(8) 0.4160(7) 0.4200(6) 0.034(2) Uani 1 1 d . . . . .
C46 C 0.6292(9) 0.5088(8) 0.4860(5) 0.042(3) Uani 1 1 d . . . . .
H46 H 0.603195 0.562982 0.498178 0.051 Uiso 1 1 calc R . . . .
C40 C 0.7707(8) 0.2378(6) 0.2718(5) 0.033(2) Uani 1 1 d . . . . .
N1 N 0.4837(8) 0.3490(7) 0.1154(5) 0.053(3) Uani 1 1 d . . . . .
C21 C 0.5350(8) 0.1971(8) 0.3153(6) 0.040(2) Uani 1 1 d . . . . .
C55 C 0.4923(8) 0.6730(7) 0.2387(5) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.6154(8) 0.6674(7) 0.3504(6) 0.035(2) Uani 1 1 d . . . . .
H48 H 0.655155 0.663796 0.388771 0.042 Uiso 1 1 calc R . . . .
C27 C 0.7529(8) 0.1521(6) 0.2885(5) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.5178(9) 0.7503(7) 0.2376(5) 0.040(2) Uani 1 1 d . . . . .
H54 H 0.491885 0.806326 0.198538 0.048 Uiso 1 1 calc R . . . .
C60 C 0.5314(7) 0.5872(7) 0.2986(5) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.2075(8) 0.4875(8) 0.1707(5) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.1953(8) 0.4751(7) 0.2465(5) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.8370(9) 0.0789(7) 0.2661(6) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.821450 0.023170 0.277356 0.054 Uiso 1 1 calc R . . . .
C14 C 0.0006(9) 0.5927(8) 0.2210(6) 0.047(3) Uani 1 1 d . . . . .
H14 H -0.070265 0.627011 0.238374 0.056 Uiso 1 1 calc R . . . .
C49 C 0.5830(9) 0.7470(7) 0.2946(6) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.4258(8) 0.3971(8) 0.1618(6) 0.045(3) Uani 1 1 d . . . . .
C8 C 0.1201(9) 0.5569(8) 0.1228(6) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.132949 0.566784 0.072713 0.051 Uiso 1 1 calc R . . . .
C25 C 0.5336(9) 0.0526(8) 0.3957(6) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.505408 0.004694 0.427187 0.050 Uiso 1 1 calc R . . . .
C35 C 0.8782(8) 0.2474(8) 0.2324(5) 0.036(2) Uani 1 1 d . . . . .
C15 C 0.0838(9) 0.5258(8) 0.2728(6) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.2895(11) 0.1476(10) 0.4406(7) 0.064(4) Uani 1 1 d . . . . .
H24A H 0.292253 0.083582 0.455026 0.096 Uiso 1 1 calc GR . . . .
H24B H 0.208951 0.186787 0.443789 0.096 Uiso 1 1 calc GR . . . .
H24C H 0.336958 0.152510 0.472803 0.096 Uiso 1 1 calc GR . . . .
C19 C 0.1368(10) 0.5511(9) 0.3802(6) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.218977 0.514697 0.377766 0.075 Uiso 1 1 calc GR . . . .
H19B H 0.114406 0.549580 0.429845 0.075 Uiso 1 1 calc GR . . . .
H19C H 0.124737 0.614807 0.348325 0.075 Uiso 1 1 calc GR . . . .
C45 C 0.6726(10) 0.4207(9) 0.5332(6) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.680241 0.402070 0.583615 0.061 Uiso 1 1 calc R . . . .
C9 C 0.0150(9) 0.6119(9) 0.1461(6) 0.045(3) Uani 1 1 d . . . . .
C56 C 0.4250(9) 0.6800(8) 0.1751(5) 0.041(2) Uani 1 1 d . . . . .
C34 C 0.9562(9) 0.1720(9) 0.2131(6) 0.046(3) Uani 1 1 d . . . . .
H34 H 1.025578 0.179864 0.187263 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3373(9) 0.1787(8) 0.3626(7) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.313840 0.247367 0.344870 0.065 Uiso 1 1 calc R . . . .
C16 C 0.0596(9) 0.5094(8) 0.3555(5) 0.043(3) Uani 1 1 d . . . . .
C36 C 0.9058(9) 0.3371(8) 0.2143(6) 0.046(3) Uani 1 1 d . . . . .
C26 C 0.6486(10) 0.0462(8) 0.3765(6) 0.045(3) Uani 1 1 d . . . . .
H26 H 0.714902 -0.006509 0.393082 0.054 Uiso 1 1 calc R . . . .
C29 C 0.9409(10) 0.0880(8) 0.2283(6) 0.049(3) Uani 1 1 d . . . . .
C59 C 0.5039(10) 0.6074(9) 0.1398(6) 0.054(3) Uani 1 1 d . . . . .
H59A H 0.580177 0.615667 0.126336 0.081 Uiso 1 1 calc GR . . . .
H59B H 0.467226 0.615793 0.096682 0.081 Uiso 1 1 calc GR . . . .
H59C H 0.513415 0.545271 0.174367 0.081 Uiso 1 1 calc GR . . . .
C58 C 0.3090(10) 0.6584(9) 0.2076(6) 0.053(3) Uani 1 1 d . . . . .
H58A H 0.327797 0.596841 0.244320 0.079 Uiso 1 1 calc GR . . . .
H58B H 0.266651 0.660895 0.169143 0.079 Uiso 1 1 calc GR . . . .
H58C H 0.260667 0.703947 0.229628 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.0864(11) 0.4080(9) 0.3993(6) 0.057(3) Uani 1 1 d . . . . .
H18A H 0.033606 0.384256 0.386401 0.086 Uiso 1 1 calc GR . . . .
H18B H 0.075859 0.399810 0.450737 0.086 Uiso 1 1 calc GR . . . .
H18C H 0.166874 0.374411 0.389009 0.086 Uiso 1 1 calc GR . . . .
C1AA C 0.4066(10) 0.3513(10) 0.0687(6) 0.057(3) Uani 1 1 d . . . . .
H1AA H 0.426969 0.323274 0.032899 0.068 Uiso 1 1 calc R . . . .
C13 C -0.2010(10) 0.6938(9) 0.1195(7) 0.060(3) Uani 1 1 d . . . . .
H13A H -0.209234 0.634805 0.125639 0.091 Uiso 1 1 calc GR . . . .
H13B H -0.256594 0.743488 0.084453 0.091 Uiso 1 1 calc GR . . . .
H13C H -0.216545 0.703835 0.165886 0.091 Uiso 1 1 calc GR . . . .
C42 C 0.7648(9) 0.2603(7) 0.5156(6) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.752761 0.236218 0.479456 0.056 Uiso 1 1 calc R . . . .
C44 C 0.7107(12) 0.2136(10) 0.5888(8) 0.084(5) Uani 1 1 d . . . . .
H44A H 0.740134 0.221937 0.627558 0.126 Uiso 1 1 calc GR . . . .
H44B H 0.731815 0.147826 0.597219 0.126 Uiso 1 1 calc GR . . . .
H44C H 0.625919 0.241519 0.587984 0.126 Uiso 1 1 calc GR . . . .
C37 C 1.0259(11) 0.3387(10) 0.1741(7) 0.068(4) Uani 1 1 d . . . . .
H37A H 1.088405 0.286345 0.202314 0.101 Uiso 1 1 calc GR . . . .
H37B H 1.038140 0.396070 0.168529 0.101 Uiso 1 1 calc GR . . . .
H37C H 1.026203 0.334543 0.126529 0.101 Uiso 1 1 calc GR . . . .
C50 C 0.6044(10) 0.8387(8) 0.2868(6) 0.047(3) Uani 1 1 d . . . . .
C30 C 1.0328(10) 0.0100(9) 0.2024(7) 0.058(3) Uani 1 1 d . . . . .
C10 C -0.0768(10) 0.6925(10) 0.0922(7) 0.058(3) Uani 1 1 d . . . . .
C6 C 0.2964(9) 0.4020(9) 0.0852(6) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.226467 0.415928 0.063047 0.060 Uiso 1 1 calc R . . . .
C57 C 0.3945(12) 0.7783(10) 0.1161(7) 0.068(4) Uani 1 1 d . . . . .
H57A H 0.342265 0.823539 0.137348 0.103 Uiso 1 1 calc GR . . . .
H57B H 0.356046 0.779326 0.076504 0.103 Uiso 1 1 calc GR . . . .
H57C H 0.465933 0.793393 0.097677 0.103 Uiso 1 1 calc GR . . . .
C23 C 0.2876(11) 0.1516(10) 0.3110(7) 0.069(4) Uani 1 1 d . . . . .
H23A H 0.301729 0.187695 0.260964 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.203838 0.163943 0.320668 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.325924 0.086023 0.318591 0.103 Uiso 1 1 calc GR . . . .
C43 C 0.8989(9) 0.2381(9) 0.5197(7) 0.059(3) Uani 1 1 d . . . . .
H43A H 0.929625 0.269178 0.472585 0.088 Uiso 1 1 calc GR . . . .
H43B H 0.937862 0.171611 0.533373 0.088 Uiso 1 1 calc GR . . . .
H43C H 0.912851 0.259802 0.555844 0.088 Uiso 1 1 calc GR . . . .
C2 C 0.6129(10) 0.3030(12) 0.1149(7) 0.082(4) Uani 1 1 d . U . . .
H2 H 0.643972 0.302923 0.158104 0.098 Uiso 1 1 calc R . . . .
C17 C -0.0694(10) 0.5634(11) 0.3709(6) 0.073(4) Uani 1 1 d . . . . .
H17A H -0.083886 0.629491 0.346473 0.109 Uiso 1 1 calc GR . . . .
H17B H -0.083284 0.550271 0.422892 0.109 Uiso 1 1 calc GR . . . .
H17C H -0.121876 0.544215 0.352831 0.109 Uiso 1 1 calc GR . . . .
C51 C 0.6849(14) 0.8651(11) 0.2201(7) 0.087(5) Uani 1 1 d . . . . .
H51A H 0.756576 0.813016 0.223279 0.130 Uiso 1 1 calc GR . . . .
H51B H 0.703833 0.918179 0.218753 0.130 Uiso 1 1 calc GR . . . .
H51C H 0.645095 0.880645 0.176204 0.130 Uiso 1 1 calc GR . . . .
C12 C -0.0615(12) 0.7836(11) 0.0868(9) 0.085(5) Uani 1 1 d . . . . .
H12A H -0.075272 0.790031 0.134425 0.128 Uiso 1 1 calc GR . . . .
H12B H -0.117352 0.835534 0.053157 0.128 Uiso 1 1 calc GR . . . .
H12C H 0.017693 0.782800 0.069255 0.128 Uiso 1 1 calc GR . . . .
C39 C 0.8131(13) 0.4209(9) 0.1672(12) 0.126(8) Uani 1 1 d . . . . .
H39A H 0.812513 0.414073 0.120678 0.188 Uiso 1 1 calc GR . . . .
H39B H 0.831053 0.476830 0.159211 0.188 Uiso 1 1 calc GR . . . .
H39C H 0.736612 0.425385 0.191505 0.188 Uiso 1 1 calc GR . . . .
C52 C 0.6714(13) 0.8200(10) 0.3555(8) 0.079(4) Uani 1 1 d . . . . .
H52A H 0.619123 0.812143 0.398228 0.119 Uiso 1 1 calc GR . . . .
H52B H 0.697197 0.872264 0.347890 0.119 Uiso 1 1 calc GR . . . .
H52C H 0.739040 0.764101 0.362731 0.119 Uiso 1 1 calc GR . . . .
C53 C 0.4922(13) 0.9172(10) 0.2838(10) 0.091(5) Uani 1 1 d . . . . .
H53A H 0.447882 0.929026 0.242779 0.136 Uiso 1 1 calc GR . . . .
H53B H 0.509768 0.972533 0.278164 0.136 Uiso 1 1 calc GR . . . .
H53C H 0.446132 0.900941 0.328535 0.136 Uiso 1 1 calc GR . . . .
C38 C 0.9167(15) 0.3500(14) 0.2874(9) 0.115(7) Uani 1 1 d . . . . .
H38A H 0.866489 0.321821 0.324928 0.172 Uiso 1 1 calc GR . . . .
H38B H 0.892698 0.415735 0.280040 0.172 Uiso 1 1 calc GR . . . .
H38C H 0.997518 0.320463 0.302314 0.172 Uiso 1 1 calc GR . . . .
C11 C -0.0571(13) 0.6835(14) 0.0154(7) 0.109(7) Uani 1 1 d . . . . .
H11A H 0.025516 0.670955 0.001098 0.164 Uiso 1 1 calc GR . . . .
H11B H -0.102908 0.740943 -0.019541 0.164 Uiso 1 1 calc GR . . . .
H11C H -0.081597 0.632886 0.016697 0.164 Uiso 1 1 calc GR . . . .
C33 C 1.0306(18) 0.0355(13) 0.1221(8) 0.139(9) Uani 1 1 d . U . . .
H33A H 1.014284 0.101938 0.099072 0.208 Uiso 1 1 calc GR . . . .
H33B H 0.969919 0.017963 0.110624 0.208 Uiso 1 1 calc GR . . . .
H33C H 1.106254 0.003070 0.104317 0.208 Uiso 1 1 calc GR . . . .
C0AA C 0.6409(15) 0.2034(13) 0.1201(9) 0.121(6) Uani 1 1 d . U . . .
H0AA H 0.623121 0.167003 0.169193 0.182 Uiso 1 1 calc GR . . . .
H0AB H 0.723524 0.178032 0.108189 0.182 Uiso 1 1 calc GR . . . .
H0AC H 0.593913 0.201266 0.086092 0.182 Uiso 1 1 calc GR . . . .
C31 C 1.0186(16) -0.0839(11) 0.2453(13) 0.146(10) Uani 1 1 d . U . . .
H31A H 1.003079 -0.090131 0.296284 0.219 Uiso 1 1 calc GR . . . .
H31B H 1.090082 -0.132599 0.240240 0.219 Uiso 1 1 calc GR . . . .
H31C H 0.953475 -0.089172 0.226839 0.219 Uiso 1 1 calc GR . . . .
C32 C 1.1557(15) -0.0048(14) 0.2241(13) 0.139(8) Uani 1 1 d . U . . .
H32A H 1.181003 0.047520 0.193427 0.208 Uiso 1 1 calc GR . . . .
H32B H 1.210692 -0.061386 0.217781 0.208 Uiso 1 1 calc GR . . . .
H32C H 1.153024 -0.009736 0.274615 0.208 Uiso 1 1 calc GR . . . .
C4 C 0.6686(12) 0.3560(16) 0.0476(8) 0.125(7) Uani 1 1 d . U . . .
H4A H 0.673977 0.331592 0.009150 0.188 Uiso 1 1 calc GR . . . .
H4B H 0.746667 0.349637 0.058259 0.188 Uiso 1 1 calc GR . . . .
H4C H 0.621066 0.421158 0.032110 0.188 Uiso 1 1 calc GR . . . .
C3AA C 0.9779(16) 0.0543(11) 0.4276(8) 0.080(4) Uani 1 1 d . U . . .
H3AA H 0.963041 0.089686 0.378243 0.096 Uiso 1 1 calc R . . . .
C2AA C 0.9084(16) -0.0128(13) 0.5502(9) 0.092(5) Uani 1 1 d . U . . .
H2AA H 0.846142 -0.022492 0.583522 0.110 Uiso 1 1 calc R . . . .
C3 C 0.8853(16) 0.0450(13) 0.4762(9) 0.094(5) Uani 1 1 d . U . . .
H3 H 0.807654 0.076437 0.460876 0.113 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Br1 2.9095(16) . ?
Ce1 O2 2.317(6) . ?
Ce1 O3 2.317(6) . ?
Ce1 O1 2.293(6) . ?
Ce1 C21 2.686(10) . ?
Ce1 C1 2.750(10) . ?
O2 C40 1.320(11) . ?
O3 C60 1.331(10) . ?
O1 C20 1.310(11) . ?
N6 C47 1.450(12) . ?
N6 C41 1.347(12) . ?
N6 C46 1.356(12) . ?
N4 C21 1.375(12) . ?
N4 C27 1.435(11) . ?
N4 C26 1.389(13) . ?
N3 C21 1.392(12) . ?
N3 C25 1.341(13) . ?
N3 C22 1.480(12) . ?
N2 C7 1.434(12) . ?
N2 C1 1.386(12) . ?
N2 C6 1.385(13) . ?
N5 C41 1.346(12) . ?
N5 C45 1.402(14) . ?
N5 C42 1.477(13) . ?
C47 C48 1.400(12) . ?
C47 C60 1.389(12) . ?
C46 H46 0.9300 . ?
C46 C45 1.345(15) . ?
C40 C27 1.395(12) . ?
C40 C35 1.428(13) . ?
N1 C1 1.364(13) . ?
N1 C1AA 1.391(13) . ?
N1 C2 1.469(14) . ?
C55 C54 1.388(13) . ?
C55 C60 1.424(13) . ?
C55 C56 1.546(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.320(14) . ?
C27 C28 1.419(13) . ?
C54 H54 0.9300 . ?
C54 C49 1.445(13) . ?
C7 C20 1.413(13) . ?
C7 C8 1.394(14) . ?
C20 C15 1.433(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(14) . ?
C14 C9 1.377(14) . ?
C49 C50 1.551(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.356(14) . ?
C35 C34 1.390(14) . ?
C35 C36 1.513(14) . ?
C15 C16 1.537(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C22 1.508(16) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C16 1.553(13) . ?
C45 H45 0.9300 . ?
C9 C10 1.538(16) . ?
C56 C59 1.539(15) . ?
C56 C58 1.547(14) . ?
C56 C57 1.535(15) . ?
C34 H34 0.9300 . ?
C34 C29 1.360(16) . ?
C22 H22 0.9800 . ?
C22 C23 1.517(16) . ?
C16 C18 1.486(16) . ?
C16 C17 1.534(15) . ?
C36 C37 1.538(15) . ?
C36 C39 1.505(17) . ?
C36 C38 1.557(17) . ?
C26 H26 0.9300 . ?
C29 C30 1.543(15) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C1AA H1AA 0.9300 . ?
C1AA C6 1.351(15) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C10 1.505(16) . ?
C42 H42 0.9800 . ?
C42 C44 1.516(15) . ?
C42 C43 1.537(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C50 C51 1.518(15) . ?
C50 C52 1.561(17) . ?
C50 C53 1.482(17) . ?
C30 C33 1.473(19) . ?
C30 C31 1.499(19) . ?
C30 C32 1.52(2) . ?
C10 C12 1.519(19) . ?
C10 C11 1.540(17) . ?
C6 H6 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C0AA 1.50(2) . ?
C2 C4 1.49(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3AA H3AA 0.9300 . ?
C3AA C2AA 1.36(2) 2_756 ?
C3AA C3 1.36(2) . ?
C2AA H2AA 0.9300 . ?
C2AA C3 1.41(2) . ?
C3 H3 0.9300 . ?

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
_geom_angle_publ_flag
O2 Ce1 Br1 92.84(18) . . ?
O2 Ce1 C21 69.2(2) . . ?
O2 Ce1 C1 98.6(3) . . ?
O3 Ce1 Br1 94.42(15) . . ?
O3 Ce1 O2 91.4(2) . . ?
O3 Ce1 C21 157.6(3) . . ?
O3 Ce1 C1 114.9(3) . . ?
O1 Ce1 Br1 92.34(16) . . ?
O1 Ce1 O2 162.6(2) . . ?
O1 Ce1 O3 104.7(2) . . ?
O1 Ce1 C21 96.1(3) . . ?
O1 Ce1 C1 68.9(2) . . ?
C21 Ce1 Br1 76.1(2) . . ?
C21 Ce1 C1 80.2(3) . . ?
C1 Ce1 Br1 148.0(2) . . ?
C40 O2 Ce1 144.6(5) . . ?
C60 O3 Ce1 172.6(6) . . ?
C20 O1 Ce1 141.5(6) . . ?
C41 N6 C47 126.5(8) . . ?
C41 N6 C46 109.5(9) . . ?
C46 N6 C47 123.9(9) . . ?
C21 N4 C27 124.7(8) . . ?
C21 N4 C26 112.1(9) . . ?
C26 N4 C27 123.0(8) . . ?
C21 N3 C22 120.8(9) . . ?
C25 N3 C21 114.0(8) . . ?
C25 N3 C22 124.9(8) . . ?
C1 N2 C7 127.6(8) . . ?
C6 N2 C7 120.2(8) . . ?
C6 N2 C1 112.2(8) . . ?
C41 N5 C45 109.2(9) . . ?
C41 N5 C42 124.2(9) . . ?
C45 N5 C42 126.5(9) . . ?
C48 C47 N6 115.9(8) . . ?
C60 C47 N6 120.6(8) . . ?
C60 C47 C48 123.5(9) . . ?
N5 C41 N6 106.8(9) . . ?
N6 C46 H46 125.6 . . ?
C45 C46 N6 108.9(10) . . ?
C45 C46 H46 125.6 . . ?
O2 C40 C27 119.8(8) . . ?
O2 C40 C35 123.4(8) . . ?
C27 C40 C35 116.7(8) . . ?
C1 N1 C1AA 112.0(9) . . ?
C1 N1 C2 122.7(9) . . ?
C1AA N1 C2 125.3(10) . . ?
N4 C21 Ce1 122.6(6) . . ?
N4 C21 N3 100.8(9) . . ?
N3 C21 Ce1 123.8(6) . . ?
C54 C55 C60 118.9(8) . . ?
C54 C55 C56 120.2(9) . . ?
C60 C55 C56 120.9(8) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(9) . . ?
C49 C48 H48 119.4 . . ?
C40 C27 N4 122.2(8) . . ?
C40 C27 C28 121.3(9) . . ?
C28 C27 N4 116.5(8) . . ?
C55 C54 H54 118.7 . . ?
C55 C54 C49 122.5(10) . . ?
C49 C54 H54 118.7 . . ?
O3 C60 C47 120.9(9) . . ?
O3 C60 C55 122.7(7) . . ?
C47 C60 C55 116.4(8) . . ?
C20 C7 N2 120.9(9) . . ?
C8 C7 N2 119.1(8) . . ?
C8 C7 C20 120.0(9) . . ?
O1 C20 C7 120.7(9) . . ?
O1 C20 C15 121.8(8) . . ?
C7 C20 C15 117.5(9) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(10) . . ?
C29 C28 H28 119.0 . . ?
C15 C14 H14 117.4 . . ?
C9 C14 H14 117.4 . . ?
C9 C14 C15 125.3(10) . . ?
C48 C49 C54 117.4(9) . . ?
C48 C49 C50 125.3(9) . . ?
C54 C49 C50 117.2(10) . . ?
N2 C1 Ce1 121.7(6) . . ?
N1 C1 Ce1 130.8(8) . . ?
N1 C1 N2 102.5(8) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.3(9) . . ?
C9 C8 H8 118.3 . . ?
N3 C25 H25 126.8 . . ?
N3 C25 C26 106.4(9) . . ?
C26 C25 H25 126.8 . . ?
C40 C35 C36 119.9(9) . . ?
C34 C35 C40 118.3(9) . . ?
C34 C35 C36 121.8(9) . . ?
C20 C15 C16 120.6(9) . . ?
C14 C15 C20 117.9(9) . . ?
C14 C15 C16 121.5(9) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
N5 C45 H45 127.2 . . ?
C46 C45 N5 105.6(9) . . ?
C46 C45 H45 127.2 . . ?
C14 C9 C8 115.4(10) . . ?
C14 C9 C10 121.9(10) . . ?
C8 C9 C10 122.6(9) . . ?
C55 C56 C58 108.1(8) . . ?
C59 C56 C55 108.6(8) . . ?
C59 C56 C58 110.1(9) . . ?
C57 C56 C55 111.7(8) . . ?
C57 C56 C59 109.2(9) . . ?
C57 C56 C58 109.2(9) . . ?
C35 C34 H34 116.9 . . ?
C29 C34 C35 126.3(9) . . ?
C29 C34 H34 116.9 . . ?
N3 C22 C24 110.3(10) . . ?
N3 C22 H22 107.6 . . ?
N3 C22 C23 110.5(9) . . ?
C24 C22 H22 107.6 . . ?
C24 C22 C23 113.0(9) . . ?
C23 C22 H22 107.6 . . ?
C15 C16 C19 108.5(8) . . ?
C18 C16 C15 111.6(9) . . ?
C18 C16 C19 110.3(9) . . ?
C18 C16 C17 109.8(9) . . ?
C17 C16 C15 110.9(9) . . ?
C17 C16 C19 105.6(9) . . ?
C35 C36 C37 115.6(9) . . ?
C35 C36 C38 108.8(10) . . ?
C37 C36 C38 103.2(9) . . ?
C39 C36 C35 111.8(9) . . ?
C39 C36 C37 106.3(11) . . ?
C39 C36 C38 110.8(14) . . ?
N4 C26 H26 126.7 . . ?
C25 C26 N4 106.6(10) . . ?
C25 C26 H26 126.7 . . ?
C28 C29 C30 122.9(10) . . ?
C34 C29 C28 115.4(10) . . ?
C34 C29 C30 121.7(10) . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C1AA H1AA 126.4 . . ?
C6 C1AA N1 107.1(9) . . ?
C6 C1AA H1AA 126.4 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
N5 C42 H42 108.1 . . ?
N5 C42 C44 110.2(10) . . ?
N5 C42 C43 110.4(9) . . ?
C44 C42 H42 108.1 . . ?
C44 C42 C43 112.0(10) . . ?
C43 C42 H42 108.1 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C49 C50 C52 108.3(10) . . ?
C51 C50 C49 110.3(9) . . ?
C51 C50 C52 106.7(11) . . ?
C53 C50 C49 112.4(9) . . ?
C53 C50 C51 111.1(12) . . ?
C53 C50 C52 107.7(11) . . ?
C33 C30 C29 110.8(11) . . ?
C33 C30 C31 113.9(15) . . ?
C33 C30 C32 109.8(15) . . ?
C31 C30 C29 111.4(11) . . ?
C31 C30 C32 101.6(14) . . ?
C32 C30 C29 109.0(11) . . ?
C9 C10 C11 111.2(11) . . ?
C13 C10 C9 110.9(10) . . ?
C13 C10 C12 109.5(11) . . ?
C13 C10 C11 108.5(11) . . ?
C12 C10 C9 107.3(10) . . ?
C12 C10 C11 109.3(13) . . ?
N2 C6 H6 126.9 . . ?
C1AA C6 N2 106.1(9) . . ?
C1AA C6 H6 126.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C2 H2 108.5 . . ?
N1 C2 C0AA 109.7(13) . . ?
N1 C2 C4 110.1(12) . . ?
C0AA C2 H2 108.5 . . ?
C4 C2 H2 108.5 . . ?
C4 C2 C0AA 111.6(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C2 C0AA H0AA 109.5 . . ?
C2 C0AA H0AB 109.5 . . ?
C2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2AA C3AA H3AA 119.4 2_756 . ?
C2AA C3AA C3 121.1(15) 2_756 . ?
C3 C3AA H3AA 119.4 . . ?
C3AA C2AA H2AA 120.2 2_756 . ?
C3AA C2AA C3 119.5(14) 2_756 . ?
C3 C2AA H2AA 120.2 . . ?
C3AA C3 C2AA 119.3(17) . . ?
C3AA C3 H3 120.4 . . ?
C2AA C3 H3 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O2 C40 C27 -36.1(16) . . . . ?
Ce1 O2 C40 C35 140.0(8) . . . . ?
Ce1 O1 C20 C7 44.3(14) . . . . ?
Ce1 O1 C20 C15 -136.1(8) . . . . ?
O2 C40 C27 N4 -3.0(14) . . . . ?
O2 C40 C27 C28 175.3(9) . . . . ?
O2 C40 C35 C34 -175.7(9) . . . . ?
O2 C40 C35 C36 5.7(14) . . . . ?
O1 C20 C15 C14 172.5(9) . . . . ?
O1 C20 C15 C16 -5.1(14) . . . . ?
N6 C47 C48 C49 -178.9(9) . . . . ?
N6 C47 C60 O3 -1.8(13) . . . . ?
N6 C47 C60 C55 177.0(7) . . . . ?
N6 C46 C45 N5 2.0(11) . . . . ?
N4 C27 C28 C29 179.7(9) . . . . ?
N3 C25 C26 N4 -1.6(10) . . . . ?
N2 C7 C20 O1 9.0(13) . . . . ?
N2 C7 C20 C15 -170.6(8) . . . . ?
N2 C7 C8 C9 175.0(9) . . . . ?
C47 N6 C41 N5 177.2(7) . . . . ?
C47 N6 C46 C45 -178.5(8) . . . . ?
C47 C48 C49 C54 2.2(14) . . . . ?
C47 C48 C49 C50 179.4(9) . . . . ?
C41 N6 C47 C48 -141.9(9) . . . . ?
C41 N6 C47 C60 39.9(13) . . . . ?
C41 N6 C46 C45 -1.5(11) . . . . ?
C41 N5 C45 C46 -1.8(11) . . . . ?
C41 N5 C42 C44 -139.5(11) . . . . ?
C41 N5 C42 C43 96.3(11) . . . . ?
C46 N6 C47 C48 34.6(12) . . . . ?
C46 N6 C47 C60 -143.7(9) . . . . ?
C46 N6 C41 N5 0.3(10) . . . . ?
C40 C27 C28 C29 1.2(16) . . . . ?
C40 C35 C34 C29 -0.2(16) . . . . ?
C40 C35 C36 C37 177.8(9) . . . . ?
C40 C35 C36 C39 -60.4(15) . . . . ?
C40 C35 C36 C38 62.3(13) . . . . ?
N1 C1AA C6 N2 -0.2(14) . . . . ?
C21 N4 C27 C40 40.9(13) . . . . ?
C21 N4 C27 C28 -137.6(10) . . . . ?
C21 N4 C26 C25 1.2(11) . . . . ?
C21 N3 C25 C26 1.6(11) . . . . ?
C21 N3 C22 C24 -138.6(9) . . . . ?
C21 N3 C22 C23 95.8(11) . . . . ?
C55 C54 C49 C48 -2.0(14) . . . . ?
C55 C54 C49 C50 -179.5(9) . . . . ?
C48 C47 C60 O3 -179.9(8) . . . . ?
C48 C47 C60 C55 -1.1(13) . . . . ?
C48 C49 C50 C51 117.0(13) . . . . ?
C48 C49 C50 C52 0.5(14) . . . . ?
C48 C49 C50 C53 -118.3(13) . . . . ?
C27 N4 C21 Ce1 -43.2(11) . . . . ?
C27 N4 C21 N3 174.1(7) . . . . ?
C27 N4 C26 C25 -173.2(8) . . . . ?
C27 C40 C35 C34 0.4(13) . . . . ?
C27 C40 C35 C36 -178.1(9) . . . . ?
C27 C28 C29 C34 -0.9(16) . . . . ?
C27 C28 C29 C30 -179.1(10) . . . . ?
C54 C55 C60 O3 180.0(8) . . . . ?
C54 C55 C60 C47 1.2(12) . . . . ?
C54 C55 C56 C59 120.4(10) . . . . ?
C54 C55 C56 C58 -120.2(10) . . . . ?
C54 C55 C56 C57 0.0(13) . . . . ?
C54 C49 C50 C51 -65.8(14) . . . . ?
C54 C49 C50 C52 177.8(10) . . . . ?
C54 C49 C50 C53 58.9(14) . . . . ?
C60 C47 C48 C49 -0.7(15) . . . . ?
C60 C55 C54 C49 0.3(14) . . . . ?
C60 C55 C56 C59 -58.3(11) . . . . ?
C60 C55 C56 C58 61.2(12) . . . . ?
C60 C55 C56 C57 -178.7(9) . . . . ?
C7 N2 C1 Ce1 24.8(14) . . . . ?
C7 N2 C1 N1 -177.6(10) . . . . ?
C7 N2 C6 C1AA 177.8(10) . . . . ?
C7 C20 C15 C14 -8.0(14) . . . . ?
C7 C20 C15 C16 174.5(8) . . . . ?
C7 C8 C9 C14 -1.0(16) . . . . ?
C7 C8 C9 C10 175.8(10) . . . . ?
C20 C7 C8 C9 -4.7(15) . . . . ?
C20 C15 C16 C19 70.6(13) . . . . ?
C20 C15 C16 C18 -51.1(12) . . . . ?
C20 C15 C16 C17 -173.9(10) . . . . ?
C28 C29 C30 C33 107.2(16) . . . . ?
C28 C29 C30 C31 -20.7(19) . . . . ?
C28 C29 C30 C32 -132.0(14) . . . . ?
C14 C15 C16 C19 -106.9(11) . . . . ?
C14 C15 C16 C18 131.4(11) . . . . ?
C14 C15 C16 C17 8.7(14) . . . . ?
C14 C9 C10 C13 -44.5(15) . . . . ?
C14 C9 C10 C12 75.1(14) . . . . ?
C14 C9 C10 C11 -165.4(12) . . . . ?
C1 N2 C7 C20 -39.3(15) . . . . ?
C1 N2 C7 C8 140.9(10) . . . . ?
C1 N2 C6 C1AA 0.5(14) . . . . ?
C1 N1 C1AA C6 -0.1(15) . . . . ?
C1 N1 C2 C0AA 129.2(13) . . . . ?
C1 N1 C2 C4 -107.7(14) . . . . ?
C8 C7 C20 O1 -171.3(9) . . . . ?
C8 C7 C20 C15 9.1(13) . . . . ?
C8 C9 C10 C13 138.8(11) . . . . ?
C8 C9 C10 C12 -101.5(13) . . . . ?
C8 C9 C10 C11 18.0(17) . . . . ?
C25 N3 C21 Ce1 -143.0(7) . . . . ?
C25 N3 C21 N4 -0.9(10) . . . . ?
C25 N3 C22 C24 46.6(13) . . . . ?
C25 N3 C22 C23 -79.1(13) . . . . ?
C35 C40 C27 N4 -179.3(8) . . . . ?
C35 C40 C27 C28 -0.9(14) . . . . ?
C35 C34 C29 C28 0.4(17) . . . . ?
C35 C34 C29 C30 178.6(10) . . . . ?
C15 C14 C9 C8 2.2(17) . . . . ?
C15 C14 C9 C10 -174.7(11) . . . . ?
C45 N5 C41 N6 0.9(10) . . . . ?
C45 N5 C42 C44 44.5(14) . . . . ?
C45 N5 C42 C43 -79.7(13) . . . . ?
C9 C14 C15 C20 2.4(16) . . . . ?
C9 C14 C15 C16 180.0(10) . . . . ?
C56 C55 C54 C49 -178.4(9) . . . . ?
C56 C55 C60 O3 -1.3(13) . . . . ?
C56 C55 C60 C47 179.9(8) . . . . ?
C34 C35 C36 C37 -0.7(15) . . . . ?
C34 C35 C36 C39 121.1(14) . . . . ?
C34 C35 C36 C38 -116.2(12) . . . . ?
C34 C29 C30 C33 -70.9(17) . . . . ?
C34 C29 C30 C31 161.2(15) . . . . ?
C34 C29 C30 C32 49.9(18) . . . . ?
C22 N3 C21 Ce1 41.6(12) . . . . ?
C22 N3 C21 N4 -176.3(8) . . . . ?
C22 N3 C25 C26 176.8(9) . . . . ?
C36 C35 C34 C29 178.4(10) . . . . ?
C26 N4 C21 Ce1 142.5(7) . . . . ?
C26 N4 C21 N3 -0.2(10) . . . . ?
C26 N4 C27 C40 -145.4(9) . . . . ?
C26 N4 C27 C28 36.2(12) . . . . ?
C1AA N1 C1 Ce1 155.0(8) . . . . ?
C1AA N1 C1 N2 0.3(13) . . . . ?
C1AA N1 C2 C0AA -52.6(18) . . . . ?
C1AA N1 C2 C4 70.5(19) . . . . ?
C42 N5 C41 N6 -175.7(8) . . . . ?
C42 N5 C45 C46 174.7(9) . . . . ?
C6 N2 C7 C20 143.8(10) . . . . ?
C6 N2 C7 C8 -36.0(14) . . . . ?
C6 N2 C1 Ce1 -158.1(8) . . . . ?
C6 N2 C1 N1 -0.5(12) . . . . ?
C2 N1 C1 Ce1 -26.6(17) . . . . ?
C2 N1 C1 N2 178.7(12) . . . . ?
C2 N1 C1AA C6 -178.4(13) . . . . ?
C3AA C2AA C3 C3AA 3(2) 2_756 . . . ?
C2AA C3AA C3 C2AA -3(3) 2_756 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.108 0.000 0.000 343.6 34.1 ?
2 0.102 0.221 0.594 27.1 0.0 ?
3 -0.102 0.779 0.406 27.1 0.0 ?
4 0.365 -0.076 0.450 10.3 0.0 ?
5 0.635 0.076 0.550 10.3 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_p15125bmaxp1        
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce1       2.78 eA-3  
RESPONSE: Cerium is a heavy metal there residual density can be expected.
;
_vrf_PLAT213_p15125bmaxp1        
;
PROBLEM: Atom C39             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: This alert was generated because there is a large amount of disorder in the structure. In
particular the disordered side-chains are very dynamic and may be considered as a solvent. Short
contacts between disordered fragments are to be expected. 
;
_vrf_PLAT242_p15125bmaxp1        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C30 Check 
RESPONSE: This alert was generated because there is a large amount of disorder in the structure. In
particular the disordered side-chains are very dynamic and may be considered as a solvent. Short
contacts between disordered fragments are to be expected. 
;
_vrf_PLAT910_p15125bmaxp1        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: No. of reflections / no. of parameters = 20.0
Therefore this was considered a serious problem
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p17042_tri2_sq
_audit_block_doi                 10.5072/ccdc.csd.cc209fb3
_database_code_depnum_ccdc_archive 'CCDC 1856104'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H93 Ce N6 O9, C6 H14'
_chemical_formula_sum            'C77 H93 Ce N6 O9'
_chemical_formula_weight         1386.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O9 N6 Ce1'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1931(6)
_cell_length_b                   18.0941(5)
_cell_length_c                   18.1420(5)
_cell_angle_alpha                60.078(3)
_cell_angle_beta                 63.808(3)
_cell_angle_gamma                83.013(3)
_cell_volume                     4353.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32237
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.0690
_cell_measurement_theta_min      3.0740
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -23 -21 0.1131
7 25 13 0.1571
-12 1 -22 0.0977
12 -1 22 0.1072
-20 5 4 0.0492
20 -5 -4 0.0492

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.098
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
-10.9809 -22.9364 -20.9455 0.1665 -0.9968 -0.0112
6.9844 24.9280 12.9471 -0.1617 0.8904 0.4103
-11.9897 0.9888 -21.9924 0.0803 -0.4075 0.9279
11.9897 -0.9888 21.9924 -0.0803 0.4075 -0.9279
-20.0303 4.9423 3.8706 0.9882 0.1937 0.0024
20.0303 -4.9423 -3.8706 -0.9882 -0.1937 -0.0024

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            118520
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  28.00   1.00   40.00    --  -11.65 -99.00  60.00   48
  2  ω    -20.00  28.00   1.00   40.00    --  -11.65 -99.00 -30.00   48
  3  ω     35.00 100.00   1.00   40.00    --   13.06 178.00 -30.00   65
  4  ω      0.00  67.00   1.00   40.00    --   13.06-123.00   4.26   67
  5  ω    -20.00  53.00   1.00   40.00    --   13.06 -99.00 120.00   73
  6  ω     35.00 100.00   1.00   40.00    --   13.06 178.00  30.00   65
  7  ω    -74.00 100.00   1.00   40.00    --   13.06   0.00 -60.00  174
  8  ω    -14.00  83.00   1.00   40.00    --   13.06  57.00-180.00   97
  9  ω    -57.00  40.00   1.00   40.00    --   13.06 -57.00  60.00   97
 10  ω    -20.00  28.00   1.00   40.00    --  -11.65 -99.00-120.00   48
 11  ω    -82.00 -28.00   1.00   40.00    --  -11.65 -57.00-120.00   54
 12  ω     -3.00  64.00   1.00   40.00    --   13.06-119.00-114.25   67
 13  ω    -24.00  92.00   1.00   40.00    --   13.06  19.00  90.00  116
;
_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      -0.0463377000
_diffrn_orient_matrix_UB_12      -0.0046201000
_diffrn_orient_matrix_UB_13      0.0214044000
_diffrn_orient_matrix_UB_21      0.0003848000
_diffrn_orient_matrix_UB_22      0.0255010000
_diffrn_orient_matrix_UB_23      0.0194645000
_diffrn_orient_matrix_UB_31      0.0011834000
_diffrn_orient_matrix_UB_32      0.0375004000
_diffrn_orient_matrix_UB_33      -0.0411508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16930
_reflns_number_total             19977
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         19977
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+4.9557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          
;
C(1S)/C(2S)/C(3S)/C(4S)/C(5S)/C(6S)/C(7S) (hexane lattice solvent)
was highly disordered and constrained using the SADI, DELU, SIMU and ISOR commands.
The squeeze function was used to remove 206 electrons from solvent accessible voids, 
which equates to approximately 4 hexane molecules. 
;
_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. Restrained distances
 C1S-C2S \\sim C3S-C4S \\sim C5S-C6S
 with sigma of 0.02
3. Rigid bond restraints
 C6S, C5S, C4S, C3S, C2S, C1S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S)
\\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
5.a Secondary CH2 refined with riding coordinates:
 C5S(H5SA,H5SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C2S(H2SA,H2SB)
5.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C17(H17), C19(H19), C12(H12), C13(H13), C29(H29), C27(H27),
 C22(H22), C37(H37), C33(H33), C32(H32), C23(H23)
5.c Idealised Me refined as rotating group:
 C361(H36A,H36B,H36C), C73(H73A,H73B,H73C), C283(H28A,H28B,H28C), C161(H16A,
 H16B,H16C), C362(H36D,H36E,H36F), C72(H72A,H72B,H72C), C53(H53A,H53B,H53C),
 C363(H36G,H36H,H36I), C282(H28D,H28E,H28F), C61(H61A,H61B,H61C), C162(H16D,
 H16E,H16F), C281(H28G,H28H,H28I), C52(H52A,H52B,H52C), C381(H38A,H38B,H38C),
 C51(H51A,H51B,H51C), C163(H16G,H16H,H16I), C71(H71A,H71B,H71C), C63(H63A,H63B,
 H63C), C383(H38D,H38E,H38F), C62(H62A,H62B,H62C), C183(H18A,H18B,H18C),
 C382(H38G,H38H,H38I), C181(H18D,H18E,H18F), C263(H26A,H26B,H26C), C182(H18G,
 H18H,H18I), C261(H26D,H26E,H26F), C262(H26G,H26H,H26I), C6S(H6SA,H6SB,H6SC),
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.65513(2) 0.68763(2) 0.59249(2) 0.02179(7) Uani 1 1 d . . . . .
O21 O 0.73179(16) 0.77879(14) 0.43460(17) 0.0284(5) Uani 1 1 d . . . . .
O11 O 0.73204(15) 0.57655(13) 0.59445(16) 0.0251(5) Uani 1 1 d . . . . .
O31 O 0.73011(15) 0.73411(14) 0.64137(16) 0.0260(5) Uani 1 1 d . . . . .
O23 O 0.54812(16) 0.77787(15) 0.54258(17) 0.0289(5) Uani 1 1 d . . . . .
O33 O 0.54596(16) 0.66951(14) 0.74741(16) 0.0279(5) Uani 1 1 d . . . . .
O13 O 0.54845(16) 0.57568(14) 0.63615(16) 0.0280(5) Uani 1 1 d . . . . .
N2 N 0.50144(18) 0.45118(17) 0.86409(18) 0.0248(6) Uani 1 1 d . . . . .
O32 O 0.5112(2) 0.69109(17) 0.86884(17) 0.0423(7) Uani 1 1 d . . . . .
N1 N 0.63101(18) 0.43870(17) 0.77387(18) 0.0244(6) Uani 1 1 d . . . . .
N5 N 0.63398(18) 0.85406(16) 0.68490(19) 0.0240(6) Uani 1 1 d . . . . .
O12 O 0.5060(2) 0.43919(16) 0.68799(19) 0.0406(7) Uani 1 1 d . . . . .
N4 N 0.6357(2) 0.75866(18) 0.3546(2) 0.0289(6) Uani 1 1 d . . . . .
O22 O 0.5133(2) 0.87485(16) 0.42698(19) 0.0445(7) Uani 1 1 d . . . . .
N6 N 0.50641(19) 0.86918(17) 0.68600(19) 0.0257(6) Uani 1 1 d . . . . .
N3 N 0.5058(2) 0.68666(18) 0.4433(2) 0.0297(6) Uani 1 1 d . . . . .
C24 C 0.7055(2) 0.8280(2) 0.3015(2) 0.0290(7) Uani 1 1 d . . . . .
C11 C 0.5539(2) 0.46390(19) 0.7764(2) 0.0228(6) Uani 1 1 d . . . . .
C15 C 0.7493(2) 0.49838(19) 0.6102(2) 0.0222(6) Uani 1 1 d . . . . .
C14 C 0.7012(2) 0.4270(2) 0.6999(2) 0.0240(6) Uani 1 1 d . . . . .
C25 C 0.7493(2) 0.8369(2) 0.3471(2) 0.0247(7) Uani 1 1 d . . . . .
C34 C 0.7027(2) 0.8195(2) 0.7128(2) 0.0255(7) Uani 1 1 d . . . . .
C39 C 0.7224(2) 0.8526(2) 0.7579(2) 0.0285(7) Uani 1 1 d . . . . .
H39 H 0.690154 0.895050 0.769842 0.034 Uiso 1 1 calc R . . . .
C35 C 0.7479(2) 0.75740(19) 0.6911(2) 0.0228(6) Uani 1 1 d . . . . .
C17 C 0.8306(2) 0.3952(2) 0.5683(2) 0.0266(7) Uani 1 1 d . . . . .
H17 H 0.875445 0.383859 0.522064 0.032 Uiso 1 1 calc R . . . .
C19 C 0.7183(2) 0.3430(2) 0.7248(2) 0.0297(7) Uani 1 1 d . . . . .
H19 H 0.684252 0.297421 0.786984 0.036 Uiso 1 1 calc R . . . .
C20 C 0.5372(2) 0.8069(2) 0.4693(2) 0.0264(7) Uani 1 1 d . . . . .
C31 C 0.5568(2) 0.8120(2) 0.7181(2) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.8149(2) 0.4801(2) 0.5410(2) 0.0241(6) Uani 1 1 d . . . . .
C21 C 0.5580(2) 0.7492(2) 0.4248(2) 0.0256(7) Uani 1 1 d . . . . .
C30 C 0.5359(2) 0.7144(2) 0.7852(2) 0.0273(7) Uani 1 1 d . . . . .
C12 C 0.6278(3) 0.4093(2) 0.8620(2) 0.0313(8) Uani 1 1 d . . . . .
H12 H 0.673770 0.388103 0.879693 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5340(2) 0.4960(2) 0.6915(2) 0.0245(7) Uani 1 1 d . . . . .
C361 C 0.7992(3) 0.5739(2) 0.7551(3) 0.0335(8) Uani 1 1 d . . . . .
H36A H 0.765953 0.553372 0.823152 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.831813 0.528538 0.745676 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.758840 0.588805 0.726283 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.8128(2) 0.7247(2) 0.7241(2) 0.0242(6) Uani 1 1 d . . . . .
C13 C 0.5476(3) 0.4163(2) 0.9173(2) 0.0316(8) Uani 1 1 d . . . . .
H13 H 0.526139 0.400150 0.982051 0.038 Uiso 1 1 calc R . . . .
C29 C 0.7260(3) 0.8819(2) 0.2067(3) 0.0345(8) Uani 1 1 d . . . . .
H29 H 0.695541 0.871268 0.179501 0.041 Uiso 1 1 calc R . . . .
C27 C 0.8307(3) 0.9641(2) 0.1968(2) 0.0325(8) Uani 1 1 d . . . . .
H27 H 0.874068 1.012414 0.160079 0.039 Uiso 1 1 calc R . . . .
C22 C 0.6335(3) 0.7004(2) 0.3266(3) 0.0371(9) Uani 1 1 d . . . . .
H22 H 0.680028 0.693176 0.277994 0.045 Uiso 1 1 calc R . . . .
C38 C 0.7881(2) 0.8246(2) 0.7853(2) 0.0282(7) Uani 1 1 d . . . . .
C37 C 0.8307(2) 0.7593(2) 0.7692(2) 0.0267(7) Uani 1 1 d . . . . .
H37 H 0.874491 0.737257 0.790416 0.032 Uiso 1 1 calc R . . . .
C73 C 0.4017(3) 0.9117(3) 0.6175(3) 0.0416(9) Uani 1 1 d . . . . .
H73A H 0.417169 0.972707 0.592468 0.062 Uiso 1 1 calc GR . . . .
H73B H 0.341321 0.901909 0.629823 0.062 Uiso 1 1 calc GR . . . .
H73C H 0.441071 0.895054 0.570935 0.062 Uiso 1 1 calc GR . . . .
C26 C 0.8121(2) 0.9115(2) 0.2915(2) 0.0266(7) Uani 1 1 d . . . . .
C18 C 0.7849(2) 0.3255(2) 0.6592(2) 0.0294(7) Uani 1 1 d . . . . .
C360 C 0.8632(2) 0.6536(2) 0.7084(3) 0.0298(7) Uani 1 1 d . . . . .
C283 C 0.7909(2) 0.9377(2) 0.4224(2) 0.0316(8) Uani 1 1 d . . . . .
H28A H 0.754386 0.982474 0.403060 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.821225 0.952185 0.449230 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.754066 0.882354 0.470238 0.047 Uiso 1 1 calc GR . . . .
C161 C 0.8034(3) 0.5992(2) 0.3959(2) 0.0344(8) Uani 1 1 d . . . . .
H16A H 0.772107 0.558166 0.394833 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.836587 0.646146 0.330975 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.761367 0.622497 0.434229 0.052 Uiso 1 1 calc GR . . . .
C50 C 0.4057(2) 0.4592(2) 0.9070(2) 0.0304(7) Uani 1 1 d . . . . .
C28 C 0.7902(3) 0.9511(2) 0.1515(3) 0.0363(8) Uani 1 1 d . . . . .
C280 C 0.8585(2) 0.9318(2) 0.3357(2) 0.0282(7) Uani 1 1 d . . . . .
C33 C 0.5535(2) 0.9503(2) 0.6308(2) 0.0305(7) Uani 1 1 d . . . . .
H33 H 0.533451 1.002937 0.599442 0.037 Uiso 1 1 calc R . . . .
C32 C 0.6320(2) 0.9409(2) 0.6297(2) 0.0307(7) Uani 1 1 d . . . . .
H32 H 0.678321 0.985685 0.597047 0.037 Uiso 1 1 calc R . . . .
C362 C 0.9156(3) 0.6872(3) 0.6018(3) 0.0383(9) Uani 1 1 d . . . . .
H36D H 0.946996 0.641708 0.591476 0.057 Uiso 1 1 calc GR . . . .
H36E H 0.957551 0.736780 0.573432 0.057 Uiso 1 1 calc GR . . . .
H36F H 0.875657 0.704543 0.572282 0.057 Uiso 1 1 calc GR . . . .
C60 C 0.4097(3) 0.6583(2) 0.5071(3) 0.0371(9) Uani 1 1 d . . . . .
C70 C 0.4106(2) 0.8576(2) 0.7100(3) 0.0332(8) Uani 1 1 d . . . . .
C23 C 0.5539(3) 0.6566(2) 0.3809(3) 0.0369(9) Uani 1 1 d . . . . .
H23 H 0.533278 0.612438 0.377599 0.044 Uiso 1 1 calc R . . . .
C160 C 0.8662(2) 0.5534(2) 0.4388(2) 0.0276(7) Uani 1 1 d . . . . .
C72 C 0.3600(3) 0.8904(3) 0.7791(3) 0.0476(10) Uani 1 1 d . . . . .
H72A H 0.368229 0.856335 0.836743 0.071 Uiso 1 1 calc GR . . . .
H72B H 0.297712 0.884925 0.795456 0.071 Uiso 1 1 calc GR . . . .
H72C H 0.381575 0.950879 0.749362 0.071 Uiso 1 1 calc GR . . . .
C53 C 0.3908(3) 0.4947(3) 0.9725(3) 0.0444(10) Uani 1 1 d . . . . .
H53A H 0.402004 0.452170 1.026262 0.067 Uiso 1 1 calc GR . . . .
H53B H 0.330325 0.507016 0.996008 0.067 Uiso 1 1 calc GR . . . .
H53C H 0.430726 0.547775 0.937250 0.067 Uiso 1 1 calc GR . . . .
C363 C 0.9285(3) 0.6253(3) 0.7521(3) 0.0449(10) Uani 1 1 d . . . . .
H36G H 0.897129 0.605723 0.820063 0.067 Uiso 1 1 calc GR . . . .
H36H H 0.972704 0.674047 0.720926 0.067 Uiso 1 1 calc GR . . . .
H36I H 0.957128 0.578282 0.742977 0.067 Uiso 1 1 calc GR . . . .
C282 C 0.9156(3) 0.8616(3) 0.3653(3) 0.0408(9) Uani 1 1 d . . . . .
H28D H 0.879095 0.805791 0.410813 0.061 Uiso 1 1 calc GR . . . .
H28E H 0.944255 0.874256 0.394654 0.061 Uiso 1 1 calc GR . . . .
H28F H 0.960107 0.859804 0.309185 0.061 Uiso 1 1 calc GR . . . .
C380 C 0.8134(3) 0.8647(2) 0.8305(3) 0.0333(8) Uani 1 1 d . . . . .
C61 C 0.3952(3) 0.5593(3) 0.5536(3) 0.0489(11) Uani 1 1 d . . . . .
H61A H 0.411225 0.543938 0.504483 0.073 Uiso 1 1 calc GR . . . .
H61B H 0.333602 0.538135 0.598854 0.073 Uiso 1 1 calc GR . . . .
H61C H 0.431708 0.533263 0.586969 0.073 Uiso 1 1 calc GR . . . .
C162 C 0.9321(3) 0.5196(3) 0.3751(3) 0.0429(10) Uani 1 1 d . . . . .
H16D H 0.972283 0.488430 0.401931 0.064 Uiso 1 1 calc GR . . . .
H16E H 0.965322 0.568096 0.311352 0.064 Uiso 1 1 calc GR . . . .
H16F H 0.900572 0.480791 0.371534 0.064 Uiso 1 1 calc GR . . . .
C281 C 0.9176(3) 1.0183(3) 0.2668(3) 0.0446(10) Uani 1 1 d . . . . .
H28G H 0.963050 1.016642 0.211112 0.067 Uiso 1 1 calc GR . . . .
H28H H 0.944875 1.028958 0.298538 0.067 Uiso 1 1 calc GR . . . .
H28I H 0.882492 1.064409 0.246863 0.067 Uiso 1 1 calc GR . . . .
C52 C 0.3567(3) 0.3686(3) 0.9646(3) 0.0477(10) Uani 1 1 d . . . . .
H52A H 0.373042 0.343483 0.923568 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.293566 0.371447 0.989967 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.371960 0.332755 1.017087 0.071 Uiso 1 1 calc GR . . . .
C381 C 0.8514(3) 0.9587(2) 0.7560(3) 0.0388(9) Uani 1 1 d . . . . .
H38A H 0.904087 0.961303 0.702134 0.058 Uiso 1 1 calc GR . . . .
H38B H 0.866319 0.985836 0.784005 0.058 Uiso 1 1 calc GR . . . .
H38C H 0.808062 0.989223 0.734014 0.058 Uiso 1 1 calc GR . . . .
C51 C 0.3770(3) 0.5193(3) 0.8314(3) 0.0376(8) Uani 1 1 d . . . . .
H51A H 0.413170 0.575239 0.792058 0.056 Uiso 1 1 calc GR . . . .
H51B H 0.315590 0.526772 0.861577 0.056 Uiso 1 1 calc GR . . . .
H51C H 0.383578 0.494963 0.791695 0.056 Uiso 1 1 calc GR . . . .
C180 C 0.8086(3) 0.2330(2) 0.6891(3) 0.0358(9) Uani 1 1 d . . . . .
C163 C 0.9189(3) 0.6167(2) 0.4371(3) 0.0392(9) Uani 1 1 d . . . . .
H16G H 0.879297 0.639890 0.477017 0.059 Uiso 1 1 calc GR . . . .
H16H H 0.950093 0.663893 0.371879 0.059 Uiso 1 1 calc GR . . . .
H16I H 0.961110 0.587138 0.461437 0.059 Uiso 1 1 calc GR . . . .
C71 C 0.3795(3) 0.7640(3) 0.7526(3) 0.0399(9) Uani 1 1 d . . . . .
H71A H 0.417360 0.743259 0.709493 0.060 Uiso 1 1 calc GR . . . .
H71B H 0.319283 0.758635 0.762042 0.060 Uiso 1 1 calc GR . . . .
H71C H 0.381593 0.729707 0.813714 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.3626(3) 0.7007(3) 0.4446(4) 0.0559(12) Uani 1 1 d . . . . .
H63A H 0.374097 0.763375 0.413679 0.084 Uiso 1 1 calc GR . . . .
H63B H 0.299591 0.682501 0.483661 0.084 Uiso 1 1 calc GR . . . .
H63C H 0.383789 0.683651 0.396181 0.084 Uiso 1 1 calc GR . . . .
C383 C 0.8822(4) 0.8197(3) 0.8633(3) 0.0499(11) Uani 1 1 d . . . . .
H38D H 0.859210 0.759408 0.911704 0.075 Uiso 1 1 calc GR . . . .
H38E H 0.897035 0.848179 0.890239 0.075 Uiso 1 1 calc GR . . . .
H38F H 0.934772 0.822599 0.809188 0.075 Uiso 1 1 calc GR . . . .
C62 C 0.3791(3) 0.6814(3) 0.5845(3) 0.0459(10) Uani 1 1 d . . . . .
H62A H 0.416518 0.659518 0.617153 0.069 Uiso 1 1 calc GR . . . .
H62B H 0.318564 0.655424 0.630085 0.069 Uiso 1 1 calc GR . . . .
H62C H 0.382655 0.743976 0.556297 0.069 Uiso 1 1 calc GR . . . .
C183 C 0.7271(3) 0.1698(3) 0.7447(4) 0.0616(14) Uani 1 1 d . . . . .
H18A H 0.688365 0.173022 0.801683 0.092 Uiso 1 1 calc GR . . . .
H18B H 0.743196 0.111463 0.763038 0.092 Uiso 1 1 calc GR . . . .
H18C H 0.696881 0.183803 0.705242 0.092 Uiso 1 1 calc GR . . . .
C260 C 0.8173(3) 1.0084(3) 0.0442(3) 0.0468(10) Uani 1 1 d . . . . .
C382 C 0.7324(3) 0.8624(3) 0.9142(3) 0.0579(14) Uani 1 1 d . . . . .
H38G H 0.689425 0.893984 0.892245 0.087 Uiso 1 1 calc GR . . . .
H38H H 0.748795 0.889148 0.941659 0.087 Uiso 1 1 calc GR . . . .
H38I H 0.706922 0.802595 0.962352 0.087 Uiso 1 1 calc GR . . . .
C181 C 0.8519(3) 0.2116(3) 0.7550(4) 0.0576(13) Uani 1 1 d . . . . .
H18D H 0.903151 0.253935 0.721639 0.086 Uiso 1 1 calc GR . . . .
H18E H 0.870015 0.154056 0.772960 0.086 Uiso 1 1 calc GR . . . .
H18F H 0.809986 0.213306 0.812065 0.086 Uiso 1 1 calc GR . . . .
C263 C 0.8707(5) 0.9585(4) -0.0048(4) 0.084(2) Uani 1 1 d . . . . .
H26A H 0.926310 0.950833 -0.000702 0.126 Uiso 1 1 calc GR . . . .
H26B H 0.881971 0.990477 -0.071576 0.126 Uiso 1 1 calc GR . . . .
H26C H 0.837974 0.902072 0.026391 0.126 Uiso 1 1 calc GR . . . .
C182 C 0.8750(5) 0.2252(3) 0.6052(4) 0.081(2) Uani 1 1 d . . . . .
H18G H 0.848355 0.232859 0.564385 0.122 Uiso 1 1 calc GR . . . .
H18H H 0.894599 0.168204 0.627747 0.122 Uiso 1 1 calc GR . . . .
H18I H 0.925189 0.269458 0.569129 0.122 Uiso 1 1 calc GR . . . .
C261 C 0.7352(4) 1.0289(5) 0.0268(4) 0.0827(19) Uani 1 1 d . . . . .
H26D H 0.701621 0.975206 0.050581 0.124 Uiso 1 1 calc GR . . . .
H26E H 0.752808 1.065498 -0.041354 0.124 Uiso 1 1 calc GR . . . .
H26F H 0.699026 1.058878 0.060088 0.124 Uiso 1 1 calc GR . . . .
C262 C 0.8675(6) 1.0930(4) 0.0024(4) 0.103(3) Uani 1 1 d . . . . .
H26G H 0.835416 1.120108 0.040542 0.154 Uiso 1 1 calc GR . . . .
H26H H 0.874882 1.130569 -0.062718 0.154 Uiso 1 1 calc GR . . . .
H26I H 0.925033 1.083643 0.001929 0.154 Uiso 1 1 calc GR . . . .
C6S C 0.8200(14) 0.6101(13) 0.1346(11) 0.383(15) Uani 1 1 d D U . . .
H6SA H 0.799462 0.563840 0.200731 0.574 Uiso 1 1 calc GR . . . .
H6SB H 0.861379 0.589662 0.092642 0.574 Uiso 1 1 calc GR . . . .
H6SC H 0.770171 0.627404 0.119756 0.574 Uiso 1 1 calc GR . . . .
C5S C 0.8622(11) 0.6815(9) 0.1211(8) 0.203(5) Uani 1 1 d D U . . .
H5SA H 0.836921 0.688417 0.177756 0.244 Uiso 1 1 calc R . . . .
H5SB H 0.866715 0.736173 0.064151 0.244 Uiso 1 1 calc R . . . .
C3S C 1.0555(12) 0.6828(7) 0.0656(13) 0.256(7) Uani 1 1 d D U . . .
H3SA H 1.072833 0.728274 -0.001127 0.307 Uiso 1 1 calc R . . . .
H3SB H 1.047842 0.711889 0.101889 0.307 Uiso 1 1 calc R . . . .
C4S C 0.9617(12) 0.6343(11) 0.1049(13) 0.246(6) Uani 1 1 d D U . . .
H4SA H 0.950546 0.583269 0.167332 0.295 Uiso 1 1 calc R . . . .
H4SB H 0.969466 0.612162 0.062315 0.295 Uiso 1 1 calc R . . . .
C2S C 1.1317(12) 0.6304(8) 0.0686(10) 0.199(5) Uani 1 1 d D U . . .
H2SA H 1.111629 0.570650 0.122393 0.239 Uiso 1 1 calc R . . . .
H2SB H 1.166041 0.629508 0.008650 0.239 Uiso 1 1 calc R . . . .
C1S C 1.1783(12) 0.6764(8) 0.0808(16) 0.315(13) Uani 1 1 d D U . . .
H1SA H 1.204979 0.731647 0.022308 0.472 Uiso 1 1 calc GR . . . .
H1SB H 1.224098 0.643859 0.096008 0.472 Uiso 1 1 calc GR . . . .
H1SC H 1.138918 0.686448 0.132884 0.472 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O21 2.268(2) . ?
Ce1 O11 2.261(2) . ?
Ce1 O31 2.274(2) . ?
Ce1 O23 2.477(2) . ?
Ce1 O33 2.470(2) . ?
Ce1 O13 2.473(2) . ?
O21 C25 1.306(4) . ?
O11 C15 1.319(4) . ?
O31 C35 1.319(4) . ?
O23 C20 1.256(4) . ?
O33 C30 1.254(4) . ?
O13 C10 1.254(4) . ?
N2 C11 1.348(4) . ?
N2 C13 1.381(5) . ?
N2 C50 1.504(5) . ?
O32 C30 1.224(4) . ?
N1 C11 1.337(4) . ?
N1 C14 1.446(4) . ?
N1 C12 1.386(4) . ?
N5 C34 1.442(4) . ?
N5 C31 1.337(4) . ?
N5 C32 1.386(4) . ?
O12 C10 1.225(4) . ?
N4 C24 1.443(4) . ?
N4 C21 1.332(5) . ?
N4 C22 1.389(4) . ?
O22 C20 1.218(4) . ?
N6 C31 1.337(4) . ?
N6 C33 1.385(4) . ?
N6 C70 1.518(5) . ?
N3 C21 1.342(4) . ?
N3 C60 1.504(5) . ?
N3 C23 1.393(5) . ?
C24 C25 1.411(5) . ?
C24 C29 1.381(5) . ?
C11 C10 1.534(4) . ?
C15 C14 1.405(4) . ?
C15 C16 1.426(4) . ?
C14 C19 1.388(4) . ?
C25 C26 1.427(5) . ?
C34 C39 1.386(5) . ?
C34 C35 1.408(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.373(5) . ?
C35 C36 1.424(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(4) . ?
C17 C18 1.396(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.382(5) . ?
C20 C21 1.539(4) . ?
C31 C30 1.534(4) . ?
C16 C160 1.536(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.337(5) . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C361 C360 1.534(5) . ?
C36 C37 1.393(4) . ?
C36 C360 1.537(4) . ?
C13 H13 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.384(5) . ?
C27 C28 1.398(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.329(6) . ?
C38 C37 1.401(5) . ?
C38 C380 1.541(4) . ?
C37 H37 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C70 1.533(5) . ?
C26 C280 1.531(5) . ?
C18 C180 1.544(4) . ?
C360 C362 1.531(5) . ?
C360 C363 1.547(5) . ?
C283 H28A 0.9800 . ?
C283 H28B 0.9800 . ?
C283 H28C 0.9800 . ?
C283 C280 1.536(5) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C161 C160 1.530(5) . ?
C50 C53 1.531(5) . ?
C50 C52 1.531(5) . ?
C50 C51 1.512(5) . ?
C28 C260 1.544(5) . ?
C280 C282 1.533(5) . ?
C280 C281 1.535(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.333(5) . ?
C32 H32 0.9500 . ?
C362 H36D 0.9800 . ?
C362 H36E 0.9800 . ?
C362 H36F 0.9800 . ?
C60 C61 1.549(5) . ?
C60 C63 1.523(6) . ?
C60 C62 1.517(6) . ?
C70 C72 1.528(5) . ?
C70 C71 1.517(5) . ?
C23 H23 0.9500 . ?
C160 C162 1.541(5) . ?
C160 C163 1.525(5) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C363 H36G 0.9800 . ?
C363 H36H 0.9800 . ?
C363 H36I 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C380 C381 1.532(5) . ?
C380 C383 1.524(6) . ?
C380 C382 1.527(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C281 H28G 0.9800 . ?
C281 H28H 0.9800 . ?
C281 H28I 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C180 C183 1.510(6) . ?
C180 C181 1.544(6) . ?
C180 C182 1.511(6) . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C383 H38D 0.9800 . ?
C383 H38E 0.9800 . ?
C383 H38F 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C183 H18A 0.9800 . ?
C183 H18B 0.9800 . ?
C183 H18C 0.9800 . ?
C260 C263 1.525(7) . ?
C260 C261 1.543(8) . ?
C260 C262 1.500(7) . ?
C382 H38G 0.9800 . ?
C382 H38H 0.9800 . ?
C382 H38I 0.9800 . ?
C181 H18D 0.9800 . ?
C181 H18E 0.9800 . ?
C181 H18F 0.9800 . ?
C263 H26A 0.9800 . ?
C263 H26B 0.9800 . ?
C263 H26C 0.9800 . ?
C182 H18G 0.9800 . ?
C182 H18H 0.9800 . ?
C182 H18I 0.9800 . ?
C261 H26D 0.9800 . ?
C261 H26E 0.9800 . ?
C261 H26F 0.9800 . ?
C262 H26G 0.9800 . ?
C262 H26H 0.9800 . ?
C262 H26I 0.9800 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.419(15) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C4S 1.79(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.607(16) . ?
C3S C2S 1.526(19) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.373(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?

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
_geom_angle_publ_flag
O21 Ce1 O31 97.20(8) . . ?
O21 Ce1 O23 74.77(8) . . ?
O21 Ce1 O33 147.11(8) . . ?
O21 Ce1 O13 115.26(8) . . ?
O11 Ce1 O21 95.38(8) . . ?
O11 Ce1 O31 95.25(8) . . ?
O11 Ce1 O23 146.20(8) . . ?
O11 Ce1 O33 116.92(8) . . ?
O11 Ce1 O13 75.50(8) . . ?
O31 Ce1 O23 117.80(8) . . ?
O31 Ce1 O33 75.03(8) . . ?
O31 Ce1 O13 146.72(8) . . ?
O33 Ce1 O23 80.80(8) . . ?
O33 Ce1 O13 80.89(8) . . ?
O13 Ce1 O23 79.76(8) . . ?
C25 O21 Ce1 160.6(2) . . ?
C15 O11 Ce1 160.1(2) . . ?
C35 O31 Ce1 161.5(2) . . ?
C20 O23 Ce1 132.1(2) . . ?
C30 O33 Ce1 131.4(2) . . ?
C10 O13 Ce1 132.0(2) . . ?
C11 N2 C13 107.9(3) . . ?
C11 N2 C50 129.2(3) . . ?
C13 N2 C50 122.3(3) . . ?
C11 N1 C14 126.7(3) . . ?
C11 N1 C12 108.9(3) . . ?
C12 N1 C14 123.4(3) . . ?
C31 N5 C34 127.0(3) . . ?
C31 N5 C32 108.1(3) . . ?
C32 N5 C34 124.1(3) . . ?
C21 N4 C24 126.8(3) . . ?
C21 N4 C22 108.6(3) . . ?
C22 N4 C24 123.5(3) . . ?
C31 N6 C33 108.3(3) . . ?
C31 N6 C70 130.3(3) . . ?
C33 N6 C70 121.0(3) . . ?
C21 N3 C60 129.9(3) . . ?
C21 N3 C23 107.4(3) . . ?
C23 N3 C60 122.2(3) . . ?
C25 C24 N4 119.6(3) . . ?
C29 C24 N4 116.6(3) . . ?
C29 C24 C25 123.8(3) . . ?
N2 C11 C10 129.6(3) . . ?
N1 C11 N2 108.0(3) . . ?
N1 C11 C10 122.3(3) . . ?
O11 C15 C14 119.7(3) . . ?
O11 C15 C16 124.1(3) . . ?
C14 C15 C16 116.2(3) . . ?
C15 C14 N1 120.4(3) . . ?
C19 C14 N1 115.9(3) . . ?
C19 C14 C15 123.7(3) . . ?
O21 C25 C24 120.1(3) . . ?
O21 C25 C26 124.2(3) . . ?
C24 C25 C26 115.7(3) . . ?
C39 C34 N5 116.7(3) . . ?
C39 C34 C35 123.5(3) . . ?
C35 C34 N5 119.8(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
O31 C35 C34 119.9(3) . . ?
O31 C35 C36 124.1(3) . . ?
C34 C35 C36 116.0(3) . . ?
C16 C17 H17 117.8 . . ?
C16 C17 C18 124.4(3) . . ?
C18 C17 H17 117.8 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
O23 C20 C21 115.8(3) . . ?
O22 C20 O23 129.8(3) . . ?
O22 C20 C21 114.4(3) . . ?
N5 C31 N6 108.5(3) . . ?
N5 C31 C30 121.6(3) . . ?
N6 C31 C30 129.9(3) . . ?
C15 C16 C160 120.0(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C160 121.6(3) . . ?
N4 C21 N3 108.7(3) . . ?
N4 C21 C20 121.9(3) . . ?
N3 C21 C20 129.3(3) . . ?
O33 C30 C31 116.1(3) . . ?
O32 C30 O33 128.9(3) . . ?
O32 C30 C31 114.9(3) . . ?
N1 C12 H12 126.5 . . ?
C13 C12 N1 106.9(3) . . ?
C13 C12 H12 126.5 . . ?
O13 C10 C11 115.8(3) . . ?
O12 C10 O13 129.6(3) . . ?
O12 C10 C11 114.6(3) . . ?
H36A C361 H36B 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C360 C361 H36A 109.5 . . ?
C360 C361 H36B 109.5 . . ?
C360 C361 H36C 109.5 . . ?
C35 C36 C360 120.5(3) . . ?
C37 C36 C35 118.8(3) . . ?
C37 C36 C360 120.7(3) . . ?
N2 C13 H13 125.9 . . ?
C12 C13 N2 108.3(3) . . ?
C12 C13 H13 125.9 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C26 C27 H27 117.7 . . ?
C26 C27 C28 124.6(3) . . ?
C28 C27 H27 117.7 . . ?
N4 C22 H22 126.5 . . ?
C23 C22 N4 107.0(3) . . ?
C23 C22 H22 126.5 . . ?
C39 C38 C37 116.9(3) . . ?
C39 C38 C380 120.7(3) . . ?
C37 C38 C380 122.4(3) . . ?
C36 C37 C38 123.9(3) . . ?
C36 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
C25 C26 C280 120.4(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C280 121.0(3) . . ?
C17 C18 C180 122.9(3) . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 C180 120.1(3) . . ?
C361 C360 C36 109.9(3) . . ?
C361 C360 C363 107.3(3) . . ?
C36 C360 C363 112.3(3) . . ?
C362 C360 C361 110.5(3) . . ?
C362 C360 C36 109.2(3) . . ?
C362 C360 C363 107.6(3) . . ?
H28A C283 H28B 109.5 . . ?
H28A C283 H28C 109.5 . . ?
H28B C283 H28C 109.5 . . ?
C280 C283 H28A 109.5 . . ?
C280 C283 H28B 109.5 . . ?
C280 C283 H28C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
N2 C50 C53 107.5(3) . . ?
N2 C50 C52 106.8(3) . . ?
N2 C50 C51 111.3(3) . . ?
C52 C50 C53 110.2(3) . . ?
C51 C50 C53 109.6(3) . . ?
C51 C50 C52 111.3(3) . . ?
C29 C28 C27 116.7(3) . . ?
C29 C28 C260 120.6(3) . . ?
C27 C28 C260 122.6(3) . . ?
C26 C280 C283 110.1(3) . . ?
C26 C280 C282 109.7(3) . . ?
C26 C280 C281 112.4(3) . . ?
C282 C280 C283 109.9(3) . . ?
C282 C280 C281 107.8(3) . . ?
C281 C280 C283 106.7(3) . . ?
N6 C33 H33 126.3 . . ?
C32 C33 N6 107.5(3) . . ?
C32 C33 H33 126.3 . . ?
N5 C32 H32 126.2 . . ?
C33 C32 N5 107.7(3) . . ?
C33 C32 H32 126.2 . . ?
C360 C362 H36D 109.5 . . ?
C360 C362 H36E 109.5 . . ?
C360 C362 H36F 109.5 . . ?
H36D C362 H36E 109.5 . . ?
H36D C362 H36F 109.5 . . ?
H36E C362 H36F 109.5 . . ?
N3 C60 C61 107.2(3) . . ?
N3 C60 C63 107.2(3) . . ?
N3 C60 C62 111.0(3) . . ?
C63 C60 C61 110.3(3) . . ?
C62 C60 C61 108.8(3) . . ?
C62 C60 C63 112.3(4) . . ?
N6 C70 C73 107.6(3) . . ?
N6 C70 C72 107.0(3) . . ?
C72 C70 C73 110.7(3) . . ?
C71 C70 N6 110.7(3) . . ?
C71 C70 C73 109.2(3) . . ?
C71 C70 C72 111.6(3) . . ?
N3 C23 H23 125.9 . . ?
C22 C23 N3 108.2(3) . . ?
C22 C23 H23 125.9 . . ?
C16 C160 C162 111.6(3) . . ?
C161 C160 C16 110.0(3) . . ?
C161 C160 C162 107.6(3) . . ?
C163 C160 C16 110.3(3) . . ?
C163 C160 C161 110.5(3) . . ?
C163 C160 C162 106.8(3) . . ?
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 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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 . . ?
C280 C282 H28D 109.5 . . ?
C280 C282 H28E 109.5 . . ?
C280 C282 H28F 109.5 . . ?
H28D C282 H28E 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C381 C380 C38 108.3(3) . . ?
C383 C380 C38 112.5(3) . . ?
C383 C380 C381 107.9(3) . . ?
C383 C380 C382 109.6(4) . . ?
C382 C380 C38 110.0(3) . . ?
C382 C380 C381 108.4(3) . . ?
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 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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 110.4(3) . . ?
C183 C180 C181 108.0(4) . . ?
C183 C180 C182 112.1(4) . . ?
C181 C180 C18 107.6(3) . . ?
C182 C180 C18 111.9(3) . . ?
C182 C180 C181 106.6(4) . . ?
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 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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 . . ?
C263 C260 C28 108.1(4) . . ?
C263 C260 C261 108.5(5) . . ?
C261 C260 C28 109.9(4) . . ?
C262 C260 C28 112.5(3) . . ?
C262 C260 C263 111.1(5) . . ?
C262 C260 C261 106.7(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 . . ?
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 . . ?
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 . . ?
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 . . ?
C260 C261 H26D 109.5 . . ?
C260 C261 H26E 109.5 . . ?
C260 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C260 C262 H26G 109.5 . . ?
C260 C262 H26H 109.5 . . ?
C260 C262 H26I 109.5 . . ?
H26G C262 H26H 109.5 . . ?
H26G C262 H26I 109.5 . . ?
H26H C262 H26I 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
C6S C5S H5SA 113.5 . . ?
C6S C5S H5SB 113.5 . . ?
C6S C5S C4S 90.8(15) . . ?
H5SA C5S H5SB 110.8 . . ?
C4S C5S H5SA 113.5 . . ?
C4S C5S H5SB 113.5 . . ?
H3SA C3S H3SB 107.0 . . ?
C4S C3S H3SA 107.6 . . ?
C4S C3S H3SB 107.6 . . ?
C2S C3S H3SA 107.6 . . ?
C2S C3S H3SB 107.6 . . ?
C2S C3S C4S 118.9(12) . . ?
C5S C4S H4SA 106.0 . . ?
C5S C4S H4SB 106.0 . . ?
C3S C4S C5S 125.3(14) . . ?
C3S C4S H4SA 106.0 . . ?
C3S C4S H4SB 106.0 . . ?
H4SA C4S H4SB 106.3 . . ?
C3S C2S H2SA 111.7 . . ?
C3S C2S H2SB 111.7 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S C3S 100.4(11) . . ?
C1S C2S H2SA 111.7 . . ?
C1S C2S H2SB 111.7 . . ?
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 . . ?

_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 1.551
_oxdiff_exptl_absorpt_empirical_full_min 0.585
# start Validation Reply Form
_vrf_PLAT413_p17042_tri2_sq      
;
PROBLEM: Short Inter XH3 .. XHn     H6SB     ..H4SB             1.73 Ang.  
RESPONSE: This alert was generated because there is a large amount of disorder in the structure. In
particular the disordered lattice solvent is very dynamic. Short
contacts between disordered fragments are to be expected. 
;
_vrf_PLAT910_p17042_tri2_sq      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: No. of reflections / No. of parameters = 24.3
Therefore this is not seen as a serious problem
;
_vrf_PLAT973_p17042_tri2_sq      
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce1       1.70 eA-3  
RESPONSE: Cerium is a heavy metal therefore residual density could be expected, 
therefore this is not seen as a serious problem. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p16052
_audit_block_doi                 10.5072/ccdc.csd.cc20q0qh
_database_code_depnum_ccdc_archive 'CCDC 1868206'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 N2 Na O'
_chemical_formula_sum            'C26 H35 N2 Na O'
_chemical_formula_weight         414.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 N2 O1 Na1'
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6969(7)
_cell_length_b                   12.2469(10)
_cell_length_c                   12.7912(9)
_cell_angle_alpha                73.287(7)
_cell_angle_beta                 79.755(6)
_cell_angle_gamma                69.269(7)
_cell_volume                     1215.95(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5710
_cell_measurement_theta_min      3.5440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.2435
_exptl_crystal_size_mid          0.2358
_exptl_crystal_size_min          0.1035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12583
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   22.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   89.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   39.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -57.0000  -90.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -18.00   93.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   19.0000   90.0000 111

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   61.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465  -99.0000  150.0000 86

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   93.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465 -153.0000   99.0000 79

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   22.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  -99.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega  -90.00  -38.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277    0.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega  -92.00  -14.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5277  153.0000  140.0000 78

#__ type_ start__ end____ width___ exp.time_
 10 omega    2.00   89.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega    2.00   89.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2465   57.0000  -30.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0321514000
_diffrn_orient_matrix_UB_12      -0.0455874000
_diffrn_orient_matrix_UB_13      -0.0293169000
_diffrn_orient_matrix_UB_21      0.0200082000
_diffrn_orient_matrix_UB_22      -0.0441628000
_diffrn_orient_matrix_UB_23      0.0497912000
_diffrn_orient_matrix_UB_31      -0.0789032000
_diffrn_orient_matrix_UB_32      -0.0070152000
_diffrn_orient_matrix_UB_33      0.0061526000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1843
_reflns_number_total             2543
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_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          0.1466
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          
;
none 
;
_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, All C(H,H,H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,
 H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C1(H1A,H1B,H1C), C0AA(H0AA,
 H0AB,H0AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4338(3) 0.6985(3) 0.8515(2) 0.0278(8) Uani 1 1 d . . . . .
N2 N 0.1830(4) 0.8054(3) 0.8184(2) 0.0320(9) Uani 1 1 d . . . . .
C5 C 0.6165(5) 0.5301(4) 0.7772(3) 0.0367(11) Uani 1 1 d . . . . .
C6 C -0.2391(4) 0.9868(4) 0.7241(3) 0.0292(10) Uani 1 1 d . . . . .
C7 C 0.0369(4) 0.7999(4) 0.6763(3) 0.0316(11) Uani 1 1 d . . . . .
H7 H 0.129035 0.736374 0.662749 0.038 Uiso 1 1 calc R . . . .
C8 C 0.8854(5) 0.5415(4) 0.8554(3) 0.0375(11) Uani 1 1 d . . . . .
H8 H 0.975767 0.545867 0.881492 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3371(5) 0.7714(4) 0.7703(3) 0.0297(10) Uani 1 1 d . . . . .
C10 C -0.2381(4) 0.9358(4) 0.6361(3) 0.0272(10) Uani 1 1 d . . . . .
C11 C 0.0391(4) 0.8536(4) 0.7566(3) 0.0285(10) Uani 1 1 d . . . . .
C12 C -0.0969(4) 0.8363(4) 0.6144(3) 0.0285(10) Uani 1 1 d . . . . .
C13 C -0.3905(4) 1.0889(4) 0.7535(3) 0.0363(11) Uani 1 1 d . . . . .
C14 C 0.5967(4) 0.6178(4) 0.8321(3) 0.0303(10) Uani 1 1 d . . . . .
C15 C -0.0871(4) 0.7761(4) 0.5236(3) 0.0332(11) Uani 1 1 d . . . . .
C16 C -0.3686(5) 1.1252(5) 0.8534(4) 0.0665(16) Uani 1 1 d . . . . .
H16A H -0.273307 1.151366 0.838748 0.100 Uiso 1 1 calc GR . . . .
H16B H -0.353905 1.057425 0.915671 0.100 Uiso 1 1 calc GR . . . .
H16C H -0.464634 1.189725 0.868352 0.100 Uiso 1 1 calc GR . . . .
C17 C 1.0795(5) 0.3665(5) 0.7839(4) 0.0622(15) Uani 1 1 d . . . . .
H17A H 1.157491 0.381706 0.817688 0.093 Uiso 1 1 calc GR . . . .
H17B H 1.111032 0.376195 0.706806 0.093 Uiso 1 1 calc GR . . . .
H17C H 1.077786 0.285742 0.816105 0.093 Uiso 1 1 calc GR . . . .
C18 C 0.4730(5) 0.5178(4) 0.7344(4) 0.0584(14) Uani 1 1 d . . . . .
H18A H 0.440154 0.581277 0.670081 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.381952 0.523094 0.789691 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.506093 0.441373 0.716521 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.9101(5) 0.4542(4) 0.8014(3) 0.0391(11) Uani 1 1 d . . . . .
C20 C 0.7739(5) 0.4494(4) 0.7623(3) 0.0418(12) Uani 1 1 d . . . . .
H20 H 0.788141 0.390828 0.725335 0.050 Uiso 1 1 calc R . . . .
C21 C -0.0977(5) 0.9433(4) 0.7817(3) 0.0321(11) Uani 1 1 d . . . . .
H21 H -0.097138 0.976468 0.838493 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7307(5) 0.6241(4) 0.8729(3) 0.0337(11) Uani 1 1 d . . . . .
C23 C -0.4174(5) 1.2018(4) 0.6584(4) 0.0490(13) Uani 1 1 d . . . . .
H23A H -0.426334 1.182153 0.592724 0.074 Uiso 1 1 calc GR . . . .
H23B H -0.325705 1.231262 0.647726 0.074 Uiso 1 1 calc GR . . . .
H23C H -0.517093 1.262756 0.675071 0.074 Uiso 1 1 calc GR . . . .
C24 C -0.0628(6) 0.8599(5) 0.4123(4) 0.0437(13) Uani 1 1 d . . . . .
C25 C 0.3421(4) 0.6703(4) 0.9593(3) 0.0379(11) Uani 1 1 d . . . . .
H25A H 0.385806 0.686050 1.016130 0.045 Uiso 1 1 calc R . . . .
H25B H 0.344076 0.587169 0.980010 0.045 Uiso 1 1 calc R . . . .
C26 C 0.0598(5) 0.6589(4) 0.5312(3) 0.0463(12) Uani 1 1 d . . . . .
H26A H 0.050656 0.604630 0.601288 0.070 Uiso 1 1 calc GR . . . .
H26B H 0.160887 0.676791 0.522636 0.070 Uiso 1 1 calc GR . . . .
H26C H 0.059508 0.622137 0.474291 0.070 Uiso 1 1 calc GR . . . .
C27 C 0.1693(5) 0.7569(4) 0.9372(3) 0.0470(13) Uani 1 1 d . . . . .
H27A H 0.088206 0.715031 0.958870 0.056 Uiso 1 1 calc R . . . .
H27B H 0.139249 0.820190 0.975568 0.056 Uiso 1 1 calc R . . . .
C29 C -0.5457(5) 1.0516(4) 0.7801(4) 0.0512(13) Uani 1 1 d . . . . .
H29A H -0.574168 1.041545 0.715097 0.077 Uiso 1 1 calc GR . . . .
H29B H -0.634980 1.112863 0.806728 0.077 Uiso 1 1 calc GR . . . .
H29C H -0.525642 0.977075 0.835169 0.077 Uiso 1 1 calc GR . . . .
C1 C 0.7109(5) 0.7170(4) 0.9331(3) 0.0472(13) Uani 1 1 d . . . . .
H1A H 0.802476 0.747398 0.911280 0.071 Uiso 1 1 calc GR . . . .
H1B H 0.707389 0.681375 1.010472 0.071 Uiso 1 1 calc GR . . . .
H1C H 0.610165 0.781872 0.916144 0.071 Uiso 1 1 calc GR . . . .
H24A H 0.041(6) 0.881(4) 0.405(3) 0.071 Uiso 1 1 d R . . . .
H24B H -0.056(5) 0.821(4) 0.349(4) 0.071 Uiso 1 1 d R . . . .
Na1 Na 0.42596(17) 0.90305(14) 0.59217(11) 0.0362(5) Uani 1 1 d . . . . .
C0AA C -0.2416(5) 0.7395(4) 0.5285(3) 0.0470(13) Uani 1 1 d . . . . .
H0AA H -0.274930 0.707540 0.603450 0.071 Uiso 1 1 calc GR . . . .
H0AB H -0.216097 0.679332 0.488100 0.071 Uiso 1 1 calc GR . . . .
H0AC H -0.329551 0.808803 0.497067 0.071 Uiso 1 1 calc GR . . . .
O1 O -0.3644(3) 0.9788(2) 0.57499(19) 0.0306(7) Uani 1 1 d . . . . .
H24C H -0.144(4) 0.935(4) 0.402(3) 0.028(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C9 1.352(5) . ?
N1 C14 1.439(5) . ?
N1 C25 1.479(4) . ?
N2 C9 1.344(4) . ?
N2 C11 1.449(5) . ?
N2 C27 1.463(5) . ?
C5 C14 1.391(5) . ?
C5 C18 1.517(5) . ?
C5 C20 1.395(6) . ?
C6 C10 1.434(5) . ?
C6 C13 1.539(5) . ?
C6 C21 1.404(5) . ?
C7 C11 1.376(5) . ?
C7 C12 1.392(5) . ?
C8 C19 1.370(6) . ?
C8 C22 1.394(5) . ?
C9 Na1 2.556(4) . ?
C10 C12 1.443(5) . ?
C10 O1 1.324(4) . ?
C11 C21 1.366(5) . ?
C12 C15 1.521(5) . ?
C13 C16 1.530(6) . ?
C13 C23 1.534(6) . ?
C13 C29 1.526(5) . ?
C14 C22 1.393(5) . ?
C15 C24 1.527(6) . ?
C15 C26 1.539(5) . ?
C15 C0AA 1.545(5) . ?
C17 C19 1.509(6) . ?
C19 C20 1.390(5) . ?
C22 C1 1.495(5) . ?
C25 C27 1.521(5) . ?
Na1 Na1 3.274(3) 2_676 ?
Na1 O1 2.275(3) 1_655 ?
Na1 O1 2.243(3) 2_576 ?

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
_geom_angle_publ_flag
C9 N1 C14 123.3(3) . . ?
C9 N1 C25 114.2(3) . . ?
C14 N1 C25 118.3(3) . . ?
C9 N2 C11 122.0(3) . . ?
C9 N2 C27 114.4(3) . . ?
C11 N2 C27 121.0(3) . . ?
C14 C5 C18 122.5(4) . . ?
C14 C5 C20 118.7(4) . . ?
C20 C5 C18 118.8(4) . . ?
C10 C6 C13 120.8(3) . . ?
C21 C6 C10 118.6(3) . . ?
C21 C6 C13 120.6(3) . . ?
C11 C7 C12 123.1(4) . . ?
C19 C8 C22 122.8(4) . . ?
N1 C9 Na1 126.4(2) . . ?
N2 C9 N1 106.0(3) . . ?
N2 C9 Na1 121.1(3) . . ?
C6 C10 C12 119.1(3) . . ?
O1 C10 C6 120.9(3) . . ?
O1 C10 C12 120.0(3) . . ?
C7 C11 N2 118.2(3) . . ?
C21 C11 N2 122.0(4) . . ?
C21 C11 C7 119.6(3) . . ?
C7 C12 C10 117.6(3) . . ?
C7 C12 C15 120.0(3) . . ?
C10 C12 C15 122.4(3) . . ?
C16 C13 C6 112.0(3) . . ?
C16 C13 C23 106.6(4) . . ?
C23 C13 C6 110.1(3) . . ?
C29 C13 C6 111.3(3) . . ?
C29 C13 C16 107.2(3) . . ?
C29 C13 C23 109.4(3) . . ?
C5 C14 N1 119.1(3) . . ?
C5 C14 C22 120.9(4) . . ?
C22 C14 N1 120.0(4) . . ?
C12 C15 C24 109.7(4) . . ?
C12 C15 C26 111.9(3) . . ?
C12 C15 C0AA 112.4(3) . . ?
C24 C15 C26 107.0(3) . . ?
C24 C15 C0AA 110.1(3) . . ?
C26 C15 C0AA 105.5(3) . . ?
C8 C19 C17 121.3(4) . . ?
C8 C19 C20 117.9(4) . . ?
C20 C19 C17 120.9(4) . . ?
C19 C20 C5 121.7(4) . . ?
C11 C21 C6 121.8(4) . . ?
C8 C22 C1 120.5(4) . . ?
C14 C22 C8 118.1(4) . . ?
C14 C22 C1 121.4(4) . . ?
N1 C25 C27 101.4(3) . . ?
N2 C27 C25 102.9(3) . . ?
C9 Na1 Na1 165.08(12) . 2_676 ?
O1 Na1 C9 123.67(12) 1_655 . ?
O1 Na1 C9 148.04(12) 2_576 . ?
O1 Na1 Na1 43.93(7) 2_576 2_676 ?
O1 Na1 Na1 43.17(7) 1_655 2_676 ?
O1 Na1 O1 87.10(10) 2_576 1_655 ?
C15 C0AA Na1 118.9(3) . 1_455 ?
C10 O1 Na1 137.9(2) . 2_576 ?
C10 O1 Na1 127.0(2) . 1_455 ?
Na1 O1 Na1 92.90(10) 2_576 1_455 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-2 -14 -14 0.0518 -2.0001 -14.0000 -13.9999 0.9844 -0.1188 0.1699
2 14 14 0.0518 2.0001 14.0000 13.9999 -0.9844 0.1188 -0.1699
11 3 -3 0.1115 10.9996 3.0003 -2.9991 0.3048 -0.0617 -0.9074
-11 -3 3 0.1115 -10.9996 -3.0003 2.9991 -0.3048 0.0617 0.9074
-1 14 -5 0.0870 -1.0002 14.0001 -4.9996 -0.5238 -0.8872 -0.0501
1 -14 5 0.0870 1.0002 -14.0001 4.9996 0.5238 0.8872 0.0501

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_p16052              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: It almost certainly is caused by cutting the data set 
because high angle data were too weak.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p18052_mono
_audit_block_doi                 10.5072/ccdc.csd.cc209fc4
_database_code_depnum_ccdc_archive 'CCDC 1856105'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H105 Ce N8 O3 S2'
_chemical_formula_sum            'C70 H105 Ce N8 O3 S2'
_chemical_formula_weight         1310.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ce1 C100 H100 N6 O6 S3'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.4910(3)
_cell_length_b                   25.6698(4)
_cell_length_c                   18.9736(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.574(2)
_cell_angle_gamma                90
_cell_volume                     7895.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4170
_cell_measurement_theta_min      3.2230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.957
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-23 4 9 0.1334
23 -4 -9 0.1334
1 -35 5 0.1168
-1 35 -5 0.1168
-3 -21 -20 0.0852
4 21 20 0.0607
-4 19 23 0.0638
22 12 -1 0.1357
-13 30 1 0.1290
21 14 -11 0.1508

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.148
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
-23.0001 3.9998 8.9999 0.0183 -0.1991 -0.9875
23.0001 -3.9998 -8.9999 -0.0183 0.1991 0.9875
1.0001 -35.0004 5.0002 -0.1837 0.9678 -0.0796
-1.0001 35.0004 -5.0002 0.1837 -0.9678 0.0796
-2.9999 -21.0003 -20.0001 -0.9567 0.2313 -0.0039
3.9999 21.0003 20.0001 0.9713 -0.2217 0.0440
-4.0001 19.0002 23.0001 0.9372 -0.2066 -0.3061
22.0000 12.0004 -0.9999 0.4129 -0.1077 0.9179
-13.0001 30.0002 0.9998 0.1632 -0.8737 -0.4623
21.0000 14.0004 -11.0000 0.0743 -0.3051 0.9642

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144651
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_temperature      293(2)
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  50.00   1.00   25.00    --  -18.68  57.00 -90.00   87
  2  ω    -93.00 -34.00   1.00   25.00    --  -18.68-179.00-180.00   59
  3  ω    -47.00  51.00   1.00   25.00    --  -18.68  77.00   0.00   98
  4  ω    -25.00  22.00   1.00   25.00    --  -18.68 -99.00-120.00   47
  5  ω      2.00  89.00   1.00   25.00    --   20.25  57.00  90.00   87
  6  ω     -2.00  91.00   1.00   25.00    --   20.25  37.00-120.00   93
  7  ω    -48.00  39.00   1.00   25.00    --   20.25 -57.00 -60.00   87
  8  ω      2.00  89.00   1.00   25.00    --   20.25  57.00 150.00   87
  9  ω    -25.00  22.00   1.00   25.00    --  -18.68 -99.00 -30.00   47
 10  ω    -48.00  39.00   1.00   25.00    --   20.25 -57.00  60.00   87
 11  ω    -25.00  61.00   1.00   25.00    --   20.25 -99.00-150.00   86
 12  ω      2.00  89.00   1.00   25.00    --   20.25  57.00 -30.00   87
 13  ω    -25.00   8.00   1.00   25.00    --   20.25 -99.00 -30.00   33
 14  ω    -50.00  43.00   1.00   25.00    --   20.25 -37.00 120.00   93
;
_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      0.0145571000
_diffrn_orient_matrix_UB_12      0.0105960000
_diffrn_orient_matrix_UB_13      0.0345264000
_diffrn_orient_matrix_UB_21      0.0095919000
_diffrn_orient_matrix_UB_22      -0.0254223000
_diffrn_orient_matrix_UB_23      0.0136889000
_diffrn_orient_matrix_UB_31      0.0401227000
_diffrn_orient_matrix_UB_32      0.0022511000
_diffrn_orient_matrix_UB_33      -0.0081891000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9734
_reflns_number_total             13441
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.871
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         13441
_refine_ls_number_restraints     625
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          
;
C(180)/C(181)/C(182)/C(183) were positionally disordered over two positions 
and were split into two parts and fixed to 0.5:0.5 occupancy. 
In addition, the thermal parameters were set to be similar by use of the SIMU command, 
and the bond angles were restrained through the use of the SADI command. 
Two solvent accessible voids of 80 electrons were excluded from 
the lattice using the olex solvent mask feature, 
which was believed to be highly disordered heptane. 
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C181(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C182(0.5) H18G(0.5)
 H18H(0.5) H18I(0.5) C187(0.5) H18J(0.5) H18K(0.5) H18L(0.5) C185(0.5)
 H18P(0.5) H18Q(0.5) H18R(0.5)
 Fixed Uiso: H37(0.044) H27(0.046) H29(0.045) H32(0.046) H60(0.051) H22(0.052)
 H33(0.051) H26A(0.068) H26B(0.068) H26C(0.068) H23(0.052) H70(0.054)
 H13(0.066) H62A(0.084) H62B(0.084) H62C(0.084) H36A(0.08) H36B(0.08)
 H36C(0.08) H01A(0.045) H71A(0.076) H71B(0.076) H71C(0.076) H61A(0.091)
 H61B(0.091) H61C(0.091) H26D(0.084) H26E(0.084) H26F(0.084) H51A(0.107)
 H51B(0.107) H51C(0.107) H50(0.072) H19(0.068) H12(0.06) H26G(0.099)
 H26H(0.099) H26I(0.099) H38A(0.089) H38B(0.089) H38C(0.089) H38D(0.08)
 H38E(0.08) H38F(0.08) H17(0.072) H36D(0.094) H36E(0.094) H36F(0.094)
 H36G(0.09) H36H(0.09) H36I(0.09) H16A(0.113) H16B(0.113) H16C(0.113)
 H38G(0.094) H38H(0.094) H38I(0.094) H28A(0.133) H28B(0.133) H28C(0.133)
 H72A(0.106) H72B(0.106) H72C(0.106) H16D(0.126) H16E(0.126) H16F(0.126)
 H16G(0.145) H16H(0.145) H16I(0.145) H10A(0.122) H10B(0.122) H10C(0.122)
 H10D(0.129) H10E(0.129) H10F(0.129) H28D(0.126) H28E(0.126) H28F(0.126)
 H10G(0.121) H10H(0.121) H10I(0.121) H28G(0.147) H28H(0.147) H28I(0.147)
 H20A(0.149) H20B(0.149) H20C(0.149) H52A(0.125) H52B(0.125) H52C(0.125)
 H20D(0.147) H20E(0.147) H20F(0.147) H20G(0.164) H20H(0.164) H20I(0.164)
 H18A(0.098) H18B(0.098) H18C(0.098) H18D(0.209) H18E(0.209) H18F(0.209)
 H18G(0.186) H18H(0.186) H18I(0.186) H18J(0.13) H18K(0.13) H18L(0.13)
 H18M(0.175) H18N(0.175) H18O(0.175) H18P(0.157) H18Q(0.157) H18R(0.157)
 Fixed X: H37(1.004091) H27(0.899967) H29(1.025758) H32(0.754655)
 H60(0.816061) H22(1.005019) H33(0.651746) H26A(0.744904) H26B(0.701925)
 H26C(0.797839) H23(0.986357) H70(0.607776) H13(0.615602) H62A(0.913952)
 H62B(0.899614) H62C(0.978499) H36A(0.953465) H36B(0.903983) H36C(0.856842)
 H01A(0.888888) H71A(0.531936) H71B(0.494755) H71C(0.503177) H61A(0.938876)
 H61B(0.855261) H61C(0.855492) H26D(0.689741) H26E(0.636515) H26F(0.681331)
 H51A(0.660577) H51B(0.716195) H51C(0.728914) H50(0.65587) H19(0.357731)
 H12(0.528248) H26G(0.81107) H26H(0.71544) H26I(0.774918) H38A(1.121017)
 H38B(1.145724) H38C(1.081978) H38D(0.984768) H38E(1.041656) H38F(0.951454)
 H17(0.303752) H36D(0.776565) H36E(0.831803) H36F(0.822113) H36G(0.977559)
 H36H(0.976945) H36I(1.025877) H16A(0.549764) H16B(0.509525) H16C(0.470355)
 H38G(1.022098) H38H(1.107819) H38I(1.087927) H28A(1.132087) H28B(1.149016)
 H28C(1.081141) H72A(0.706243) H72B(0.619025) H72C(0.661377) H16D(0.453786)
 H16E(0.502969) H16F(0.538474) H16G(0.335162) H16H(0.383804) H16I(0.334889)
 H10A(0.428016) H10B(0.395905) H10C(0.485242) H10D(0.453441) H10E(0.365141)
 H10F(0.375157) H28D(0.972477) H28E(1.046828) H28F(0.968654) H10G(0.285372)
 H10H(0.276065) H10I(0.30645) H28G(1.044863) H28H(1.127943) H28I(1.107978)
 H20A(0.909602) H20B(0.847873) H20C(0.906594) H52A(0.519127) H52B(0.58381)
 H52C(0.533247) H20D(0.71054) H20E(0.724574) H20F(0.782474) H20G(0.801033)
 H20H(0.735177) H20I(0.722733) H18A(0.180208) H18B(0.112825) H18C(0.179825)
 H18D(0.220083) H18E(0.152627) H18F(0.244532) H18G(0.248745) H18H(0.154967)
 H18I(0.216548) H18J(0.194935) H18K(0.149191) H18L(0.242509) H18M(0.1829)
 H18N(0.113484) H18O(0.179693) H18P(0.257436) H18Q(0.162918) H18R(0.226308)
 Fixed Y: H37(0.797474) H27(0.52789) H29(0.53402) H32(0.754071) H60(0.556811)
 H22(0.645784) H33(0.691215) H26A(0.653638) H26B(0.645172) H26C(0.652381)
 H23(0.64386) H70(0.594708) H13(0.811814) H62A(0.490472) H62B(0.505614)
 H62C(0.525356) H36A(0.701605) H36B(0.725411) H36C(0.699124) H01A(0.748723)
 H71A(0.63408) H71B(0.591066) H71C(0.648505) H61A(0.616165) H61B(0.598628)
 H61C(0.639876) H26D(0.518396) H26E(0.565172) H26F(0.569059) H51A(0.879357)
 H51B(0.883236) H51C(0.837386) H50(0.807686) H19(0.7228) H12(0.740248)
 H26G(0.571263) H26H(0.562193) H26I(0.518596) H38A(0.793606) H38B(0.828558)
 H38C(0.849098) H38D(0.86794) H38E(0.846376) H38F(0.825242) H17(0.577554)
 H36D(0.782649) H36E(0.809231) H36F(0.83505) H36G(0.835942) H36H(0.807664)
 H36I(0.783547) H16A(0.53005) H16B(0.476685) H16C(0.510648) H38G(0.735175)
 H38H(0.763366) H38I(0.724721) H28A(0.503486) H28B(0.453923) H28C(0.452441)
 H72A(0.560177) H72B(0.539562) H72C(0.584145) H16D(0.561492) H16E(0.510341)
 H16F(0.564497) H16G(0.504288) H16H(0.471887) H16I(0.521807) H10A(0.79263)
 H10B(0.746977) H10C(0.744847) H10D(0.657549) H10E(0.659802) H10F(0.652758)
 H28D(0.424958) H28E(0.421405) H28F(0.454232) H10G(0.725874) H10H(0.737932)
 H10I(0.781521) H28G(0.532954) H28H(0.503464) H28I(0.554931) H20A(0.402235)
 H20B(0.356924) H20C(0.378228) H52A(0.837486) H52B(0.881746) H52C(0.880966)
 H20D(0.462345) H20E(0.404922) H20F(0.449579) H20G(0.402109) H20H(0.376115)
 H20I(0.433555) H18A(0.666355) H18B(0.65149) H18C(0.610586) H18D(0.59997)
 H18E(0.640906) H18F(0.649314) H18G(0.732902) H18H(0.725586) H18I(0.743212)
 H18J(0.572811) H18K(0.602716) H18L(0.587958) H18M(0.699677) H18N(0.663111)
 H18O(0.641043) H18P(0.68202) H18Q(0.687306) H18R(0.723832)
 Fixed Z: H37(0.401749) H27(0.089857) H29(0.289131) H32(0.574206)
 H60(0.510639) H22(0.365433) H33(0.597943) H26A(0.132568) H26B(0.052589)
 H26C(0.071886) H23(0.48978) H70(0.451473) H13(0.438595) H62A(0.519267)
 H62B(0.596081) H62C(0.569032) H36A(0.265127) H36B(0.193973) H36C(0.24922)
 H01A(0.555367) H71A(0.562011) H71B(0.506776) H71C(0.48099) H61A(0.597205)
 H61B(0.617928) H61C(0.557035) H26D(0.123885) H26E(0.087941) H26F(0.168116)
 H51A(0.373901) H51B(0.315385) H51C(0.370898) H50(0.259197) H19(0.36787)
 H12(0.464198) H26G(0.006072) H26H(-0.008638) H26I(0.02851) H38A(0.483394)
 H38B(0.551716) H38C(0.485979) H38D(0.561123) H38E(0.630306) H38F(0.607573)
 H17(0.307761) H36D(0.243317) H36E(0.19463) H36F(0.267502) H36G(0.294852)
 H36H(0.221523) H36I(0.292685) H16A(0.358155) H16B(0.33095) H16C(0.384664)
 H38G(0.615218) H38H(0.631718) H38I(0.566867) H28A(0.250572) H28B(0.207216)
 H28C(0.255209) H72A(0.54175) H72B(0.550107) H72C(0.600213) H16D(0.178636)
 H16E(0.202964) H16F(0.231825) H16G(0.292698) H16H(0.244082) H16I(0.213504)
 H10A(0.079697) H10B(0.027046) H10C(0.072795) H10D(0.124676) H10E(0.07704)
 H10F(0.160263) H28D(0.149923) H28E(0.109169) H28F(0.076874) H10G(0.165217)
 H10H(0.083126) H10I(0.139693) H28G(0.067998) H28H(0.09526) H28I(0.133152)
 H20A(0.297598) H20B(0.304699) H20C(0.373047) H52A(0.218523) H52B(0.215171)
 H52C(0.277528) H20D(0.274422) H20E(0.251213) H20F(0.233444) H20G(0.438231)
 H20H(0.378493) H20I(0.402479) H18A(0.23864) H18B(0.28364) H18C(0.27225)
 H18D(0.407139) H18E(0.417301) H18F(0.455012) H18G(0.404838) H18H(0.372304)
 H18I(0.323052) H18J(0.347127) H18K(0.400347) H18L(0.423668) H18M(0.270923)
 H18N(0.289208) H18O(0.247468) H18P(0.454494) H18Q(0.423482) H18R(0.395498)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.69359(2) 0.64452(2) 0.31214(2) 0.02997(10) Uani 1 1 d . U . . .
S20 S 0.71901(7) 0.53674(4) 0.37268(7) 0.0457(3) Uani 1 1 d . U . . .
S10 S 0.59970(7) 0.70843(5) 0.18807(6) 0.0421(3) Uani 1 1 d . U . . .
O21 O 0.78639(16) 0.61200(11) 0.24812(15) 0.0365(7) Uani 1 1 d . U . . .
O31 O 0.76415(16) 0.72057(11) 0.33499(15) 0.0358(7) Uani 1 1 d . U . . .
O11 O 0.56050(16) 0.62682(11) 0.32095(16) 0.0365(7) Uani 1 1 d . U . . .
N3 N 0.92183(19) 0.58462(13) 0.34803(17) 0.0326(8) Uani 1 1 d . U . . .
N5 N 0.75723(19) 0.71111(13) 0.48235(17) 0.0315(8) Uani 1 1 d . U . . .
N6 N 0.6664(2) 0.65648(13) 0.50221(19) 0.0358(9) Uani 1 1 d . U . . .
N1 N 0.5103(2) 0.72449(14) 0.35559(19) 0.0385(9) Uani 1 1 d . U . . .
N4 N 0.9045(2) 0.58337(14) 0.45878(18) 0.0352(8) Uani 1 1 d . U . . .
N2 N 0.5879(2) 0.78822(14) 0.3332(2) 0.0439(9) Uani 1 1 d . U . . .
N10 N 0.4416(2) 0.74212(14) 0.20302(19) 0.0403(9) Uani 1 1 d . U . . .
N20 N 0.8555(2) 0.47536(14) 0.3634(2) 0.0436(9) Uani 1 1 d . U . . .
C21 C 0.8815(2) 0.56101(16) 0.3945(2) 0.0320(9) Uani 1 1 d . U . . .
C26 C 0.8386(3) 0.56709(15) 0.1539(2) 0.0335(10) Uani 1 1 d . U . . .
C35 C 0.8265(3) 0.73907(15) 0.3826(2) 0.0328(10) Uani 1 1 d . U . . .
C24 C 0.9160(2) 0.57031(16) 0.2735(2) 0.0318(9) Uani 1 1 d . U . . .
C31 C 0.7142(2) 0.66763(16) 0.4540(2) 0.0325(10) Uani 1 1 d . U . . .
C34 C 0.8262(2) 0.73505(15) 0.4564(2) 0.0309(9) Uani 1 1 d . U . . .
C10 C 0.5178(3) 0.73393(16) 0.2257(2) 0.0361(10) Uani 1 1 d . U . . .
C37 C 0.9591(3) 0.78127(16) 0.4156(2) 0.0366(10) Uani 1 1 d . U . . .
H37 H 1.004091 0.797474 0.401749 0.044 Uiso 1 1 calc R . . . .
C11 C 0.5409(2) 0.74879(16) 0.3036(2) 0.0364(10) Uani 1 1 d . U . . .
C36 C 0.8951(2) 0.76405(16) 0.3615(2) 0.0336(10) Uani 1 1 d . U . . .
C27 C 0.9040(3) 0.53881(16) 0.1371(2) 0.0384(11) Uani 1 1 d . U . . .
H27 H 0.899967 0.527890 0.089857 0.046 Uiso 1 1 calc R . . . .
C15 C 0.4812(3) 0.63330(17) 0.3238(2) 0.0348(10) Uani 1 1 d . U . . .
C29 C 0.9797(3) 0.54196(16) 0.2546(2) 0.0376(10) Uani 1 1 d . U . . .
H29 H 1.025758 0.534020 0.289131 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8446(2) 0.58476(15) 0.2255(2) 0.0321(10) Uani 1 1 d . U . . .
C14 C 0.4533(3) 0.68133(18) 0.3435(2) 0.0374(10) Uani 1 1 d . U . . .
C32 C 0.7345(3) 0.72574(17) 0.5458(2) 0.0381(10) Uani 1 1 d . U . . .
H32 H 0.754655 0.754071 0.574206 0.046 Uiso 1 1 calc R . . . .
C20 C 0.8204(3) 0.51767(17) 0.3745(2) 0.0375(10) Uani 1 1 d . U . . .
C28 C 0.9756(3) 0.52534(17) 0.1852(2) 0.0404(11) Uani 1 1 d . U . . .
C38 C 0.9599(2) 0.77586(16) 0.4881(2) 0.0355(10) Uani 1 1 d . U . . .
C60 C 0.8745(3) 0.56591(19) 0.5245(2) 0.0421(11) Uani 1 1 d . U . . .
H60 H 0.816061 0.556811 0.510639 0.051 Uiso 1 1 calc R . . . .
C22 C 0.9709(3) 0.62318(19) 0.3848(3) 0.0435(11) Uani 1 1 d . U . . .
H22 H 1.005019 0.645784 0.365433 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6781(3) 0.69149(18) 0.5586(2) 0.0421(11) Uani 1 1 d . U . . .
H33 H 0.651746 0.691215 0.597943 0.051 Uiso 1 1 calc R . . . .
C260 C 0.7612(3) 0.57855(18) 0.0974(2) 0.0423(11) Uani 1 1 d . U . . .
C263 C 0.7505(3) 0.63807(17) 0.0877(3) 0.0452(12) Uani 1 1 d . U . . .
H26A H 0.744904 0.653638 0.132568 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.701925 0.645172 0.052589 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.797839 0.652381 0.071886 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.9606(3) 0.62228(19) 0.4530(3) 0.0436(11) Uani 1 1 d . U . . .
H23 H 0.986357 0.643860 0.489780 0.052 Uiso 1 1 calc R . . . .
C70 C 0.6136(3) 0.60983(17) 0.4996(3) 0.0447(12) Uani 1 1 d . U . . .
H70 H 0.607776 0.594708 0.451473 0.054 Uiso 1 1 calc R . . . .
C360 C 0.9004(3) 0.77206(17) 0.2816(2) 0.0403(11) Uani 1 1 d . U . . .
C16 C 0.4212(3) 0.59318(19) 0.3071(3) 0.0477(12) Uani 1 1 d . U . . .
C13 C 0.5875(3) 0.78847(19) 0.4053(3) 0.0550(13) Uani 1 1 d . U . . .
H13 H 0.615602 0.811814 0.438595 0.066 Uiso 1 1 calc R . . . .
C62 C 0.9209(3) 0.5174(2) 0.5550(3) 0.0560(14) Uani 1 1 d . U . . .
H62A H 0.913952 0.490472 0.519267 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.899614 0.505614 0.596081 0.084 Uiso 1 1 calc GR . . . .
H62C H 0.978499 0.525356 0.569032 0.084 Uiso 1 1 calc GR . . . .
C362 C 0.9040(3) 0.71968(19) 0.2440(3) 0.0535(13) Uani 1 1 d . U . . .
H36A H 0.953465 0.701605 0.265127 0.080 Uiso 1 1 calc GR . . . .
H36B H 0.903983 0.725411 0.193973 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.856842 0.699124 0.249220 0.080 Uiso 1 1 calc GR . . . .
C01A C 0.8912(3) 0.75260(16) 0.5070(2) 0.0376(10) Uani 1 1 d . U . . .
H01A H 0.888888 0.748723 0.555367 0.045 Uiso 1 1 calc R . . . .
C71 C 0.5280(3) 0.6220(2) 0.5136(3) 0.0505(12) Uani 1 1 d . U . . .
H71A H 0.531936 0.634080 0.562011 0.076 Uiso 1 1 calc GR . . . .
H71B H 0.494755 0.591066 0.506776 0.076 Uiso 1 1 calc GR . . . .
H71C H 0.503177 0.648505 0.480990 0.076 Uiso 1 1 calc GR . . . .
C380 C 1.0304(3) 0.79512(19) 0.5458(2) 0.0454(12) Uani 1 1 d . U . . .
C61 C 0.8817(3) 0.6091(2) 0.5791(2) 0.0605(15) Uani 1 1 d . U . . .
H61A H 0.938876 0.616165 0.597205 0.091 Uiso 1 1 calc GR . . . .
H61B H 0.855261 0.598628 0.617928 0.091 Uiso 1 1 calc GR . . . .
H61C H 0.855492 0.639876 0.557035 0.091 Uiso 1 1 calc GR . . . .
C261 C 0.6851(3) 0.5557(2) 0.1216(3) 0.0559(14) Uani 1 1 d . U . . .
H26D H 0.689741 0.518396 0.123885 0.084 Uiso 1 1 calc GR . . . .
H26E H 0.636515 0.565172 0.087941 0.084 Uiso 1 1 calc GR . . . .
H26F H 0.681331 0.569059 0.168116 0.084 Uiso 1 1 calc GR . . . .
C280 C 1.0432(3) 0.4920(2) 0.1610(3) 0.0533(13) Uani 1 1 d . U . . .
C51 C 0.6889(4) 0.8598(2) 0.3427(4) 0.0714(17) Uani 1 1 d . U . . .
H51A H 0.660577 0.879357 0.373901 0.107 Uiso 1 1 calc GR . . . .
H51B H 0.716195 0.883236 0.315385 0.107 Uiso 1 1 calc GR . . . .
H51C H 0.728914 0.837386 0.370898 0.107 Uiso 1 1 calc GR . . . .
C50 C 0.6263(3) 0.82659(19) 0.2916(3) 0.0598(14) Uani 1 1 d . U . . .
H50 H 0.655870 0.807686 0.259197 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3730(3) 0.6903(2) 0.3531(3) 0.0570(14) Uani 1 1 d . U . . .
H19 H 0.357731 0.722800 0.367870 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5396(3) 0.74918(19) 0.4195(3) 0.0499(12) Uani 1 1 d . U . . .
H12 H 0.528248 0.740248 0.464198 0.060 Uiso 1 1 calc R . . . .
C160 C 0.4442(3) 0.5397(2) 0.2810(3) 0.0602(15) Uani 1 1 d . U . . .
C100 C 0.3965(3) 0.72810(19) 0.1318(2) 0.0461(12) Uani 1 1 d . U . . .
C262 C 0.7661(3) 0.5555(2) 0.0240(3) 0.0663(16) Uani 1 1 d . U . . .
H26G H 0.811070 0.571263 0.006072 0.099 Uiso 1 1 calc GR . . . .
H26H H 0.715440 0.562193 -0.008638 0.099 Uiso 1 1 calc GR . . . .
H26I H 0.774918 0.518596 0.028510 0.099 Uiso 1 1 calc GR . . . .
C383 C 1.1015(3) 0.8188(2) 0.5137(3) 0.0593(14) Uani 1 1 d . U . . .
H38A H 1.121017 0.793606 0.483394 0.089 Uiso 1 1 calc GR . . . .
H38B H 1.145724 0.828558 0.551716 0.089 Uiso 1 1 calc GR . . . .
H38C H 1.081978 0.849098 0.485979 0.089 Uiso 1 1 calc GR . . . .
C381 C 0.9992(3) 0.8376(2) 0.5903(3) 0.0535(13) Uani 1 1 d . U . . .
H38D H 0.984768 0.867940 0.561123 0.080 Uiso 1 1 calc GR . . . .
H38E H 1.041656 0.846376 0.630306 0.080 Uiso 1 1 calc GR . . . .
H38F H 0.951454 0.825242 0.607573 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.3425(3) 0.6041(2) 0.3175(3) 0.0599(15) Uani 1 1 d . U . . .
H17 H 0.303752 0.577554 0.307761 0.072 Uiso 1 1 calc R . . . .
C361 C 0.8258(3) 0.8026(2) 0.2432(3) 0.0623(15) Uani 1 1 d . U . . .
H36D H 0.776565 0.782649 0.243317 0.094 Uiso 1 1 calc GR . . . .
H36E H 0.831803 0.809231 0.194630 0.094 Uiso 1 1 calc GR . . . .
H36F H 0.822113 0.835050 0.267502 0.094 Uiso 1 1 calc GR . . . .
C200 C 0.8083(3) 0.42773(19) 0.3382(3) 0.0603(14) Uani 1 1 d . U . . .
C363 C 0.9774(3) 0.8027(2) 0.2717(3) 0.0600(14) Uani 1 1 d . U . . .
H36G H 0.977559 0.835942 0.294852 0.090 Uiso 1 1 calc GR . . . .
H36H H 0.976945 0.807664 0.221523 0.090 Uiso 1 1 calc GR . . . .
H36I H 1.025877 0.783547 0.292685 0.090 Uiso 1 1 calc GR . . . .
C162 C 0.4986(3) 0.5116(2) 0.3447(3) 0.0752(18) Uani 1 1 d . U . . .
H16A H 0.549764 0.530050 0.358155 0.113 Uiso 1 1 calc GR . . . .
H16B H 0.509525 0.476685 0.330950 0.113 Uiso 1 1 calc GR . . . .
H16C H 0.470355 0.510648 0.384664 0.113 Uiso 1 1 calc GR . . . .
C382 C 1.0653(3) 0.7505(2) 0.5944(3) 0.0628(15) Uani 1 1 d . U . . .
H38G H 1.022098 0.735175 0.615218 0.094 Uiso 1 1 calc GR . . . .
H38H H 1.107819 0.763366 0.631718 0.094 Uiso 1 1 calc GR . . . .
H38I H 1.087927 0.724721 0.566867 0.094 Uiso 1 1 calc GR . . . .
C282 C 1.1073(4) 0.4738(3) 0.2243(3) 0.088(2) Uani 1 1 d . U . . .
H28A H 1.132087 0.503486 0.250572 0.133 Uiso 1 1 calc GR . . . .
H28B H 1.149016 0.453923 0.207216 0.133 Uiso 1 1 calc GR . . . .
H28C H 1.081141 0.452441 0.255209 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.3160(3) 0.6504(3) 0.3406(3) 0.0614(16) Uani 1 1 d D U . . .
C72 C 0.6537(3) 0.5698(2) 0.5527(3) 0.0710(18) Uani 1 1 d . U . . .
H72A H 0.706243 0.560177 0.541750 0.106 Uiso 1 1 calc GR . . . .
H72B H 0.619025 0.539562 0.550107 0.106 Uiso 1 1 calc GR . . . .
H72C H 0.661377 0.584145 0.600213 0.106 Uiso 1 1 calc GR . . . .
C161 C 0.4890(4) 0.5444(2) 0.2177(3) 0.084(2) Uani 1 1 d . U . . .
H16D H 0.453786 0.561492 0.178636 0.126 Uiso 1 1 calc GR . . . .
H16E H 0.502969 0.510341 0.202964 0.126 Uiso 1 1 calc GR . . . .
H16F H 0.538474 0.564497 0.231825 0.126 Uiso 1 1 calc GR . . . .
C163 C 0.3673(4) 0.5063(2) 0.2554(4) 0.097(2) Uani 1 1 d . U . . .
H16G H 0.335162 0.504288 0.292698 0.145 Uiso 1 1 calc GR . . . .
H16H H 0.383804 0.471887 0.244082 0.145 Uiso 1 1 calc GR . . . .
H16I H 0.334889 0.521807 0.213504 0.145 Uiso 1 1 calc GR . . . .
C101 C 0.4294(3) 0.7557(3) 0.0724(3) 0.081(2) Uani 1 1 d . U . . .
H10A H 0.428016 0.792630 0.079697 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.395905 0.746977 0.027046 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.485242 0.744847 0.072795 0.122 Uiso 1 1 calc GR . . . .
C103 C 0.3977(4) 0.6691(2) 0.1226(4) 0.086(2) Uani 1 1 d . U . . .
H10D H 0.453441 0.657549 0.124676 0.129 Uiso 1 1 calc GR . . . .
H10E H 0.365141 0.659802 0.077040 0.129 Uiso 1 1 calc GR . . . .
H10F H 0.375157 0.652758 0.160263 0.129 Uiso 1 1 calc GR . . . .
C281 C 1.0041(4) 0.4436(2) 0.1204(3) 0.084(2) Uani 1 1 d . U . . .
H28D H 0.972477 0.424958 0.149923 0.126 Uiso 1 1 calc GR . . . .
H28E H 1.046828 0.421405 0.109169 0.126 Uiso 1 1 calc GR . . . .
H28F H 0.968654 0.454232 0.076874 0.126 Uiso 1 1 calc GR . . . .
C102 C 0.3080(3) 0.7449(3) 0.1298(3) 0.0809(19) Uani 1 1 d . U . . .
H10G H 0.285372 0.725874 0.165217 0.121 Uiso 1 1 calc GR . . . .
H10H H 0.276065 0.737932 0.083126 0.121 Uiso 1 1 calc GR . . . .
H10I H 0.306450 0.781521 0.139693 0.121 Uiso 1 1 calc GR . . . .
C283 C 1.0849(4) 0.5238(3) 0.1096(4) 0.098(2) Uani 1 1 d . U . . .
H28G H 1.044863 0.532954 0.067998 0.147 Uiso 1 1 calc GR . . . .
H28H H 1.127943 0.503464 0.095260 0.147 Uiso 1 1 calc GR . . . .
H28I H 1.107978 0.554931 0.133152 0.147 Uiso 1 1 calc GR . . . .
C201 C 0.8743(4) 0.3875(2) 0.3274(4) 0.099(2) Uani 1 1 d . U . . .
H20A H 0.909602 0.402235 0.297598 0.149 Uiso 1 1 calc GR . . . .
H20B H 0.847873 0.356924 0.304699 0.149 Uiso 1 1 calc GR . . . .
H20C H 0.906594 0.378228 0.373047 0.149 Uiso 1 1 calc GR . . . .
C52 C 0.5594(4) 0.8598(2) 0.2465(4) 0.083(2) Uani 1 1 d . U . . .
H52A H 0.519127 0.837486 0.218523 0.125 Uiso 1 1 calc GR . . . .
H52B H 0.583810 0.881746 0.215171 0.125 Uiso 1 1 calc GR . . . .
H52C H 0.533247 0.880966 0.277528 0.125 Uiso 1 1 calc GR . . . .
C202 C 0.7513(4) 0.4370(2) 0.2680(4) 0.098(2) Uani 1 1 d . U . . .
H20D H 0.710540 0.462345 0.274422 0.147 Uiso 1 1 calc GR . . . .
H20E H 0.724574 0.404922 0.251213 0.147 Uiso 1 1 calc GR . . . .
H20F H 0.782474 0.449579 0.233444 0.147 Uiso 1 1 calc GR . . . .
C203 C 0.7627(5) 0.4081(2) 0.3944(4) 0.109(3) Uani 1 1 d . U . . .
H20G H 0.801033 0.402109 0.438231 0.164 Uiso 1 1 calc GR . . . .
H20H H 0.735177 0.376115 0.378493 0.164 Uiso 1 1 calc GR . . . .
H20I H 0.722733 0.433555 0.402479 0.164 Uiso 1 1 calc GR . . . .
C180 C 0.2258(8) 0.6662(12) 0.3473(13) 0.087(6) Uani 0.50(6) 1 d D U P A 1
C183 C 0.1694(11) 0.6469(12) 0.2791(9) 0.065(6) Uani 0.50(6) 1 d D U P A 1
H18A H 0.180208 0.666355 0.238640 0.098 Uiso 0.50(6) 1 calc GR . P A 1
H18B H 0.112825 0.651490 0.283640 0.098 Uiso 0.50(6) 1 calc GR . P A 1
H18C H 0.179825 0.610586 0.272250 0.098 Uiso 0.50(6) 1 calc GR . P A 1
C181 C 0.2092(11) 0.6363(11) 0.4128(10) 0.139(8) Uani 0.5 1 d D U P A 1
H18D H 0.220083 0.599970 0.407139 0.209 Uiso 0.5 1 calc GR . P A 1
H18E H 0.152627 0.640906 0.417301 0.209 Uiso 0.5 1 calc GR . P A 1
H18F H 0.244532 0.649314 0.455012 0.209 Uiso 0.5 1 calc GR . P A 1
C182 C 0.2101(9) 0.7220(8) 0.3633(11) 0.124(6) Uani 0.5 1 d D U P A 1
H18G H 0.248745 0.732902 0.404838 0.186 Uiso 0.5 1 calc GR . P A 1
H18H H 0.154967 0.725586 0.372304 0.186 Uiso 0.5 1 calc GR . P A 1
H18I H 0.216548 0.743212 0.323052 0.186 Uiso 0.5 1 calc GR . P A 1
C184 C 0.2253(7) 0.6504(11) 0.3550(8) 0.065(5) Uani 0.50(6) 1 d D U P A 2
C187 C 0.2007(10) 0.5987(6) 0.3842(9) 0.087(5) Uani 0.5 1 d D U P A 2
H18J H 0.194935 0.572811 0.347127 0.130 Uiso 0.5 1 calc GR . P A 2
H18K H 0.149191 0.602716 0.400347 0.130 Uiso 0.5 1 calc GR . P A 2
H18L H 0.242509 0.587958 0.423668 0.130 Uiso 0.5 1 calc GR . P A 2
C186 C 0.1703(15) 0.665(2) 0.2841(15) 0.117(10) Uani 0.50(6) 1 d D U P A 2
H18M H 0.182900 0.699677 0.270923 0.175 Uiso 0.50(6) 1 calc GR . P A 2
H18N H 0.113484 0.663111 0.289208 0.175 Uiso 0.50(6) 1 calc GR . P A 2
H18O H 0.179693 0.641043 0.247468 0.175 Uiso 0.50(6) 1 calc GR . P A 2
C185 C 0.2173(10) 0.6894(8) 0.4123(11) 0.105(6) Uani 0.5 1 d D U P A 2
H18P H 0.257436 0.682020 0.454494 0.157 Uiso 0.5 1 calc GR . P A 2
H18Q H 0.162918 0.687306 0.423482 0.157 Uiso 0.5 1 calc GR . P A 2
H18R H 0.226308 0.723832 0.395498 0.157 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 S20 2.9955(12) . ?
Ce1 S10 3.0484(12) . ?
Ce1 O21 2.280(3) . ?
Ce1 O31 2.273(3) . ?
Ce1 O11 2.277(3) . ?
Ce1 C31 2.716(4) . ?
S20 C20 1.737(4) . ?
S10 C10 1.766(4) . ?
O21 C25 1.321(5) . ?
O31 C35 1.326(5) . ?
O11 C15 1.329(5) . ?
N3 C21 1.343(5) . ?
N3 C24 1.447(5) . ?
N3 C22 1.383(5) . ?
N5 C31 1.378(5) . ?
N5 C34 1.456(5) . ?
N5 C32 1.376(5) . ?
N6 C31 1.344(5) . ?
N6 C33 1.384(6) . ?
N6 C70 1.476(5) . ?
N1 C11 1.342(5) . ?
N1 C14 1.444(5) . ?
N1 C12 1.375(6) . ?
N4 C21 1.338(5) . ?
N4 C60 1.492(5) . ?
N4 C23 1.378(6) . ?
N2 C11 1.334(5) . ?
N2 C13 1.370(6) . ?
N2 C50 1.476(6) . ?
N10 C10 1.269(5) . ?
N10 C100 1.462(6) . ?
N20 C20 1.266(5) . ?
N20 C200 1.481(6) . ?
C21 C20 1.501(6) . ?
C26 C27 1.385(6) . ?
C26 C25 1.418(6) . ?
C26 C260 1.538(6) . ?
C35 C34 1.404(6) . ?
C35 C36 1.421(6) . ?
C24 C29 1.378(6) . ?
C24 C25 1.400(6) . ?
C34 C01A 1.378(6) . ?
C10 C11 1.505(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.402(6) . ?
C37 C38 1.379(6) . ?
C36 C360 1.549(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(6) . ?
C15 C14 1.391(6) . ?
C15 C16 1.424(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.374(6) . ?
C14 C19 1.389(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.335(6) . ?
C28 C280 1.541(6) . ?
C38 C01A 1.385(6) . ?
C38 C380 1.526(6) . ?
C60 H60 0.9800 . ?
C60 C62 1.520(6) . ?
C60 C61 1.507(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.337(6) . ?
C33 H33 0.9300 . ?
C260 C263 1.545(6) . ?
C260 C261 1.530(6) . ?
C260 C262 1.529(6) . ?
C263 H26A 0.9600 . ?
C263 H26B 0.9600 . ?
C263 H26C 0.9600 . ?
C23 H23 0.9300 . ?
C70 H70 0.9800 . ?
C70 C71 1.516(6) . ?
C70 C72 1.505(7) . ?
C360 C362 1.528(6) . ?
C360 C361 1.525(7) . ?
C360 C363 1.534(6) . ?
C16 C160 1.532(7) . ?
C16 C17 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.339(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C362 H36A 0.9600 . ?
C362 H36B 0.9600 . ?
C362 H36C 0.9600 . ?
C01A H01A 0.9300 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C380 C383 1.542(6) . ?
C380 C381 1.525(7) . ?
C380 C382 1.515(7) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C261 H26D 0.9600 . ?
C261 H26E 0.9600 . ?
C261 H26F 0.9600 . ?
C280 C282 1.522(7) . ?
C280 C281 1.540(8) . ?
C280 C283 1.528(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C50 1.538(7) . ?
C50 H50 0.9800 . ?
C50 C52 1.526(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.380(8) . ?
C12 H12 0.9300 . ?
C160 C162 1.545(7) . ?
C160 C161 1.526(8) . ?
C160 C163 1.534(7) . ?
C100 C101 1.513(7) . ?
C100 C103 1.526(8) . ?
C100 C102 1.516(7) . ?
C262 H26G 0.9600 . ?
C262 H26H 0.9600 . ?
C262 H26I 0.9600 . ?
C383 H38A 0.9600 . ?
C383 H38B 0.9600 . ?
C383 H38C 0.9600 . ?
C381 H38D 0.9600 . ?
C381 H38E 0.9600 . ?
C381 H38F 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.365(8) . ?
C361 H36D 0.9600 . ?
C361 H36E 0.9600 . ?
C361 H36F 0.9600 . ?
C200 C201 1.542(7) . ?
C200 C202 1.502(8) . ?
C200 C203 1.500(9) . ?
C363 H36G 0.9600 . ?
C363 H36H 0.9600 . ?
C363 H36I 0.9600 . ?
C162 H16A 0.9600 . ?
C162 H16B 0.9600 . ?
C162 H16C 0.9600 . ?
C382 H38G 0.9600 . ?
C382 H38H 0.9600 . ?
C382 H38I 0.9600 . ?
C282 H28A 0.9600 . ?
C282 H28B 0.9600 . ?
C282 H28C 0.9600 . ?
C18 C180 1.570(13) . ?
C18 C184 1.568(12) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C161 H16D 0.9600 . ?
C161 H16E 0.9600 . ?
C161 H16F 0.9600 . ?
C163 H16G 0.9600 . ?
C163 H16H 0.9600 . ?
C163 H16I 0.9600 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C103 H10D 0.9600 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C281 H28D 0.9600 . ?
C281 H28E 0.9600 . ?
C281 H28F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C283 H28G 0.9600 . ?
C283 H28H 0.9600 . ?
C283 H28I 0.9600 . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C202 H20D 0.9600 . ?
C202 H20E 0.9600 . ?
C202 H20F 0.9600 . ?
C203 H20G 0.9600 . ?
C203 H20H 0.9600 . ?
C203 H20I 0.9600 . ?
C180 C183 1.531(17) . ?
C180 C181 1.53(3) . ?
C180 C182 1.50(2) . ?
C183 H18A 0.9600 . ?
C183 H18B 0.9600 . ?
C183 H18C 0.9600 . ?
C181 H18D 0.9600 . ?
C181 H18E 0.9600 . ?
C181 H18F 0.9600 . ?
C182 H18G 0.9600 . ?
C182 H18H 0.9600 . ?
C182 H18I 0.9600 . ?
C184 C187 1.52(3) . ?
C184 C186 1.524(17) . ?
C184 C185 1.50(2) . ?
C187 H18J 0.9600 . ?
C187 H18K 0.9600 . ?
C187 H18L 0.9600 . ?
C186 H18M 0.9600 . ?
C186 H18N 0.9600 . ?
C186 H18O 0.9600 . ?
C185 H18P 0.9600 . ?
C185 H18Q 0.9600 . ?
C185 H18R 0.9600 . ?

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
_geom_angle_publ_flag
S20 Ce1 S10 143.97(3) . . ?
O21 Ce1 S20 78.79(7) . . ?
O21 Ce1 S10 94.65(7) . . ?
O21 Ce1 C31 129.33(11) . . ?
O31 Ce1 S20 133.57(8) . . ?
O31 Ce1 S10 81.65(7) . . ?
O31 Ce1 O21 92.63(10) . . ?
O31 Ce1 O11 128.60(10) . . ?
O31 Ce1 C31 69.93(11) . . ?
O11 Ce1 S20 81.75(8) . . ?
O11 Ce1 S10 78.71(8) . . ?
O11 Ce1 O21 135.75(10) . . ?
O11 Ce1 C31 85.29(11) . . ?
C31 Ce1 S20 80.70(9) . . ?
C31 Ce1 S10 126.96(9) . . ?
C20 S20 Ce1 109.53(15) . . ?
C10 S10 Ce1 101.83(15) . . ?
C25 O21 Ce1 164.9(3) . . ?
C35 O31 Ce1 138.0(3) . . ?
C15 O11 Ce1 161.2(3) . . ?
C21 N3 C24 125.1(3) . . ?
C21 N3 C22 107.8(4) . . ?
C22 N3 C24 127.1(4) . . ?
C31 N5 C34 126.0(3) . . ?
C32 N5 C31 111.1(3) . . ?
C32 N5 C34 122.4(3) . . ?
C31 N6 C33 111.8(3) . . ?
C31 N6 C70 124.5(4) . . ?
C33 N6 C70 123.5(4) . . ?
C11 N1 C14 124.1(4) . . ?
C11 N1 C12 108.4(4) . . ?
C12 N1 C14 127.4(4) . . ?
C21 N4 C60 123.4(4) . . ?
C21 N4 C23 108.8(4) . . ?
C23 N4 C60 127.8(4) . . ?
C11 N2 C13 108.4(4) . . ?
C11 N2 C50 123.7(4) . . ?
C13 N2 C50 127.7(4) . . ?
C10 N10 C100 125.2(4) . . ?
C20 N20 C200 122.2(4) . . ?
N3 C21 C20 123.9(4) . . ?
N4 C21 N3 108.2(4) . . ?
N4 C21 C20 127.9(4) . . ?
C27 C26 C25 117.9(4) . . ?
C27 C26 C260 121.4(4) . . ?
C25 C26 C260 120.6(4) . . ?
O31 C35 C34 120.6(4) . . ?
O31 C35 C36 121.9(4) . . ?
C34 C35 C36 117.5(4) . . ?
C29 C24 N3 118.1(4) . . ?
C29 C24 C25 124.1(4) . . ?
C25 C24 N3 117.8(3) . . ?
N5 C31 Ce1 121.7(3) . . ?
N6 C31 Ce1 130.2(3) . . ?
N6 C31 N5 103.4(3) . . ?
C35 C34 N5 120.9(4) . . ?
C01A C34 N5 117.2(4) . . ?
C01A C34 C35 121.8(4) . . ?
N10 C10 S10 135.1(4) . . ?
N10 C10 C11 110.3(4) . . ?
C11 C10 S10 114.6(3) . . ?
C36 C37 H37 117.7 . . ?
C38 C37 H37 117.7 . . ?
C38 C37 C36 124.5(4) . . ?
N1 C11 C10 122.8(4) . . ?
N2 C11 N1 108.1(4) . . ?
N2 C11 C10 128.9(4) . . ?
C35 C36 C360 121.7(4) . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 C360 120.4(4) . . ?
C26 C27 H27 117.3 . . ?
C26 C27 C28 125.4(4) . . ?
C28 C27 H27 117.3 . . ?
O11 C15 C14 119.9(4) . . ?
O11 C15 C16 123.4(4) . . ?
C14 C15 C16 116.7(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
O21 C25 C26 123.6(4) . . ?
O21 C25 C24 120.2(4) . . ?
C24 C25 C26 116.1(4) . . ?
C15 C14 N1 119.0(4) . . ?
C19 C14 N1 117.4(4) . . ?
C19 C14 C15 123.6(4) . . ?
N5 C32 H32 126.5 . . ?
C33 C32 N5 106.9(4) . . ?
C33 C32 H32 126.5 . . ?
N20 C20 S20 134.9(4) . . ?
N20 C20 C21 111.9(4) . . ?
C21 C20 S20 113.2(3) . . ?
C27 C28 C280 120.9(4) . . ?
C29 C28 C27 115.9(4) . . ?
C29 C28 C280 123.2(4) . . ?
C37 C38 C01A 116.3(4) . . ?
C37 C38 C380 123.3(4) . . ?
C01A C38 C380 120.3(4) . . ?
N4 C60 H60 108.0 . . ?
N4 C60 C62 110.1(4) . . ?
N4 C60 C61 111.0(4) . . ?
C62 C60 H60 108.0 . . ?
C61 C60 H60 108.0 . . ?
C61 C60 C62 111.7(4) . . ?
N3 C22 H22 126.0 . . ?
C23 C22 N3 108.0(4) . . ?
C23 C22 H22 126.0 . . ?
N6 C33 H33 126.6 . . ?
C32 C33 N6 106.8(4) . . ?
C32 C33 H33 126.6 . . ?
C26 C260 C263 109.6(4) . . ?
C261 C260 C26 109.8(4) . . ?
C261 C260 C263 109.4(4) . . ?
C262 C260 C26 112.7(4) . . ?
C262 C260 C263 107.3(4) . . ?
C262 C260 C261 107.9(4) . . ?
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 . . ?
N4 C23 H23 126.4 . . ?
C22 C23 N4 107.2(4) . . ?
C22 C23 H23 126.4 . . ?
N6 C70 H70 108.0 . . ?
N6 C70 C71 112.9(4) . . ?
N6 C70 C72 110.3(4) . . ?
C71 C70 H70 108.0 . . ?
C72 C70 H70 108.0 . . ?
C72 C70 C71 109.3(4) . . ?
C362 C360 C36 110.7(4) . . ?
C362 C360 C363 106.8(4) . . ?
C361 C360 C36 110.5(4) . . ?
C361 C360 C362 109.1(4) . . ?
C361 C360 C363 107.0(4) . . ?
C363 C360 C36 112.5(4) . . ?
C15 C16 C160 121.1(4) . . ?
C17 C16 C15 117.1(5) . . ?
C17 C16 C160 121.7(4) . . ?
N2 C13 H13 126.0 . . ?
C12 C13 N2 107.9(4) . . ?
C12 C13 H13 126.0 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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 . . ?
C34 C01A C38 121.9(4) . . ?
C34 C01A H01A 119.0 . . ?
C38 C01A H01A 119.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C38 C380 C383 112.2(4) . . ?
C38 C380 C381 109.8(4) . . ?
C381 C380 C383 107.2(4) . . ?
C382 C380 C38 110.2(4) . . ?
C382 C380 C383 107.9(4) . . ?
C382 C380 C381 109.5(4) . . ?
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 . . ?
C260 C261 H26D 109.5 . . ?
C260 C261 H26E 109.5 . . ?
C260 C261 H26F 109.5 . . ?
H26D C261 H26E 109.5 . . ?
H26D C261 H26F 109.5 . . ?
H26E C261 H26F 109.5 . . ?
C282 C280 C28 111.8(4) . . ?
C282 C280 C281 108.2(5) . . ?
C282 C280 C283 109.9(5) . . ?
C281 C280 C28 109.7(4) . . ?
C283 C280 C28 109.2(4) . . ?
C283 C280 C281 107.9(5) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
N2 C50 C51 109.7(5) . . ?
N2 C50 H50 108.5 . . ?
N2 C50 C52 109.6(4) . . ?
C51 C50 H50 108.5 . . ?
C52 C50 C51 112.1(4) . . ?
C52 C50 H50 108.5 . . ?
C14 C19 H19 120.3 . . ?
C18 C19 C14 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
N1 C12 H12 126.4 . . ?
C13 C12 N1 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
C16 C160 C162 108.0(5) . . ?
C16 C160 C163 111.3(5) . . ?
C161 C160 C16 111.5(4) . . ?
C161 C160 C162 111.0(5) . . ?
C161 C160 C163 106.7(5) . . ?
C163 C160 C162 108.3(4) . . ?
N10 C100 C101 112.5(4) . . ?
N10 C100 C103 109.6(4) . . ?
N10 C100 C102 106.1(4) . . ?
C101 C100 C103 111.4(5) . . ?
C101 C100 C102 108.8(4) . . ?
C102 C100 C103 108.1(5) . . ?
C260 C262 H26G 109.5 . . ?
C260 C262 H26H 109.5 . . ?
C260 C262 H26I 109.5 . . ?
H26G C262 H26H 109.5 . . ?
H26G C262 H26I 109.5 . . ?
H26H C262 H26I 109.5 . . ?
C380 C383 H38A 109.5 . . ?
C380 C383 H38B 109.5 . . ?
C380 C383 H38C 109.5 . . ?
H38A C383 H38B 109.5 . . ?
H38A C383 H38C 109.5 . . ?
H38B C383 H38C 109.5 . . ?
C380 C381 H38D 109.5 . . ?
C380 C381 H38E 109.5 . . ?
C380 C381 H38F 109.5 . . ?
H38D C381 H38E 109.5 . . ?
H38D C381 H38F 109.5 . . ?
H38E C381 H38F 109.5 . . ?
C16 C17 H17 116.9 . . ?
C18 C17 C16 126.1(5) . . ?
C18 C17 H17 116.9 . . ?
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 . . ?
N20 C200 C201 104.7(4) . . ?
N20 C200 C202 111.2(4) . . ?
N20 C200 C203 110.5(5) . . ?
C202 C200 C201 109.2(5) . . ?
C203 C200 C201 109.2(5) . . ?
C203 C200 C202 111.7(6) . . ?
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 . . ?
C160 C162 H16A 109.5 . . ?
C160 C162 H16B 109.5 . . ?
C160 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 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 . . ?
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 . . ?
C19 C18 C180 114.8(11) . . ?
C19 C18 C184 127.6(11) . . ?
C17 C18 C19 116.9(5) . . ?
C17 C18 C180 128.0(11) . . ?
C17 C18 C184 115.4(11) . . ?
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 . . ?
C160 C161 H16D 109.5 . . ?
C160 C161 H16E 109.5 . . ?
C160 C161 H16F 109.5 . . ?
H16D C161 H16E 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 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 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C103 H10D 109.5 . . ?
C100 C103 H10E 109.5 . . ?
C100 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 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 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C280 C283 H28G 109.5 . . ?
C280 C283 H28H 109.5 . . ?
C280 C283 H28I 109.5 . . ?
H28G C283 H28H 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 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 . . ?
C200 C202 H20D 109.5 . . ?
C200 C202 H20E 109.5 . . ?
C200 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C200 C203 H20G 109.5 . . ?
C200 C203 H20H 109.5 . . ?
C200 C203 H20I 109.5 . . ?
H20G C203 H20H 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
C183 C180 C18 106.6(12) . . ?
C181 C180 C18 104.4(18) . . ?
C181 C180 C183 111(2) . . ?
C182 C180 C18 117.8(16) . . ?
C182 C180 C183 112(2) . . ?
C182 C180 C181 104.6(15) . . ?
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 . . ?
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 . . ?
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 . . ?
C187 C184 C18 112.9(16) . . ?
C187 C184 C186 112(3) . . ?
C186 C184 C18 106.3(13) . . ?
C185 C184 C18 109.9(13) . . ?
C185 C184 C187 104.6(13) . . ?
C185 C184 C186 111(3) . . ?
C184 C187 H18J 109.5 . . ?
C184 C187 H18K 109.5 . . ?
C184 C187 H18L 109.5 . . ?
H18J C187 H18K 109.5 . . ?
H18J C187 H18L 109.5 . . ?
H18K C187 H18L 109.5 . . ?
C184 C186 H18M 109.5 . . ?
C184 C186 H18N 109.5 . . ?
C184 C186 H18O 109.5 . . ?
H18M C186 H18N 109.5 . . ?
H18M C186 H18O 109.5 . . ?
H18N C186 H18O 109.5 . . ?
C184 C185 H18P 109.5 . . ?
C184 C185 H18Q 109.5 . . ?
C184 C185 H18R 109.5 . . ?
H18P C185 H18Q 109.5 . . ?
H18P C185 H18R 109.5 . . ?
H18Q C185 H18R 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 1.000 617.0 81.2 ?
2 0.500 0.000 0.500 617.0 81.2 ?
3 0.238 0.094 0.800 7.2 0.0 ?
4 0.238 0.406 0.300 7.2 0.0 ?
5 0.763 0.594 0.700 7.2 0.0 ?
6 0.763 0.906 0.200 7.2 0.0 ?

_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.787
# start Validation Reply Form
_vrf_PLAT973_p18052_mono         
;
PROBLEM: Check Calcd Positive Resid. Density on       Ce1       2.32 eA-3  
RESPONSE: Cerium is a heavy metal therefore residual density could be expected, 
therefore this is not seen as a serious problem. 
;
_vrf_PLAT910_p18052_mono         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: No. of relfections / No. of parameters = 16.2
Therefore this is not seen as a serious problem.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rieju40
_audit_block_doi                 10.5072/ccdc.csd.cc20q0pg
_database_code_depnum_ccdc_archive 'CCDC 1868205'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-09-17 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;

#===============================================================================

# start Validation Reply Form 
_vrf_PLAT910_rieju40             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 14 Note
RESPONSE: Due to the large unit cell more reflections than usual
	are absorbed by the beamstop.
;
# end Validation Reply Form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C184 H316 Ce6 Li4 N22 O10, 2(C6 H6)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C196 H328 Ce6 Li4 N22 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         4021.30
_chemical_compound_source        'see text'

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'
Li Li -0.0003 0.0001 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   14.2898(16)
_cell_length_b                   17.937(2)
_cell_length_c                   21.837(2)
_cell_angle_alpha                100.428(2)
_cell_angle_beta                 94.826(3)
_cell_angle_gamma                90.276(3)
_cell_volume                     5484.1(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9268
_cell_measurement_theta_min      2.2804
_cell_measurement_theta_max      26.7620
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            orange-yellow

_exptl_crystal_size_max          0.674
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.228
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2098
_exptl_absorpt_coefficient_mu    1.273
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.7454

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20 s per frame
dx                                  80 mm
4495 frames measured in 13 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            155945
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             20083
# number of observed reflections (> n sig(I))
_reflns_number_gt                15865
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2015), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0375P)²+40.3252P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         20083
_refine_ls_number_parameters     1340
_refine_ls_number_restraints     981
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.882
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.125

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce Uani 0.23604(2) 0.22263(2) 0.15152(2) 1.000 0.0258(1) d . . .
Ce2 Ce Uani 0.31027(3) 0.64272(2) 0.25761(2) 1.000 0.0347(1) d . . .
Ce3 Ce Uani 0.46235(2) 0.38516(2) 0.46991(2) 1.000 0.0236(1) d . . .
O11 O Uani 0.1151(3) 0.2710(2) 0.07847(17) 1.000 0.0347(12) d . . .
O21 O Uani 0.3218(3) 0.1129(2) 0.17899(17) 1.000 0.0299(12) d . . .
O31 O Uani 0.3849(2) 0.6378(2) 0.51471(17) 1.000 0.0285(11) d . . .
O500 O Uani 0.2874(18) 0.0761(5) 0.3186(4) 0.503(7) 0.0521(14) d DUP . 5
O501 O Uani 0.2859(18) 0.0680(5) 0.3148(4) 0.497(7) 0.0521(14) d DUP . 6
O700 O Uani 0.1854(7) 0.3902(5) -0.0001(6) 0.612(8) 0.063(2) d DUP . 7
O701 O Uani 0.2109(10) 0.4112(7) 0.0150(9) 0.388(8) 0.063(2) d DUP . 8
N11 N Uani 0.1321(3) 0.4103(3) 0.1632(2) 1.000 0.0327(16) d . . .
N12 N Uani 0.2742(4) 0.4384(3) 0.1975(2) 1.000 0.0399(19) d . . .
N13 N Uani 0.1271(3) 0.1571(3) 0.2040(2) 1.000 0.0294(14) d . . .
N14 N Uani 0.3145(3) 0.2322(3) 0.0582(2) 1.000 0.0328(16) d . . .
N21 N Uani 0.4367(3) 0.2192(3) 0.2653(2) 1.000 0.0286(12) d . . .
N22 N Uani 0.3539(3) 0.3051(2) 0.3133(2) 1.000 0.0253(12) d . . .
N23 N Uani 0.2091(4) 0.7386(3) 0.2901(2) 1.000 0.0408(17) d . . .
N24 N Uani 0.4173(4) 0.6795(3) 0.1965(3) 1.000 0.052(2) d . . .
N31 N Uani 0.3934(3) 0.5590(2) 0.3954(2) 1.000 0.0240(12) d . . .
N32 N Uani 0.5055(3) 0.5519(3) 0.3366(2) 1.000 0.0284(14) d . . .
N33 N Uani 0.3537(3) 0.3249(3) 0.5166(2) 1.000 0.0291(12) d . . .
C11 C Uani 0.2165(4) 0.3770(3) 0.1732(3) 1.000 0.0326(17) d . . .
C12 C Uani 0.1417(4) 0.4892(3) 0.1800(3) 1.000 0.0361(17) d . . .
C13 C Uani 0.2310(5) 0.5100(4) 0.2022(3) 1.000 0.039(2) d . . .
C14 C Uani 0.0424(4) 0.3734(4) 0.1407(3) 1.000 0.0359(19) d . . .
C15 C Uani 0.0375(4) 0.3067(4) 0.0948(3) 1.000 0.0354(19) d . . .
C16 C Uani -0.0547(4) 0.2810(4) 0.0677(3) 1.000 0.043(2) d . . .
C17 C Uani -0.1318(5) 0.3178(4) 0.0920(3) 1.000 0.051(2) d . . .
C18 C Uani -0.1261(5) 0.3794(4) 0.1408(3) 1.000 0.050(3) d . . .
C19 C Uani -0.0377(4) 0.4078(4) 0.1641(3) 1.000 0.043(2) d . . .
C21 C Uani 0.3542(4) 0.2559(3) 0.2580(2) 1.000 0.0265(17) d . . .
C22 C Uani 0.4832(4) 0.2477(3) 0.3245(3) 1.000 0.0331(17) d . . .
C23 C Uani 0.4326(4) 0.3025(3) 0.3562(3) 1.000 0.0294(17) d . . .
C24 C Uani 0.4744(4) 0.1598(3) 0.2216(3) 1.000 0.0324(17) d . . .
C25 C Uani 0.4148(4) 0.1049(3) 0.1824(3) 1.000 0.0286(17) d . . .
C26 C Uani 0.4578(4) 0.0416(3) 0.1477(3) 1.000 0.0336(17) d . . .
C27 C Uani 0.5555(5) 0.0398(4) 0.1504(3) 1.000 0.046(2) d . . .
C28 C Uani 0.6140(4) 0.0966(4) 0.1861(4) 1.000 0.056(2) d . . .
C29 C Uani 0.5709(4) 0.1561(4) 0.2217(3) 1.000 0.049(2) d . . .
C31 C Uani 0.4201(4) 0.5828(3) 0.3430(2) 1.000 0.0265(17) d . . .
C32 C Uani 0.4593(3) 0.5129(3) 0.4220(2) 1.000 0.0227(17) d . . .
C33 C Uani 0.5295(4) 0.5107(3) 0.3830(2) 1.000 0.0262(17) d . . .
C34 C Uani 0.3038(4) 0.5765(3) 0.4198(2) 1.000 0.0237(17) d . . .
C35 C Uani 0.3037(4) 0.6169(3) 0.4817(2) 1.000 0.0264(17) d . . .
C36 C Uani 0.2155(4) 0.6334(3) 0.5056(3) 1.000 0.0295(17) d . . .
C37 C Uani 0.1351(4) 0.6067(3) 0.4677(3) 1.000 0.0303(17) d . . .
C38 C Uani 0.1351(4) 0.5661(3) 0.4067(2) 1.000 0.0287(17) d . . .
C39 C Uani 0.2214(4) 0.5530(3) 0.3832(2) 1.000 0.0256(17) d . . .
C50 C Uani 0.3741(4) 0.4318(4) 0.2160(3) 1.000 0.0406(19) d . . .
C60 C Uani 0.2800(4) 0.3582(3) 0.3283(3) 1.000 0.0321(17) d . . .
C70 C Uani 0.5654(4) 0.5606(4) 0.2874(3) 1.000 0.042(2) d . . .
C100 C Uani 0.0901(4) 0.2233(3) 0.2463(3) 1.000 0.0314(17) d . . .
C101 C Uani 0.1097(4) 0.2210(4) 0.3160(3) 1.000 0.0376(19) d . . .
C102 C Uani -0.0145(4) 0.2389(4) 0.2323(3) 1.000 0.0378(19) d . . .
C103 C Uani 0.0613(4) 0.0930(3) 0.1836(3) 1.000 0.0347(17) d . . .
C104 C Uani 0.0385(4) 0.0481(4) 0.2343(3) 1.000 0.043(2) d . . .
C105 C Uani 0.1006(5) 0.0381(4) 0.1308(3) 1.000 0.044(2) d . . .
C106 C Uani 0.3157(4) 0.1820(4) -0.0028(3) 1.000 0.0390(19) d . . .
C107 C Uani 0.2210(4) 0.1400(4) -0.0182(3) 1.000 0.045(2) d . . .
C108 C Uani 0.3349(5) 0.2213(5) -0.0568(3) 1.000 0.058(3) d . . .
C109 C Uani 0.4069(4) 0.2649(3) 0.0857(3) 1.000 0.0366(17) d . . .
C110 C Uani 0.4916(4) 0.2150(4) 0.0735(3) 1.000 0.041(2) d . . .
C111 C Uani 0.4270(5) 0.3443(4) 0.0710(4) 1.000 0.054(3) d . . .
C160 C Uani -0.0669(5) 0.2153(5) 0.0111(3) 1.000 0.053(2) d . . .
C161 C Uani -0.0178(6) 0.2357(5) -0.0423(3) 1.000 0.062(3) d . . .
C162 C Uani -0.1708(5) 0.1992(5) -0.0122(4) 1.000 0.073(3) d . . .
C163 C Uani -0.0280(5) 0.1423(4) 0.0296(3) 1.000 0.051(3) d . . .
C180 C Uani -0.2075(9) 0.4251(8) 0.1679(6) 0.522(8) 0.052(3) d DUP A 1
C181 C Uani -0.2044(9) 0.5118(7) 0.1682(7) 0.522(8) 0.057(3) d DUP A 1
C182 C Uani -0.2070(9) 0.4136(9) 0.2345(6) 0.522(8) 0.055(3) d DUP A 1
C183 C Uani -0.2995(10) 0.3939(8) 0.1316(7) 0.522(8) 0.052(3) d DUP A 1
C184 C Uani -0.2230(8) 0.4006(8) 0.1731(7) 0.478(8) 0.050(3) d DUP A 2
C185 C Uani -0.2946(12) 0.4240(10) 0.1230(7) 0.478(8) 0.053(3) d DUP A 2
C186 C Uani -0.2027(10) 0.4680(9) 0.2247(7) 0.478(8) 0.058(3) d DUP A 2
C187 C Uani -0.2692(10) 0.3374(8) 0.1990(7) 0.478(8) 0.052(3) d DUP A 2
C200 C Uani 0.1309(5) 0.7544(4) 0.2472(3) 1.000 0.044(2) d . . .
C201 C Uani 0.1326(6) 0.8335(4) 0.2314(4) 1.000 0.059(3) d . . .
C202 C Uani 0.1297(6) 0.6965(4) 0.1872(3) 1.000 0.061(3) d . . .
C203 C Uani 0.2168(5) 0.7899(4) 0.3503(3) 1.000 0.050(2) d . . .
C204 C Uani 0.3035(6) 0.7715(4) 0.3892(4) 1.000 0.058(3) d . . .
C205 C Uani 0.1329(6) 0.7867(5) 0.3886(4) 1.000 0.070(3) d . . .
C206 C Uani 0.4064(7) 0.6308(5) 0.1360(4) 1.000 0.070(3) d . . .
C207 C Uani 0.4897(7) 0.5808(5) 0.1150(5) 1.000 0.081(4) d . . .
C208 C Uani 0.3720(8) 0.6709(7) 0.0817(4) 1.000 0.096(5) d . . .
C209 C Uani 0.4708(6) 0.7516(5) 0.2027(4) 1.000 0.069(3) d . . .
C210 C Uani 0.5767(7) 0.7431(6) 0.2065(5) 1.000 0.088(4) d . . .
C211 C Uani 0.4461(7) 0.8032(5) 0.2622(4) 1.000 0.076(3) d . . .
C260 C Uani 0.3988(4) -0.0255(3) 0.1098(3) 1.000 0.0367(17) d . . .
C261 C Uani 0.4596(5) -0.0889(4) 0.0776(4) 1.000 0.052(2) d . . .
C262 C Uani 0.3342(5) 0.0007(4) 0.0583(3) 1.000 0.0403(19) d . . .
C263 C Uani 0.3413(5) -0.0610(3) 0.1540(3) 1.000 0.044(2) d . . .
C280 C Uani 0.7233(8) 0.1057(8) 0.1788(5) 0.555(9) 0.048(2) d DUP B 3
C281 C Uani 0.7724(14) 0.1123(8) 0.2454(5) 0.555(9) 0.048(3) d DUP B 3
C282 C Uani 0.7501(9) 0.1728(7) 0.1510(6) 0.555(9) 0.054(3) d DUP B 3
C283 C Uani 0.7592(8) 0.0345(7) 0.1397(6) 0.555(9) 0.055(3) d DUP B 3
C284 C Uani 0.7162(9) 0.0759(8) 0.1953(8) 0.445(9) 0.048(2) d DUP B 4
C285 C Uani 0.7647(19) 0.1216(10) 0.2567(6) 0.445(9) 0.048(3) d DUP B 4
C286 C Uani 0.7521(10) 0.1030(9) 0.1402(7) 0.445(9) 0.055(3) d DUP B 4
C287 C Uani 0.7430(11) -0.0065(7) 0.1927(8) 0.445(9) 0.055(3) d DUP B 4
C300 C Uani 0.3732(5) 0.2522(4) 0.5363(3) 1.000 0.041(2) d . . .
C301 C Uani 0.3741(6) 0.2559(4) 0.6064(4) 1.000 0.061(3) d . . .
C302 C Uani 0.4668(5) 0.2246(4) 0.5148(4) 1.000 0.052(3) d . . .
C303 C Uani 0.2611(4) 0.3544(3) 0.5285(3) 1.000 0.0348(17) d . . .
C304 C Uani 0.2532(4) 0.4304(3) 0.5060(3) 1.000 0.0352(17) d . . .
C305 C Uani 0.1816(5) 0.3005(4) 0.4962(3) 1.000 0.047(2) d . . .
C360 C Uani 0.2109(4) 0.6818(3) 0.5712(3) 1.000 0.0345(17) d . . .
C361 C Uani 0.2566(5) 0.7594(3) 0.5726(3) 1.000 0.0404(19) d . . .
C362 C Uani 0.1096(5) 0.6942(4) 0.5880(3) 1.000 0.046(2) d . . .
C363 C Uani 0.2628(5) 0.6428(4) 0.6209(3) 1.000 0.042(2) d . . .
C380 C Uani 0.0442(4) 0.5364(4) 0.3668(3) 1.000 0.0349(19) d . . .
C381 C Uani -0.0400(4) 0.5396(5) 0.4051(3) 1.000 0.053(2) d . . .
C382 C Uani 0.0245(4) 0.5849(4) 0.3163(3) 1.000 0.043(2) d . . .
C383 C Uani 0.0566(4) 0.4536(4) 0.3357(3) 1.000 0.040(2) d . . .
C500 C Uani 0.2830(9) 0.1140(6) 0.3833(5) 0.503(7) 0.0532(14) d DUP . 5
C501 C Uani 0.3615(11) 0.0729(6) 0.4193(5) 0.503(7) 0.0539(14) d DUP . 5
C502 C Uani 0.3327(10) -0.0115(6) 0.3880(5) 0.503(7) 0.0539(14) d DUP . 5
C503 C Uani 0.3447(8) 0.0128(7) 0.3189(5) 0.503(7) 0.0532(14) d DUP . 5
C504 C Uani 0.3370(9) 0.1101(6) 0.3712(5) 0.497(7) 0.0539(14) d DUP . 6
C505 C Uani 0.3412(11) 0.0508(6) 0.4166(4) 0.497(7) 0.0539(14) d DUP . 6
C506 C Uani 0.3739(9) -0.0196(6) 0.3690(5) 0.497(7) 0.0531(14) d DUP . 6
C507 C Uani 0.2794(9) -0.0082(6) 0.3218(5) 0.497(7) 0.0532(14) d DUP . 6
C700 C Uani 0.2243(10) 0.4684(7) 0.0229(7) 0.612(8) 0.066(2) d DUP . 7
C701 C Uani 0.1532(10) 0.5210(7) 0.0035(7) 0.612(8) 0.065(2) d DUP . 7
C702 C Uani 0.0923(8) 0.4764(7) -0.0557(6) 0.612(8) 0.057(2) d DUP . 7
C703 C Uani 0.1017(9) 0.4045(8) -0.0312(7) 0.612(8) 0.066(2) d DUP . 7
C704 C Uani 0.2712(12) 0.4809(9) 0.0248(11) 0.388(8) 0.066(2) d DUP . 8
C705 C Uani 0.2089(13) 0.5462(8) 0.0266(11) 0.388(8) 0.067(2) d DUP . 8
C706 C Uani 0.1034(11) 0.5183(10) 0.0163(11) 0.388(8) 0.065(2) d DUP . 8
C707 C Uani 0.1268(11) 0.4383(10) -0.0052(11) 0.388(8) 0.064(2) d DUP . 8
C806 C Uani 0.6169(19) 0.9695(12) 0.3013(11) 0.549(19) 0.108(3) d DUP . 10
C807 C Uani 0.666(3) 0.9263(14) 0.3384(12) 0.549(19) 0.109(3) d DUP . 10
C808 C Uani 0.6774(18) 0.9493(10) 0.4031(11) 0.549(19) 0.110(3) d DUP . 10
C809 C Uani 0.6537(19) 1.0238(11) 0.4276(11) 0.549(19) 0.110(3) d DUP . 10
C810 C Uani 0.609(2) 1.0684(12) 0.3924(13) 0.549(19) 0.109(3) d DUP . 10
C811 C Uani 0.5853(17) 1.0418(12) 0.3302(13) 0.549(19) 0.109(3) d DUP . 10
Li1 Li Uani 0.2455(7) 0.1130(6) 0.2447(5) 1.000 0.037(3) d D . .
Li2 Li Uani 0.2140(9) 0.3108(8) 0.0441(6) 1.000 0.055(4) d . . .
C800 C Uani 0.603(2) 0.9918(15) 0.3249(14) 0.451(19) 0.109(3) d DUP . 9
C801 C Uani 0.664(4) 0.9396(17) 0.3432(14) 0.451(19) 0.109(3) d DUP . 9
C802 C Uani 0.720(2) 0.9570(12) 0.3993(13) 0.451(19) 0.110(3) d DUP . 9
C803 C Uani 0.696(2) 1.0201(13) 0.4427(12) 0.451(19) 0.111(3) d DUP . 9
C804 C Uani 0.635(2) 1.0709(12) 0.4271(14) 0.451(19) 0.109(3) d DUP . 9
C805 C Uani 0.593(2) 1.0613(15) 0.3675(17) 0.451(19) 0.109(3) d DUP . 9
H01A H Uiso 0.07370 0.17900 0.32630 1.000 0.0560 c RU . .
H01B H Uiso 0.09090 0.26890 0.34080 1.000 0.0560 c RU . .
H01C H Uiso 0.17690 0.21370 0.32560 1.000 0.0560 c RU . .
H02A H Uiso -0.02820 0.23640 0.18720 1.000 0.0570 c RU . .
H02B H Uiso -0.02900 0.28940 0.25460 1.000 0.0570 c RU . .
H02C H Uiso -0.05280 0.20070 0.24620 1.000 0.0570 c RU . .
H04A H Uiso -0.00250 0.00460 0.21550 1.000 0.0650 c RU . .
H04B H Uiso 0.00670 0.08090 0.26670 1.000 0.0650 c RU . .
H04C H Uiso 0.09690 0.03010 0.25300 1.000 0.0650 c RU . .
H05A H Uiso 0.05310 -0.00110 0.11290 1.000 0.0670 c RU . .
H10A H Uiso 0.47730 0.16390 0.08060 1.000 0.0620 c RU . .
H10B H Uiso 0.54570 0.23660 0.10180 1.000 0.0620 c RU . .
H10C H Uiso 0.50630 0.21230 0.03010 1.000 0.0620 c RU . .
H10D H Uiso 0.59460 0.71240 0.16750 1.000 0.1320 c RU . .
H10E H Uiso 0.59670 0.71810 0.24160 1.000 0.1320 c RU . .
H10F H Uiso 0.60710 0.79330 0.21280 1.000 0.1320 c RU . .
H05B H Uiso 0.15660 0.01440 0.14710 1.000 0.0670 c RU . .
H11A H Uiso 0.43730 0.33970 0.02670 1.000 0.0810 c RU . .
H11B H Uiso 0.48330 0.36670 0.09660 1.000 0.0810 c RU . .
H11C H Uiso 0.37330 0.37690 0.08040 1.000 0.0810 c RU . .
H11D H Uiso 0.48110 0.85140 0.26730 1.000 0.1130 c RU . .
H11E H Uiso 0.46270 0.77880 0.29820 1.000 0.1130 c RU . .
H11F H Uiso 0.37850 0.81270 0.25930 1.000 0.1130 c RU . .
H12 H Uiso 0.09210 0.52360 0.17630 1.000 0.0430 c RU . .
H05C H Uiso 0.11730 0.06580 0.09830 1.000 0.0670 c RU . .
H07A H Uiso 0.17150 0.17620 -0.02420 1.000 0.0680 c RU . .
H07B H Uiso 0.20770 0.11450 0.01640 1.000 0.0680 c RU . .
H07C H Uiso 0.22300 0.10220 -0.05650 1.000 0.0680 c RU . .
H08A H Uiso 0.32980 0.18420 -0.09590 1.000 0.0880 c RU . .
H17 H Uiso -0.19240 0.29980 0.07410 1.000 0.0620 c RU . .
H08B H Uiso 0.39830 0.24400 -0.04960 1.000 0.0880 c RU . .
H08C H Uiso 0.28890 0.26120 -0.05980 1.000 0.0880 c RU . .
H19 H Uiso -0.03140 0.45120 0.19640 1.000 0.0510 c RU . .
H01D H Uiso 0.19140 0.84170 0.21320 1.000 0.0880 c RU . .
H01E H Uiso 0.12820 0.87120 0.26950 1.000 0.0880 c RU . .
H01F H Uiso 0.07930 0.83850 0.20120 1.000 0.0880 c RU . .
H22 H Uiso 0.54200 0.23070 0.33980 1.000 0.0400 c RU . .
H02D H Uiso 0.07280 0.70230 0.16030 1.000 0.0910 c RU . .
H02E H Uiso 0.13050 0.64530 0.19710 1.000 0.0910 c RU . .
H02F H Uiso 0.18520 0.70450 0.16550 1.000 0.0910 c RU . .
H04D H Uiso 0.29860 0.71900 0.39570 1.000 0.0880 c RU . .
H04E H Uiso 0.30840 0.80590 0.42980 1.000 0.0880 c RU . .
H27 H Uiso 0.58370 -0.00250 0.12660 1.000 0.0550 c RU . .
H04F H Uiso 0.35940 0.77770 0.36740 1.000 0.0880 c RU . .
H05D H Uiso 0.07610 0.80070 0.36530 1.000 0.1050 c RU . .
H29 H Uiso 0.60870 0.19550 0.24700 1.000 0.0590 c RU . .
H05E H Uiso 0.14370 0.82220 0.42840 1.000 0.1050 c RU . .
H05F H Uiso 0.12500 0.73520 0.39670 1.000 0.1050 c RU . .
H07D H Uiso 0.46820 0.54200 0.07890 1.000 0.1210 c RU . .
H07E H Uiso 0.51480 0.55630 0.14930 1.000 0.1210 c RU . .
H33 H Uiso 0.58670 0.48460 0.38720 1.000 0.0310 c RU . .
H07F H Uiso 0.53900 0.61240 0.10340 1.000 0.1210 c RU . .
H08D H Uiso 0.35850 0.63310 0.04350 1.000 0.1440 c RU . .
H08E H Uiso 0.42090 0.70650 0.07510 1.000 0.1440 c RU . .
H08F H Uiso 0.31480 0.69870 0.09190 1.000 0.1440 c RU . .
H37 H Uiso 0.07610 0.61680 0.48430 1.000 0.0370 c RU . .
H01G H Uiso 0.31340 0.27380 0.62040 1.000 0.0920 c RU . .
H01H H Uiso 0.42420 0.29100 0.62790 1.000 0.0920 c RU . .
H39 H Uiso 0.22430 0.52750 0.34130 1.000 0.0310 c RU . .
H01I H Uiso 0.38540 0.20530 0.61610 1.000 0.0920 c RU . .
H02G H Uiso 0.46560 0.22080 0.46930 1.000 0.0770 c RU . .
H02H H Uiso 0.47890 0.17470 0.52560 1.000 0.0770 c RU . .
H02I H Uiso 0.51670 0.26050 0.53530 1.000 0.0770 c RU . .
H04G H Uiso 0.25640 0.42200 0.46060 1.000 0.0530 c RU . .
H04H H Uiso 0.30490 0.46440 0.52650 1.000 0.0530 c RU . .
H04I H Uiso 0.19310 0.45330 0.51640 1.000 0.0530 c RU . .
H05G H Uiso 0.18820 0.28880 0.45120 1.000 0.0700 c RU . .
H05H H Uiso 0.12110 0.32450 0.50350 1.000 0.0700 c RU . .
H05I H Uiso 0.18440 0.25350 0.51330 1.000 0.0700 c RU . .
H50A H Uiso 0.39110 0.37820 0.20820 1.000 0.0610 c RU . .
H50B H Uiso 0.38690 0.45280 0.26060 1.000 0.0610 c RU . .
H50C H Uiso 0.41130 0.45980 0.19170 1.000 0.0610 c RU . .
H50D H Uiso 0.22050 0.10680 0.39800 0.503(7) 0.0640 c RUP . 5
H50E H Uiso 0.29720 0.16900 0.38830 0.503(7) 0.0640 c RUP . 5
H51A H Uiso 0.35640 0.08260 0.46500 0.503(7) 0.0650 c RUP . 5
H51B H Uiso 0.42560 0.08670 0.41050 0.503(7) 0.0650 c RUP . 5
H52A H Uiso 0.26760 -0.02600 0.39390 0.503(7) 0.0650 c RUP . 5
H52B H Uiso 0.37790 -0.04970 0.39880 0.503(7) 0.0650 c RUP . 5
H53A H Uiso 0.41100 0.02610 0.31490 0.503(7) 0.0640 c RUP . 5
H53B H Uiso 0.32350 -0.02900 0.28430 0.503(7) 0.0640 c RUP . 5
H54A H Uiso 0.30290 0.15600 0.38860 0.497(7) 0.0640 c RUP . 6
H54B H Uiso 0.40080 0.12520 0.36290 0.497(7) 0.0640 c RUP . 6
H55A H Uiso 0.27910 0.04170 0.43110 0.497(7) 0.0650 c RUP . 6
H55B H Uiso 0.38780 0.06570 0.45300 0.497(7) 0.0650 c RUP . 6
H56A H Uiso 0.37360 -0.06790 0.38490 0.497(7) 0.0630 c RUP . 6
H56B H Uiso 0.43420 -0.01110 0.35190 0.497(7) 0.0630 c RUP . 6
H57A H Uiso 0.28040 -0.04260 0.28090 0.497(7) 0.0640 c RUP . 6
H57B H Uiso 0.22110 -0.01800 0.34070 0.497(7) 0.0640 c RUP . 6
H60A H Uiso 0.30740 0.40920 0.34240 1.000 0.0480 c RU . .
H60B H Uiso 0.24610 0.34370 0.36170 1.000 0.0480 c RU . .
H60C H Uiso 0.23640 0.35770 0.29110 1.000 0.0480 c RU . .
H61A H Uiso -0.02050 0.19220 -0.07670 1.000 0.0930 c RU . .
H61B H Uiso 0.04800 0.24940 -0.02810 1.000 0.0930 c RU . .
H61C H Uiso -0.04890 0.27880 -0.05660 1.000 0.0930 c RU . .
H61D H Uiso 0.41890 -0.13070 0.05480 1.000 0.0780 c RU . .
H61E H Uiso 0.50160 -0.10740 0.10920 1.000 0.0780 c RU . .
H61F H Uiso 0.49700 -0.06900 0.04840 1.000 0.0780 c RU . .
H61G H Uiso 0.32310 0.75310 0.56520 1.000 0.0610 c RU . .
H61H H Uiso 0.25150 0.79150 0.61360 1.000 0.0610 c RU . .
H61I H Uiso 0.22470 0.78350 0.54000 1.000 0.0610 c RU . .
H62A H Uiso -0.17550 0.15850 -0.04890 1.000 0.1090 c RU . .
H62B H Uiso -0.19880 0.24520 -0.02350 1.000 0.1090 c RU . .
H62C H Uiso -0.20430 0.18380 0.02100 1.000 0.1090 c RU . .
H62D H Uiso 0.37250 0.02000 0.02920 1.000 0.0600 c RU . .
H62E H Uiso 0.29400 0.04100 0.07720 1.000 0.0600 c RU . .
H62F H Uiso 0.29510 -0.04220 0.03570 1.000 0.0600 c RU . .
H62G H Uiso 0.07530 0.72000 0.55740 1.000 0.0690 c RU . .
H62H H Uiso 0.10960 0.72540 0.62980 1.000 0.0690 c RU . .
H62I H Uiso 0.07900 0.64510 0.58760 1.000 0.0690 c RU . .
H63A H Uiso -0.03160 0.10190 -0.00740 1.000 0.0760 c RU . .
H63B H Uiso -0.06510 0.12740 0.06130 1.000 0.0760 c RU . .
H63C H Uiso 0.03760 0.15100 0.04650 1.000 0.0760 c RU . .
H63D H Uiso 0.30340 -0.10370 0.12990 1.000 0.0660 c RU . .
H63E H Uiso 0.29990 -0.02290 0.17470 1.000 0.0660 c RU . .
H63F H Uiso 0.38400 -0.07890 0.18550 1.000 0.0660 c RU . .
H63G H Uiso 0.23330 0.59300 0.61990 1.000 0.0630 c RU . .
H63H H Uiso 0.25940 0.67410 0.66230 1.000 0.0630 c RU . .
H63I H Uiso 0.32870 0.63630 0.61220 1.000 0.0630 c RU . .
H70A H Uiso 0.57470 0.51090 0.26170 1.000 0.0620 c RU . .
H70B H Uiso 0.62630 0.58260 0.30620 1.000 0.0620 c RU . .
H70C H Uiso 0.53540 0.59410 0.26120 1.000 0.0620 c RU . .
H70D H Uiso 0.23650 0.47790 0.06900 0.612(8) 0.0790 c RUP . 7
H70E H Uiso 0.28410 0.47530 0.00450 0.612(8) 0.0790 c RUP . 7
H71A H Uiso 0.18430 0.56600 -0.00710 0.612(8) 0.0770 c RUP . 7
H71B H Uiso 0.11280 0.53840 0.03770 0.612(8) 0.0770 c RUP . 7
H72A H Uiso 0.02680 0.49380 -0.05950 0.612(8) 0.0680 c RUP . 7
H72B H Uiso 0.12180 0.47520 -0.09530 0.612(8) 0.0680 c RUP . 7
H73A H Uiso 0.05190 0.40300 -0.00250 0.612(8) 0.0800 c RUP . 7
H73B H Uiso 0.08840 0.36220 -0.06690 0.612(8) 0.0800 c RUP . 7
H74A H Uiso 0.31140 0.48560 0.06460 0.388(8) 0.0790 c RUP . 8
H74B H Uiso 0.31230 0.47870 -0.00980 0.388(8) 0.0790 c RUP . 8
H75A H Uiso 0.22280 0.57480 -0.00640 0.388(8) 0.0800 c RUP . 8
H75B H Uiso 0.22010 0.58060 0.06760 0.388(8) 0.0800 c RUP . 8
H76A H Uiso 0.07150 0.52620 0.05550 0.388(8) 0.0770 c RUP . 8
H76B H Uiso 0.06650 0.54050 -0.01610 0.388(8) 0.0770 c RUP . 8
H77A H Uiso 0.07650 0.40660 0.00630 0.388(8) 0.0770 c RUP . 8
H77B H Uiso 0.12320 0.42950 -0.05150 0.388(8) 0.0770 c RUP . 8
H81A H Uiso -0.20510 0.52060 0.12520 0.522(8) 0.0860 c RUP A 1
H81B H Uiso -0.14690 0.53420 0.19230 0.522(8) 0.0860 c RUP A 1
H81C H Uiso -0.25930 0.53520 0.18740 0.522(8) 0.0860 c RUP A 1
H81D H Uiso 0.84060 0.10920 0.24320 0.555(9) 0.0720 c RUP B 3
H81E H Uiso 0.75040 0.07090 0.26470 0.555(9) 0.0720 c RUP B 3
H81F H Uiso 0.75760 0.16110 0.27070 0.555(9) 0.0720 c RUP B 3
H81G H Uiso -0.09600 0.52040 0.37770 1.000 0.0790 c RU . .
H81H H Uiso -0.04960 0.59210 0.42510 1.000 0.0790 c RU . .
H81I H Uiso -0.02860 0.50820 0.43730 1.000 0.0790 c RU . .
H82A H Uiso -0.20470 0.35930 0.23560 0.522(8) 0.0830 c RUP A 1
H82B H Uiso -0.26420 0.43460 0.25210 0.522(8) 0.0830 c RUP A 1
H82C H Uiso -0.15190 0.43950 0.25910 0.522(8) 0.0830 c RUP A 1
H82D H Uiso 0.81870 0.17800 0.15380 0.555(9) 0.0810 c RUP B 3
H82E H Uiso 0.72390 0.21880 0.17410 0.555(9) 0.0810 c RUP B 3
H82F H Uiso 0.72520 0.16520 0.10710 0.555(9) 0.0810 c RUP B 3
H82G H Uiso 0.07910 0.58450 0.29190 1.000 0.0640 c RU . .
H82H H Uiso 0.01230 0.63710 0.33610 1.000 0.0640 c RU . .
H82I H Uiso -0.03060 0.56400 0.28860 1.000 0.0640 c RU . .
H83A H Uiso -0.30110 0.40380 0.08890 0.522(8) 0.0780 c RUP A 1
H83B H Uiso -0.35240 0.41870 0.15220 0.522(8) 0.0780 c RUP A 1
H83C H Uiso -0.30400 0.33910 0.13050 0.522(8) 0.0780 c RUP A 1
H83D H Uiso 0.72980 0.02840 0.09680 0.555(9) 0.0810 c RUP B 3
H83E H Uiso 0.74350 -0.00970 0.15770 0.555(9) 0.0810 c RUP B 3
H83F H Uiso 0.82760 0.03880 0.13920 0.555(9) 0.0810 c RUP B 3
H83G H Uiso -0.00270 0.43350 0.31270 1.000 0.0600 c RU . .
H83H H Uiso 0.07460 0.42350 0.36790 1.000 0.0600 c RU . .
H83I H Uiso 0.10570 0.45110 0.30680 1.000 0.0600 c RU . .
H85A H Uiso -0.27090 0.46920 0.10950 0.478(8) 0.0800 c RUP A 2
H85B H Uiso -0.35490 0.43510 0.14080 0.478(8) 0.0800 c RUP A 2
H85C H Uiso -0.30350 0.38240 0.08700 0.478(8) 0.0800 c RUP A 2
H85D H Uiso 0.82900 0.10390 0.26310 0.445(9) 0.0720 c RUP B 4
H85E H Uiso 0.72950 0.11430 0.29180 0.445(9) 0.0720 c RUP B 4
H85F H Uiso 0.76640 0.17550 0.25410 0.445(9) 0.0720 c RUP B 4
H86A H Uiso -0.17740 0.50990 0.20750 0.478(8) 0.0870 c RUP A 2
H86B H Uiso -0.15660 0.45430 0.25650 0.478(8) 0.0870 c RUP A 2
H86C H Uiso -0.26080 0.48360 0.24380 0.478(8) 0.0870 c RUP A 2
H86D H Uiso 0.82030 0.09700 0.14120 0.445(9) 0.0820 c RUP B 4
H86E H Uiso 0.73740 0.15670 0.14210 0.445(9) 0.0820 c RUP B 4
H86F H Uiso 0.72210 0.07320 0.10150 0.445(9) 0.0820 c RUP B 4
H87A H Uiso -0.29270 0.29730 0.16440 0.478(8) 0.0790 c RUP A 2
H87B H Uiso -0.32160 0.35790 0.22260 0.478(8) 0.0790 c RUP A 2
H87C H Uiso -0.22300 0.31650 0.22670 0.478(8) 0.0790 c RUP A 2
H87D H Uiso 0.71340 -0.03730 0.15430 0.445(9) 0.0830 c RUP B 4
H87E H Uiso 0.72140 -0.02450 0.22900 0.445(9) 0.0830 c RUP B 4
H87F H Uiso 0.81140 -0.01060 0.19330 0.445(9) 0.0830 c RUP B 4
H100 H Uiso 0.12520 0.26890 0.23910 1.000 0.0380 c RU . .
H103 H Uiso 0.00110 0.11290 0.16680 1.000 0.0420 c RU . .
H106 H Uiso 0.36540 0.14360 0.00090 1.000 0.0470 c RU . .
H109 H Uiso 0.40320 0.27310 0.13200 1.000 0.0440 c RU . .
H200 H Uiso 0.07130 0.74790 0.26680 1.000 0.0520 c RU . .
H203 H Uiso 0.22410 0.84290 0.34270 1.000 0.0600 c RU . .
H206 H Uiso 0.35460 0.59430 0.13880 1.000 0.0840 c RU . .
H209 H Uiso 0.45100 0.77610 0.16620 1.000 0.0820 c RU . .
H300 H Uiso 0.32340 0.21470 0.51520 1.000 0.0490 c RU . .
H303 H Uiso 0.25550 0.36360 0.57450 1.000 0.0420 c RU . .
H806 H Uiso 0.60440 0.95180 0.25770 0.549(19) 0.1300 c RUP . 10
H807 H Uiso 0.69190 0.88000 0.31970 0.549(19) 0.1310 c RUP . 10
H808 H Uiso 0.70070 0.91570 0.42960 0.549(19) 0.1330 c RUP . 10
H809 H Uiso 0.67000 1.04330 0.47060 0.549(19) 0.1330 c RUP . 10
H810 H Uiso 0.59320 1.11850 0.41050 0.549(19) 0.1310 c RUP . 10
H811 H Uiso 0.54800 1.07160 0.30610 0.549(19) 0.1300 c RUP . 10
H800 H Uiso 0.56800 0.98200 0.28520 0.451(19) 0.1300 c RUP . 9
H801 H Uiso 0.66740 0.89120 0.31740 0.451(19) 0.1310 c RUP . 9
H802 H Uiso 0.77290 0.92720 0.40780 0.451(19) 0.1330 c RUP . 9
H803 H Uiso 0.72460 1.02690 0.48440 0.451(19) 0.1330 c RUP . 9
H804 H Uiso 0.62030 1.11340 0.45730 0.451(19) 0.1310 c RUP . 9
H805 H Uiso 0.55730 1.10100 0.35430 0.451(19) 0.1310 c RUP . 9


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O11 2.517(4) . . yes
Ce1 O21 2.462(4) . . yes
Ce1 N13 2.427(5) . . yes
Ce1 N14 2.439(4) . . yes
Ce1 C11 2.743(6) . . yes
Ce1 C21 2.728(5) . . yes
Ce2 N23 2.304(5) . . yes
Ce2 N24 2.282(6) . . yes
Ce2 C13 2.667(7) . . yes
Ce2 C31 2.710(5) . . yes
Ce3 N33 2.295(5) . . yes
Ce3 C23 2.651(6) . . yes
Ce3 C32 2.685(5) . . yes
Ce3 O31 2.232(3) . 2_666 yes
Ce3 C32 2.853(5) . 2_666 yes
O11 C15 1.326(7) . . yes
O11 Li2 1.853(14) . . yes
O21 C25 1.335(7) . . yes
O21 Li1 1.874(11) . . yes
O31 C35 1.328(6) . . yes
O500 C500 1.459(14) . . yes
O500 C503 1.40(2) . . yes
O500 Li1 1.905(15) . . yes
O501 C507 1.406(14) . . yes
O501 Li1 1.906(15) . . yes
O501 C504 1.458(17) . . yes
O700 C700 1.490(17) . . yes
O700 C703 1.374(17) . . yes
O700 Li2 1.888(17) . . yes
O701 C707 1.37(2) . . yes
O701 Li2 2.02(2) . . yes
O701 C704 1.49(2) . . yes
N11 C11 1.367(7) . . yes
N11 C12 1.399(8) . . yes
N11 C14 1.446(8) . . yes
N12 C13 1.418(9) . . yes
N12 C50 1.462(8) . . yes
N12 C11 1.371(8) . . yes
N13 C103 1.462(8) . . yes
N13 C100 1.495(8) . . yes
N13 Li1 2.072(11) . . yes
N14 C109 1.476(7) . . yes
N14 C106 1.468(8) . . yes
N14 Li2 2.061(15) . . yes
N21 C24 1.435(8) . . yes
N21 C21 1.365(7) . . yes
N21 C22 1.410(8) . . yes
N22 C23 1.408(7) . . yes
N22 C60 1.444(7) . . yes
N22 C21 1.361(6) . . yes
N23 C203 1.457(8) . . yes
N23 C200 1.459(9) . . yes
N24 C206 1.442(11) . . yes
N24 C209 1.478(11) . . yes
N31 C31 1.373(6) . . yes
N31 C32 1.413(6) . . yes
N31 C34 1.442(7) . . yes
N32 C31 1.350(7) . . yes
N32 C33 1.380(7) . . yes
N32 C70 1.458(8) . . yes
N33 C303 1.454(7) . . yes
N33 C300 1.466(9) . . yes
C12 C13 1.352(9) . . no
C14 C15 1.412(10) . . no
C14 C19 1.394(9) . . no
C15 C16 1.436(8) . . no
C16 C17 1.382(9) . . no
C16 C160 1.543(10) . . no
C17 C18 1.386(10) . . no
C18 C19 1.381(9) . . no
C18 C180 1.525(15) . . no
C18 C184 1.622(14) . . no
C22 C23 1.347(8) . . no
C24 C25 1.411(8) . . no
C24 C29 1.381(8) . . no
C25 C26 1.419(8) . . no
C26 C27 1.393(9) . . no
C26 C260 1.535(8) . . no
C27 C28 1.393(10) . . no
C28 C29 1.382(10) . . no
C28 C280 1.594(13) . . no
C28 C284 1.515(14) . . no
C32 C33 1.366(7) . . no
C34 C35 1.414(6) . . no
C34 C39 1.385(7) . . no
C35 C36 1.417(8) . . no
C36 C37 1.388(8) . . no
C36 C360 1.542(9) . . no
C37 C38 1.398(8) . . no
C38 C39 1.380(8) . . no
C38 C380 1.538(8) . . no
C100 C101 1.532(9) . . no
C100 C102 1.538(8) . . no
C103 C104 1.537(9) . . no
C103 C105 1.522(9) . . no
C106 C107 1.528(9) . . no
C106 C108 1.522(10) . . no
C109 C110 1.522(8) . . no
C109 C111 1.546(9) . . no
C160 C161 1.509(10) . . no
C160 C162 1.537(10) . . no
C160 C163 1.532(11) . . no
C180 C181 1.554(19) . . no
C180 C182 1.505(19) . . no
C180 C183 1.53(2) . . no
C184 C186 1.51(2) . . no
C184 C187 1.53(2) . . no
C184 C185 1.55(2) . . no
C200 C201 1.520(10) . . no
C200 C202 1.516(9) . . no
C203 C204 1.515(11) . . no
C203 C205 1.525(11) . . no
C206 C207 1.544(14) . . no
C206 C208 1.542(14) . . no
C209 C210 1.519(13) . . no
C209 C211 1.521(12) . . no
C260 C263 1.537(9) . . no
C260 C261 1.538(10) . . no
C260 C262 1.536(9) . . no
C280 C281 1.545(17) . . no
C280 C282 1.504(19) . . no
C280 C283 1.519(18) . . no
C284 C287 1.52(2) . . no
C284 C285 1.55(2) . . no
C284 C286 1.50(2) . . no
C300 C301 1.519(11) . . no
C300 C302 1.511(10) . . no
C303 C304 1.532(8) . . no
C303 C305 1.527(9) . . no
C360 C363 1.537(9) . . no
C360 C361 1.529(8) . . no
C360 C362 1.531(9) . . no
C380 C382 1.533(10) . . no
C380 C381 1.518(8) . . no
C380 C383 1.535(10) . . no
C500 C501 1.578(18) . . no
C501 C502 1.581(16) . . no
C502 C503 1.667(16) . . no
C504 C505 1.578(15) . . no
C505 C506 1.583(15) . . no
C506 C507 1.665(17) . . no
C700 C701 1.478(19) . . no
C701 C702 1.581(19) . . no
C702 C703 1.486(19) . . no
C704 C705 1.47(2) . . no
C705 C706 1.57(2) . . no
C706 C707 1.48(3) . . no
C12 H12 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C22 H22 0.9500 . . no
C27 H27 0.9500 . . no
C29 H29 0.9500 . . no
C33 H33 0.9500 . . no
C37 H37 0.9500 . . no
C39 H39 0.9500 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C60 H60A 0.9800 . . no
C60 H60B 0.9800 . . no
C60 H60C 0.9800 . . no
C70 H70A 0.9800 . . no
C70 H70B 0.9800 . . no
C70 H70C 0.9800 . . no
C100 H100 1.0000 . . no
C101 H01A 0.9800 . . no
C101 H01B 0.9800 . . no
C101 H01C 0.9800 . . no
C102 H02A 0.9800 . . no
C102 H02B 0.9800 . . no
C102 H02C 0.9800 . . no
C103 H103 1.0000 . . no
C104 H04A 0.9800 . . no
C104 H04B 0.9800 . . no
C104 H04C 0.9800 . . no
C105 H05A 0.9800 . . no
C105 H05B 0.9800 . . no
C105 H05C 0.9800 . . no
C106 H106 1.0000 . . no
C107 H07A 0.9800 . . no
C107 H07B 0.9800 . . no
C107 H07C 0.9800 . . no
C108 H08A 0.9800 . . no
C108 H08B 0.9800 . . no
C108 H08C 0.9800 . . no
C109 H109 1.0000 . . no
C110 H10A 0.9800 . . no
C110 H10B 0.9800 . . no
C110 H10C 0.9800 . . no
C111 H11A 0.9800 . . no
C111 H11B 0.9800 . . no
C111 H11C 0.9800 . . no
C161 H61A 0.9800 . . no
C161 H61B 0.9800 . . no
C161 H61C 0.9800 . . no
C162 H62A 0.9800 . . no
C162 H62B 0.9800 . . no
C162 H62C 0.9800 . . no
C163 H63A 0.9800 . . no
C163 H63B 0.9800 . . no
C163 H63C 0.9800 . . no
C181 H81A 0.9800 . . no
C181 H81B 0.9800 . . no
C181 H81C 0.9800 . . no
C182 H82A 0.9800 . . no
C182 H82B 0.9800 . . no
C182 H82C 0.9800 . . no
C183 H83A 0.9800 . . no
C183 H83B 0.9800 . . no
C183 H83C 0.9800 . . no
C185 H85A 0.9800 . . no
C185 H85B 0.9800 . . no
C185 H85C 0.9800 . . no
C186 H86A 0.9800 . . no
C186 H86B 0.9800 . . no
C186 H86C 0.9800 . . no
C187 H87A 0.9800 . . no
C187 H87B 0.9800 . . no
C187 H87C 0.9800 . . no
C200 H200 1.0000 . . no
C201 H01D 0.9800 . . no
C201 H01E 0.9800 . . no
C201 H01F 0.9800 . . no
C202 H02D 0.9800 . . no
C202 H02E 0.9800 . . no
C202 H02F 0.9800 . . no
C203 H203 1.0000 . . no
C204 H04F 0.9800 . . no
C204 H04D 0.9800 . . no
C204 H04E 0.9800 . . no
C205 H05E 0.9800 . . no
C205 H05D 0.9800 . . no
C205 H05F 0.9800 . . no
C206 H206 1.0000 . . no
C207 H07D 0.9800 . . no
C207 H07F 0.9800 . . no
C207 H07E 0.9800 . . no
C208 H08D 0.9800 . . no
C208 H08E 0.9800 . . no
C208 H08F 0.9800 . . no
C209 H209 1.0000 . . no
C210 H10D 0.9800 . . no
C210 H10F 0.9800 . . no
C210 H10E 0.9800 . . no
C211 H11E 0.9800 . . no
C211 H11F 0.9800 . . no
C211 H11D 0.9800 . . no
C261 H61F 0.9800 . . no
C261 H61D 0.9800 . . no
C261 H61E 0.9800 . . no
C262 H62F 0.9800 . . no
C262 H62D 0.9800 . . no
C262 H62E 0.9800 . . no
C263 H63F 0.9800 . . no
C263 H63D 0.9800 . . no
C263 H63E 0.9800 . . no
C281 H81F 0.9800 . . no
C281 H81D 0.9800 . . no
C281 H81E 0.9800 . . no
C282 H82F 0.9800 . . no
C282 H82D 0.9800 . . no
C282 H82E 0.9800 . . no
C283 H83E 0.9800 . . no
C283 H83D 0.9800 . . no
C283 H83F 0.9800 . . no
C285 H85D 0.9800 . . no
C285 H85F 0.9800 . . no
C285 H85E 0.9800 . . no
C286 H86E 0.9800 . . no
C286 H86F 0.9800 . . no
C286 H86D 0.9800 . . no
C287 H87E 0.9800 . . no
C287 H87D 0.9800 . . no
C287 H87F 0.9800 . . no
C300 H300 1.0000 . . no
C301 H01H 0.9800 . . no
C301 H01G 0.9800 . . no
C301 H01I 0.9800 . . no
C302 H02I 0.9800 . . no
C302 H02H 0.9800 . . no
C302 H02G 0.9800 . . no
C303 H303 1.0000 . . no
C304 H04G 0.9800 . . no
C304 H04H 0.9800 . . no
C304 H04I 0.9800 . . no
C305 H05I 0.9800 . . no
C305 H05G 0.9800 . . no
C305 H05H 0.9800 . . no
C361 H61G 0.9800 . . no
C361 H61H 0.9800 . . no
C361 H61I 0.9800 . . no
C362 H62I 0.9800 . . no
C362 H62H 0.9800 . . no
C362 H62G 0.9800 . . no
C363 H63H 0.9800 . . no
C363 H63G 0.9800 . . no
C363 H63I 0.9800 . . no
C381 H81H 0.9800 . . no
C381 H81G 0.9800 . . no
C381 H81I 0.9800 . . no
C382 H82H 0.9800 . . no
C382 H82I 0.9800 . . no
C382 H82G 0.9800 . . no
C383 H83I 0.9800 . . no
C383 H83G 0.9800 . . no
C383 H83H 0.9800 . . no
C500 H50E 0.9900 . . no
C500 H50D 0.9900 . . no
C501 H51A 0.9900 . . no
C501 H51B 0.9900 . . no
C502 H52B 0.9900 . . no
C502 H52A 0.9900 . . no
C503 H53A 0.9900 . . no
C503 H53B 0.9900 . . no
C504 H54A 0.9900 . . no
C504 H54B 0.9900 . . no
C505 H55B 0.9900 . . no
C505 H55A 0.9900 . . no
C506 H56B 0.9900 . . no
C506 H56A 0.9900 . . no
C507 H57B 0.9900 . . no
C507 H57A 0.9900 . . no
C700 H70E 0.9900 . . no
C700 H70D 0.9900 . . no
C701 H71A 0.9900 . . no
C701 H71B 0.9900 . . no
C702 H72B 0.9900 . . no
C702 H72A 0.9900 . . no
C703 H73A 0.9900 . . no
C703 H73B 0.9900 . . no
C704 H74A 0.9900 . . no
C704 H74B 0.9900 . . no
C705 H75A 0.9900 . . no
C705 H75B 0.9900 . . no
C706 H76A 0.9900 . . no
C706 H76B 0.9900 . . no
C707 H77A 0.9900 . . no
C707 H77B 0.9900 . . no
C806 C807 1.37(4) . . no
C806 C811 1.43(3) . . no
C807 C808 1.39(3) . . no
C808 C809 1.40(3) . . no
C809 C810 1.34(3) . . no
C810 C811 1.37(4) . . no
C806 H806 0.9500 . . no
C807 H807 0.9500 . . no
C808 H808 0.9500 . . no
C809 H809 0.9500 . . no
C810 H810 0.9500 . . no
C811 H811 0.9500 . . no
C800 C801 1.37(5) . . no
C800 C805 1.43(4) . . no
C801 C802 1.39(5) . . no
C802 C803 1.40(4) . . no
C803 C804 1.33(4) . . no
C804 C805 1.37(5) . . no
C800 H800 0.9500 . . no
C801 H801 0.9500 . . no
C802 H802 0.9500 . . no
C803 H803 0.9500 . . no
C804 H804 0.9500 . . no
C805 H805 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Ce1 O21 147.29(12) . . . yes
O11 Ce1 N13 96.79(14) . . . yes
O11 Ce1 N14 74.09(14) . . . yes
O11 Ce1 C11 65.07(15) . . . yes
O11 Ce1 C21 146.71(14) . . . yes
O21 Ce1 N13 74.65(15) . . . yes
O21 Ce1 N14 97.35(15) . . . yes
O21 Ce1 C11 147.46(16) . . . yes
O21 Ce1 C21 65.92(14) . . . yes
N13 Ce1 N14 149.88(16) . . . yes
N13 Ce1 C11 113.39(17) . . . yes
N13 Ce1 C21 91.20(15) . . . yes
N14 Ce1 C11 89.17(18) . . . yes
N14 Ce1 C21 112.35(15) . . . yes
C11 Ce1 C21 82.08(17) . . . yes
N23 Ce2 N24 111.83(19) . . . yes
N23 Ce2 C13 116.3(2) . . . yes
N23 Ce2 C31 120.03(15) . . . yes
N24 Ce2 C13 109.9(2) . . . yes
N24 Ce2 C31 102.51(19) . . . yes
C13 Ce2 C31 94.43(19) . . . yes
N33 Ce3 C23 97.39(17) . . . yes
N33 Ce3 C32 133.22(16) . . . yes
O31 Ce3 N33 120.43(15) 2_666 . . yes
N33 Ce3 C32 98.36(15) . . 2_666 yes
C23 Ce3 C32 90.60(16) . . . yes
O31 Ce3 C23 97.41(16) 2_666 . . yes
C23 Ce3 C32 163.76(15) . . 2_666 yes
O31 Ce3 C32 103.89(13) 2_666 . . yes
C32 Ce3 C32 81.49(14) . . 2_666 yes
O31 Ce3 C32 71.07(13) 2_666 . 2_666 yes
Ce1 O11 C15 125.7(4) . . . yes
Ce1 O11 Li2 87.3(4) . . . yes
C15 O11 Li2 126.2(6) . . . yes
Ce1 O21 C25 126.1(3) . . . yes
Ce1 O21 Li1 89.1(4) . . . yes
C25 O21 Li1 125.7(5) . . . yes
Ce3 O31 C35 147.0(3) 2_666 . . yes
C500 O500 C503 107.8(10) . . . yes
C500 O500 Li1 127.7(10) . . . yes
C503 O500 Li1 123.6(9) . . . yes
C507 O501 Li1 129.2(10) . . . yes
C504 O501 C507 107.7(10) . . . yes
C504 O501 Li1 123.0(8) . . . yes
C700 O700 C703 101.5(10) . . . yes
C700 O700 Li2 121.3(10) . . . yes
C703 O700 Li2 128.6(10) . . . yes
C707 O701 Li2 119.4(12) . . . yes
C704 O701 C707 100.8(13) . . . yes
C704 O701 Li2 137.0(13) . . . yes
C11 N11 C12 110.3(5) . . . yes
C11 N11 C14 127.8(5) . . . yes
C12 N11 C14 121.9(5) . . . yes
C11 N12 C13 115.4(5) . . . yes
C11 N12 C50 123.0(5) . . . yes
C13 N12 C50 121.5(5) . . . yes
Ce1 N13 C103 134.0(4) . . . yes
Ce1 N13 C100 99.8(3) . . . yes
Ce1 N13 Li1 85.7(3) . . . yes
C100 N13 C103 115.4(4) . . . yes
C100 N13 Li1 112.3(4) . . . yes
C103 N13 Li1 105.6(5) . . . yes
C106 N14 C109 114.9(4) . . . yes
C106 N14 Li2 104.6(5) . . . yes
Ce1 N14 Li2 85.0(4) . . . yes
Ce1 N14 C106 132.6(4) . . . yes
Ce1 N14 C109 101.5(3) . . . yes
C109 N14 Li2 114.7(5) . . . yes
C21 N21 C24 127.7(4) . . . yes
C21 N21 C22 109.9(4) . . . yes
C22 N21 C24 122.5(5) . . . yes
C23 N22 C60 120.7(5) . . . yes
C21 N22 C23 115.6(4) . . . yes
C21 N22 C60 123.8(5) . . . yes
Ce2 N23 C203 126.3(4) . . . yes
C200 N23 C203 114.1(5) . . . yes
Ce2 N23 C200 119.5(4) . . . yes
C206 N24 C209 118.2(6) . . . yes
Ce2 N24 C206 108.7(5) . . . yes
Ce2 N24 C209 130.6(5) . . . yes
C31 N31 C34 123.0(4) . . . yes
C31 N31 C32 114.4(4) . . . yes
C32 N31 C34 122.5(4) . . . yes
C31 N32 C70 124.9(5) . . . yes
C31 N32 C33 111.2(4) . . . yes
C33 N32 C70 123.9(5) . . . yes
C300 N33 C303 114.8(5) . . . yes
Ce3 N33 C300 121.6(4) . . . yes
Ce3 N33 C303 123.6(4) . . . yes
Ce1 C11 N11 122.3(4) . . . yes
Ce1 C11 N12 135.4(4) . . . yes
N11 C11 N12 102.1(5) . . . yes
N11 C12 C13 111.0(5) . . . yes
Ce2 C13 N12 125.7(4) . . . yes
Ce2 C13 C12 132.5(5) . . . yes
N12 C13 C12 101.2(6) . . . yes
N11 C14 C15 120.3(5) . . . yes
N11 C14 C19 117.5(6) . . . yes
C15 C14 C19 122.2(6) . . . no
O11 C15 C14 120.5(5) . . . yes
O11 C15 C16 123.1(6) . . . yes
C14 C15 C16 116.4(5) . . . no
C15 C16 C17 118.7(6) . . . no
C15 C16 C160 120.4(6) . . . no
C17 C16 C160 120.8(6) . . . no
C16 C17 C18 124.0(7) . . . no
C17 C18 C19 117.5(6) . . . no
C17 C18 C180 127.0(8) . . . no
C17 C18 C184 115.6(7) . . . no
C19 C18 C180 115.2(7) . . . no
C19 C18 C184 125.8(7) . . . no
C14 C19 C18 120.7(6) . . . no
Ce1 C21 N21 122.1(3) . . . yes
Ce1 C21 N22 135.5(4) . . . yes
N21 C21 N22 102.4(4) . . . yes
N21 C22 C23 110.4(5) . . . yes
Ce3 C23 N22 126.6(4) . . . yes
Ce3 C23 C22 131.6(4) . . . yes
N22 C23 C22 101.7(5) . . . yes
N21 C24 C25 120.9(5) . . . yes
N21 C24 C29 117.6(5) . . . yes
C25 C24 C29 121.4(6) . . . no
O21 C25 C24 120.5(5) . . . yes
O21 C25 C26 122.1(5) . . . yes
C24 C25 C26 117.4(5) . . . no
C25 C26 C27 118.8(6) . . . no
C25 C26 C260 121.2(5) . . . no
C27 C26 C260 120.0(5) . . . no
C26 C27 C28 123.5(6) . . . no
C27 C28 C29 116.9(6) . . . no
C27 C28 C280 124.4(7) . . . no
C27 C28 C284 115.2(8) . . . no
C29 C28 C280 117.6(7) . . . no
C29 C28 C284 125.7(9) . . . no
C24 C29 C28 121.9(6) . . . no
Ce2 C31 N31 127.6(4) . . . yes
Ce2 C31 N32 127.9(3) . . . yes
N31 C31 N32 102.6(4) . . . yes
Ce3 C32 N31 139.1(3) . . . yes
Ce3 C32 C33 108.7(4) . . . yes
Ce3 C32 Ce3 98.51(14) . . 2_666 yes
N31 C32 C33 101.4(4) . . . yes
Ce3 C32 N31 101.9(3) 2_666 . . yes
Ce3 C32 C33 101.7(3) 2_666 . . yes
N32 C33 C32 110.3(5) . . . yes
N31 C34 C35 117.9(5) . . . yes
N31 C34 C39 120.1(4) . . . yes
C35 C34 C39 122.0(5) . . . no
O31 C35 C34 119.4(5) . . . yes
O31 C35 C36 123.0(4) . . . yes
C34 C35 C36 117.6(5) . . . no
C35 C36 C37 118.1(5) . . . no
C35 C36 C360 119.9(5) . . . no
C37 C36 C360 122.0(5) . . . no
C36 C37 C38 124.3(5) . . . no
C37 C38 C39 116.9(5) . . . no
C37 C38 C380 122.5(5) . . . no
C39 C38 C380 120.6(4) . . . no
C34 C39 C38 120.9(4) . . . no
N13 C100 C101 114.0(5) . . . yes
N13 C100 C102 115.0(5) . . . yes
C101 C100 C102 109.3(5) . . . no
N13 C103 C104 115.7(5) . . . yes
N13 C103 C105 109.1(5) . . . yes
C104 C103 C105 107.9(5) . . . no
N14 C106 C107 108.5(5) . . . yes
N14 C106 C108 115.2(6) . . . yes
C107 C106 C108 108.7(5) . . . no
N14 C109 C110 116.7(5) . . . yes
N14 C109 C111 113.6(5) . . . yes
C110 C109 C111 109.7(5) . . . no
C16 C160 C161 109.6(7) . . . no
C16 C160 C162 111.9(6) . . . no
C16 C160 C163 109.9(5) . . . no
C161 C160 C162 107.4(6) . . . no
C161 C160 C163 111.0(6) . . . no
C162 C160 C163 107.0(7) . . . no
C18 C180 C181 116.8(10) . . . no
C18 C180 C182 106.0(10) . . . no
C18 C180 C183 109.3(10) . . . no
C181 C180 C182 108.1(12) . . . no
C181 C180 C183 107.1(11) . . . no
C182 C180 C183 109.6(11) . . . no
C185 C184 C186 108.5(12) . . . no
C185 C184 C187 107.3(11) . . . no
C186 C184 C187 109.4(12) . . . no
C18 C184 C187 116.0(11) . . . no
C18 C184 C185 107.7(11) . . . no
C18 C184 C186 107.7(9) . . . no
C201 C200 C202 108.9(6) . . . no
N23 C200 C201 114.9(6) . . . yes
N23 C200 C202 108.8(6) . . . yes
N23 C203 C204 109.5(6) . . . yes
C204 C203 C205 107.7(6) . . . no
N23 C203 C205 114.4(6) . . . yes
N24 C206 C207 118.1(8) . . . yes
C207 C206 C208 107.7(8) . . . no
N24 C206 C208 114.7(8) . . . yes
C210 C209 C211 108.0(8) . . . no
N24 C209 C211 108.0(7) . . . yes
N24 C209 C210 114.3(7) . . . yes
C26 C260 C263 109.3(5) . . . no
C26 C260 C261 112.6(5) . . . no
C26 C260 C262 110.4(5) . . . no
C262 C260 C263 110.9(5) . . . no
C261 C260 C262 107.2(6) . . . no
C261 C260 C263 106.5(5) . . . no
C28 C280 C281 105.6(10) . . . no
C282 C280 C283 108.5(10) . . . no
C28 C280 C283 110.4(10) . . . no
C281 C280 C282 109.9(11) . . . no
C28 C280 C282 115.2(10) . . . no
C281 C280 C283 107.0(11) . . . no
C28 C284 C286 99.2(11) . . . no
C28 C284 C287 120.2(11) . . . no
C28 C284 C285 111.5(14) . . . no
C285 C284 C287 107.1(13) . . . no
C286 C284 C287 108.5(13) . . . no
C285 C284 C286 109.9(13) . . . no
N33 C300 C301 113.7(6) . . . yes
N33 C300 C302 108.9(6) . . . yes
C301 C300 C302 109.4(6) . . . no
C304 C303 C305 110.1(5) . . . no
N33 C303 C304 107.9(5) . . . yes
N33 C303 C305 112.9(5) . . . yes
C36 C360 C363 110.3(5) . . . no
C361 C360 C362 108.1(5) . . . no
C361 C360 C363 109.7(5) . . . no
C36 C360 C362 111.9(5) . . . no
C36 C360 C361 108.9(5) . . . no
C362 C360 C363 107.9(5) . . . no
C381 C380 C383 108.1(6) . . . no
C382 C380 C383 109.5(5) . . . no
C381 C380 C382 108.6(5) . . . no
C38 C380 C381 112.5(5) . . . no
C38 C380 C382 108.7(5) . . . no
C38 C380 C383 109.4(5) . . . no
O500 C500 C501 102.5(11) . . . yes
C500 C501 C502 97.8(9) . . . no
C501 C502 C503 87.9(8) . . . no
O500 C503 C502 104.2(9) . . . yes
O501 C504 C505 102.5(9) . . . yes
C504 C505 C506 97.7(8) . . . no
C505 C506 C507 87.8(9) . . . no
O501 C507 C506 104.1(12) . . . yes
O700 C700 C701 106.8(11) . . . yes
C700 C701 C702 107.3(11) . . . no
C701 C702 C703 91.2(10) . . . no
O700 C703 C702 118.8(11) . . . yes
O701 C704 C705 107.7(14) . . . yes
C704 C705 C706 110.1(14) . . . no
C705 C706 C707 93.9(13) . . . no
O701 C707 C706 120.0(17) . . . yes
N11 C12 H12 125.00 . . . no
C13 C12 H12 124.00 . . . no
C16 C17 H17 118.00 . . . no
C18 C17 H17 118.00 . . . no
C14 C19 H19 120.00 . . . no
C18 C19 H19 120.00 . . . no
C23 C22 H22 125.00 . . . no
N21 C22 H22 125.00 . . . no
C28 C27 H27 118.00 . . . no
C26 C27 H27 118.00 . . . no
C24 C29 H29 119.00 . . . no
C28 C29 H29 119.00 . . . no
C32 C33 H33 125.00 . . . no
N32 C33 H33 125.00 . . . no
C36 C37 H37 118.00 . . . no
C38 C37 H37 118.00 . . . no
C34 C39 H39 120.00 . . . no
C38 C39 H39 120.00 . . . no
H50A C50 H50B 109.00 . . . no
H50A C50 H50C 109.00 . . . no
H50B C50 H50C 109.00 . . . no
N12 C50 H50A 109.00 . . . no
N12 C50 H50B 109.00 . . . no
N12 C50 H50C 110.00 . . . no
N22 C60 H60C 109.00 . . . no
N22 C60 H60A 109.00 . . . no
N22 C60 H60B 109.00 . . . no
H60B C60 H60C 110.00 . . . no
H60A C60 H60B 109.00 . . . no
H60A C60 H60C 110.00 . . . no
N32 C70 H70A 109.00 . . . no
H70B C70 H70C 109.00 . . . no
N32 C70 H70C 109.00 . . . no
H70A C70 H70B 109.00 . . . no
N32 C70 H70B 110.00 . . . no
H70A C70 H70C 109.00 . . . no
C101 C100 H100 106.00 . . . no
C102 C100 H100 106.00 . . . no
N13 C100 H100 106.00 . . . no
H01B C101 H01C 109.00 . . . no
C100 C101 H01C 110.00 . . . no
C100 C101 H01A 109.00 . . . no
C100 C101 H01B 109.00 . . . no
H01A C101 H01B 109.00 . . . no
H01A C101 H01C 109.00 . . . no
C100 C102 H02A 109.00 . . . no
H02B C102 H02C 109.00 . . . no
C100 C102 H02C 109.00 . . . no
H02A C102 H02B 110.00 . . . no
C100 C102 H02B 109.00 . . . no
H02A C102 H02C 110.00 . . . no
C104 C103 H103 108.00 . . . no
N13 C103 H103 108.00 . . . no
C105 C103 H103 108.00 . . . no
C103 C104 H04B 110.00 . . . no
C103 C104 H04A 109.00 . . . no
C103 C104 H04C 109.00 . . . no
H04A C104 H04B 110.00 . . . no
H04A C104 H04C 109.00 . . . no
H04B C104 H04C 109.00 . . . no
C103 C105 H05A 109.00 . . . no
C103 C105 H05B 110.00 . . . no
C103 C105 H05C 109.00 . . . no
H05A C105 H05B 110.00 . . . no
H05A C105 H05C 109.00 . . . no
H05B C105 H05C 109.00 . . . no
C108 C106 H106 108.00 . . . no
C107 C106 H106 108.00 . . . no
N14 C106 H106 108.00 . . . no
C106 C107 H07B 109.00 . . . no
C106 C107 H07A 110.00 . . . no
H07A C107 H07B 109.00 . . . no
H07A C107 H07C 110.00 . . . no
C106 C107 H07C 109.00 . . . no
H07B C107 H07C 109.00 . . . no
C106 C108 H08B 110.00 . . . no
C106 C108 H08C 110.00 . . . no
C106 C108 H08A 110.00 . . . no
H08A C108 H08B 109.00 . . . no
H08A C108 H08C 109.00 . . . no
H08B C108 H08C 109.00 . . . no
C111 C109 H109 105.00 . . . no
C110 C109 H109 105.00 . . . no
N14 C109 H109 105.00 . . . no
C109 C110 H10C 109.00 . . . no
C109 C110 H10B 110.00 . . . no
C109 C110 H10A 109.00 . . . no
H10B C110 H10C 109.00 . . . no
H10A C110 H10B 110.00 . . . no
H10A C110 H10C 109.00 . . . no
H11A C111 H11B 109.00 . . . no
C109 C111 H11A 110.00 . . . no
C109 C111 H11B 109.00 . . . no
C109 C111 H11C 110.00 . . . no
H11A C111 H11C 109.00 . . . no
H11B C111 H11C 109.00 . . . no
H61B C161 H61C 110.00 . . . no
H61A C161 H61B 109.00 . . . no
H61A C161 H61C 110.00 . . . no
C160 C161 H61A 109.00 . . . no
C160 C161 H61B 109.00 . . . no
C160 C161 H61C 109.00 . . . no
H62B C162 H62C 109.00 . . . no
C160 C162 H62C 109.00 . . . no
C160 C162 H62A 109.00 . . . no
C160 C162 H62B 109.00 . . . no
H62A C162 H62B 109.00 . . . no
H62A C162 H62C 110.00 . . . no
C160 C163 H63A 109.00 . . . no
H63B C163 H63C 110.00 . . . no
C160 C163 H63C 109.00 . . . no
H63A C163 H63B 110.00 . . . no
C160 C163 H63B 110.00 . . . no
H63A C163 H63C 109.00 . . . no
H81A C181 H81C 110.00 . . . no
H81B C181 H81C 109.00 . . . no
H81A C181 H81B 110.00 . . . no
C180 C181 H81A 109.00 . . . no
C180 C181 H81B 109.00 . . . no
C180 C181 H81C 109.00 . . . no
C180 C182 H82B 109.00 . . . no
C180 C182 H82C 110.00 . . . no
H82A C182 H82B 110.00 . . . no
H82A C182 H82C 110.00 . . . no
H82B C182 H82C 109.00 . . . no
C180 C182 H82A 109.00 . . . no
C180 C183 H83A 109.00 . . . no
H83B C183 H83C 109.00 . . . no
C180 C183 H83C 109.00 . . . no
H83A C183 H83B 110.00 . . . no
C180 C183 H83B 109.00 . . . no
H83A C183 H83C 110.00 . . . no
H85B C185 H85C 109.00 . . . no
H85A C185 H85B 109.00 . . . no
H85A C185 H85C 109.00 . . . no
C184 C185 H85B 109.00 . . . no
C184 C185 H85C 109.00 . . . no
C184 C185 H85A 110.00 . . . no
C184 C186 H86A 109.00 . . . no
H86A C186 H86B 109.00 . . . no
C184 C186 H86B 109.00 . . . no
C184 C186 H86C 109.00 . . . no
H86B C186 H86C 109.00 . . . no
H86A C186 H86C 110.00 . . . no
H87B C187 H87C 109.00 . . . no
C184 C187 H87B 109.00 . . . no
C184 C187 H87C 109.00 . . . no
H87A C187 H87C 110.00 . . . no
C184 C187 H87A 109.00 . . . no
H87A C187 H87B 109.00 . . . no
N23 C200 H200 108.00 . . . no
C202 C200 H200 108.00 . . . no
C201 C200 H200 108.00 . . . no
C200 C201 H01D 109.00 . . . no
C200 C201 H01F 109.00 . . . no
H01E C201 H01F 110.00 . . . no
C200 C201 H01E 109.00 . . . no
H01D C201 H01F 109.00 . . . no
H01D C201 H01E 110.00 . . . no
C200 C202 H02E 109.00 . . . no
C200 C202 H02D 109.00 . . . no
H02E C202 H02F 109.00 . . . no
H02D C202 H02F 109.00 . . . no
H02D C202 H02E 110.00 . . . no
C200 C202 H02F 109.00 . . . no
C204 C203 H203 108.00 . . . no
C205 C203 H203 108.00 . . . no
N23 C203 H203 108.00 . . . no
C203 C204 H04F 110.00 . . . no
C203 C204 H04D 109.00 . . . no
H04E C204 H04F 110.00 . . . no
H04D C204 H04E 109.00 . . . no
C203 C204 H04E 109.00 . . . no
H04D C204 H04F 110.00 . . . no
H05D C205 H05F 109.00 . . . no
C203 C205 H05F 109.00 . . . no
C203 C205 H05D 109.00 . . . no
C203 C205 H05E 109.00 . . . no
H05D C205 H05E 109.00 . . . no
H05E C205 H05F 109.00 . . . no
C207 C206 H206 105.00 . . . no
N24 C206 H206 105.00 . . . no
C208 C206 H206 105.00 . . . no
C206 C207 H07E 110.00 . . . no
H07D C207 H07F 109.00 . . . no
C206 C207 H07D 109.00 . . . no
C206 C207 H07F 109.00 . . . no
H07D C207 H07E 109.00 . . . no
H07E C207 H07F 109.00 . . . no
C206 C208 H08F 110.00 . . . no
C206 C208 H08E 110.00 . . . no
H08D C208 H08F 109.00 . . . no
H08D C208 H08E 109.00 . . . no
H08E C208 H08F 109.00 . . . no
C206 C208 H08D 110.00 . . . no
N24 C209 H209 109.00 . . . no
C210 C209 H209 109.00 . . . no
C211 C209 H209 109.00 . . . no
C209 C210 H10D 109.00 . . . no
H10D C210 H10E 109.00 . . . no
C209 C210 H10F 109.00 . . . no
H10E C210 H10F 109.00 . . . no
H10D C210 H10F 110.00 . . . no
C209 C210 H10E 109.00 . . . no
C209 C211 H11D 109.00 . . . no
H11D C211 H11E 110.00 . . . no
H11D C211 H11F 110.00 . . . no
C209 C211 H11E 110.00 . . . no
C209 C211 H11F 109.00 . . . no
H11E C211 H11F 109.00 . . . no
H61E C261 H61F 109.00 . . . no
C260 C261 H61E 109.00 . . . no
H61D C261 H61F 110.00 . . . no
H61D C261 H61E 109.00 . . . no
C260 C261 H61F 109.00 . . . no
C260 C261 H61D 109.00 . . . no
C260 C262 H62D 109.00 . . . no
C260 C262 H62F 109.00 . . . no
H62E C262 H62F 110.00 . . . no
C260 C262 H62E 109.00 . . . no
H62D C262 H62F 109.00 . . . no
H62D C262 H62E 109.00 . . . no
C260 C263 H63E 109.00 . . . no
C260 C263 H63D 109.00 . . . no
H63E C263 H63F 110.00 . . . no
H63D C263 H63F 110.00 . . . no
C260 C263 H63F 109.00 . . . no
H63D C263 H63E 109.00 . . . no
C280 C281 H81E 110.00 . . . no
C280 C281 H81D 110.00 . . . no
H81D C281 H81F 109.00 . . . no
C280 C281 H81F 110.00 . . . no
H81D C281 H81E 109.00 . . . no
H81E C281 H81F 109.00 . . . no
C280 C282 H82F 109.00 . . . no
C280 C282 H82D 109.00 . . . no
C280 C282 H82E 109.00 . . . no
H82D C282 H82E 109.00 . . . no
H82D C282 H82F 110.00 . . . no
H82E C282 H82F 110.00 . . . no
H83E C283 H83F 109.00 . . . no
C280 C283 H83F 110.00 . . . no
C280 C283 H83E 110.00 . . . no
H83D C283 H83E 109.00 . . . no
H83D C283 H83F 109.00 . . . no
C280 C283 H83D 110.00 . . . no
C284 C285 H85D 109.00 . . . no
H85E C285 H85F 109.00 . . . no
H85D C285 H85F 109.00 . . . no
H85D C285 H85E 109.00 . . . no
C284 C285 H85F 109.00 . . . no
C284 C285 H85E 109.00 . . . no
C284 C286 H86F 109.00 . . . no
C284 C286 H86E 109.00 . . . no
H86E C286 H86F 110.00 . . . no
C284 C286 H86D 109.00 . . . no
H86D C286 H86F 110.00 . . . no
H86D C286 H86E 109.00 . . . no
C284 C287 H87F 109.00 . . . no
C284 C287 H87E 109.00 . . . no
H87E C287 H87F 109.00 . . . no
H87D C287 H87F 110.00 . . . no
C284 C287 H87D 109.00 . . . no
H87D C287 H87E 110.00 . . . no
N33 C300 H300 108.00 . . . no
C302 C300 H300 108.00 . . . no
C301 C300 H300 108.00 . . . no
C300 C301 H01G 110.00 . . . no
C300 C301 H01I 109.00 . . . no
H01H C301 H01I 109.00 . . . no
H01G C301 H01H 109.00 . . . no
H01G C301 H01I 110.00 . . . no
C300 C301 H01H 109.00 . . . no
H02G C302 H02H 109.00 . . . no
C300 C302 H02G 109.00 . . . no
H02G C302 H02I 109.00 . . . no
H02H C302 H02I 110.00 . . . no
C300 C302 H02I 110.00 . . . no
C300 C302 H02H 110.00 . . . no
C304 C303 H303 109.00 . . . no
N33 C303 H303 109.00 . . . no
C305 C303 H303 109.00 . . . no
H04G C304 H04I 109.00 . . . no
H04H C304 H04I 110.00 . . . no
C303 C304 H04H 110.00 . . . no
H04G C304 H04H 109.00 . . . no
C303 C304 H04G 109.00 . . . no
C303 C304 H04I 109.00 . . . no
C303 C305 H05G 110.00 . . . no
C303 C305 H05H 109.00 . . . no
C303 C305 H05I 109.00 . . . no
H05G C305 H05H 109.00 . . . no
H05H C305 H05I 109.00 . . . no
H05G C305 H05I 110.00 . . . no
H61G C361 H61I 109.00 . . . no
C360 C361 H61I 110.00 . . . no
H61G C361 H61H 109.00 . . . no
C360 C361 H61G 109.00 . . . no
C360 C361 H61H 110.00 . . . no
H61H C361 H61I 109.00 . . . no
C360 C362 H62G 110.00 . . . no
H62H C362 H62I 109.00 . . . no
C360 C362 H62H 109.00 . . . no
C360 C362 H62I 109.00 . . . no
H62G C362 H62H 110.00 . . . no
H62G C362 H62I 109.00 . . . no
H63G C363 H63H 109.00 . . . no
C360 C363 H63G 109.00 . . . no
H63G C363 H63I 110.00 . . . no
H63H C363 H63I 109.00 . . . no
C360 C363 H63I 109.00 . . . no
C360 C363 H63H 110.00 . . . no
C380 C381 H81I 109.00 . . . no
C380 C381 H81H 110.00 . . . no
H81H C381 H81I 109.00 . . . no
H81G C381 H81H 110.00 . . . no
H81G C381 H81I 109.00 . . . no
C380 C381 H81G 109.00 . . . no
H82G C382 H82I 109.00 . . . no
C380 C382 H82G 109.00 . . . no
H82G C382 H82H 110.00 . . . no
C380 C382 H82I 109.00 . . . no
C380 C382 H82H 109.00 . . . no
H82H C382 H82I 109.00 . . . no
H83G C383 H83I 110.00 . . . no
C380 C383 H83I 109.00 . . . no
C380 C383 H83H 109.00 . . . no
H83G C383 H83H 109.00 . . . no
C380 C383 H83G 109.00 . . . no
H83H C383 H83I 110.00 . . . no
O500 C500 H50E 111.00 . . . no
O500 C500 H50D 111.00 . . . no
C501 C500 H50E 111.00 . . . no
H50D C500 H50E 109.00 . . . no
C501 C500 H50D 111.00 . . . no
C500 C501 H51A 112.00 . . . no
H51A C501 H51B 110.00 . . . no
C502 C501 H51B 112.00 . . . no
C500 C501 H51B 112.00 . . . no
C502 C501 H51A 112.00 . . . no
C503 C502 H52A 114.00 . . . no
C501 C502 H52B 114.00 . . . no
C501 C502 H52A 114.00 . . . no
C503 C502 H52B 114.00 . . . no
H52A C502 H52B 111.00 . . . no
C502 C503 H53A 111.00 . . . no
C502 C503 H53B 111.00 . . . no
H53A C503 H53B 109.00 . . . no
O500 C503 H53B 111.00 . . . no
O500 C503 H53A 111.00 . . . no
O501 C504 H54B 111.00 . . . no
H54A C504 H54B 109.00 . . . no
O501 C504 H54A 111.00 . . . no
C505 C504 H54B 111.00 . . . no
C505 C504 H54A 111.00 . . . no
C506 C505 H55B 112.00 . . . no
H55A C505 H55B 110.00 . . . no
C506 C505 H55A 112.00 . . . no
C504 C505 H55A 112.00 . . . no
C504 C505 H55B 112.00 . . . no
C505 C506 H56B 114.00 . . . no
C505 C506 H56A 114.00 . . . no
C507 C506 H56B 114.00 . . . no
H56A C506 H56B 111.00 . . . no
C507 C506 H56A 114.00 . . . no
O501 C507 H57A 111.00 . . . no
C506 C507 H57A 111.00 . . . no
H57A C507 H57B 109.00 . . . no
O501 C507 H57B 111.00 . . . no
C506 C507 H57B 111.00 . . . no
O700 C700 H70D 110.00 . . . no
O700 C700 H70E 110.00 . . . no
C701 C700 H70E 110.00 . . . no
H70D C700 H70E 109.00 . . . no
C701 C700 H70D 110.00 . . . no
H71A C701 H71B 108.00 . . . no
C700 C701 H71B 110.00 . . . no
C702 C701 H71A 110.00 . . . no
C700 C701 H71A 110.00 . . . no
C702 C701 H71B 110.00 . . . no
H72A C702 H72B 111.00 . . . no
C703 C702 H72A 113.00 . . . no
C703 C702 H72B 113.00 . . . no
C701 C702 H72B 113.00 . . . no
C701 C702 H72A 113.00 . . . no
O700 C703 H73A 108.00 . . . no
O700 C703 H73B 108.00 . . . no
C702 C703 H73B 108.00 . . . no
H73A C703 H73B 107.00 . . . no
C702 C703 H73A 108.00 . . . no
O701 C704 H74B 110.00 . . . no
C705 C704 H74A 110.00 . . . no
O701 C704 H74A 110.00 . . . no
H74A C704 H74B 109.00 . . . no
C705 C704 H74B 110.00 . . . no
C704 C705 H75B 110.00 . . . no
C704 C705 H75A 110.00 . . . no
C706 C705 H75A 110.00 . . . no
C706 C705 H75B 110.00 . . . no
H75A C705 H75B 108.00 . . . no
C707 C706 H76B 113.00 . . . no
H76A C706 H76B 110.00 . . . no
C707 C706 H76A 113.00 . . . no
C705 C706 H76A 113.00 . . . no
C705 C706 H76B 113.00 . . . no
O701 C707 H77A 107.00 . . . no
C706 C707 H77B 107.00 . . . no
O701 C707 H77B 107.00 . . . no
C706 C707 H77A 107.00 . . . no
H77A C707 H77B 107.00 . . . no
C807 C806 C811 118(2) . . . no
C806 C807 C808 121(3) . . . no
C807 C808 C809 118(2) . . . no
C808 C809 C810 122(2) . . . no
C809 C810 C811 120(2) . . . no
C806 C811 C810 120(2) . . . no
O21 Li1 O500 122.3(9) . . . yes
O21 Li1 N13 97.3(5) . . . yes
O21 Li1 O501 121.1(9) . . . yes
O500 Li1 N13 140.4(9) . . . yes
O501 Li1 N13 141.1(9) . . . yes
O11 Li2 N14 99.3(7) . . . yes
O701 Li2 N14 136.2(8) . . . yes
O11 Li2 O701 124.0(8) . . . yes
O700 Li2 N14 142.9(8) . . . yes
O11 Li2 O700 116.5(8) . . . yes
C807 C806 H806 121.00 . . . no
C811 C806 H806 121.00 . . . no
C806 C807 H807 119.00 . . . no
C808 C807 H807 120.00 . . . no
C807 C808 H808 121.00 . . . no
C809 C808 H808 121.00 . . . no
C808 C809 H809 119.00 . . . no
C810 C809 H809 119.00 . . . no
C809 C810 H810 120.00 . . . no
C811 C810 H810 120.00 . . . no
C806 C811 H811 120.00 . . . no
C810 C811 H811 120.00 . . . no
C801 C800 C805 118(3) . . . no
C800 C801 C802 120(3) . . . no
C801 C802 C803 118(3) . . . no
C802 C803 C804 122(3) . . . no
C803 C804 C805 120(3) . . . no
C800 C805 C804 120(3) . . . no
C801 C800 H800 121.00 . . . no
C805 C800 H800 121.00 . . . no
C800 C801 H801 119.00 . . . no
C802 C801 H801 120.00 . . . no
C801 C802 H802 121.00 . . . no
C803 C802 H802 121.00 . . . no
C802 C803 H803 119.00 . . . no
C804 C803 H803 119.00 . . . no
C803 C804 H804 120.00 . . . no
C805 C804 H804 120.00 . . . no
C800 C805 H805 120.00 . . . no
C804 C805 H805 120.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Ce1 O11 C15 121.2(5) . . . . no
O21 Ce1 O11 Li2 -105.0(5) . . . . no
N13 Ce1 O11 C15 49.1(5) . . . . no
N13 Ce1 O11 Li2 -177.0(5) . . . . no
N14 Ce1 O11 C15 -160.2(5) . . . . no
N14 Ce1 O11 Li2 -26.4(5) . . . . no
C11 Ce1 O11 C15 -63.6(5) . . . . no
C11 Ce1 O11 Li2 70.3(5) . . . . no
C21 Ce1 O11 C15 -53.6(6) . . . . no
C21 Ce1 O11 Li2 80.3(5) . . . . no
O11 Ce1 O21 C25 120.5(4) . . . . no
O11 Ce1 O21 Li1 -104.1(4) . . . . no
N13 Ce1 O21 C25 -161.0(5) . . . . no
N13 Ce1 O21 Li1 -25.7(4) . . . . no
N14 Ce1 O21 C25 48.6(4) . . . . no
N14 Ce1 O21 Li1 -176.0(4) . . . . no
C11 Ce1 O21 C25 -51.5(5) . . . . no
C11 Ce1 O21 Li1 83.9(4) . . . . no
C21 Ce1 O21 C25 -62.6(4) . . . . no
C21 Ce1 O21 Li1 72.7(4) . . . . no
O11 Ce1 N13 C100 -77.2(3) . . . . no
O11 Ce1 N13 C103 63.3(5) . . . . no
O11 Ce1 N13 Li1 170.9(3) . . . . no
O21 Ce1 N13 C100 135.1(3) . . . . no
O21 Ce1 N13 C103 -84.5(5) . . . . no
O21 Ce1 N13 Li1 23.2(3) . . . . no
N14 Ce1 N13 C100 -147.0(3) . . . . no
N14 Ce1 N13 C103 -6.6(7) . . . . no
N14 Ce1 N13 Li1 101.1(4) . . . . no
C11 Ce1 N13 C100 -11.4(4) . . . . no
C11 Ce1 N13 C103 129.0(5) . . . . no
C11 Ce1 N13 Li1 -123.3(3) . . . . no
C21 Ce1 N13 C100 70.5(3) . . . . no
C21 Ce1 N13 C103 -149.1(5) . . . . no
C21 Ce1 N13 Li1 -41.4(3) . . . . no
O11 Ce1 N14 C106 -81.7(5) . . . . no
O11 Ce1 N14 C109 137.8(4) . . . . no
O11 Ce1 N14 Li2 23.6(4) . . . . no
O21 Ce1 N14 C106 66.1(5) . . . . no
O21 Ce1 N14 C109 -74.4(3) . . . . no
O21 Ce1 N14 Li2 171.3(4) . . . . no
N13 Ce1 N14 C106 -5.9(7) . . . . no
N13 Ce1 N14 C109 -146.4(3) . . . . no
N13 Ce1 N14 Li2 99.3(5) . . . . no
C11 Ce1 N14 C106 -145.9(5) . . . . no
C11 Ce1 N14 C109 73.6(3) . . . . no
C11 Ce1 N14 Li2 -40.7(4) . . . . no
C21 Ce1 N14 C106 133.0(5) . . . . no
C21 Ce1 N14 C109 -7.5(4) . . . . no
C21 Ce1 N14 Li2 -121.8(4) . . . . no
O11 Ce1 C11 N11 33.5(4) . . . . no
O11 Ce1 C11 N12 -151.2(6) . . . . no
O21 Ce1 C11 N11 -151.3(4) . . . . no
O21 Ce1 C11 N12 24.0(8) . . . . no
N13 Ce1 C11 N11 -53.1(5) . . . . no
N13 Ce1 C11 N12 122.2(6) . . . . no
N14 Ce1 C11 N11 106.3(5) . . . . no
N14 Ce1 C11 N12 -78.4(6) . . . . no
C21 Ce1 C11 N11 -141.0(5) . . . . no
C21 Ce1 C11 N12 34.3(6) . . . . no
O11 Ce1 C21 N21 -149.9(4) . . . . no
O11 Ce1 C21 N22 30.4(7) . . . . no
O21 Ce1 C21 N21 33.2(4) . . . . no
O21 Ce1 C21 N22 -146.5(5) . . . . no
N13 Ce1 C21 N21 105.8(4) . . . . no
N13 Ce1 C21 N22 -73.9(5) . . . . no
N14 Ce1 C21 N21 -55.0(5) . . . . no
N14 Ce1 C21 N22 125.4(5) . . . . no
C11 Ce1 C21 N21 -140.8(4) . . . . no
C11 Ce1 C21 N22 39.6(5) . . . . no
N24 Ce2 N23 C200 79.0(5) . . . . no
N24 Ce2 N23 C203 -98.0(5) . . . . no
C13 Ce2 N23 C200 -48.4(5) . . . . no
C13 Ce2 N23 C203 134.7(5) . . . . no
C31 Ce2 N23 C200 -161.0(4) . . . . no
C31 Ce2 N23 C203 22.1(6) . . . . no
N23 Ce2 N24 C206 -119.8(5) . . . . no
N23 Ce2 N24 C209 41.3(7) . . . . no
C13 Ce2 N24 C206 10.9(5) . . . . no
C13 Ce2 N24 C209 172.0(6) . . . . no
C31 Ce2 N24 C206 110.3(5) . . . . no
C31 Ce2 N24 C209 -88.6(6) . . . . no
N23 Ce2 C13 N12 -157.4(5) . . . . no
N23 Ce2 C13 C12 11.9(7) . . . . no
N24 Ce2 C13 N12 74.3(5) . . . . no
N24 Ce2 C13 C12 -116.3(6) . . . . no
C31 Ce2 C13 N12 -30.7(5) . . . . no
C31 Ce2 C13 C12 138.7(6) . . . . no
N23 Ce2 C31 N31 47.9(5) . . . . no
N23 Ce2 C31 N32 -150.5(5) . . . . no
N24 Ce2 C31 N31 172.5(4) . . . . no
N24 Ce2 C31 N32 -25.9(5) . . . . no
C13 Ce2 C31 N31 -76.0(4) . . . . no
C13 Ce2 C31 N32 85.6(5) . . . . no
C23 Ce3 N33 C300 79.3(4) . . . . no
C23 Ce3 N33 C303 -100.2(4) . . . . no
C32 Ce3 N33 C300 177.1(4) . . . . no
C32 Ce3 N33 C303 -2.3(5) . . . . no
O31 Ce3 N33 C300 -23.9(5) 2_666 . . . no
O31 Ce3 N33 C303 156.7(4) 2_666 . . . no
C32 Ce3 N33 C300 -96.8(4) 2_666 . . . no
C32 Ce3 N33 C303 83.8(4) 2_666 . . . no
N33 Ce3 C23 N22 72.7(5) . . . . no
N33 Ce3 C23 C22 -105.5(6) . . . . no
C32 Ce3 C23 N22 -61.1(4) . . . . no
C32 Ce3 C23 C22 120.7(5) . . . . no
O31 Ce3 C23 N22 -165.2(4) 2_666 . . . no
O31 Ce3 C23 C22 16.6(6) 2_666 . . . no
N33 Ce3 C32 N31 -25.8(6) . . . . no
N33 Ce3 C32 C33 -161.0(3) . . . . no
N33 Ce3 C32 Ce3 93.5(2) . . . 2_666 no
C23 Ce3 C32 N31 74.9(5) . . . . no
C23 Ce3 C32 C33 -60.3(3) . . . . no
C23 Ce3 C32 Ce3 -165.77(16) . . . 2_666 no
O31 Ce3 C32 N31 172.7(5) 2_666 . . . no
O31 Ce3 C32 C33 37.5(3) 2_666 . . . no
O31 Ce3 C32 Ce3 -67.98(15) 2_666 . . 2_666 no
C32 Ce3 C32 N31 -119.3(5) 2_666 . . . no
C32 Ce3 C32 C33 105.5(3) 2_666 . . . no
C32 Ce3 C32 Ce3 0.00(12) 2_666 . . 2_666 no
N33 Ce3 O31 C35 -94.1(6) . . 2_666 2_666 no
C23 Ce3 O31 C35 162.8(6) . . 2_666 2_666 no
C32 Ce3 O31 C35 70.3(6) . . 2_666 2_666 no
N33 Ce3 C32 Ce3 -132.67(16) . . 2_666 2_666 no
N33 Ce3 C32 N31 83.0(3) . . 2_666 2_666 no
N33 Ce3 C32 C33 -21.4(4) . . 2_666 2_666 no
C32 Ce3 C32 Ce3 0.00(13) . . 2_666 2_666 no
C32 Ce3 C32 N31 -144.3(3) . . 2_666 2_666 no
C32 Ce3 C32 C33 111.2(3) . . 2_666 2_666 no
Ce1 O11 C15 C14 56.3(8) . . . . no
Ce1 O11 C15 C16 -123.8(6) . . . . no
Li2 O11 C15 C14 -60.6(9) . . . . no
Li2 O11 C15 C16 119.3(8) . . . . no
Ce1 O11 Li2 N14 30.8(4) . . . . no
Ce1 O11 Li2 O700 -159.0(8) . . . . no
C15 O11 Li2 O700 -25.5(11) . . . . no
C15 O11 Li2 N14 164.3(5) . . . . no
Ce1 O21 C25 C24 56.0(7) . . . . no
Ce1 O21 Li1 N13 29.6(4) . . . . no
C25 O21 Li1 N13 165.2(4) . . . . no
Li1 O21 C25 C26 115.5(7) . . . . no
Ce1 O21 C25 C26 -124.4(5) . . . . no
Li1 O21 C25 C24 -64.0(8) . . . . no
Ce1 O21 Li1 O500 -152.1(7) . . . . no
C25 O21 Li1 O500 -16.4(10) . . . . no
Ce3 O31 C35 C36 154.0(5) 2_666 . . . no
Ce3 O31 C35 C34 -26.1(9) 2_666 . . . no
Li1 O500 C500 C501 -158.0(16) . . . . no
C500 O500 Li1 O21 129.7(17) . . . . no
C503 O500 C500 C501 10.7(17) . . . . no
C503 O500 Li1 N13 140.0(15) . . . . no
C503 O500 Li1 O21 -37.4(19) . . . . no
C500 O500 Li1 N13 -53(2) . . . . no
Li1 O500 C503 C502 -162.7(13) . . . . no
C500 O500 C503 C502 28.0(17) . . . . no
C700 O700 Li2 N14 -82.1(17) . . . . no
C700 O700 C703 C702 24.8(16) . . . . no
Li2 O700 C703 C702 172.1(11) . . . . no
Li2 O700 C700 C701 -148.0(11) . . . . no
C703 O700 Li2 N14 136.3(14) . . . . no
C703 O700 C700 C701 2.3(14) . . . . no
C700 O700 Li2 O11 114.0(11) . . . . no
C703 O700 Li2 O11 -27.6(17) . . . . no
C11 N11 C12 C13 -1.0(7) . . . . no
C14 N11 C11 Ce1 -0.1(8) . . . . no
C14 N11 C11 N12 -176.7(5) . . . . no
C14 N11 C12 C13 177.2(5) . . . . no
C11 N11 C14 C15 -36.7(9) . . . . no
C11 N11 C14 C19 145.8(6) . . . . no
C12 N11 C14 C15 145.4(6) . . . . no
C12 N11 C14 C19 -32.1(8) . . . . no
C12 N11 C11 Ce1 178.0(4) . . . . no
C12 N11 C11 N12 1.4(6) . . . . no
C50 N12 C13 C12 179.3(5) . . . . no
C50 N12 C11 Ce1 4.2(9) . . . . no
C50 N12 C11 N11 -179.9(5) . . . . no
C13 N12 C11 N11 -1.4(7) . . . . no
C50 N12 C13 Ce2 -8.6(8) . . . . no
C11 N12 C13 C12 0.9(7) . . . . no
C13 N12 C11 Ce1 -177.4(5) . . . . no
C11 N12 C13 Ce2 172.9(4) . . . . no
C103 N13 C100 C102 -35.5(7) . . . . no
Ce1 N13 C100 C101 -118.7(4) . . . . no
C103 N13 C100 C101 91.8(6) . . . . no
Ce1 N13 C100 C102 114.0(5) . . . . no
Ce1 N13 C103 C104 153.9(4) . . . . no
Li1 N13 C100 C101 -29.3(6) . . . . no
Li1 N13 C100 C102 -156.7(5) . . . . no
C103 N13 Li1 O500 -73.3(11) . . . . no
Ce1 N13 C103 C105 32.1(7) . . . . no
Ce1 N13 Li1 O21 -30.2(4) . . . . no
C100 N13 Li1 O21 -128.9(5) . . . . no
C103 N13 Li1 O21 104.5(5) . . . . no
Ce1 N13 Li1 O500 152.0(10) . . . . no
C100 N13 Li1 O500 53.2(12) . . . . no
C100 N13 C103 C104 -70.1(6) . . . . no
C100 N13 C103 C105 168.0(5) . . . . no
Li1 N13 C103 C104 54.6(6) . . . . no
Li1 N13 C103 C105 -67.3(6) . . . . no
Li2 N14 C106 C107 -65.3(7) . . . . no
Li2 N14 C106 C108 56.7(7) . . . . no
C109 N14 C106 C108 -70.0(7) . . . . no
Li2 N14 C109 C110 -156.1(6) . . . . no
Li2 N14 C109 C111 -27.0(7) . . . . no
C109 N14 C106 C107 168.0(5) . . . . no
Ce1 N14 C109 C110 114.1(5) . . . . no
Ce1 N14 C109 C111 -116.8(5) . . . . no
C106 N14 C109 C110 -34.8(7) . . . . no
C106 N14 C109 C111 94.3(7) . . . . no
Ce1 N14 C106 C107 31.4(7) . . . . no
Ce1 N14 C106 C108 153.5(4) . . . . no
C109 N14 Li2 O11 -132.4(5) . . . . no
Ce1 N14 Li2 O11 -32.0(5) . . . . no
C106 N14 Li2 O11 100.8(6) . . . . no
C109 N14 Li2 O700 62.1(14) . . . . no
Ce1 N14 Li2 O700 162.6(13) . . . . no
C106 N14 Li2 O700 -64.7(14) . . . . no
C22 N21 C21 Ce1 -180.0(4) . . . . no
C24 N21 C22 C23 -179.6(5) . . . . no
C21 N21 C24 C25 -35.0(9) . . . . no
C21 N21 C24 C29 148.3(6) . . . . no
C22 N21 C21 N22 -0.2(6) . . . . no
C24 N21 C21 Ce1 -0.4(8) . . . . no
C24 N21 C21 N22 179.4(5) . . . . no
C21 N21 C22 C23 0.0(7) . . . . no
C22 N21 C24 C25 144.5(6) . . . . no
C22 N21 C24 C29 -32.2(8) . . . . no
C21 N22 C23 C22 -0.3(6) . . . . no
C60 N22 C21 N21 179.3(5) . . . . no
C21 N22 C23 Ce3 -179.0(4) . . . . no
C23 N22 C21 Ce1 -179.9(4) . . . . no
C23 N22 C21 N21 0.3(6) . . . . no
C60 N22 C21 Ce1 -1.0(8) . . . . no
C60 N22 C23 Ce3 2.1(7) . . . . no
C60 N22 C23 C22 -179.3(5) . . . . no
Ce2 N23 C203 C204 0.7(8) . . . . no
C203 N23 C200 C201 58.6(8) . . . . no
C203 N23 C200 C202 -179.0(6) . . . . no
Ce2 N23 C200 C201 -118.7(6) . . . . no
Ce2 N23 C200 C202 3.8(7) . . . . no
Ce2 N23 C203 C205 -120.2(6) . . . . no
C200 N23 C203 C204 -176.4(6) . . . . no
C200 N23 C203 C205 62.7(8) . . . . no
C209 N24 C206 C208 -49.6(11) . . . . no
Ce2 N24 C209 C210 122.4(7) . . . . no
Ce2 N24 C209 C211 2.1(10) . . . . no
Ce2 N24 C206 C207 -117.1(7) . . . . no
Ce2 N24 C206 C208 114.2(7) . . . . no
C209 N24 C206 C207 79.1(9) . . . . no
C206 N24 C209 C211 161.7(7) . . . . no
C206 N24 C209 C210 -78.0(9) . . . . no
C34 N31 C32 Ce3 -77.1(4) . . . 2_666 no
C34 N31 C32 C33 178.2(4) . . . . no
C32 N31 C34 C35 61.9(6) . . . . no
C31 N31 C34 C35 -121.1(5) . . . . no
C31 N31 C34 C39 59.8(7) . . . . no
C32 N31 C31 Ce2 164.5(3) . . . . no
C32 N31 C31 N32 -0.8(6) . . . . no
C34 N31 C31 Ce2 -12.8(7) . . . . no
C34 N31 C31 N32 -178.0(4) . . . . no
C31 N31 C32 Ce3 -136.2(4) . . . . no
C31 N31 C32 C33 0.9(6) . . . . no
C31 N31 C32 Ce3 105.6(4) . . . 2_666 no
C34 N31 C32 Ce3 41.1(7) . . . . no
C32 N31 C34 C39 -117.3(5) . . . . no
C33 N32 C31 N31 0.3(6) . . . . no
C70 N32 C31 Ce2 15.3(8) . . . . no
C31 N32 C33 C32 0.3(6) . . . . no
C70 N32 C33 C32 -179.9(5) . . . . no
C70 N32 C31 N31 -179.6(5) . . . . no
C33 N32 C31 Ce2 -164.9(4) . . . . no
C300 N33 C303 C304 179.3(5) . . . . no
C300 N33 C303 C305 -58.9(7) . . . . no
Ce3 N33 C303 C305 120.6(5) . . . . no
Ce3 N33 C300 C302 -5.6(7) . . . . no
C303 N33 C300 C301 -63.9(7) . . . . no
Ce3 N33 C300 C301 116.7(6) . . . . no
Ce3 N33 C303 C304 -1.3(6) . . . . no
C303 N33 C300 C302 173.9(5) . . . . no
N11 C12 C13 Ce2 -171.2(4) . . . . no
N11 C12 C13 N12 0.1(7) . . . . no
N11 C14 C15 O11 9.9(10) . . . . no
C15 C14 C19 C18 -3.0(11) . . . . no
C19 C14 C15 O11 -172.7(6) . . . . no
C19 C14 C15 C16 7.4(10) . . . . no
N11 C14 C15 C16 -170.0(6) . . . . no
N11 C14 C19 C18 174.4(6) . . . . no
O11 C15 C16 C17 173.8(6) . . . . no
O11 C15 C16 C160 -8.2(10) . . . . no
C14 C15 C16 C17 -6.3(10) . . . . no
C14 C15 C16 C160 171.7(6) . . . . no
C17 C16 C160 C161 119.4(7) . . . . no
C15 C16 C160 C162 -177.6(7) . . . . no
C15 C16 C160 C163 63.8(8) . . . . no
C15 C16 C17 C18 1.0(11) . . . . no
C160 C16 C17 C18 -176.9(7) . . . . no
C15 C16 C160 C161 -58.5(9) . . . . no
C17 C16 C160 C162 0.4(10) . . . . no
C17 C16 C160 C163 -118.3(7) . . . . no
C16 C17 C18 C19 3.5(11) . . . . no
C16 C17 C18 C180 176.8(9) . . . . no
C180 C18 C19 C14 -176.6(8) . . . . no
C17 C18 C180 C181 -123.1(11) . . . . no
C17 C18 C19 C14 -2.5(10) . . . . no
C19 C18 C180 C183 172.0(9) . . . . no
C17 C18 C180 C183 -1.4(15) . . . . no
C19 C18 C180 C181 50.3(13) . . . . no
C17 C18 C180 C182 116.6(10) . . . . no
C19 C18 C180 C182 -70.0(12) . . . . no
N21 C22 C23 Ce3 178.7(4) . . . . no
N21 C22 C23 N22 0.2(6) . . . . no
N21 C24 C25 C26 -170.4(5) . . . . no
N21 C24 C25 O21 9.2(9) . . . . no
C25 C24 C29 C28 -3.5(10) . . . . no
C29 C24 C25 O21 -174.2(6) . . . . no
C29 C24 C25 C26 6.2(9) . . . . no
N21 C24 C29 C28 173.2(6) . . . . no
O21 C25 C26 C27 175.6(6) . . . . no
O21 C25 C26 C260 -6.8(9) . . . . no
C24 C25 C26 C27 -4.8(9) . . . . no
C24 C25 C26 C260 172.8(5) . . . . no
C25 C26 C260 C262 62.2(7) . . . . no
C27 C26 C260 C261 -0.6(8) . . . . no
C27 C26 C260 C262 -120.3(6) . . . . no
C25 C26 C260 C263 -60.0(7) . . . . no
C25 C26 C27 C28 0.8(10) . . . . no
C260 C26 C27 C28 -176.8(6) . . . . no
C25 C26 C260 C261 -178.1(6) . . . . no
C27 C26 C260 C263 117.5(6) . . . . no
C26 C27 C28 C280 -165.8(8) . . . . no
C26 C27 C28 C29 2.0(11) . . . . no
C27 C28 C29 C24 -0.7(11) . . . . no
C280 C28 C29 C24 168.0(7) . . . . no
C27 C28 C280 C281 -129.1(10) . . . . no
C27 C28 C280 C282 109.5(11) . . . . no
C29 C28 C280 C283 178.6(8) . . . . no
C27 C28 C280 C283 -13.7(13) . . . . no
C29 C28 C280 C281 63.3(12) . . . . no
C29 C28 C280 C282 -58.1(12) . . . . no
N31 C32 C33 N32 -0.7(5) . . . . no
Ce3 C32 C33 N32 151.2(3) . . . . no
Ce3 C32 C33 N32 -105.5(4) 2_666 . . . no
C39 C34 C35 O31 179.8(5) . . . . no
N31 C34 C35 C36 -179.5(5) . . . . no
N31 C34 C35 O31 0.7(7) . . . . no
C39 C34 C35 C36 -0.4(8) . . . . no
N31 C34 C39 C38 177.0(5) . . . . no
C35 C34 C39 C38 -2.2(8) . . . . no
O31 C35 C36 C360 3.9(8) . . . . no
C34 C35 C36 C37 2.2(8) . . . . no
C34 C35 C36 C360 -176.0(5) . . . . no
O31 C35 C36 C37 -178.0(5) . . . . no
C37 C36 C360 C361 -118.4(6) . . . . no
C37 C36 C360 C362 1.0(8) . . . . no
C37 C36 C360 C363 121.2(6) . . . . no
C35 C36 C37 C38 -1.7(9) . . . . no
C360 C36 C37 C38 176.5(5) . . . . no
C35 C36 C360 C361 59.7(7) . . . . no
C35 C36 C360 C362 179.1(5) . . . . no
C35 C36 C360 C363 -60.7(7) . . . . no
C36 C37 C38 C39 -0.8(8) . . . . no
C36 C37 C38 C380 178.9(6) . . . . no
C37 C38 C380 C383 -133.6(6) . . . . no
C37 C38 C380 C381 -13.4(9) . . . . no
C37 C38 C380 C382 106.9(6) . . . . no
C37 C38 C39 C34 2.7(8) . . . . no
C380 C38 C39 C34 -177.0(5) . . . . no
C39 C38 C380 C381 166.2(6) . . . . no
C39 C38 C380 C382 -73.5(7) . . . . no
C39 C38 C380 C383 46.1(7) . . . . no
O500 C500 C501 C502 -47.1(13) . . . . no
C500 C501 C502 C503 56.5(9) . . . . no
C501 C502 C503 O500 -53.8(13) . . . . no
O700 C700 C701 C702 -25.0(14) . . . . no
C700 C701 C702 C703 33.9(12) . . . . no
C701 C702 C703 O700 -37.3(14) . . . . no
C811 C806 C807 C808 6(5) . . . . no
C807 C806 C811 C810 4(4) . . . . no
C806 C807 C808 C809 -12(5) . . . . no
C807 C808 C809 C810 10(4) . . . . no
C808 C809 C810 C811 0(4) . . . . no
C809 C810 C811 C806 -7(4) . . . . no


_platon_squeeze_details          
;
The unit cell contains 4 more disordered molecules of benzene which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_po17034_sq
_audit_block_doi                 10.5072/ccdc.csd.cc209f92
_database_code_depnum_ccdc_archive 'CCDC 1856103'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C63 H87 Ce N6 O9), 2(C7 H8), C6 H14'
_chemical_formula_sum            'C152 H198 Ce2 N12 O18'
_chemical_formula_weight         2761.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 H87 Ce N6 O3'
_chemical_oxdiff_usercomment     '@ 120 K RK'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9574(7)
_cell_length_b                   17.7857(4)
_cell_length_c                   17.8098(5)
_cell_angle_alpha                62.686(2)
_cell_angle_beta                 69.389(3)
_cell_angle_gamma                77.518(3)
_cell_volume                     4194.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    30926
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.5500
_cell_measurement_theta_min      3.9250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1454
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

_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.143
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

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14813
_reflns_number_total             17387
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.886
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0966
_refine_ls_restrained_S_all      0.949
_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
_refine_special_details          
;
C(1S)/C(2S)/C(3S)/C(4S)/C(5S)/C(6S)/C(7S) (toluene lattice solvent) 
was disordered and constrained using the DELU and SIMU commands. 
C(8)S/C(9S)/C(10S) (Hexane lattice solvent) was disordered and 
constrained using the DELU and SIMU commands. 
The squeeze function was used to remove 180 electrons from solvent accessible voids, 
which equates to approximately 3 toluene molecules. 
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_
_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
_geom_angle_publ_flag
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 . . ?

_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
# start Validation Reply Form
_vrf_PLAT213_po17034_sq          
;
PROBLEM: Atom C382            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The side chains are rotational and dynamic
causing some disorder within the structure.
;
_vrf_PLAT230_po17034_sq          
;
PROBLEM: Hirshfeld Test Diff for   C32      --C33       .        8.2 s.u.  
RESPONSE: SIMU and DELU restraints were applied to atoms in the disordered
lattice solvent chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p17026
_audit_block_doi                 10.5072/ccdc.csd.cc209fd5
_database_code_depnum_ccdc_archive 'CCDC 1856106'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8SC03312A 2018
_audit_update_record             
;
2018-07-15 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;

#===============================================================================

# start Validation Reply Form 
_vrf_PLAT331_p17026              
;
PROBLEM: Small Average Phenyl C-C Dist. C600 -C602_b 1.35 Ang.            
RESPONSE: The co-crystallised benzene molecule in question is located on a 
	special position and the ADPs indicate moderate dynamic disorder,
	so some deviations from ideal geometries are not uncommon.
;
# end Validation Reply Form

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H94 Br4 Ce2 Li2 N6 O4, C6 H6'
_chemical_formula_structural     ?
_chemical_formula_sum            'C62 H100 Br4 Ce2 Li2 N6 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1607.20
_chemical_compound_source        'see text'

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'
Br Br -0.2901 2.4595 ' 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'
Li Li -0.0003 0.0001 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   14.0830(3)
_cell_length_b                   17.4883(2)
_cell_length_c                   15.0209(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.155(2)
_cell_angle_gamma                90
_cell_volume                     3652.34(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120
_cell_measurement_reflns_used    19039
_cell_measurement_theta_min      3.5830
_cell_measurement_theta_max      28.5410
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.584
_exptl_crystal_size_mid          0.407
_exptl_crystal_size_min          0.171
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    3.462
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_T_min  0.49567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.750
_oxdiff_exptl_absorpt_empirical_full_max 1.689
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      120
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega-rotation '
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.1042

# number of measured reflections (redundant set)
_diffrn_reflns_number            77453
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             7464
# number of observed reflections (> n sig(I))
_reflns_number_gt                6117
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
'SHELXT (Sheldrick, 2015), OLEX2 (Dolomanov, 2009)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0367P)²+8.5891P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         7464
_refine_ls_number_parameters     526
_refine_ls_number_restraints     537
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.097

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce Uani 0.53565(2) 0.45871(2) 0.65215(2) 1.000 0.0275(1) d . . .
Br1 Br Uani 0.61001(3) 0.44037(2) 0.45975(3) 1.000 0.0331(1) d . . .
Br2 Br Uani 0.33653(3) 0.40640(2) 0.35150(3) 1.000 0.0402(1) d . . .
O11 O Uani 0.46942(19) 0.34060(15) 0.58968(17) 1.000 0.0301(8) d . . .
O500 O Uani 0.5231(7) 0.2492(8) 0.4151(8) 0.525(10) 0.0796(12) d DUP . 3
O501 O Uani 0.5172(8) 0.2497(8) 0.4227(8) 0.475(10) 0.0796(12) d DUP . 4
N11 N Uani 0.6400(2) 0.27635(19) 0.6835(2) 1.000 0.0329(10) d . . .
N12 N Uani 0.7603(3) 0.3444(2) 0.6644(3) 1.000 0.0409(11) d . . .
N13 N Uani 0.5134(5) 0.4774(3) 0.7946(3) 0.802(6) 0.0431(11) d DUP B 5
N14 N Uani 0.5161(16) 0.4791(9) 0.7943(11) 0.198(6) 0.0505(17) d DUP B 6
C11 C Uani 0.6680(3) 0.3506(2) 0.6764(3) 1.000 0.0324(12) d . . .
C12 C Uani 0.7144(3) 0.2266(3) 0.6758(4) 1.000 0.0502(18) d . . .
C13 C Uani 0.7894(4) 0.2689(3) 0.6637(4) 1.000 0.0548(19) d . . .
C14 C Uani 0.5460(3) 0.2518(2) 0.6981(3) 1.000 0.0299(11) d . . .
C15 C Uani 0.4622(3) 0.2821(2) 0.6463(3) 1.000 0.0289(11) d . . .
C16 C Uani 0.3731(3) 0.2496(2) 0.6590(3) 1.000 0.0344(12) d . . .
C17 C Uani 0.3739(3) 0.1940(2) 0.7255(3) 1.000 0.0380(12) d . . .
C18 C Uani 0.4563(3) 0.1671(2) 0.7804(3) 1.000 0.0380(12) d . . .
C19 C Uani 0.5431(3) 0.1962(2) 0.7638(3) 1.000 0.0351(12) d . . .
C50 C Uani 0.8223(3) 0.4098(3) 0.6533(4) 1.000 0.0563(19) d . . .
C100 C Uani 0.4271(5) 0.4388(4) 0.8051(4) 0.802(6) 0.0531(16) d DUP B 5
C101 C Uani 0.3457(5) 0.4900(5) 0.8252(5) 0.802(6) 0.073(2) d DUP B 5
C102 C Uani 0.4440(6) 0.3707(4) 0.8736(5) 0.802(6) 0.0684(19) d DUP B 5
C103 C Uani 0.5609(5) 0.5184(4) 0.8767(4) 0.802(6) 0.0580(16) d DUP B 5
C104 C Uani 0.5443(7) 0.6072(4) 0.8638(5) 0.802(6) 0.074(2) d DUP B 5
C105 C Uani 0.6630(6) 0.5036(6) 0.8965(5) 0.802(6) 0.082(2) d DUP B 5
C106 C Uani 0.4718(15) 0.4129(9) 0.8236(12) 0.198(6) 0.0546(17) d DUP B 6
C107 C Uani 0.3709(14) 0.4236(17) 0.8454(17) 0.198(6) 0.066(3) d DUP B 6
C108 C Uani 0.5377(19) 0.3699(15) 0.9017(16) 0.198(6) 0.067(4) d DUP B 6
C109 C Uani 0.5345(15) 0.5408(9) 0.8632(13) 0.198(6) 0.0557(17) d DUP B 6
C110 C Uani 0.485(2) 0.6170(11) 0.8230(19) 0.198(6) 0.065(4) d DUP B 6
C111 C Uani 0.6356(15) 0.5550(17) 0.8931(18) 0.198(6) 0.065(3) d DUP B 6
C160 C Uani 0.2779(3) 0.2712(3) 0.5987(3) 1.000 0.0425(16) d . . .
C161 C Uani 0.2583(4) 0.3570(3) 0.6011(4) 1.000 0.0558(17) d . . .
C162 C Uani 0.2827(4) 0.2461(3) 0.5021(3) 1.000 0.0523(17) d . . .
C163 C Uani 0.1916(4) 0.2300(4) 0.6272(4) 1.000 0.069(2) d . . .
C180 C Uani 0.4506(7) 0.1040(5) 0.8493(5) 0.563(5) 0.0654(17) d DUP A 1
C181 C Uani 0.5441(7) 0.0949(6) 0.9135(7) 0.563(5) 0.0689(17) d DUP A 1
C182 C Uani 0.4290(8) 0.0266(5) 0.8031(6) 0.563(5) 0.0694(17) d DUP A 1
C183 C Uani 0.3695(7) 0.1211(6) 0.9005(7) 0.563(5) 0.0704(17) d DUP A 1
C184 C Uani 0.4519(8) 0.1130(5) 0.8615(6) 0.437(5) 0.0660(17) d DUP A 2
C185 C Uani 0.5276(9) 0.0516(7) 0.8624(9) 0.437(5) 0.0691(17) d DUP A 2
C186 C Uani 0.3551(8) 0.0721(7) 0.8557(9) 0.437(5) 0.0688(17) d DUP A 2
C187 C Uani 0.4678(10) 0.1566(7) 0.9491(8) 0.437(5) 0.0690(17) d DUP A 2
C500 C Uani 0.6089(8) 0.2209(8) 0.4680(7) 0.525(10) 0.0802(12) d DUP . 3
C501 C Uani 0.6564(7) 0.1737(7) 0.4068(9) 0.525(10) 0.0806(12) d DUP . 3
C502 C Uani 0.5831(8) 0.1496(7) 0.3368(8) 0.525(10) 0.0805(12) d DUP . 3
C503 C Uani 0.5048(9) 0.2093(7) 0.3342(8) 0.525(10) 0.0802(12) d DUP . 3
C504 C Uani 0.6147(8) 0.2247(8) 0.4410(8) 0.475(10) 0.0802(12) d DUP . 4
C505 C Uani 0.6359(8) 0.1926(8) 0.3557(9) 0.475(10) 0.0802(12) d DUP . 4
C506 C Uani 0.5468(9) 0.1692(8) 0.3061(8) 0.475(10) 0.0802(12) d DUP . 4
C507 C Uani 0.4713(8) 0.2146(8) 0.3446(9) 0.475(10) 0.0802(12) d DUP . 4
C600 C Uani -0.0223(7) 0.4466(5) 0.0593(7) 1.000 0.106(4) d . . .
C601 C Uani 0.0657(7) 0.4781(5) 0.0721(7) 1.000 0.111(4) d . . .
C602 C Uani 0.0871(7) 0.5319(5) 0.0121(8) 1.000 0.120(4) d . . .
Li1 Li Uani 0.4709(6) 0.3408(4) 0.4629(5) 1.000 0.041(2) d . . .
H01A H Uiso 0.33870 0.53360 0.78360 0.802(6) 0.1100 c RUP B 5
H01B H Uiso 0.36040 0.50870 0.88730 0.802(6) 0.1100 c RUP B 5
H01C H Uiso 0.28560 0.46080 0.81750 0.802(6) 0.1100 c RUP B 5
H02A H Uiso 0.38530 0.33990 0.86890 0.802(6) 0.1020 c RUP B 5
H02B H Uiso 0.46020 0.39090 0.93500 0.802(6) 0.1020 c RUP B 5
H02C H Uiso 0.49700 0.33890 0.85970 0.802(6) 0.1020 c RUP B 5
H04A H Uiso 0.57010 0.62430 0.81030 0.802(6) 0.1110 c RUP B 5
H04B H Uiso 0.57720 0.63420 0.91710 0.802(6) 0.1110 c RUP B 5
H04C H Uiso 0.47520 0.61820 0.85610 0.802(6) 0.1110 c RUP B 5
H05A H Uiso 0.69350 0.51930 0.84510 0.802(6) 0.1230 c RUP B 5
H10A H Uiso 0.50090 0.62560 0.76250 0.198(6) 0.0970 c RUP B 6
H10B H Uiso 0.50850 0.66000 0.86210 0.198(6) 0.0970 c RUP B 6
H10C H Uiso 0.41520 0.61250 0.81920 0.198(6) 0.0970 c RUP B 6
H05B H Uiso 0.67390 0.44890 0.90770 0.802(6) 0.1230 c RUP B 5
H11A H Uiso 0.66670 0.56690 0.84090 0.198(6) 0.0980 c RUP B 6
H11B H Uiso 0.66540 0.50930 0.92350 0.198(6) 0.0980 c RUP B 6
H11C H Uiso 0.64320 0.59820 0.93510 0.198(6) 0.0980 c RUP B 6
H12 H Uiso 0.71230 0.17240 0.67870 1.000 0.0610 c RU . .
H05C H Uiso 0.69100 0.53260 0.95010 0.802(6) 0.1230 c RUP B 5
H13 H Uiso 0.85120 0.25090 0.65610 1.000 0.0660 c RU . .
H07A H Uiso 0.33540 0.37530 0.83580 0.198(6) 0.0990 c RUP B 6
H07B H Uiso 0.33740 0.46310 0.80600 0.198(6) 0.0990 c RUP B 6
H07C H Uiso 0.37470 0.43930 0.90850 0.198(6) 0.0990 c RUP B 6
H08A H Uiso 0.54600 0.31670 0.88390 0.198(6) 0.1000 c RUP B 6
H17 H Uiso 0.31390 0.17270 0.73400 1.000 0.0450 c RU . .
H08B H Uiso 0.50780 0.37110 0.95630 0.198(6) 0.1000 c RUP B 6
H08C H Uiso 0.60070 0.39500 0.91360 0.198(6) 0.1000 c RUP B 6
H19 H Uiso 0.60150 0.17800 0.79770 1.000 0.0420 c RU . .
H50A H Uiso 0.87180 0.39420 0.61800 1.000 0.0840 c RU . .
H50B H Uiso 0.85300 0.42790 0.71270 1.000 0.0840 c RU . .
H50C H Uiso 0.78350 0.45110 0.62180 1.000 0.0840 c RU . .
H50D H Uiso 0.59350 0.18970 0.51880 0.525(10) 0.0960 c RUP . 3
H50E H Uiso 0.65120 0.26360 0.49260 0.525(10) 0.0960 c RUP . 3
H51A H Uiso 0.70560 0.20400 0.38190 0.525(10) 0.0960 c RUP . 3
H51B H Uiso 0.68820 0.12900 0.43920 0.525(10) 0.0960 c RUP . 3
H52A H Uiso 0.55870 0.09850 0.35000 0.525(10) 0.0960 c RUP . 3
H52B H Uiso 0.60730 0.14750 0.27850 0.525(10) 0.0960 c RUP . 3
H53A H Uiso 0.50580 0.24450 0.28270 0.525(10) 0.0960 c RUP . 3
H53B H Uiso 0.44090 0.18460 0.32750 0.525(10) 0.0960 c RUP . 3
H54A H Uiso 0.62300 0.18540 0.48900 0.475(10) 0.0960 c RUP . 4
H54B H Uiso 0.65810 0.26820 0.46070 0.475(10) 0.0960 c RUP . 4
H55A H Uiso 0.66640 0.23160 0.32180 0.475(10) 0.0960 c RUP . 4
H55B H Uiso 0.68010 0.14840 0.36770 0.475(10) 0.0960 c RUP . 4
H56A H Uiso 0.53700 0.11360 0.31360 0.475(10) 0.0960 c RUP . 4
H56B H Uiso 0.54410 0.18040 0.24120 0.475(10) 0.0960 c RUP . 4
H57A H Uiso 0.44230 0.25350 0.30060 0.475(10) 0.0960 c RUP . 4
H57B H Uiso 0.41970 0.18040 0.35850 0.475(10) 0.0960 c RUP . 4
H61A H Uiso 0.30890 0.38480 0.57670 1.000 0.0830 c RU . .
H61B H Uiso 0.25770 0.37300 0.66360 1.000 0.0830 c RU . .
H61C H Uiso 0.19580 0.36830 0.56470 1.000 0.0830 c RU . .
H62A H Uiso 0.22280 0.26010 0.46290 1.000 0.0790 c RU . .
H62B H Uiso 0.29140 0.19050 0.50050 1.000 0.0790 c RU . .
H62C H Uiso 0.33700 0.27140 0.48090 1.000 0.0790 c RU . .
H63A H Uiso 0.13230 0.24740 0.58940 1.000 0.1040 c RU . .
H63B H Uiso 0.18860 0.24160 0.69050 1.000 0.1040 c RU . .
H63C H Uiso 0.19870 0.17480 0.61990 1.000 0.1040 c RU . .
H81A H Uiso 0.59440 0.07740 0.88010 0.563(5) 0.1030 c RUP A 1
H81B H Uiso 0.53570 0.05730 0.96000 0.563(5) 0.1030 c RUP A 1
H81C H Uiso 0.56280 0.14420 0.94210 0.563(5) 0.1030 c RUP A 1
H82A H Uiso 0.37270 0.03140 0.75580 0.563(5) 0.1040 c RUP A 1
H82B H Uiso 0.41580 -0.01130 0.84770 0.563(5) 0.1040 c RUP A 1
H82C H Uiso 0.48460 0.01000 0.77620 0.563(5) 0.1040 c RUP A 1
H83A H Uiso 0.37920 0.17180 0.92840 0.563(5) 0.1060 c RUP A 1
H83B H Uiso 0.36820 0.08240 0.94750 0.563(5) 0.1060 c RUP A 1
H83C H Uiso 0.30840 0.12030 0.85900 0.563(5) 0.1060 c RUP A 1
H85A H Uiso 0.51940 0.02610 0.80360 0.437(5) 0.1040 c RUP A 2
H85B H Uiso 0.52090 0.01410 0.90940 0.437(5) 0.1040 c RUP A 2
H85C H Uiso 0.59170 0.07500 0.87470 0.437(5) 0.1040 c RUP A 2
H86A H Uiso 0.30450 0.10970 0.86000 0.437(5) 0.1030 c RUP A 2
H86B H Uiso 0.35810 0.03530 0.90530 0.437(5) 0.1030 c RUP A 2
H86C H Uiso 0.34080 0.04500 0.79800 0.437(5) 0.1030 c RUP A 2
H87A H Uiso 0.52830 0.18530 0.95410 0.437(5) 0.1040 c RUP A 2
H87B H Uiso 0.47120 0.12080 0.99960 0.437(5) 0.1040 c RUP A 2
H87C H Uiso 0.41440 0.19230 0.95050 0.437(5) 0.1040 c RUP A 2
H100 H Uiso 0.40330 0.41500 0.74510 0.802(6) 0.0640 c RUP B 5
H103 H Uiso 0.53070 0.50130 0.92920 0.802(6) 0.0700 c RUP B 5
H106 H Uiso 0.46440 0.37700 0.77110 0.198(6) 0.0650 c RUP B 6
H109 H Uiso 0.50460 0.52560 0.91670 0.198(6) 0.0670 c RUP B 6
H600 H Uiso -0.03870 0.40930 0.10030 1.000 0.1270 c RU . .
H601 H Uiso 0.11230 0.46340 0.12200 1.000 0.1330 c RU . .
H602 H Uiso 0.14920 0.55450 0.02100 1.000 0.1440 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Br1 3.2427(5) . . yes
Ce1 O11 2.396(3) . . yes
Ce1 N13 2.235(5) . . yes
Ce1 C11 2.639(4) . . yes
Ce1 N14 2.225(17) . . yes
Ce1 Br1 3.0085(5) . 3_666 yes
Ce1 Br2 2.9732(5) . 3_666 yes
Br1 Li1 2.627(8) . . yes
Br2 Li1 2.586(8) . . yes
O11 C15 1.345(5) . . yes
O11 Li1 1.908(8) . . yes
O500 C500 1.425(16) . . yes
O500 C503 1.389(17) . . yes
O500 Li1 1.947(15) . . yes
O501 Li1 1.858(15) . . yes
O501 C504 1.426(17) . . yes
O501 C507 1.389(18) . . yes
N11 C11 1.366(5) . . yes
N11 C12 1.381(6) . . yes
N11 C14 1.441(5) . . yes
N12 C13 1.383(6) . . yes
N12 C11 1.345(6) . . yes
N12 C50 1.465(6) . . yes
N13 C100 1.421(10) . . yes
N13 C103 1.490(8) . . yes
N14 C106 1.42(2) . . yes
N14 C109 1.49(2) . . yes
C12 C13 1.326(7) . . no
C14 C19 1.391(6) . . no
C14 C15 1.410(6) . . no
C15 C16 1.418(6) . . no
C16 C17 1.393(6) . . no
C16 C160 1.541(6) . . no
C17 C18 1.394(6) . . no
C18 C19 1.383(6) . . no
C18 C184 1.552(10) . . no
C18 C180 1.524(9) . . no
C100 C102 1.567(10) . . no
C100 C101 1.522(10) . . no
C103 C104 1.578(10) . . no
C103 C105 1.445(11) . . no
C106 C107 1.52(3) . . no
C106 C108 1.57(3) . . no
C109 C111 1.45(3) . . no
C109 C110 1.58(3) . . no
C160 C162 1.528(6) . . no
C160 C161 1.527(7) . . no
C160 C163 1.531(8) . . no
C180 C182 1.529(12) . . no
C180 C181 1.512(14) . . no
C180 C183 1.505(14) . . no
C184 C185 1.512(16) . . no
C184 C186 1.530(16) . . no
C184 C187 1.506(15) . . no
C500 C501 1.473(17) . . no
C501 C502 1.415(17) . . no
C502 C503 1.515(17) . . no
C504 C505 1.472(18) . . no
C505 C506 1.414(18) . . no
C506 C507 1.514(18) . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C17 H17 0.9500 . . no
C19 H19 0.9500 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C100 H100 1.0000 . . no
C101 H01A 0.9800 . . no
C101 H01B 0.9800 . . no
C101 H01C 0.9800 . . no
C102 H02A 0.9800 . . no
C102 H02B 0.9800 . . no
C102 H02C 0.9800 . . no
C103 H103 1.0000 . . no
C104 H04A 0.9800 . . no
C104 H04B 0.9800 . . no
C104 H04C 0.9800 . . no
C105 H05A 0.9800 . . no
C105 H05B 0.9800 . . no
C105 H05C 0.9800 . . no
C106 H106 1.0000 . . no
C107 H07C 0.9800 . . no
C107 H07A 0.9800 . . no
C107 H07B 0.9800 . . no
C108 H08C 0.9800 . . no
C108 H08A 0.9800 . . no
C108 H08B 0.9800 . . no
C109 H109 1.0000 . . no
C110 H10A 0.9800 . . no
C110 H10C 0.9800 . . no
C110 H10B 0.9800 . . no
C111 H11A 0.9800 . . no
C111 H11C 0.9800 . . no
C111 H11B 0.9800 . . no
C161 H61B 0.9800 . . no
C161 H61A 0.9800 . . no
C161 H61C 0.9800 . . no
C162 H62A 0.9800 . . no
C162 H62B 0.9800 . . no
C162 H62C 0.9800 . . no
C163 H63C 0.9800 . . no
C163 H63B 0.9800 . . no
C163 H63A 0.9800 . . no
C181 H81B 0.9800 . . no
C181 H81A 0.9800 . . no
C181 H81C 0.9800 . . no
C182 H82B 0.9800 . . no
C182 H82A 0.9800 . . no
C182 H82C 0.9800 . . no
C183 H83C 0.9800 . . no
C183 H83A 0.9800 . . no
C183 H83B 0.9800 . . no
C185 H85A 0.9800 . . no
C185 H85B 0.9800 . . no
C185 H85C 0.9800 . . no
C186 H86A 0.9800 . . no
C186 H86B 0.9800 . . no
C186 H86C 0.9800 . . no
C187 H87C 0.9800 . . no
C187 H87A 0.9800 . . no
C187 H87B 0.9800 . . no
C500 H50E 0.9900 . . no
C500 H50D 0.9900 . . no
C501 H51B 0.9900 . . no
C501 H51A 0.9900 . . no
C502 H52A 0.9900 . . no
C502 H52B 0.9900 . . no
C503 H53A 0.9900 . . no
C503 H53B 0.9900 . . no
C504 H54A 0.9900 . . no
C504 H54B 0.9900 . . no
C505 H55A 0.9900 . . no
C505 H55B 0.9900 . . no
C506 H56A 0.9900 . . no
C506 H56B 0.9900 . . no
C507 H57A 0.9900 . . no
C507 H57B 0.9900 . . no
C600 C601 1.342(14) . . no
C600 C602 1.347(15) . 3_565 no
C601 C602 1.369(14) . . no
C600 H600 0.9500 . . no
C601 H601 0.9500 . . no
C602 H602 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Ce1 O11 74.12(6) . . . yes
Br1 Ce1 N13 169.09(18) . . . yes
Br1 Ce1 C11 74.40(10) . . . yes
Br1 Ce1 N14 168.0(6) . . . yes
Br1 Ce1 Br1 81.27(1) . . 3_666 yes
Br1 Ce1 Br2 77.27(1) . . 3_666 yes
O11 Ce1 N13 113.32(16) . . . yes
O11 Ce1 C11 70.05(11) . . . yes
O11 Ce1 N14 114.5(5) . . . yes
Br1 Ce1 O11 95.66(6) 3_666 . . yes
Br2 Ce1 O11 151.17(6) 3_666 . . yes
N13 Ce1 C11 100.14(18) . . . yes
Br1 Ce1 N13 105.19(16) 3_666 . . yes
Br2 Ce1 N13 94.54(15) 3_666 . . yes
N14 Ce1 C11 100.1(5) . . . yes
Br1 Ce1 C11 154.31(10) 3_666 . . yes
Br2 Ce1 C11 98.89(9) 3_666 . . yes
Br1 Ce1 N14 105.4(5) 3_666 . . yes
Br2 Ce1 N14 93.3(5) 3_666 . . yes
Br1 Ce1 Br2 83.41(1) 3_666 . 3_666 yes
Ce1 Br1 Li1 72.66(16) . . . yes
Ce1 Br1 Ce1 98.73(1) . . 3_666 yes
Ce1 Br1 Li1 87.41(17) 3_666 . . yes
Ce1 Br2 Li1 88.92(17) 3_666 . . yes
Ce1 O11 C15 118.2(2) . . . yes
Ce1 O11 Li1 108.9(2) . . . yes
C15 O11 Li1 130.3(3) . . . yes
C500 O500 C503 109.6(11) . . . yes
C500 O500 Li1 114.6(9) . . . yes
C503 O500 Li1 135.0(9) . . . yes
C504 O501 Li1 125.3(10) . . . yes
C507 O501 Li1 120.9(10) . . . yes
C504 O501 C507 109.4(11) . . . yes
C11 N11 C12 111.1(3) . . . yes
C11 N11 C14 125.4(3) . . . yes
C12 N11 C14 123.6(3) . . . yes
C13 N12 C50 124.2(4) . . . yes
C11 N12 C13 111.8(4) . . . yes
C11 N12 C50 124.0(4) . . . yes
Ce1 N13 C100 106.8(4) . . . yes
Ce1 N13 C103 138.6(5) . . . yes
C100 N13 C103 114.6(5) . . . yes
C106 N14 C109 114.4(15) . . . yes
Ce1 N14 C106 107.1(11) . . . yes
Ce1 N14 C109 138.5(13) . . . yes
Ce1 C11 N12 135.7(3) . . . yes
Ce1 C11 N11 119.0(3) . . . yes
N11 C11 N12 103.4(3) . . . yes
N11 C12 C13 107.0(4) . . . yes
N12 C13 C12 106.8(5) . . . yes
C15 C14 C19 122.6(4) . . . no
N11 C14 C15 120.8(3) . . . yes
N11 C14 C19 116.6(4) . . . yes
O11 C15 C14 119.6(4) . . . yes
O11 C15 C16 123.2(4) . . . yes
C14 C15 C16 117.1(4) . . . no
C15 C16 C17 118.0(4) . . . no
C17 C16 C160 120.0(4) . . . no
C15 C16 C160 121.9(4) . . . no
C16 C17 C18 124.8(4) . . . no
C17 C18 C184 122.5(5) . . . no
C17 C18 C180 121.2(5) . . . no
C17 C18 C19 116.5(4) . . . no
C19 C18 C180 122.2(5) . . . no
C19 C18 C184 120.9(5) . . . no
C14 C19 C18 120.8(4) . . . no
C101 C100 C102 110.9(6) . . . no
N13 C100 C101 115.3(6) . . . yes
N13 C100 C102 113.0(6) . . . yes
N13 C103 C104 109.5(5) . . . yes
N13 C103 C105 112.7(6) . . . yes
C104 C103 C105 109.0(7) . . . no
C107 C106 C108 111.1(18) . . . no
N14 C106 C107 116.0(18) . . . yes
N14 C106 C108 112.8(18) . . . yes
N14 C109 C110 109.2(17) . . . yes
N14 C109 C111 113.2(19) . . . yes
C110 C109 C111 109.1(18) . . . no
C16 C160 C161 111.8(4) . . . no
C16 C160 C163 112.1(4) . . . no
C161 C160 C162 109.9(4) . . . no
C161 C160 C163 107.5(4) . . . no
C162 C160 C163 106.7(4) . . . no
C16 C160 C162 108.8(4) . . . no
C18 C180 C181 112.0(7) . . . no
C18 C180 C182 111.2(6) . . . no
C181 C180 C183 110.5(7) . . . no
C182 C180 C183 107.2(8) . . . no
C18 C180 C183 109.2(7) . . . no
C181 C180 C182 106.7(8) . . . no
C18 C184 C187 111.0(7) . . . no
C186 C184 C187 107.1(10) . . . no
C185 C184 C186 106.8(8) . . . no
C185 C184 C187 110.2(9) . . . no
C18 C184 C185 108.9(8) . . . no
C18 C184 C186 112.8(8) . . . no
O500 C500 C501 106.0(10) . . . yes
C500 C501 C502 106.3(9) . . . no
C501 C502 C503 104.8(10) . . . no
O500 C503 C502 106.9(10) . . . yes
O501 C504 C505 105.8(10) . . . yes
C504 C505 C506 106.4(10) . . . no
C505 C506 C507 105.4(11) . . . no
O501 C507 C506 107.1(10) . . . yes
C13 C12 H12 126.00 . . . no
N11 C12 H12 127.00 . . . no
N12 C13 H13 127.00 . . . no
C12 C13 H13 127.00 . . . no
C18 C17 H17 118.00 . . . no
C16 C17 H17 118.00 . . . no
C18 C19 H19 120.00 . . . no
C14 C19 H19 120.00 . . . no
N12 C50 H50C 109.00 . . . no
N12 C50 H50A 109.00 . . . no
N12 C50 H50B 109.00 . . . no
H50B C50 H50C 109.00 . . . no
H50A C50 H50B 110.00 . . . no
H50A C50 H50C 110.00 . . . no
N13 C100 H100 106.00 . . . no
C102 C100 H100 106.00 . . . no
C101 C100 H100 106.00 . . . no
H01A C101 H01C 109.00 . . . no
H01B C101 H01C 110.00 . . . no
C100 C101 H01A 109.00 . . . no
C100 C101 H01B 109.00 . . . no
C100 C101 H01C 109.00 . . . no
H01A C101 H01B 109.00 . . . no
C100 C102 H02A 109.00 . . . no
C100 C102 H02B 109.00 . . . no
C100 C102 H02C 109.00 . . . no
H02A C102 H02B 109.00 . . . no
H02A C102 H02C 110.00 . . . no
H02B C102 H02C 110.00 . . . no
N13 C103 H103 109.00 . . . no
C104 C103 H103 109.00 . . . no
C105 C103 H103 109.00 . . . no
H04B C104 H04C 109.00 . . . no
C103 C104 H04B 109.00 . . . no
C103 C104 H04A 110.00 . . . no
H04A C104 H04C 110.00 . . . no
C103 C104 H04C 109.00 . . . no
H04A C104 H04B 110.00 . . . no
C103 C105 H05A 110.00 . . . no
H05A C105 H05B 109.00 . . . no
C103 C105 H05B 110.00 . . . no
C103 C105 H05C 109.00 . . . no
H05A C105 H05C 109.00 . . . no
H05B C105 H05C 109.00 . . . no
N14 C106 H106 105.00 . . . no
C107 C106 H106 105.00 . . . no
C108 C106 H106 105.00 . . . no
H07B C107 H07C 109.00 . . . no
H07A C107 H07C 109.00 . . . no
C106 C107 H07C 110.00 . . . no
H07A C107 H07B 109.00 . . . no
C106 C107 H07A 110.00 . . . no
C106 C107 H07B 109.00 . . . no
H08B C108 H08C 110.00 . . . no
C106 C108 H08C 109.00 . . . no
C106 C108 H08A 109.00 . . . no
C106 C108 H08B 110.00 . . . no
H08A C108 H08B 110.00 . . . no
H08A C108 H08C 109.00 . . . no
C110 C109 H109 108.00 . . . no
C111 C109 H109 108.00 . . . no
N14 C109 H109 108.00 . . . no
C109 C110 H10B 109.00 . . . no
C109 C110 H10C 109.00 . . . no
H10A C110 H10B 109.00 . . . no
H10A C110 H10C 109.00 . . . no
H10B C110 H10C 110.00 . . . no
C109 C110 H10A 109.00 . . . no
C109 C111 H11A 109.00 . . . no
C109 C111 H11C 110.00 . . . no
H11A C111 H11B 109.00 . . . no
C109 C111 H11B 109.00 . . . no
H11B C111 H11C 110.00 . . . no
H11A C111 H11C 110.00 . . . no
C160 C161 H61A 109.00 . . . no
C160 C161 H61C 110.00 . . . no
H61B C161 H61C 109.00 . . . no
C160 C161 H61B 109.00 . . . no
H61A C161 H61C 109.00 . . . no
H61A C161 H61B 109.00 . . . no
C160 C162 H62B 109.00 . . . no
H62A C162 H62C 109.00 . . . no
H62B C162 H62C 109.00 . . . no
C160 C162 H62A 110.00 . . . no
H62A C162 H62B 109.00 . . . no
C160 C162 H62C 109.00 . . . no
H63B C163 H63C 110.00 . . . no
H63A C163 H63C 110.00 . . . no
C160 C163 H63B 109.00 . . . no
C160 C163 H63C 109.00 . . . no
H63A C163 H63B 109.00 . . . no
C160 C163 H63A 109.00 . . . no
H81B C181 H81C 109.00 . . . no
C180 C181 H81A 109.00 . . . no
C180 C181 H81B 109.00 . . . no
H81A C181 H81C 109.00 . . . no
H81A C181 H81B 110.00 . . . no
C180 C181 H81C 109.00 . . . no
H82A C182 H82C 109.00 . . . no
H82A C182 H82B 109.00 . . . no
C180 C182 H82A 109.00 . . . no
C180 C182 H82B 109.00 . . . no
C180 C182 H82C 110.00 . . . no
H82B C182 H82C 109.00 . . . no
C180 C183 H83C 109.00 . . . no
H83B C183 H83C 109.00 . . . no
C180 C183 H83A 109.00 . . . no
C180 C183 H83B 109.00 . . . no
H83A C183 H83B 109.00 . . . no
H83A C183 H83C 109.00 . . . no
C184 C185 H85A 109.00 . . . no
C184 C185 H85C 109.00 . . . no
H85A C185 H85B 110.00 . . . no
H85A C185 H85C 109.00 . . . no
H85B C185 H85C 110.00 . . . no
C184 C185 H85B 109.00 . . . no
C184 C186 H86B 109.00 . . . no
C184 C186 H86C 109.00 . . . no
C184 C186 H86A 109.00 . . . no
H86A C186 H86C 109.00 . . . no
H86B C186 H86C 109.00 . . . no
H86A C186 H86B 110.00 . . . no
C184 C187 H87C 109.00 . . . no
H87A C187 H87C 109.00 . . . no
H87B C187 H87C 110.00 . . . no
H87A C187 H87B 109.00 . . . no
C184 C187 H87A 109.00 . . . no
C184 C187 H87B 110.00 . . . no
C501 C500 H50E 110.00 . . . no
H50D C500 H50E 109.00 . . . no
O500 C500 H50D 111.00 . . . no
O500 C500 H50E 111.00 . . . no
C501 C500 H50D 110.00 . . . no
C502 C501 H51A 110.00 . . . no
C502 C501 H51B 110.00 . . . no
H51A C501 H51B 109.00 . . . no
C500 C501 H51A 110.00 . . . no
C500 C501 H51B 111.00 . . . no
C501 C502 H52B 111.00 . . . no
C501 C502 H52A 111.00 . . . no
H52A C502 H52B 109.00 . . . no
C503 C502 H52A 111.00 . . . no
C503 C502 H52B 111.00 . . . no
C502 C503 H53B 110.00 . . . no
O500 C503 H53B 110.00 . . . no
C502 C503 H53A 110.00 . . . no
H53A C503 H53B 109.00 . . . no
O500 C503 H53A 110.00 . . . no
C505 C504 H54A 111.00 . . . no
O501 C504 H54B 111.00 . . . no
O501 C504 H54A 111.00 . . . no
C505 C504 H54B 111.00 . . . no
H54A C504 H54B 109.00 . . . no
C504 C505 H55A 110.00 . . . no
C504 C505 H55B 110.00 . . . no
C506 C505 H55A 110.00 . . . no
C506 C505 H55B 110.00 . . . no
H55A C505 H55B 109.00 . . . no
C505 C506 H56B 111.00 . . . no
C507 C506 H56A 111.00 . . . no
C505 C506 H56A 111.00 . . . no
H56A C506 H56B 109.00 . . . no
C507 C506 H56B 111.00 . . . no
C506 C507 H57A 110.00 . . . no
O501 C507 H57B 110.00 . . . no
O501 C507 H57A 110.00 . . . no
C506 C507 H57B 110.00 . . . no
H57A C507 H57B 109.00 . . . no
C601 C600 C602 119.5(9) . . 3_565 no
C600 C601 C602 118.9(10) . . . no
C600 C602 C601 121.6(9) 3_565 . . no
O11 Li1 O501 112.5(5) . . . yes
O11 Li1 O500 115.6(5) . . . yes
Br1 Li1 Br2 99.5(2) . . . yes
Br1 Li1 O11 98.4(3) . . . yes
Br1 Li1 O500 102.3(5) . . . yes
Br1 Li1 O501 105.1(5) . . . yes
Br2 Li1 O11 121.6(4) . . . yes
Br2 Li1 O500 114.0(5) . . . yes
Br2 Li1 O501 115.4(5) . . . yes
C601 C600 H600 120.00 . . . no
C602 C600 H600 120.00 3_565 . . no
C600 C601 H601 121.00 . . . no
C602 C601 H601 121.00 . . . no
C601 C602 H602 119.00 . . . no
C600 C602 H602 119.00 3_565 . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Ce1 Br1 Li1 13.98(19) . . . . no
O11 Ce1 Br1 Ce1 98.48(7) . . . 3_666 no
C11 Ce1 Br1 Li1 87.2(2) . . . . no
C11 Ce1 Br1 Ce1 171.68(9) . . . 3_666 no
Br1 Ce1 Br1 Li1 -84.50(18) 3_666 . . . no
Br1 Ce1 Br1 Ce1 0.00(3) 3_666 . . 3_666 no
Br2 Ce1 Br1 Li1 -169.66(18) 3_666 . . . no
Br2 Ce1 Br1 Ce1 -85.16(1) 3_666 . . 3_666 no
Br1 Ce1 O11 C15 143.9(3) . . . . no
Br1 Ce1 O11 Li1 -19.6(3) . . . . no
N13 Ce1 O11 C15 -27.6(3) . . . . no
N13 Ce1 O11 Li1 168.9(3) . . . . no
C11 Ce1 O11 C15 65.1(3) . . . . no
C11 Ce1 O11 Li1 -98.4(3) . . . . no
Br1 Ce1 O11 C15 -136.8(3) 3_666 . . . no
Br1 Ce1 O11 Li1 59.6(3) 3_666 . . . no
Br2 Ce1 O11 C15 136.6(2) 3_666 . . . no
Br2 Ce1 O11 Li1 -27.0(3) 3_666 . . . no
O11 Ce1 N13 C100 -29.2(5) . . . . no
O11 Ce1 N13 C103 152.3(6) . . . . no
C11 Ce1 N13 C100 -101.7(4) . . . . no
C11 Ce1 N13 C103 79.8(6) . . . . no
Br1 Ce1 N13 C100 74.0(4) 3_666 . . . no
Br1 Ce1 N13 C103 -104.5(6) 3_666 . . . no
Br2 Ce1 N13 C100 158.4(4) 3_666 . . . no
Br2 Ce1 N13 C103 -20.1(7) 3_666 . . . no
Br1 Ce1 C11 N11 -106.9(3) . . . . no
Br1 Ce1 C11 N12 54.5(4) . . . . no
O11 Ce1 C11 N11 -28.5(3) . . . . no
O11 Ce1 C11 N12 132.9(5) . . . . no
N13 Ce1 C11 N11 82.8(3) . . . . no
N13 Ce1 C11 N12 -115.9(5) . . . . no
Br1 Ce1 C11 N11 -87.6(4) 3_666 . . . no
Br1 Ce1 C11 N12 73.7(5) 3_666 . . . no
Br2 Ce1 C11 N11 179.1(3) 3_666 . . . no
Br2 Ce1 C11 N12 -19.6(5) 3_666 . . . no
Br1 Ce1 Br1 Ce1 0.00(3) . . 3_666 3_666 no
Br1 Ce1 Br1 Li1 -72.02(16) . . 3_666 3_666 no
O11 Ce1 Br1 Ce1 -72.94(6) . . 3_666 3_666 no
O11 Ce1 Br1 Li1 -144.96(18) . . 3_666 3_666 no
N13 Ce1 Br1 Ce1 171.01(16) . . 3_666 3_666 no
N13 Ce1 Br1 Li1 99.0(2) . . 3_666 3_666 no
C11 Ce1 Br1 Ce1 -18.8(2) . . 3_666 3_666 no
C11 Ce1 Br1 Li1 -90.8(3) . . 3_666 3_666 no
Br1 Ce1 Br2 Li1 76.35(17) . . 3_666 3_666 no
O11 Ce1 Br2 Li1 83.6(2) . . 3_666 3_666 no
N13 Ce1 Br2 Li1 -111.0(2) . . 3_666 3_666 no
C11 Ce1 Br2 Li1 148.0(2) . . 3_666 3_666 no
Ce1 Br1 Li1 Br2 107.0(2) . . . . no
Ce1 Br1 Li1 O11 -17.2(2) . . . . no
Ce1 Br1 Li1 O500 -135.7(5) . . . . no
Ce1 Br1 Li1 Br2 7.02(19) 3_666 . . . no
Ce1 Br1 Li1 O11 -117.1(3) 3_666 . . . no
Ce1 Br1 Li1 O500 124.3(4) 3_666 . . . no
Ce1 Br2 Li1 Br1 -7.10(19) 3_666 . . . no
Ce1 Br2 Li1 O11 99.0(4) 3_666 . . . no
Ce1 Br2 Li1 O500 -115.2(5) 3_666 . . . no
Ce1 O11 C15 C14 -61.5(4) . . . . no
Ce1 O11 C15 C16 116.8(4) . . . . no
Li1 O11 C15 C14 97.9(5) . . . . no
Li1 O11 C15 C16 -83.8(6) . . . . no
C15 O11 Li1 Br2 116.2(4) . . . . no
Ce1 O11 Li1 O500 131.7(5) . . . . no
C15 O11 Li1 O500 -29.2(8) . . . . no
Ce1 O11 Li1 Br2 -82.9(4) . . . . no
Ce1 O11 Li1 Br1 23.8(3) . . . . no
C15 O11 Li1 Br1 -137.1(3) . . . . no
Li1 O500 C503 C502 171.1(10) . . . . no
C503 O500 Li1 Br1 -107.0(13) . . . . no
C500 O500 Li1 Br2 168.4(8) . . . . no
C503 O500 Li1 Br2 -0.6(15) . . . . no
C503 O500 C500 C501 13.5(14) . . . . no
Li1 O500 C500 C501 -158.3(9) . . . . no
C500 O500 C503 C502 1.7(14) . . . . no
C500 O500 Li1 Br1 62.0(10) . . . . no
C500 O500 Li1 O11 -43.6(11) . . . . no
C503 O500 Li1 O11 147.4(12) . . . . no
C14 N11 C12 C13 -179.5(4) . . . . no
C11 N11 C14 C15 47.8(6) . . . . no
C11 N11 C14 C19 -133.5(4) . . . . no
C12 N11 C14 C15 -132.9(4) . . . . no
C12 N11 C14 C19 45.7(6) . . . . no
C12 N11 C11 Ce1 166.7(3) . . . . no
C12 N11 C11 N12 0.0(5) . . . . no
C14 N11 C11 Ce1 -14.0(5) . . . . no
C14 N11 C11 N12 179.3(4) . . . . no
C11 N11 C12 C13 -0.1(6) . . . . no
C11 N12 C13 C12 -0.2(6) . . . . no
C50 N12 C13 C12 179.9(5) . . . . no
C50 N12 C11 Ce1 16.8(7) . . . . no
C13 N12 C11 Ce1 -163.1(4) . . . . no
C13 N12 C11 N11 0.2(5) . . . . no
C50 N12 C11 N11 -179.9(4) . . . . no
Ce1 N13 C100 C101 -115.8(5) . . . . no
C100 N13 C103 C104 -105.6(7) . . . . no
C100 N13 C103 C105 133.0(7) . . . . no
C103 N13 C100 C102 -65.9(7) . . . . no
Ce1 N13 C100 C102 115.2(5) . . . . no
C103 N13 C100 C101 63.1(7) . . . . no
Ce1 N13 C103 C104 72.9(8) . . . . no
Ce1 N13 C103 C105 -48.5(9) . . . . no
N11 C12 C13 N12 0.2(6) . . . . no
C19 C14 C15 C16 -4.5(6) . . . . no
N11 C14 C19 C18 -177.7(4) . . . . no
C15 C14 C19 C18 0.9(6) . . . . no
C19 C14 C15 O11 174.0(4) . . . . no
N11 C14 C15 O11 -7.5(6) . . . . no
N11 C14 C15 C16 174.1(4) . . . . no
O11 C15 C16 C17 -174.2(4) . . . . no
C14 C15 C16 C160 -172.7(4) . . . . no
O11 C15 C16 C160 8.9(6) . . . . no
C14 C15 C16 C17 4.2(6) . . . . no
C15 C16 C160 C161 -57.9(5) . . . . no
C15 C16 C160 C162 63.7(5) . . . . no
C15 C16 C160 C163 -178.6(4) . . . . no
C17 C16 C160 C161 125.3(4) . . . . no
C15 C16 C17 C18 -0.7(6) . . . . no
C160 C16 C17 C18 176.3(4) . . . . no
C17 C16 C160 C162 -113.2(5) . . . . no
C17 C16 C160 C163 4.5(6) . . . . no
C16 C17 C18 C19 -2.9(6) . . . . no
C16 C17 C18 C180 -177.8(5) . . . . no
C180 C18 C19 C14 177.6(5) . . . . no
C17 C18 C180 C181 -168.5(6) . . . . no
C17 C18 C19 C14 2.7(6) . . . . no
C19 C18 C180 C183 139.5(6) . . . . no
C17 C18 C180 C183 -45.8(8) . . . . no
C19 C18 C180 C181 16.8(9) . . . . no
C17 C18 C180 C182 72.3(9) . . . . no
C19 C18 C180 C182 -102.4(8) . . . . no
O500 C500 C501 C502 -24.2(14) . . . . no
C500 C501 C502 C503 24.7(13) . . . . no
C501 C502 C503 O500 -16.8(13) . . . . no
C602 C600 C601 C602 0.4(15) 3_565 . . . no
C601 C600 C602 C601 -0.4(15) . . 3_565 3_565 no
C600 C601 C602 C600 -0.4(15) . . . 3_565 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C161 H61A O11 0.9800 2.3700 3.019(6) 123.00 . yes
C162 H62C O11 0.9800 2.5800 3.206(6) 122.00 . yes


