#------------------------------------------------------------------------------
#$Date: 2017-08-24 06:08:38 +0300 (Thu, 24 Aug 2017) $
#$Revision: 199914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228976.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7228976
loop_
_publ_author_name
'Batrice, Rami J.'
'Ridenour, J. August'
'Ayscue III, R. Lee'
'Bertke, Jeffery A.'
'Knope, Karah E.'
_publ_section_title
;
 Synthesis, structure, and photoluminescent behaviour of molecular
 lanthanide--2-thiophenecarboxylate--2,2′:6′,2′′-terpyridine
 materials
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01192J
_journal_year                    2017
_chemical_formula_moiety         'C60 H44 Ce2 N6 O14 S6, 0.69(H2 O)'
_chemical_formula_sum            'C60 H45.39 Ce2 N6 O14.69 S6'
_chemical_formula_weight         1558.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-04-06
_audit_creation_method
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-04-17 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0450(6)
_cell_length_b                   25.8165(12)
_cell_length_c                   9.6836(4)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.27
_cell_volume                     2979.9(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.146
_diffrn_reflns_theta_min         2.326
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  0.8512
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.6685.
The λ/2 correction factor is Not present.
;
_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    1.737
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     1002
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0254
_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)+(0.0153P)²+2.5824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5802
_reflns_number_total             6588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01192j2.cif
_cod_data_source_block           final_a_CCDC10
_cod_database_code               7228976
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.785
_shelx_estimated_absorpt_t_min   0.456
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O7-H7A = O7-H7B
 0.86 with sigma of 0.02
 O8-H8A = O8-H8B
 0.86 with sigma of 0.02
 H8A-H8B
 1.35 with sigma of 0.02
 H7B-H7A
 1.35 with sigma of 0.02
 S3A-C27 \\sim S3-C27 \\sim S2-C22 \\sim S2A-C22 \\sim S1A-C17 \\sim S1-C17
 with sigma of 0.01
 S3A-C30A \\sim S3-C30 \\sim S2-C25 \\sim S2A-C25A \\sim S1-C20 \\sim S1A-C20A
 with sigma of 0.01
 C20-C19 \\sim C20A-C19A \\sim C25-C24 \\sim C25A-C24A \\sim C30-C29 \\sim
C30A-C29A
 with sigma of 0.01
 C28-C27 \\sim C28A-C27 \\sim C23A-C22 \\sim C23-C22 \\sim C18A-C17 \\sim
C18-C17
 with sigma of 0.01
 C29A-C28A \\sim C29-C28 \\sim C24A-C23A \\sim C24-C23 \\sim C19A-C18A \\sim
C19-C18
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim S1A \\sim C17 \\sim C18 \\sim C18A \\sim C19 \\sim C19A \\sim C20
\\sim C20A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S2 \\sim S2A \\sim C22 \\sim C23 \\sim C23A \\sim C24 \\sim C24A \\sim C25
\\sim C25A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
S3 \\sim S3A \\sim C27 \\sim C28 \\sim C28A \\sim C29 \\sim C29A \\sim C30
\\sim C30A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S1A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=1-FVAR(1)
 Sof(S1)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
 Sof(S2A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=1-FVAR(2)
 Sof(S2)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=FVAR(2)
 Sof(S3A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(3)
 Sof(S3)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(3)
 Sof(O8)=Sof(H8A)=Sof(H8B)=FVAR(4)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C18A(H18A), C19(H19), C19A(H19A), C20(H20),
 C20A(H20A), C23(H23), C23A(H23A), C24(H24), C24A(H24A), C25(H25), C25A(H25A),
 C28(H28), C28A(H28A), C29(H29), C29A(H29A), C30(H30), C30A(H30A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.51775(2) 0.59834(2) 0.59809(2) 0.01063(4) Uani 1 1 d . U . . .
S1 S 0.24216(14) 0.55674(7) 1.00340(16) 0.0181(3) Uani 0.693(3) 1 d D U P A 1
S1A S 0.1434(4) 0.6365(2) 0.8157(5) 0.0156(8) Uani 0.307(3) 1 d D U P A 2
S2 S 0.12281(19) 0.56213(9) 0.4270(3) 0.0169(5) Uani 0.458(3) 1 d D U P B 1
S2A S 0.12667(16) 0.46536(8) 0.2629(2) 0.0169(4) Uani 0.542(3) 1 d D U P B 2
S3 S 0.8881(2) 0.70460(9) 0.6604(2) 0.0187(4) Uani 0.571(3) 1 d D U P C 1
S3A S 0.9696(3) 0.67588(16) 0.4059(3) 0.0267(6) Uani 0.429(3) 1 d D U P C 2
O1 O 0.41579(14) 0.55982(6) 0.80094(18) 0.0253(4) Uani 1 1 d . U . . .
O2 O 0.35240(13) 0.63362(6) 0.70277(16) 0.0183(3) Uani 1 1 d . U . . .
O3 O 0.36298(13) 0.54737(6) 0.48516(17) 0.0203(4) Uani 1 1 d . U . . .
O4 O 0.37626(13) 0.47968(6) 0.34605(16) 0.0194(3) Uani 1 1 d . U . . .
O5 O 0.70717(12) 0.63104(6) 0.56656(16) 0.0179(3) Uani 1 1 d . U . . .
O6 O 0.77632(13) 0.60258(6) 0.37764(16) 0.0198(3) Uani 1 1 d . U . . .
O7 O 0.56272(14) 0.57074(7) 0.35952(17) 0.0219(4) Uani 1 1 d D U . . .
H7A H 0.6305(15) 0.5759(10) 0.354(3) 0.033 Uiso 1 1 d DR . . . .
H7B H 0.536(2) 0.5456(8) 0.320(3) 0.033 Uiso 1 1 d DR . . . .
O8 O 0.5021(4) 0.4708(2) 0.8993(5) 0.0270(18) Uani 0.349(6) 1 d D U P . .
H8A H 0.469(6) 0.4995(16) 0.907(8) 0.041 Uiso 0.349(6) 1 d DR . P . .
H8B H 0.460(5) 0.453(2) 0.841(7) 0.041 Uiso 0.349(6) 1 d DR . P . .
N1 N 0.41262(15) 0.66888(7) 0.42740(18) 0.0140(4) Uani 1 1 d . U . . .
N2 N 0.55087(14) 0.69927(7) 0.65947(18) 0.0126(4) Uani 1 1 d . U . . .
N3 N 0.62867(16) 0.62370(8) 0.84415(19) 0.0200(4) Uani 1 1 d . U . . .
C1 C 0.34157(19) 0.65310(9) 0.3150(2) 0.0186(5) Uani 1 1 d . U . . .
H1 H 0.3355 0.6170 0.2963 0.022 Uiso 1 1 calc R . . . .
C2 C 0.27715(19) 0.68648(9) 0.2256(2) 0.0209(5) Uani 1 1 d . U . . .
H2 H 0.2280 0.6737 0.1474 0.025 Uiso 1 1 calc R . . . .
C3 C 0.28583(19) 0.73890(9) 0.2524(2) 0.0213(5) Uani 1 1 d . U . . .
H3 H 0.2434 0.7630 0.1922 0.026 Uiso 1 1 calc R . . . .
C4 C 0.35695(19) 0.75586(9) 0.3678(2) 0.0186(5) Uani 1 1 d . U . . .
H4 H 0.3629 0.7918 0.3885 0.022 Uiso 1 1 calc R . . . .
C5 C 0.41993(18) 0.72029(8) 0.4539(2) 0.0136(4) Uani 1 1 d . U . . .
C6 C 0.50075(18) 0.73671(8) 0.5770(2) 0.0142(5) Uani 1 1 d . U . . .
C7 C 0.5232(2) 0.78908(9) 0.6041(2) 0.0188(5) Uani 1 1 d . U . . .
H7 H 0.4872 0.8149 0.5437 0.023 Uiso 1 1 calc R . . . .
C8 C 0.5982(2) 0.80284(9) 0.7195(3) 0.0232(5) Uani 1 1 d . U . . .
H8 H 0.6142 0.8383 0.7401 0.028 Uiso 1 1 calc R . . . .
C9 C 0.64942(19) 0.76459(9) 0.8042(2) 0.0216(5) Uani 1 1 d . U . . .
H9 H 0.7012 0.7733 0.8843 0.026 Uiso 1 1 calc R . . . .
C10 C 0.62490(18) 0.71303(9) 0.7718(2) 0.0164(5) Uani 1 1 d . U . . .
C11 C 0.67597(19) 0.67072(9) 0.8638(2) 0.0186(5) Uani 1 1 d . U . . .
C12 C 0.7662(2) 0.67914(11) 0.9688(2) 0.0283(6) Uani 1 1 d . U . . .
H12 H 0.8017 0.7121 0.9784 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8036(2) 0.63938(12) 1.0582(3) 0.0341(7) Uani 1 1 d . U . . .
H13 H 0.8642 0.6449 1.1310 0.041 Uiso 1 1 calc R . . . .
C14 C 0.7530(2) 0.59199(12) 1.0418(3) 0.0361(7) Uani 1 1 d . U . . .
H14 H 0.7761 0.5643 1.1040 0.043 Uiso 1 1 calc R . . . .
C15 C 0.6669(2) 0.58546(10) 0.9316(2) 0.0291(6) Uani 1 1 d . U . . .
H15 H 0.6335 0.5522 0.9175 0.035 Uiso 1 1 calc R . . . .
C16 C 0.34539(19) 0.59623(9) 0.7851(2) 0.0170(5) Uani 1 1 d . U . . .
C17 C 0.24951(18) 0.59661(8) 0.8659(2) 0.0156(4) Uani 1 1 d D U . . .
C18 C 0.1562(6) 0.6279(4) 0.8419(9) 0.0154(14) Uani 0.693(3) 1 d D U P A 1
H18 H 0.1461 0.6528 0.7690 0.019 Uiso 0.693(3) 1 calc R . P A 1
C18A C 0.2349(14) 0.5663(6) 0.9791(14) 0.020(2) Uani 0.307(3) 1 d D U P A 2
H18A H 0.2888 0.5417 1.0187 0.024 Uiso 0.307(3) 1 calc R . P A 2
C19 C 0.0760(8) 0.6203(3) 0.9341(9) 0.0165(11) Uani 0.693(3) 1 d D U P A 1
H19 H 0.0073 0.6386 0.9312 0.020 Uiso 0.693(3) 1 calc R . P A 1
C19A C 0.1325(13) 0.5752(8) 1.031(2) 0.018(2) Uani 0.307(3) 1 d D U P A 2
H19A H 0.1078 0.5587 1.1092 0.022 Uiso 0.307(3) 1 calc R . P A 2
C20 C 0.1135(5) 0.5824(3) 1.0272(10) 0.0163(11) Uani 0.693(3) 1 d D U P A 1
H20 H 0.0727 0.5711 1.0987 0.020 Uiso 0.693(3) 1 calc R . P A 1
C20A C 0.0767(19) 0.6118(8) 0.948(2) 0.017(2) Uani 0.307(3) 1 d D U P A 2
H20A H 0.0043 0.6234 0.9620 0.020 Uiso 0.307(3) 1 calc R . P A 2
C21 C 0.32075(18) 0.51301(8) 0.4020(2) 0.0128(4) Uani 1 1 d . U . . .
C22 C 0.19726(17) 0.51258(8) 0.3675(2) 0.0128(4) Uani 1 1 d D U . . .
C23 C 0.1299(8) 0.4772(4) 0.2922(11) 0.0194(18) Uani 0.458(3) 1 d D U P B 1
H23 H 0.1588 0.4474 0.2521 0.023 Uiso 0.458(3) 1 calc R . P B 1
C23A C 0.1224(7) 0.5467(3) 0.4117(11) 0.0191(16) Uani 0.542(3) 1 d D U P B 2
H23A H 0.1460 0.5742 0.4743 0.023 Uiso 0.542(3) 1 calc R . P B 2
C24 C 0.0140(10) 0.4880(6) 0.278(2) 0.0183(16) Uani 0.458(3) 1 d D U P B 1
H24 H -0.0445 0.4679 0.2277 0.022 Uiso 0.458(3) 1 calc R . P B 1
C24A C 0.0080(9) 0.5387(6) 0.359(2) 0.0173(14) Uani 0.542(3) 1 d D U P B 2
H24A H -0.0529 0.5601 0.3751 0.021 Uiso 0.542(3) 1 calc R . P B 2
C25 C 0.0016(10) 0.5322(7) 0.349(2) 0.0158(18) Uani 0.458(3) 1 d D U P B 1
H25 H -0.0704 0.5461 0.3563 0.019 Uiso 0.458(3) 1 calc R . P B 1
C25A C 0.0010(8) 0.4949(5) 0.2808(18) 0.0163(15) Uani 0.542(3) 1 d D U P B 2
H25A H -0.0690 0.4813 0.2384 0.020 Uiso 0.542(3) 1 calc R . P B 2
C26 C 0.78015(18) 0.62975(8) 0.4848(2) 0.0143(4) Uani 1 1 d . U . . .
C27 C 0.87656(18) 0.66605(9) 0.5182(2) 0.0163(5) Uani 1 1 d D U . . .
C28 C 0.9617(8) 0.6753(5) 0.4416(9) 0.0255(17) Uani 0.571(3) 1 d D U P C 1
H28 H 0.9683 0.6570 0.3581 0.031 Uiso 0.571(3) 1 calc R . P C 1
C28A C 0.8961(11) 0.7001(5) 0.6279(11) 0.022(2) Uani 0.429(3) 1 d D U P C 2
H28A H 0.8496 0.7015 0.6991 0.027 Uiso 0.429(3) 1 calc R . P C 2
C29 C 1.0388(10) 0.7138(3) 0.4952(11) 0.0228(14) Uani 0.571(3) 1 d D U P C 1
H29 H 1.1032 0.7240 0.4558 0.027 Uiso 0.571(3) 1 calc R . P C 1
C29A C 0.9899(12) 0.7330(8) 0.6279(17) 0.0217(17) Uani 0.429(3) 1 d D U P C 2
H29A H 1.0175 0.7569 0.6994 0.026 Uiso 0.429(3) 1 calc R . P C 2
C30 C 1.0060(8) 0.7340(5) 0.6125(12) 0.0184(14) Uani 0.571(3) 1 d D U P C 1
H30 H 1.0443 0.7617 0.6635 0.022 Uiso 0.571(3) 1 calc R . P C 1
C30A C 1.0340(12) 0.7247(5) 0.5086(15) 0.0219(18) Uani 0.429(3) 1 d D U P C 2
H30A H 1.0951 0.7442 0.4839 0.026 Uiso 0.429(3) 1 calc R . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ce1 N1 119.18(5) . .
O1 Ce1 N2 105.61(5) . .
O1 Ce1 C16 25.33(6) . .
O2 Ce1 O1 50.51(5) . .
O2 Ce1 O7 138.22(5) . .
O2 Ce1 N1 70.74(5) . .
O2 Ce1 N2 70.31(5) . .
O2 Ce1 N3 82.79(5) . .
O2 Ce1 C16 25.23(6) . .
O3 Ce1 O1 73.83(6) . .
O3 Ce1 O2 77.08(5) . .
O3 Ce1 O5 142.26(5) . .
O3 Ce1 O7 71.80(5) . .
O3 Ce1 N1 79.84(5) . .
O3 Ce1 N2 135.18(5) . .
O3 Ce1 N3 143.33(6) . .
O3 Ce1 C16 72.63(6) . .
O4 Ce1 O1 78.87(5) 3_666 .
O4 Ce1 O2 129.37(5) 3_666 .
O4 Ce1 O3 89.75(5) 3_666 .
O4 Ce1 O5 81.11(5) 3_666 .
O4 Ce1 O7 78.14(5) 3_666 .
O4 Ce1 N1 154.81(5) 3_666 .
O4 Ce1 N2 134.81(5) 3_666 .
O4 Ce1 N3 79.71(6) 3_666 .
O4 Ce1 C16 104.16(6) 3_666 .
O5 Ce1 O1 138.28(5) . .
O5 Ce1 O2 135.58(5) . .
O5 Ce1 O7 70.49(5) . .
O5 Ce1 N1 93.12(5) . .
O5 Ce1 N2 65.77(5) . .
O5 Ce1 N3 70.93(6) . .
O5 Ce1 C16 145.11(5) . .
O7 Ce1 O1 138.33(6) . .
O7 Ce1 N1 76.83(5) . .
O7 Ce1 N2 115.28(5) . .
O7 Ce1 N3 137.82(6) . .
O7 Ce1 C16 144.35(6) . .
N1 Ce1 N2 61.01(5) . .
N1 Ce1 C16 94.61(6) . .
N2 Ce1 C16 88.70(6) . .
N3 Ce1 O1 69.71(6) . .
N3 Ce1 N1 121.71(6) . .
N3 Ce1 N2 61.36(6) . .
N3 Ce1 C16 76.09(6) . .
C17 S1 C20 91.2(3) . .
C17 S1A C20A 88.5(8) . .
C22 S2 C25 88.3(6) . .
C25A S2A C22 89.7(5) . .
C27 S3 C30 90.8(4) . .
C27 S3A C30A 91.4(6) . .
C16 O1 Ce1 90.32(13) . .
C16 O2 Ce1 96.07(13) . .
C21 O3 Ce1 153.10(14) . .
C21 O4 Ce1 140.67(14) . 3_666
C26 O5 Ce1 142.98(14) . .
Ce1 O7 H7A 110.6(18) . .
Ce1 O7 H7B 122(2) . .
H7A O7 H7B 116(2) . .
H8A O8 H8B 107(3) . .
C1 N1 Ce1 119.09(14) . .
C1 N1 C5 117.81(19) . .
C5 N1 Ce1 122.88(14) . .
C6 N2 Ce1 121.80(14) . .
C6 N2 C10 118.58(19) . .
C10 N2 Ce1 119.50(14) . .
C11 N3 Ce1 120.09(14) . .
C15 N3 Ce1 118.12(16) . .
C15 N3 C11 118.5(2) . .
N1 C1 H1 118.2 . .
N1 C1 C2 123.6(2) . .
C2 C1 H1 118.2 . .
C1 C2 H2 120.9 . .
C1 C2 C3 118.3(2) . .
C3 C2 H2 120.9 . .
C2 C3 H3 120.5 . .
C4 C3 C2 119.1(2) . .
C4 C3 H3 120.5 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.9(2) . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.3(2) . .
N1 C5 C6 116.66(19) . .
C4 C5 C6 122.0(2) . .
N2 C6 C5 117.28(19) . .
N2 C6 C7 121.9(2) . .
C7 C6 C5 120.8(2) . .
C6 C7 H7 120.4 . .
C8 C7 C6 119.2(2) . .
C8 C7 H7 120.4 . .
C7 C8 H8 120.5 . .
C9 C8 C7 119.0(2) . .
C9 C8 H8 120.5 . .
C8 C9 H9 120.3 . .
C8 C9 C10 119.5(2) . .
C10 C9 H9 120.3 . .
N2 C10 C9 121.9(2) . .
N2 C10 C11 117.3(2) . .
C9 C10 C11 120.8(2) . .
N3 C11 C10 116.67(19) . .
N3 C11 C12 121.0(2) . .
C12 C11 C10 122.3(2) . .
C11 C12 H12 120.3 . .
C13 C12 C11 119.5(3) . .
C13 C12 H12 120.3 . .
C12 C13 H13 120.2 . .
C14 C13 C12 119.7(2) . .
C14 C13 H13 120.2 . .
C13 C14 H14 121.0 . .
C13 C14 C15 118.1(3) . .
C15 C14 H14 121.0 . .
N3 C15 C14 123.2(3) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
O1 C16 Ce1 64.35(12) . .
O1 C16 O2 122.8(2) . .
O1 C16 C17 120.1(2) . .
O2 C16 Ce1 58.69(11) . .
O2 C16 C17 117.1(2) . .
C17 C16 Ce1 173.74(15) . .
C16 C17 S1 122.82(17) . .
C16 C17 S1A 118.4(2) . .
C18 C17 S1 110.8(3) . .
C18 C17 C16 126.4(4) . .
C18A C17 S1A 113.8(7) . .
C18A C17 C16 127.8(7) . .
C17 C18 H18 122.4 . .
C17 C18 C19 115.2(6) . .
C19 C18 H18 122.4 . .
C17 C18A H18A 122.9 . .
C17 C18A C19A 114.2(14) . .
C19A C18A H18A 122.9 . .
C18 C19 H19 125.5 . .
C20 C19 C18 109.0(8) . .
C20 C19 H19 125.5 . .
C18A C19A H19A 126.8 . .
C20A C19A C18A 106(2) . .
C20A C19A H19A 126.8 . .
S1 C20 H20 123.1 . .
C19 C20 S1 113.8(7) . .
C19 C20 H20 123.1 . .
S1A C20A H20A 121.5 . .
C19A C20A S1A 117.0(17) . .
C19A C20A H20A 121.5 . .
O3 C21 O4 124.6(2) . .
O3 C21 C22 116.87(19) . .
O4 C21 C22 118.54(19) . .
C21 C22 S2 118.59(16) . .
C21 C22 S2A 122.15(16) . .
C23 C22 S2 112.4(4) . .
C23 C22 C21 129.0(5) . .
C23A C22 S2A 110.2(4) . .
C23A C22 C21 127.6(4) . .
C22 C23 H23 122.4 . .
C22 C23 C24 115.2(10) . .
C24 C23 H23 122.4 . .
C22 C23A H23A 121.9 . .
C22 C23A C24A 116.3(9) . .
C24A C23A H23A 121.9 . .
C23 C24 H24 126.4 . .
C25 C24 C23 107.2(14) . .
C25 C24 H24 126.4 . .
C23A C24A H24A 126.2 . .
C25A C24A C23A 107.7(12) . .
C25A C24A H24A 126.2 . .
S2 C25 H25 121.6 . .
C24 C25 S2 116.9(13) . .
C24 C25 H25 121.6 . .
S2A C25A H25A 122.0 . .
C24A C25A S2A 116.1(11) . .
C24A C25A H25A 122.0 . .
O5 C26 C27 115.95(19) . .
O6 C26 O5 126.1(2) . .
O6 C26 C27 117.89(19) . .
C26 C27 S3 121.15(17) . .
C26 C27 S3A 121.56(18) . .
C28 C27 S3 111.0(4) . .
C28 C27 C26 127.8(4) . .
C28A C27 S3A 110.2(5) . .
C28A C27 C26 127.7(5) . .
C27 C28 H28 122.3 . .
C27 C28 C29 115.5(8) . .
C29 C28 H28 122.3 . .
C27 C28A H28A 122.2 . .
C27 C28A C29A 115.7(11) . .
C29A C28A H28A 122.2 . .
C28 C29 H29 125.6 . .
C30 C29 C28 108.8(11) . .
C30 C29 H29 125.6 . .
C28A C29A H29A 125.8 . .
C30A C29A C28A 108.4(15) . .
C30A C29A H29A 125.8 . .
S3 C30 H30 123.1 . .
C29 C30 S3 113.9(9) . .
C29 C30 H30 123.1 . .
S3A C30A H30A 122.9 . .
C29A C30A S3A 114.2(13) . .
C29A C30A H30A 122.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.6551(16) .
Ce1 O2 2.5307(15) .
Ce1 O3 2.4116(15) .
Ce1 O4 2.4044(15) 3_666
Ce1 O5 2.4924(15) .
Ce1 O7 2.5492(16) .
Ce1 N1 2.6551(18) .
Ce1 N2 2.6894(18) .
Ce1 N3 2.6411(18) .
Ce1 C16 2.945(2) .
S1 C17 1.696(2) .
S1 C20 1.731(5) .
S1A C17 1.659(4) .
S1A C20A 1.730(9) .
S2 C22 1.709(3) .
S2 C25 1.726(8) .
S2A C22 1.728(2) .
S2A C25A 1.726(7) .
S3 C27 1.689(3) .
S3 C30 1.731(6) .
S3A C27 1.689(3) .
S3A C30A 1.720(8) .
O1 C16 1.260(3) .
O2 C16 1.263(3) .
O3 C21 1.256(3) .
O4 Ce1 2.4045(15) 3_666
O4 C21 1.259(3) .
O5 C26 1.265(3) .
O6 C26 1.248(3) .
O7 H7A 0.837(16) .
O7 H7B 0.797(16) .
O8 H8A 0.85(2) .
O8 H8B 0.84(2) .
N1 C1 1.348(3) .
N1 C5 1.352(3) .
N2 C6 1.341(3) .
N2 C10 1.351(3) .
N3 C11 1.343(3) .
N3 C15 1.339(3) .
C1 H1 0.9500 .
C1 C2 1.379(3) .
C2 H2 0.9500 .
C2 C3 1.379(3) .
C3 H3 0.9500 .
C3 C4 1.378(3) .
C4 H4 0.9500 .
C4 C5 1.390(3) .
C5 C6 1.488(3) .
C6 C7 1.396(3) .
C7 H7 0.9500 .
C7 C8 1.380(3) .
C8 H8 0.9500 .
C8 C9 1.372(4) .
C9 H9 0.9500 .
C9 C10 1.390(3) .
C10 C11 1.486(3) .
C11 C12 1.394(3) .
C12 H12 0.9500 .
C12 C13 1.376(4) .
C13 H13 0.9500 .
C13 C14 1.365(4) .
C14 H14 0.9500 .
C14 C15 1.387(4) .
C15 H15 0.9500 .
C16 C17 1.485(3) .
C17 C18 1.377(6) .
C17 C18A 1.378(8) .
C18 H18 0.9500 .
C18 C19 1.419(8) .
C18A H18A 0.9500 .
C18A C19A 1.417(10) .
C19 H19 0.9500 .
C19 C20 1.363(5) .
C19A H19A 0.9500 .
C19A C20A 1.356(7) .
C20 H20 0.9500 .
C20A H20A 0.9500 .
C21 C22 1.477(3) .
C22 C23 1.362(7) .
C22 C23A 1.373(6) .
C23 H23 0.9500 .
C23 C24 1.411(9) .
C23A H23A 0.9500 .
C23A C24A 1.414(9) .
C24 H24 0.9500 .
C24 C25 1.353(7) .
C24A H24A 0.9500 .
C24A C25A 1.355(6) .
C25 H25 0.9500 .
C25A H25A 0.9500 .
C26 C27 1.491(3) .
C27 C28 1.370(7) .
C27 C28A 1.374(7) .
C28 H28 0.9500 .
C28 C29 1.406(9) .
C28A H28A 0.9500 .
C28A C29A 1.414(10) .
C29 H29 0.9500 .
C29 C30 1.359(6) .
C29A H29A 0.9500 .
C29A C30A 1.356(7) .
C30 H30 0.9500 .
C30A H30A 0.9500 .
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
Ce1 O1 C16 O2 -5.4(2) .
Ce1 O1 C16 C17 175.03(18) .
Ce1 O2 C16 O1 5.7(2) .
Ce1 O2 C16 C17 -174.72(16) .
Ce1 O3 C21 O4 13.7(5) .
Ce1 O3 C21 C22 -165.7(2) .
Ce1 O4 C21 O3 73.9(3) 3_666
Ce1 O4 C21 C22 -106.7(2) 3_666
Ce1 O5 C26 O6 -5.9(4) .
Ce1 O5 C26 C27 171.30(15) .
Ce1 N1 C1 C2 175.32(18) .
Ce1 N1 C5 C4 -174.93(15) .
Ce1 N1 C5 C6 6.7(2) .
Ce1 N2 C6 C5 3.7(2) .
Ce1 N2 C6 C7 -175.96(15) .
Ce1 N2 C10 C9 176.68(16) .
Ce1 N2 C10 C11 -5.9(2) .
Ce1 N3 C11 C10 25.8(2) .
Ce1 N3 C11 C12 -156.12(17) .
Ce1 N3 C15 C14 159.5(2) .
S1 C17 C18 C19 -0.3(11) .
S1A C17 C18A C19A 0(2) .
S2 C22 C23 C24 0.0(15) .
S2A C22 C23A C24A -3.4(14) .
S3 C27 C28 C29 0.0(12) .
S3A C27 C28A C29A -3.2(17) .
O1 C16 C17 S1 12.5(3) .
O1 C16 C17 S1A -165.5(3) .
O1 C16 C17 C18 -167.3(6) .
O1 C16 C17 C18A 12.8(11) .
O2 C16 C17 S1 -167.06(18) .
O2 C16 C17 S1A 14.9(4) .
O2 C16 C17 C18 13.1(6) .
O2 C16 C17 C18A -166.8(11) .
O3 C21 C22 S2 6.9(3) .
O3 C21 C22 S2A -176.08(18) .
O3 C21 C22 C23 -173.1(7) .
O3 C21 C22 C23A 2.7(7) .
O4 C21 C22 S2 -172.5(2) .
O4 C21 C22 S2A 4.5(3) .
O4 C21 C22 C23 7.5(7) .
O4 C21 C22 C23A -176.7(6) .
O5 C26 C27 S3 2.1(3) .
O5 C26 C27 S3A -170.1(2) .
O5 C26 C27 C28 -174.5(7) .
O5 C26 C27 C28A 0.9(9) .
O6 C26 C27 S3 179.56(19) .
O6 C26 C27 S3A 7.3(3) .
O6 C26 C27 C28 2.9(7) .
O6 C26 C27 C28A 178.3(9) .
N1 C1 C2 C3 0.0(4) .
N1 C5 C6 N2 -6.7(3) .
N1 C5 C6 C7 173.0(2) .
N2 C6 C7 C8 -0.6(3) .
N2 C10 C11 N3 -12.7(3) .
N2 C10 C11 C12 169.2(2) .
N3 C11 C12 C13 -3.5(3) .
C1 N1 C5 C4 -0.4(3) .
C1 N1 C5 C6 -178.79(18) .
C1 C2 C3 C4 -0.8(3) .
C2 C3 C4 C5 1.0(3) .
C3 C4 C5 N1 -0.4(3) .
C3 C4 C5 C6 177.9(2) .
C4 C5 C6 N2 174.9(2) .
C4 C5 C6 C7 -5.4(3) .
C5 N1 C1 C2 0.6(3) .
C5 C6 C7 C8 179.73(19) .
C6 N2 C10 C9 0.5(3) .
C6 N2 C10 C11 177.90(18) .
C6 C7 C8 C9 0.4(3) .
C7 C8 C9 C10 0.2(3) .
C8 C9 C10 N2 -0.7(3) .
C8 C9 C10 C11 -178.0(2) .
C9 C10 C11 N3 164.7(2) .
C9 C10 C11 C12 -13.4(3) .
C10 N2 C6 C5 179.80(18) .
C10 N2 C6 C7 0.1(3) .
C10 C11 C12 C13 174.4(2) .
C11 N3 C15 C14 0.1(4) .
C11 C12 C13 C14 1.1(4) .
C12 C13 C14 C15 1.8(4) .
C13 C14 C15 N3 -2.4(4) .
C15 N3 C11 C10 -175.1(2) .
C15 N3 C11 C12 2.9(3) .
C16 C17 C18 C19 179.6(7) .
C16 C17 C18A C19A -178.6(13) .
C17 S1 C20 C19 0.0(7) .
C17 S1A C20A C19A 1.4(19) .
C17 C18 C19 C20 0.2(13) .
C17 C18A C19A C20A 1(3) .
C18 C19 C20 S1 -0.1(11) .
C18A C19A C20A S1A -2(3) .
C20 S1 C17 C16 -179.7(4) .
C20 S1 C17 C18 0.2(6) .
C20A S1A C17 C16 177.9(9) .
C20A S1A C17 C18A -0.6(14) .
C21 C22 C23 C24 179.9(11) .
C21 C22 C23A C24A 177.7(11) .
C22 S2 C25 C24 -1.8(16) .
C22 S2A C25A C24A 1.0(13) .
C22 C23 C24 C25 -1(2) .
C22 C23A C24A C25A 4.0(19) .
C23 C24 C25 S2 2(2) .
C23A C24A C25A S2A -2.9(19) .
C25 S2 C22 C21 -179.0(8) .
C25 S2 C22 C23 1.0(10) .
C25A S2A C22 C21 -179.7(6) .
C25A S2A C22 C23A 1.4(8) .
C26 C27 C28 C29 176.9(7) .
C26 C27 C28A C29A -175.1(11) .
C27 S3 C30 C29 -2.5(10) .
C27 S3A C30A C29A 1.9(13) .
C27 C28 C29 C30 -1.8(14) .
C27 C28A C29A C30A 5(2) .
C28 C29 C30 S3 2.8(14) .
C28A C29A C30A S3A -4(2) .
C30 S3 C27 C26 -175.8(5) .
C30 S3 C27 C28 1.4(8) .
C30A S3A C27 C26 173.2(6) .
C30A S3A C27 C28A 0.7(9) .
