data_cesc2c81
_audit_creation_date               2024-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety          
 'C Ce1 Sc2, 0.5(C160), C36 H44 N4 Ni, 2(C6 H6)'
_chemical_formula_sum              'C129 H56 Ce N4 Ni Sc2'
_chemical_formula_weight           1950.52
_chemical_melting_point            ?
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'
 'Ni' 'Ni' -3.0029 0.5091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sc' 'Sc' 0.3119 1.5331 '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             12
_space_group_name_H-M_alt          'C 1 2/m 1'
_space_group_name_Hall             '-C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'

_cell_length_a                     25.2433(6)
_cell_length_b                     15.0739(4)
_cell_length_c                     19.7436(5)
_cell_angle_alpha                  90
_cell_angle_beta                   95.3560(10)
_cell_angle_gamma                  90
_cell_volume                       7479.9(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9982
_cell_measurement_temperature      120(2)
_cell_measurement_theta_max        74.58
_cell_measurement_theta_min        2.25
_shelx_estimated_absorpt_T_max     0.819
_shelx_estimated_absorpt_T_min     0.490
_exptl_absorpt_coefficient_mu      6.940
_exptl_absorpt_correction_T_max    0.812
_exptl_absorpt_correction_T_min    0.539
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1142 before and 0.0623 after correction. The Ratio of minimum to maximum transmission is 0.5435. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear dark black'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     dark
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      1.732
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3944
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0500
_diffrn_reflns_av_unetI/netI       0.0282
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.992
_diffrn_reflns_limit_h_max         27
_diffrn_reflns_limit_h_min         -31
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              65836
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.992
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           74.626
_diffrn_reflns_theta_min           2.248
_diffrn_ambient_temperature        120.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.992
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7023
_reflns_number_total               7919
_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         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_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           1.778
_refine_diff_density_min           -2.014
_refine_diff_density_rms           0.155
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.071
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1051
_refine_ls_number_reflns           7919
_refine_ls_number_restraints       1212
_refine_ls_R_factor_all            0.1006
_refine_ls_R_factor_gt             0.0936
_refine_ls_restrained_S_all        1.130
_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)+(0.1253P)²+97.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2468
_refine_ls_wR_factor_ref           0.2530
_refine_special_details            ?
_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
 C3S_$1-C2S_$1
 1.4 with sigma of 0.01
 C36-C35 \\sim C35-C58 \\sim C58-C59 \\sim C59-C37 \\sim C37-C36
 with sigma of 0.02
 C36-C58 \\sim C36-C59 \\sim C35-C59 \\sim C35-C37 \\sim C58-C37
 with sigma of 0.02
 C19-C18 \\sim C18-C17 \\sim C17-C39 \\sim C39-C40 \\sim C40-C19
 with sigma of 0.02
 C19-C17 \\sim C19-C39 \\sim C18-C39 \\sim C18-C40 \\sim C17-C40
 with sigma of 0.02
 C3-C2 \\sim C2-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C3
 with sigma of 0.02
 C3-C13 \\sim C3-C14 \\sim C2-C14 \\sim C2-C15 \\sim C13-C15
 with sigma of 0.02
 C7-C6 \\sim C6-C5 \\sim C5-C21 \\sim C21-C22 \\sim C22-C7
 with sigma of 0.02
 C7-C5 \\sim C7-C21 \\sim C6-C21 \\sim C6-C22 \\sim C5-C22
 with sigma of 0.02
 C24-C47 \\sim C47-C48 \\sim C48-C26 \\sim C26-C25 \\sim C25-C24
 with sigma of 0.02
 C24-C48 \\sim C24-C26 \\sim C47-C26 \\sim C47-C25 \\sim C48-C25
 with sigma of 0.02
 C28-C29 \\sim C29-C11 \\sim C11-C10 \\sim C10-C9 \\sim C9-C28
 with sigma of 0.02
 C28-C11 \\sim C28-C10 \\sim C29-C10 \\sim C29-C9 \\sim C11-C9
 with sigma of 0.02
 C31-C55 \\sim C55-C56 \\sim C56-C33 \\sim C33-C32 \\sim C32-C31
 with sigma of 0.02
 C31-C56 \\sim C31-C33 \\sim C55-C33 \\sim C55-C32 \\sim C56-C32
 with sigma of 0.02
 C72-C53 \\sim C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C72
 with sigma of 0.02
 C72-C52 \\sim C72-C51 \\sim C53-C51 \\sim C53-C50 \\sim C52-C50
 with sigma of 0.02
 C73-C77 \\sim C77-C76 \\sim C76-C75 \\sim C75-C74 \\sim C74-C73
 with sigma of 0.02
 C73-C76 \\sim C73-C75 \\sim C77-C75 \\sim C77-C74 \\sim C76-C74
 with sigma of 0.02
 C67-C80 \\sim C80-C70 \\sim C70-C69 \\sim C69-C68 \\sim C68-C67
 with sigma of 0.02
 C67-C70 \\sim C67-C69 \\sim C80-C69 \\sim C80-C68 \\sim C70-C68
 with sigma of 0.02
 C63-C62 \\sim C62-C61 \\sim C61-C79 \\sim C79-C64 \\sim C64-C63
 with sigma of 0.02
 C63-C61 \\sim C63-C79 \\sim C62-C79 \\sim C62-C64 \\sim C61-C64
 with sigma of 0.02
 C44-C43 \\sim C43-C42 \\sim C42-C66 \\sim C66-C45 \\sim C45-C44
 with sigma of 0.02
 C44-C42 \\sim C44-C66 \\sim C43-C66 \\sim C43-C45 \\sim C42-C45
 with sigma of 0.02
 C1-C2 \\sim C1-C6 \\sim C1-C10
 with sigma of 0.02
 C2-C6 \\sim C6-C10 \\sim C10-C2
 with sigma of 0.02
 C4-C3 \\sim C4-C5 \\sim C4-C18
 with sigma of 0.02
 C3-C5 \\sim C5-C18 \\sim C18-C3
 with sigma of 0.02
 C8-C7 \\sim C8-C9 \\sim C8-C25
 with sigma of 0.02
 C7-C9 \\sim C9-C25 \\sim C25-C7
 with sigma of 0.02
 C12-C11 \\sim C12-C13 \\sim C12-C32
 with sigma of 0.02
 C11-C13 \\sim C13-C32 \\sim C32-C11
 with sigma of 0.02
 C16-C15 \\sim C16-C17 \\sim C16-C36
 with sigma of 0.02
 C15-C17 \\sim C17-C36 \\sim C36-C15
 with sigma of 0.02
 C20-C19 \\sim C20-C21 \\sim C20-C43
 with sigma of 0.02
 C19-C21 \\sim C21-C43 \\sim C43-C19
 with sigma of 0.02
 C23-C22 \\sim C23-C24 \\sim C23-C44
 with sigma of 0.02
 C22-C24 \\sim C24-C44 \\sim C44-C22
 with sigma of 0.02
 C27-C26 \\sim C27-C28 \\sim C27-C51
 with sigma of 0.02
 C26-C28 \\sim C28-C51 \\sim C51-C26
 with sigma of 0.02
 C30-C29 \\sim C30-C31 \\sim C30-C52
 with sigma of 0.02
 C29-C31 \\sim C31-C52 \\sim C52-C29
 with sigma of 0.02
 C34-C33 \\sim C34-C35 \\sim C34-C14
 with sigma of 0.02
 C33-C35 \\sim C35-C14 \\sim C14-C33
 with sigma of 0.02
 C38-C37 \\sim C38-C39 \\sim C38-C62
 with sigma of 0.02
 C37-C39 \\sim C39-C62 \\sim C62-C37
 with sigma of 0.02
 C41-C40 \\sim C41-C42 \\sim C41-C63
 with sigma of 0.02
 C40-C42 \\sim C42-C63 \\sim C63-C40
 with sigma of 0.02
 C46-C45 \\sim C46-C47 \\sim C46-C68
 with sigma of 0.02
 C45-C47 \\sim C47-C68 \\sim C68-C45
 with sigma of 0.02
 C49-C48 \\sim C49-C50 \\sim C49-C69
 with sigma of 0.02
 C48-C50 \\sim C50-C69 \\sim C69-C48
 with sigma of 0.02
 C54-C53 \\sim C54-C55 \\sim C54-C74
 with sigma of 0.02
 C53-C55 \\sim C55-C74 \\sim C74-C53
 with sigma of 0.02
 C57-C56 \\sim C57-C58 \\sim C57-C75
 with sigma of 0.02
 C56-C58 \\sim C58-C75 \\sim C75-C56
 with sigma of 0.02
 C60-C59 \\sim C60-C61 \\sim C60-C76
 with sigma of 0.02
 C59-C61 \\sim C61-C76 \\sim C76-C59
 with sigma of 0.02
 C65-C64 \\sim C65-C66 \\sim C65-C67
 with sigma of 0.02
 C64-C66 \\sim C66-C67 \\sim C67-C64
 with sigma of 0.02
 C71-C70 \\sim C71-C73 \\sim C71-C72
 with sigma of 0.02
 C70-C72 \\sim C72-C73 \\sim C73-C70
 with sigma of 0.02
 C78-C77 \\sim C78-C79 \\sim C78-C80
 with sigma of 0.02
 C77-C79 \\sim C79-C80 \\sim C80-C77
 with sigma of 0.02
 C1S-C2S \\sim C2S-C3S \\sim C3S-C1S_$1 \\sim C1S_$1-C2S_$1 \\sim C2S_$1-C3S_$1
\\sim C3S_$1-C1S
 with sigma of 0.02
 C1S-C3S \\sim C1S-C2S_$1 \\sim C2S-C1S_$1 \\sim C2S-C3S_$1 \\sim C1S_$1-C3S_$1
\\sim C3S-C2S_$1
 with sigma of 0.02
3. Restrained planarity
 C35, C36, C37, C58, C59
 with sigma of 0.1
 C17, C18, C19, C39, C40
 with sigma of 0.1
 C2, C3, C13, C14, C15
 with sigma of 0.1
 C5, C6, C7, C21, C22
 with sigma of 0.1
 C24, C25, C26, C47, C48
 with sigma of 0.1
 C9, C10, C11, C28, C29
 with sigma of 0.1
 C31, C32, C33, C55, C56
 with sigma of 0.1
 C50, C51, C52, C53, C72
 with sigma of 0.1
 C73, C74, C75, C76, C77
 with sigma of 0.1
 C67, C68, C69, C70, C80
 with sigma of 0.1
 C61, C62, C63, C64, C79
 with sigma of 0.1
 C42, C43, C44, C45, C66
 with sigma of 0.1
 C1S, C1S_$1, C2S, C2S_$1, C3S, C3S_$1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1S \\sim C2S \\sim C3S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Ce1 \\sim Ce2 \\sim Ce3 \\sim Sc1 \\sim Sc2 \\sim Sc3 \\sim Sc4 \\sim C81:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C51) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 1*[Sof(Ce1)]+1*[Sof(Ce2)]+1*[Sof(Ce3)]=0.5 with esd of 0.0001
 1*[Sof(Ce2)]+1*[Sof(Ce3)]=0.0963 with esd of 0.0001
 Sof(Sc3)=0.5*(1-FVAR(5))
 Sof(Sc2)=0.5*FVAR(5)
 Sof(Sc4)=0.5*(1-FVAR(6))
 Sof(Sc1)=0.5*FVAR(6)
 Fixed Sof: C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5)
 C9(0.5) C10(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5) C16(0.5)
 C17(0.5) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5)
 C25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.5) C32(0.5)
 C33(0.5) C34(0.5) C35(0.5) C36(0.5) C37(0.5) C38(0.5) C39(0.5) C41(0.5)
 C42(0.5) C43(0.5) C44(0.5) C45(0.5) C46(0.5) C47(0.5) C48(0.5) C49(0.5)
 C50(0.5) C51(0.5) C52(0.5) C53(0.5) C54(0.5) C55(0.5) C56(0.5) C57(0.5)
 C58(0.5) C59(0.5) C60(0.5) C61(0.5) C62(0.5) C63(0.5) C64(0.5) C65(0.5)
 C66(0.5) C67(0.5) C68(0.5) C69(0.5) C70(0.5) C71(0.5) C72(0.5) C73(0.5)
 C74(0.5) C75(0.5) C76(0.5) C77(0.5) C78(0.5) C79(0.5) C80(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C11P(H11A,H11B), C13P(H13A,H13B), C15P(H15A,H15B), C17P(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C3P(H3P), C8P(H8P), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S),
 C6S(H6S), C7S(H7S), C8S(H8S), C9S(H9S)
6.c Idealised Me refined as rotating group:
 C12P(H12A,H12B,H12C), C14P(H14A,H14B,H14C), C16P(H16A,H16B,H16C), C18P(H18A,
 H18B,H18C)
;
_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 0.23827(4) 0.5093(7) 0.86041(6) 0.0591(12) Uani 0.40347(15) 1 d . U . A 3
 Ce2 Ce 0.2658(5) 0.5103(14) 0.8901(5) 0.050(2) Uani 0.0379(10) 1 d . U . A 3
 Ce3 Ce 0.2214(4) 0.5289(8) 0.7783(6) 0.089(3) Uani 0.0585(10) 1 d . U . A 3
 Sc1 Sc 0.3446(2) 0.5992(3) 0.7739(3) 0.0296(11) Uani 0.435(4) 1 d . U . A 3
 Sc2 Sc 0.3340(4) 0.3811(4) 0.7873(3) 0.0251(15) Uani 0.324(7) 1 d . U . A 3
 Sc3 Sc 0.3100(5) 0.3781(5) 0.7972(4) 0.0215(16) Uani 0.176(7) 1 d . U . A 3
 Sc4 Sc 0.3190(10) 0.5991(12) 0.7474(12) 0.030(2) Uani 0.065(4) 1 d . U . A 3
 C81 C 0.3003(3) 0.500000 0.8066(5) 0.0360(13) Uani 1 2 d S TU P A 3
 C1 C 0.1992(6) 0.5557(10) 0.9662(8) 0.069(3) Uani 0.5 1 d D U . B -1
 C2 C 0.1792(5) 0.4669(8) 0.9485(7) 0.066(3) Uani 0.5 1 d D U . B -1
 C3 C 0.1487(5) 0.4418(8) 0.8838(6) 0.067(3) Uani 0.5 1 d D U . B -1
 C4 C 0.1346(4) 0.5107(9) 0.8346(6) 0.061(3) Uani 0.5 1 d D U . B -1
 C5 C 0.1509(5) 0.5995(8) 0.8550(6) 0.062(3) Uani 0.5 1 d D U . B -1
 C6 C 0.1815(5) 0.6237(9) 0.9180(7) 0.073(3) Uani 0.5 1 d D U . B -1
 C7 C 0.2169(6) 0.6950(11) 0.9041(7) 0.070(3) Uani 0.5 1 d D U . B -1
 C8 C 0.2705(5) 0.7024(9) 0.9370(7) 0.056(3) Uani 0.5 1 d D U . B -1
 C9 C 0.2841(5) 0.6375(9) 0.9855(8) 0.067(3) Uani 0.5 1 d D U . B -1
 C10 C 0.2518(5) 0.5615(9) 0.9993(7) 0.057(3) Uani 0.5 1 d D U . B -1
 C11 C 0.2870(5) 0.4919(9) 1.0172(5) 0.068(3) Uani 0.5 1 d D U . B -1
 C12 C 0.2711(5) 0.4061(9) 0.9991(8) 0.064(3) Uani 0.5 1 d D U . B -1
 C13 C 0.2188(5) 0.3938(8) 0.9667(6) 0.061(3) Uani 0.5 1 d D U . B -1
 C14 C 0.2117(6) 0.3257(10) 0.9132(7) 0.068(3) Uani 0.5 1 d D U . B -1
 C15 C 0.1682(5) 0.3558(9) 0.8608(7) 0.069(3) Uani 0.5 1 d D U . B -1
 C16 C 0.1668(10) 0.3338(14) 0.7906(7) 0.068(3) Uani 0.5 1 d D U . B -1
 C17 C 0.1517(5) 0.3999(8) 0.7432(6) 0.060(3) Uani 0.5 1 d D U . B -1
 C18 C 0.1358(4) 0.4867(8) 0.7639(6) 0.059(3) Uani 0.5 1 d D U . B -1
 C19 C 0.1494(5) 0.5502(8) 0.7142(6) 0.063(3) Uani 0.5 1 d D U . B -1
 C20 C 0.1670(5) 0.6363(9) 0.7344(7) 0.068(3) Uani 0.5 1 d D U . B -1
 C21 C 0.1680(8) 0.6565(12) 0.8033(6) 0.066(3) Uani 0.5 1 d D U . B -1
 C22 C 0.2083(5) 0.7161(8) 0.8343(6) 0.063(3) Uani 0.5 1 d D U . B -1
 C23 C 0.2469(5) 0.7522(10) 0.7952(7) 0.059(3) Uani 0.5 1 d D U . B -1
 C24 C 0.2974(5) 0.7685(9) 0.8286(6) 0.059(3) Uani 0.5 1 d D U . B -1
 C25 C 0.3079(5) 0.7422(8) 0.8979(6) 0.054(3) Uani 0.5 1 d D U . B -1
 C26 C 0.3648(5) 0.7151(9) 0.9076(6) 0.053(3) Uani 0.5 1 d D U . B -1
 C27 C 0.3772(5) 0.6484(8) 0.9561(6) 0.045(3) Uani 0.5 1 d D U . B -1
 C28 C 0.3369(5) 0.6131(8) 0.9943(6) 0.058(3) Uani 0.5 1 d D U . B -1
 C29 C 0.3399(5) 0.5199(7) 1.0135(5) 0.055(3) Uani 0.5 1 d D U . B -1
 C30 C 0.3796(5) 0.4648(8) 0.9959(6) 0.062(3) Uani 0.5 1 d D U . B -1
 C31 C 0.3653(5) 0.3740(8) 0.9816(7) 0.061(3) Uani 0.5 1 d D U . B -1
 C32 C 0.3120(5) 0.3452(8) 0.9821(6) 0.051(3) Uani 0.5 1 d D U . B -1
 C33 C 0.3004(5) 0.2786(9) 0.9316(6) 0.058(3) Uani 0.5 1 d D U . B -1
 C34 C 0.2512(5) 0.2692(9) 0.8964(7) 0.067(3) Uani 0.5 1 d D U . B -1
 C35 C 0.2488(5) 0.2416(8) 0.8298(6) 0.051(3) Uani 0.5 1 d D U . B -1
 C36 C 0.2087(5) 0.2759(8) 0.7776(6) 0.061(3) Uani 0.5 1 d D U . B -1
 C37 C 0.2303(5) 0.2809(9) 0.7152(6) 0.049(3) Uani 0.5 1 d D U . B -1
 C38 C 0.2142(5) 0.3460(8) 0.6650(6) 0.041(3) Uani 0.5 1 d D U . B -1
 C39 C 0.1740(4) 0.4087(7) 0.6779(6) 0.050(3) Uani 0.5 1 d D U . B -1
 C40 C 0.1732(4) 0.5002(10) 0.6614(5) 0.069(3) Uani 0.5 1 d DS TU P B -1
 C41 C 0.2139(5) 0.5314(8) 0.6258(6) 0.063(3) Uani 0.5 1 d D U . B -1
 C42 C 0.2284(5) 0.6221(8) 0.6425(7) 0.061(3) Uani 0.5 1 d D U . B -1
 C43 C 0.2056(5) 0.6728(9) 0.6963(7) 0.064(3) Uani 0.5 1 d D U . B -1
 C44 C 0.2458(5) 0.7314(11) 0.7264(7) 0.061(3) Uani 0.5 1 d D U . B -1
 C45 C 0.2945(5) 0.7188(8) 0.6902(6) 0.053(3) Uani 0.5 1 d D U . B -1
 C46 C 0.3458(5) 0.7337(9) 0.7245(7) 0.061(3) Uani 0.5 1 d D U . B -1
 C47 C 0.3464(5) 0.7592(8) 0.7929(6) 0.049(3) Uani 0.5 1 d D U . B -1
 C48 C 0.3875(4) 0.7245(8) 0.8455(6) 0.055(3) Uani 0.5 1 d D U . B -1
 C49 C 0.4281(8) 0.6625(11) 0.8317(6) 0.056(3) Uani 0.5 1 d D U . B -1
 C50 C 0.4426(5) 0.5959(7) 0.8804(6) 0.050(3) Uani 0.5 1 d D U . B -1
 C51 C 0.4184(4) 0.5869(7) 0.9442(5) 0.044(2) Uani 0.5 1 d D U . B -1
 C52 C 0.4206(4) 0.4950(9) 0.9617(5) 0.065(3) Uani 0.5 1 d D U . B -1
 C53 C 0.4436(5) 0.4462(8) 0.9080(6) 0.057(3) Uani 0.5 1 d D U . B -1
 C54 C 0.4271(6) 0.3603(9) 0.8893(7) 0.063(3) Uani 0.5 1 d D U . B -1
 C55 C 0.3886(5) 0.3239(9) 0.9298(7) 0.064(3) Uani 0.5 1 d D U . B -1
 C56 C 0.3492(6) 0.2652(11) 0.8988(7) 0.063(3) Uani 0.5 1 d D U . B -1
 C57 C 0.3488(5) 0.2366(10) 0.8306(7) 0.062(3) Uani 0.5 1 d D U . B -1
 C58 C 0.2967(5) 0.2248(10) 0.7946(6) 0.058(3) Uani 0.5 1 d D U . B -1
 C59 C 0.2865(4) 0.2493(8) 0.7256(6) 0.047(2) Uani 0.5 1 d D U . B -1
 C60 C 0.3257(5) 0.2867(9) 0.6852(7) 0.055(3) Uani 0.5 1 d D U . B -1
 C61 C 0.3099(5) 0.3543(8) 0.6374(7) 0.058(3) Uani 0.5 1 d D U . B -1
 C62 C 0.2564(5) 0.3808(8) 0.6275(6) 0.050(3) Uani 0.5 1 d D U . B -1
 C63 C 0.2542(5) 0.4743(7) 0.6080(5) 0.051(3) Uani 0.5 1 d D U . B -1
 C64 C 0.3086(4) 0.5025(9) 0.6066(5) 0.057(2) Uani 0.5 1 d D U . B -1
 C65 C 0.3232(5) 0.5898(9) 0.6245(8) 0.052(3) Uani 0.5 1 d D U . B -1
 C66 C 0.2816(5) 0.6513(8) 0.6394(6) 0.051(3) Uani 0.5 1 d D U . B -1
 C67 C 0.3749(4) 0.6062(7) 0.6587(5) 0.046(3) Uani 0.5 1 d D U . B -1
 C68 C 0.3882(5) 0.6792(9) 0.7068(6) 0.057(3) Uani 0.5 1 d D U . B -1
 C69 C 0.4289(5) 0.6455(8) 0.7603(6) 0.056(3) Uani 0.5 1 d D U . B -1
 C70 C 0.4397(4) 0.5546(7) 0.7431(6) 0.048(2) Uani 0.5 1 d D U . B -1
 C71 C 0.4548(4) 0.4858(8) 0.7905(5) 0.046(3) Uani 0.5 1 d D U . B -1
 C72 C 0.4578(4) 0.5095(8) 0.8598(5) 0.048(2) Uani 0.5 1 d D U . B -1
 C73 C 0.4391(5) 0.3979(8) 0.7719(6) 0.051(3) Uani 0.5 1 d D U . B -1
 C74 C 0.4267(8) 0.3335(11) 0.8224(6) 0.062(3) Uani 0.5 1 d D U . B -1
 C75 C 0.3900(5) 0.2686(9) 0.7898(6) 0.062(3) Uani 0.5 1 d D U . B -1
 C76 C 0.3801(6) 0.2924(9) 0.7201(6) 0.058(3) Uani 0.5 1 d D U . B -1
 C77 C 0.4096(5) 0.3723(8) 0.7093(6) 0.055(3) Uani 0.5 1 d D U . B -1
 C78 C 0.3914(5) 0.4414(8) 0.6652(7) 0.055(3) Uani 0.5 1 d D U . B -1
 C79 C 0.3424(5) 0.4310(9) 0.6254(8) 0.053(3) Uani 0.5 1 d D U . B -1
 C80 C 0.4087(5) 0.5294(7) 0.6817(6) 0.046(3) Uani 0.5 1 d D U . B -1
 Ni1P Ni 0.48145(4) 0.500000 0.58210(5) 0.0091(2) Uani 1 2 d S T P C 4
 N1P N 0.53657(19) 0.500000 0.6584(3) 0.0124(9) Uani 1 2 d S T P C 4
 N2P N 0.48045(13) 0.6302(2) 0.58339(17) 0.0118(7) Uani 1 1 d . . . C 4
 N3P N 0.42370(18) 0.500000 0.5089(2) 0.0105(9) Uani 1 2 d S T P C 4
 C1P C 0.59602(17) 0.5453(3) 0.7498(2) 0.0183(9) Uani 1 1 d . . . C 4
 C2P C 0.55960(16) 0.5722(3) 0.6927(2) 0.0148(8) Uani 1 1 d . . . C 4
 C3P C 0.54870(16) 0.6595(3) 0.6764(2) 0.0156(8) Uani 1 1 d . . . C 4
 H3P H 0.568572 0.703873 0.701656 0.019 Uiso 1 1 calc R . . C 4
 C4P C 0.51105(16) 0.6867(3) 0.6260(2) 0.0145(8) Uani 1 1 d . . . C 4
 C5P C 0.49720(17) 0.7782(3) 0.6129(2) 0.0180(9) Uani 1 1 d . . . C 4
 C6P C 0.45782(17) 0.7782(3) 0.5609(2) 0.0179(9) Uani 1 1 d . . . C 4
 C7P C 0.44779(15) 0.6864(3) 0.5433(2) 0.0133(8) Uani 1 1 d . . . C 4
 C8P C 0.40933(16) 0.6594(3) 0.4937(2) 0.0139(8) Uani 1 1 d . . . C 4
 H8P H 0.389582 0.703874 0.468293 0.017 Uiso 1 1 calc R . . C 4
 C9P C 0.39761(15) 0.5719(3) 0.4786(2) 0.0119(8) Uani 1 1 d . . . C 4
 C10P C 0.35437(15) 0.5453(3) 0.4294(2) 0.0137(8) Uani 1 1 d . . . C 4
 C11P C 0.6241(2) 0.6076(3) 0.8003(3) 0.0263(11) Uani 1 1 d . . . C 4
 H11A H 0.640034 0.656581 0.775649 0.032 Uiso 1 1 calc R . . C 4
 H11B H 0.653427 0.575452 0.826680 0.032 Uiso 1 1 calc R . . C 4
 C12P C 0.5867(2) 0.6465(4) 0.8496(3) 0.0329(12) Uani 1 1 d . . . C 4
 H12A H 0.558564 0.680711 0.823887 0.049 Uiso 1 1 calc GR . . C 4
 H12B H 0.606943 0.685537 0.882231 0.049 Uiso 1 1 calc GR . . C 4
 H12C H 0.570792 0.598291 0.874008 0.049 Uiso 1 1 calc GR . . C 4
 C13P C 0.5213(2) 0.8551(3) 0.6528(3) 0.0272(11) Uani 1 1 d . . . C 4
 H13A H 0.514293 0.910112 0.626092 0.033 Uiso 1 1 calc R . . C 4
 H13B H 0.560363 0.846797 0.659554 0.033 Uiso 1 1 calc R . . C 4
 C14P C 0.5000(2) 0.8665(4) 0.7224(3) 0.0398(14) Uani 1 1 d . . . C 4
 H14A H 0.461386 0.875712 0.716179 0.060 Uiso 1 1 calc GR . . C 4
 H14B H 0.516980 0.918003 0.745599 0.060 Uiso 1 1 calc GR . . C 4
 H14C H 0.507862 0.813161 0.749815 0.060 Uiso 1 1 calc GR . . C 4
 C15P C 0.42782(19) 0.8554(3) 0.5280(3) 0.0249(10) Uani 1 1 d . . . C 4
 H15A H 0.423829 0.846385 0.478142 0.030 Uiso 1 1 calc R . . C 4
 H15B H 0.448875 0.910127 0.537489 0.030 Uiso 1 1 calc R . . C 4
 C16P C 0.3727(2) 0.8680(4) 0.5528(4) 0.0369(13) Uani 1 1 d . . . C 4
 H16A H 0.355757 0.920487 0.531002 0.055 Uiso 1 1 calc GR . . C 4
 H16B H 0.376263 0.876046 0.602277 0.055 Uiso 1 1 calc GR . . C 4
 H16C H 0.350832 0.815556 0.541026 0.055 Uiso 1 1 calc GR . . C 4
 C17P C 0.31587(17) 0.6071(3) 0.3918(2) 0.0182(9) Uani 1 1 d . . . C 4
 H17A H 0.299209 0.577088 0.350620 0.022 Uiso 1 1 calc R . . C 4
 H17B H 0.335219 0.659764 0.377124 0.022 Uiso 1 1 calc R . . C 4
 C18P C 0.2722(2) 0.6371(4) 0.4362(3) 0.0304(12) Uani 1 1 d . . . C 4
 H18A H 0.246876 0.675616 0.409494 0.046 Uiso 1 1 calc GR . . C 4
 H18B H 0.288399 0.669885 0.475744 0.046 Uiso 1 1 calc GR . . C 4
 H18C H 0.253474 0.585019 0.451694 0.046 Uiso 1 1 calc GR . . C 4
 C1S C 0.4702(4) 0.8622(6) 0.9373(6) 0.135(5) Uani 1 1 d D U . D 4
 H1S H 0.449460 0.862152 0.894645 0.162 Uiso 1 1 calc R . . D 4
 C2S C 0.5256(4) 0.8621(6) 0.9393(5) 0.118(4) Uani 1 1 d D U . D 4
 H2S H 0.542670 0.861998 0.898466 0.141 Uiso 1 1 calc R . . D 4
 C3S C 0.5553(4) 0.8622(6) 1.0023(6) 0.133(5) Uani 1 1 d D U . D 4
 H3S H 0.593052 0.862302 1.004575 0.160 Uiso 1 1 calc R . . D 4
 C4S C 0.3624(4) 1.000000 0.7365(5) 0.041(2) Uani 1 2 d S T P E 4
 H4S H 0.386946 1.000000 0.702827 0.049 Uiso 1 2 calc RS T P E 4
 C5S C 0.3810(5) 1.000000 0.8042(6) 0.060(3) Uani 1 2 d S T P E 4
 H5S H 0.418232 1.000000 0.816913 0.072 Uiso 1 2 calc RS T P E 4
 C6S C 0.3460(5) 1.000000 0.8539(5) 0.064(3) Uani 1 2 d S T P E 4
 H6S H 0.359342 1.000000 0.900475 0.077 Uiso 1 2 calc RS T P E 4
 C7S C 0.2884(5) 1.000000 0.8353(4) 0.049(3) Uani 1 2 d S T P E 4
 H7S H 0.263216 1.000000 0.868114 0.059 Uiso 1 2 calc RS T P E 4
 C8S C 0.2742(4) 1.000000 0.7676(5) 0.043(2) Uani 1 2 d S T P E 4
 H8S H 0.237234 1.000000 0.753003 0.051 Uiso 1 2 calc RS T P E 4
 C9S C 0.3101(4) 1.000000 0.7173(4) 0.040(2) Uani 1 2 d S T P E 4
 H9S H 0.297420 1.000000 0.670413 0.049 Uiso 1 2 calc RS T P E 4


_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 Ce1 0.28(2) 6_565 ?
 Ce1 Ce2 0.915(15) 6_565 ?
 Ce1 Ce2 0.866(12) . ?
 Ce1 Ce3 1.736(13) 6_565 ?
 Ce1 Ce3 1.664(13) . ?
 Ce1 Sc2 3.509(11) . ?
 Ce1 Sc2 3.363(10) 6_565 ?
 Ce1 Sc3 3.029(11) . ?
 Ce1 Sc3 2.853(11) 6_565 ?
 Ce1 Sc4 3.436(16) . ?
 Ce1 Sc4 3.556(16) 6_565 ?
 Ce1 C81 1.978(8) . ?
 Ce2 Ce2 0.31(4) 6_565 ?
 Ce2 Ce3 2.452(18) 6_565 ?
 Ce2 Ce3 2.396(17) . ?
 Ce2 Sc1 3.445(14) . ?
 Ce2 Sc2 3.396(16) . ?
 Ce2 Sc2 3.228(17) 6_565 ?
 Ce2 Sc3 2.994(17) . ?
 Ce2 Sc3 2.797(18) 6_565 ?
 Ce2 Sc4 3.50(2) . ?
 Ce2 C81 1.941(13) . ?
 Ce3 Ce3 0.87(2) 6_565 ?
 Ce3 Sc1 3.295(13) . ?
 Ce3 Sc2 3.140(15) 6_565 ?
 Ce3 Sc3 3.187(14) . ?
 Ce3 Sc3 2.636(15) 6_565 ?
 Ce3 Sc4 3.23(2) 6_565 ?
 Ce3 Sc4 2.80(2) . ?
 Ce3 C81 2.064(14) . ?
 Sc1 Sc1 2.990(9) 6_565 ?
 Sc1 Sc2 3.310(6) . ?
 Sc1 Sc2 0.492(6) 6_565 ?
 Sc1 Sc3 3.487(10) . ?
 Sc1 Sc3 1.080(13) 6_565 ?
 Sc1 Sc4 0.79(3) . ?
 Sc1 Sc4 3.092(18) 6_565 ?
 Sc1 C81 2.010(7) . ?
 Sc2 Sc2 3.583(12) 6_565 ?
 Sc2 Sc3 0.656(9) . ?
 Sc2 Sc4 0.89(3) 6_565 ?
 Sc2 Sc4 3.391(19) . ?
 Sc2 C81 2.035(9) . ?
 Sc3 Sc4 3.486(18) . ?
 Sc3 Sc4 1.08(2) 6_565 ?
 Sc3 C81 1.866(6) . ?
 Sc4 Sc4 2.99(4) 6_565 ?
 Sc4 C81 1.980(17) . ?
 C1 C2 1.462(14) . ?
 C1 C6 1.441(14) . ?
 C1 C10 1.427(14) . ?
 C2 C3 1.477(14) . ?
 C2 C13 1.508(14) . ?
 C3 C4 1.444(13) . ?
 C3 C15 1.474(14) . ?
 C4 C5 1.446(14) . ?
 C4 C18 1.445(13) . ?
 C5 C6 1.448(14) . ?
 C5 C21 1.434(14) . ?
 C6 C7 1.438(14) . ?
 C7 C8 1.451(14) . ?
 C7 C22 1.412(14) . ?
 C8 C9 1.389(14) . ?
 C8 C25 1.406(14) . ?
 C9 C10 1.446(14) . ?
 C9 C28 1.380(14) . ?
 C10 C11 1.399(14) . ?
 C11 C12 1.391(15) . ?
 C11 C29 1.408(13) . ?
 C12 C13 1.425(14) . ?
 C12 C32 1.443(14) . ?
 C13 C14 1.471(14) . ?
 C14 C15 1.506(14) . ?
 C14 C34 1.375(14) . ?
 C15 C16 1.421(15) . ?
 C16 C17 1.396(15) . ?
 C16 C36 1.414(15) . ?
 C17 C18 1.439(13) . ?
 C17 C39 1.461(13) . ?
 C18 C19 1.436(13) . ?
 C19 C20 1.417(14) . ?
 C19 C40 1.460(13) . ?
 C20 C21 1.391(14) . ?
 C20 C43 1.399(14) . ?
 C21 C22 1.450(14) . ?
 C22 C23 1.406(14) . ?
 C23 C24 1.403(13) . ?
 C23 C44 1.391(14) . ?
 C24 C25 1.426(13) . ?
 C24 C47 1.484(13) . ?
 C25 C26 1.491(13) . ?
 C26 C27 1.402(13) . ?
 C26 C48 1.408(13) . ?
 C27 C28 1.425(13) . ?
 C27 C51 1.429(13) . ?
 C28 C29 1.455(13) . ?
 C29 C30 1.372(13) . ?
 C30 C31 1.437(13) . ?
 C30 C52 1.364(13) . ?
 C31 C32 1.415(14) . ?
 C31 C55 1.440(14) . ?
 C32 C33 1.426(13) . ?
 C33 C34 1.374(14) . ?
 C33 C56 1.459(14) . ?
 C34 C35 1.376(14) . ?
 C35 C36 1.469(13) . ?
 C35 C58 1.470(13) . ?
 C36 C37 1.395(13) . ?
 C37 C38 1.427(13) . ?
 C37 C59 1.492(13) . ?
 C38 C39 1.427(12) . ?
 C38 C62 1.450(13) . ?
 C39 C40 1.417(14) . ?
 C40 C41 1.380(13) . ?
 C41 C42 1.445(13) . ?
 C41 C63 1.401(13) . ?
 C42 C43 1.469(14) . ?
 C42 C66 1.419(14) . ?
 C43 C44 1.432(14) . ?
 C44 C45 1.491(14) . ?
 C45 C46 1.423(13) . ?
 C45 C66 1.445(13) . ?
 C46 C47 1.404(13) . ?
 C46 C68 1.419(13) . ?
 C47 C48 1.493(13) . ?
 C48 C49 1.431(14) . ?
 C49 C50 1.415(14) . ?
 C49 C69 1.436(14) . ?
 C50 C51 1.455(13) . ?
 C50 C72 1.427(13) . ?
 C51 C52 1.427(13) . ?
 C52 C53 1.456(13) . ?
 C53 C54 1.399(14) . ?
 C53 C72 1.417(13) . ?
 C54 C55 1.424(14) . ?
 C54 C74 1.382(14) . ?
 C55 C56 1.426(14) . ?
 C56 C57 1.413(14) . ?
 C57 C58 1.448(14) . ?
 C57 C75 1.456(14) . ?
 C58 C59 1.413(13) . ?
 C59 C60 1.442(13) . ?
 C60 C61 1.420(13) . ?
 C60 C76 1.480(14) . ?
 C61 C62 1.405(13) . ?
 C61 C79 1.451(14) . ?
 C62 C63 1.461(13) . ?
 C63 C64 1.440(13) . ?
 C64 C65 1.403(14) . ?
 C64 C79 1.403(14) . ?
 C65 C66 1.452(13) . ?
 C65 C67 1.432(13) . ?
 C67 C68 1.472(13) . ?
 C67 C80 1.484(13) . ?
 C68 C69 1.491(13) . ?
 C69 C70 1.443(13) . ?
 C70 C71 1.426(12) . ?
 C70 C80 1.431(13) . ?
 C71 C72 1.410(12) . ?
 C71 C73 1.421(13) . ?
 C73 C74 1.447(14) . ?
 C73 C77 1.435(13) . ?
 C74 C75 1.455(14) . ?
 C75 C76 1.421(14) . ?
 C76 C77 1.442(14) . ?
 C77 C78 1.408(13) . ?
 C78 C79 1.410(13) . ?
 C78 C80 1.425(13) . ?
 Ni1P N1P 1.953(5) . ?
 Ni1P N2P 1.963(3) . ?
 Ni1P N2P 1.963(3) 6_565 ?
 Ni1P N3P 1.955(5) . ?
 N1P C2P 1.381(5) . ?
 N1P C2P 1.381(5) 6_565 ?
 N2P C4P 1.381(5) . ?
 N2P C7P 1.380(5) . ?
 N3P C9P 1.376(5) . ?
 N3P C9P 1.376(5) 6_565 ?
 C1P C1P 1.367(9) 6_565 ?
 C1P C2P 1.443(6) . ?
 C1P C11P 1.499(6) . ?
 C2P C3P 1.377(6) . ?
 C3P C4P 1.373(6) . ?
 C4P C5P 1.440(6) . ?
 C5P C6P 1.360(6) . ?
 C5P C13P 1.499(6) . ?
 C6P C7P 1.443(6) . ?
 C6P C15P 1.502(6) . ?
 C7P C8P 1.374(6) . ?
 C8P C9P 1.379(6) . ?
 C9P C10P 1.449(5) . ?
 C10P C10P 1.365(9) 6_565 ?
 C10P C17P 1.493(6) . ?
 C11P C12P 1.534(8) . ?
 C13P C14P 1.531(9) . ?
 C15P C16P 1.529(7) . ?
 C17P C18P 1.539(7) . ?
 C1S C2S 1.394(11) . ?
 C1S C3S 1.406(11) 2_657 ?
 C2S C3S 1.391(8) . ?
 C4S C5S 1.376(14) . ?
 C4S C9S 1.339(13) . ?
 C5S C6S 1.379(18) . ?
 C6S C7S 1.465(18) . ?
 C7S C8S 1.351(13) . ?
 C8S C9S 1.406(14) . ?

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
 Ce1 Ce1 Ce2 91.0(14) 6_565 . ?
 Ce1 Ce1 Ce3 100.2(6) 6_565 . ?
 Ce1 Ce1 Sc2 56.62(19) 6_565 . ?
 Ce1 Ce1 Sc3 49.2(3) 6_565 . ?
 Ce1 Ce1 Sc4 113.2(4) 6_565 . ?
 Ce1 Ce1 C81 86.0(3) 6_565 . ?
 Ce2 Ce1 Ce3 140.5(9) . . ?
 Ce2 Ce1 Ce3 142.3(8) 6_565 . ?
 Ce2 Ce1 Sc2 64.8(10) 6_565 . ?
 Ce2 Ce1 Sc2 75.4(9) . . ?
 Ce2 Ce1 Sc3 79.5(10) . . ?
 Ce2 Ce1 Sc3 66.8(11) 6_565 . ?
 Ce2 Ce1 Sc4 86.9(10) . . ?
 Ce2 Ce1 Sc4 94.7(9) 6_565 . ?
 Ce2 Ce1 C81 74.9(7) . . ?
 Ce2 Ce1 C81 74.3(7) 6_565 . ?
 Ce3 Ce1 Sc2 79.6(5) . . ?
 Ce3 Ce1 Sc2 63.3(4) 6_565 . ?
 Ce3 Ce1 Sc3 79.8(5) . . ?
 Ce3 Ce1 Sc3 60.1(4) 6_565 . ?
 Ce3 Ce1 Sc4 68.5(6) 6_565 . ?
 Ce3 Ce1 Sc4 53.9(6) . . ?
 Ce3 Ce1 C81 67.2(5) 6_565 . ?
 Ce3 Ce1 C81 68.4(5) . . ?
 Sc2 Ce1 Sc2 62.8(2) 6_565 . ?
 Sc2 Ce1 Sc4 15.0(5) 6_565 . ?
 Sc3 Ce1 Sc2 70.0(3) 6_565 . ?
 Sc3 Ce1 Sc2 7.86(17) . . ?
 Sc3 Ce1 Sc3 77.3(4) 6_565 . ?
 Sc3 Ce1 Sc4 16.8(4) 6_565 . ?
 Sc3 Ce1 Sc4 64.9(4) . . ?
 Sc4 Ce1 Sc2 58.4(3) . . ?
 C81 Ce1 Sc2 29.47(19) . . ?
 C81 Ce1 Sc3 36.7(3) . . ?
 C81 Ce1 Sc4 29.8(4) . . ?
 Ce1 Ce2 Ce3 35.6(9) 6_565 . ?
 Ce1 Ce2 Ce3 26.2(6) . . ?
 Ce1 Ce2 Sc1 98.7(8) 6_565 . ?
 Ce1 Ce2 Sc1 91.9(9) . . ?
 Ce1 Ce2 Sc2 90.3(9) . . ?
 Ce1 Ce2 Sc2 80.2(11) 6_565 . ?
 Ce1 Ce2 Sc3 84.0(10) . . ?
 Ce1 Ce2 Sc3 72.4(11) 6_565 . ?
 Ce1 Ce2 Sc4 86.2(10) 6_565 . ?
 Ce1 Ce2 Sc4 78.8(9) . . ?
 Ce1 Ce2 C81 78.8(7) 6_565 . ?
 Ce1 Ce2 C81 79.6(7) . . ?
 Ce2 Ce2 Ce1 89.0(14) 6_565 . ?
 Ce2 Ce2 Ce3 96.7(6) 6_565 . ?
 Ce2 Ce2 Sc1 112.9(3) 6_565 . ?
 Ce2 Ce2 Sc2 55.0(3) 6_565 . ?
 Ce2 Ce2 Sc3 48.3(4) 6_565 . ?
 Ce2 Ce2 Sc4 112.5(5) 6_565 . ?
 Ce2 Ce2 C81 85.4(6) 6_565 . ?
 Ce3 Ce2 Sc1 74.8(4) 6_565 . ?
 Ce3 Ce2 Sc1 65.9(4) . . ?
 Ce3 Ce2 Sc2 74.7(4) . . ?
 Ce3 Ce2 Sc2 62.5(4) 6_565 . ?
 Ce3 Ce2 Sc3 71.5(5) . . ?
 Ce3 Ce2 Sc3 56.9(4) 6_565 . ?
 Ce3 Ce2 Sc4 62.9(6) 6_565 . ?
 Ce3 Ce2 Sc4 52.8(6) . . ?
 Sc1 Ce2 Sc4 13.1(4) . . ?
 Sc2 Ce2 Sc1 57.9(2) . . ?
 Sc2 Ce2 Sc1 7.60(11) 6_565 . ?
 Sc2 Ce2 Sc2 65.5(3) 6_565 . ?
 Sc2 Ce2 Sc4 58.9(4) . . ?
 Sc2 Ce2 Sc4 14.5(5) 6_565 . ?
 Sc3 Ce2 Sc1 16.0(3) 6_565 . ?
 Sc3 Ce2 Sc1 65.1(3) . . ?
 Sc3 Ce2 Sc2 9.33(18) . . ?
 Sc3 Ce2 Sc2 72.4(3) 6_565 . ?
 Sc3 Ce2 Sc3 78.7(5) 6_565 . ?
 Sc3 Ce2 Sc4 15.2(4) 6_565 . ?
 Sc3 Ce2 Sc4 64.4(4) . . ?
 C81 Ce2 Ce3 55.6(5) . . ?
 C81 Ce2 Sc1 29.9(3) . . ?
 C81 Ce2 Sc2 32.2(4) . . ?
 C81 Ce2 Sc3 37.3(4) . . ?
 C81 Ce2 Sc4 27.2(5) . . ?
 Ce1 Ce3 Ce2 17.9(6) 6_565 . ?
 Ce1 Ce3 Ce2 13.3(3) . . ?
 Ce1 Ce3 Sc1 88.9(5) 6_565 . ?
 Ce1 Ce3 Sc1 85.8(5) . . ?
 Ce1 Ce3 Sc3 69.3(5) . . ?
 Ce1 Ce3 Sc3 63.0(4) 6_565 . ?
 Ce1 Ce3 Sc4 97.4(7) . . ?
 Ce1 Ce3 Sc4 100.6(7) 6_565 . ?
 Ce1 Ce3 C81 63.0(5) . . ?
 Ce1 Ce3 C81 62.0(4) 6_565 . ?
 Ce2 Ce3 Sc1 75.4(4) 6_565 . ?
 Ce2 Ce3 Sc1 72.6(4) . . ?
 Ce2 Ce3 Sc3 63.0(5) . . ?
 Ce2 Ce3 Sc3 57.7(5) 6_565 . ?
 Ce2 Ce3 Sc4 87.1(7) 6_565 . ?
 Ce2 Ce3 Sc4 84.2(7) . . ?
 Ce3 Ce3 Ce1 79.8(6) 6_565 . ?
 Ce3 Ce3 Ce2 83.3(6) 6_565 . ?
 Ce3 Ce3 Sc1 108.7(2) 6_565 . ?
 Ce3 Ce3 Sc3 44.5(3) 6_565 . ?
 Ce3 Ce3 Sc4 112.2(5) 6_565 . ?
 Ce3 Ce3 C81 77.8(3) 6_565 . ?
 Sc2 Ce3 Sc1 8.33(11) 6_565 . ?
 Sc2 Ce3 Sc3 71.3(4) 6_565 . ?
 Sc3 Ce3 Sc1 65.1(3) . . ?
 Sc3 Ce3 Sc1 16.7(3) 6_565 . ?
 Sc3 Ce3 Sc3 77.6(5) 6_565 . ?
 Sc3 Ce3 Sc4 22.8(5) 6_565 . ?
 Sc4 Ce3 Sc1 56.5(4) 6_565 . ?
 Sc4 Ce3 Sc1 11.7(5) . . ?
 Sc4 Ce3 Sc3 70.9(5) . . ?
 C81 Ce3 Ce2 50.9(4) . . ?
 C81 Ce3 Sc1 35.5(2) . . ?
 C81 Ce3 Sc3 33.8(3) . . ?
 C81 Ce3 Sc4 45.0(6) . . ?
 Ce2 Sc1 Ce1 14.7(2) 6_565 . ?
 Ce2 Sc1 Ce1 14.0(2) . . ?
 Ce2 Sc1 Sc3 51.2(4) . . ?
 Ce3 Sc1 Ce1 27.6(2) . . ?
 Ce3 Sc1 Ce2 41.6(3) . . ?
 Ce3 Sc1 Sc2 66.1(3) . . ?
 Ce3 Sc1 Sc3 56.0(3) . . ?
 Sc1 Sc1 Ce1 67.77(17) 6_565 . ?
 Sc1 Sc1 Ce2 67.1(3) 6_565 . ?
 Sc1 Sc1 Ce3 71.3(2) 6_565 . ?
 Sc1 Sc1 Sc2 6.81(17) 6_565 . ?
 Sc1 Sc1 Sc3 17.09(19) 6_565 . ?
 Sc2 Sc1 Ce1 61.1(3) . . ?
 Sc2 Sc1 Ce1 60.2(14) 6_565 . ?
 Sc2 Sc1 Ce2 60.1(14) 6_565 . ?
 Sc2 Sc1 Ce2 60.3(4) . . ?
 Sc2 Sc1 Ce3 67.5(16) 6_565 . ?
 Sc2 Sc1 Sc2 120.3(15) 6_565 . ?
 Sc2 Sc1 Sc3 10.67(16) . . ?
 Sc2 Sc1 Sc3 110.5(15) 6_565 . ?
 Sc2 Sc1 Sc4 84(2) 6_565 . ?
 Sc2 Sc1 C81 86.0(14) 6_565 . ?
 Sc3 Sc1 Ce1 50.7(2) . . ?
 Sc3 Sc1 Ce1 41.0(4) 6_565 . ?
 Sc3 Sc1 Ce2 45.6(5) 6_565 . ?
 Sc3 Sc1 Ce3 44.5(5) 6_565 . ?
 Sc3 Sc1 Sc2 101.9(5) 6_565 . ?
 Sc3 Sc1 Sc3 91.4(5) 6_565 . ?
 Sc3 Sc1 C81 66.6(4) 6_565 . ?
 Sc4 Sc1 Ce1 63.9(4) 6_565 . ?
 Sc4 Sc1 Ce1 73.3(12) . . ?
 Sc4 Sc1 Ce2 67.2(5) 6_565 . ?
 Sc4 Sc1 Ce2 87.2(12) . . ?
 Sc4 Sc1 Ce3 60.7(4) 6_565 . ?
 Sc4 Sc1 Ce3 45.8(12) . . ?
 Sc4 Sc1 Sc2 15.5(5) 6_565 . ?
 Sc4 Sc1 Sc2 89.0(14) . . ?
 Sc4 Sc1 Sc3 83.4(13) . . ?
 Sc4 Sc1 Sc3 17.7(4) 6_565 . ?
 Sc4 Sc1 C81 76.4(12) . . ?
 C81 Sc1 Ce1 25.9(2) . . ?
 C81 Sc1 Ce2 28.8(4) . . ?
 C81 Sc1 Ce3 36.6(3) . . ?
 C81 Sc1 Sc2 35.3(3) . . ?
 C81 Sc1 Sc3 24.9(3) . . ?
 Ce1 Sc2 Ce1 4.0(3) 6_565 . ?
 Ce1 Sc2 Ce2 15.5(2) 6_565 . ?
 Ce1 Sc2 Sc4 63.5(4) 6_565 . ?
 Ce2 Sc2 Ce1 14.3(2) . . ?
 Ce2 Sc2 Ce1 14.9(2) 6_565 . ?
 Ce2 Sc2 Ce2 4.5(6) 6_565 . ?
 Ce2 Sc2 Sc1 66.3(4) 6_565 . ?
 Ce2 Sc2 Sc4 66.4(5) 6_565 . ?
 Ce3 Sc2 Ce1 29.6(2) 6_565 . ?
 Ce3 Sc2 Ce2 43.9(3) 6_565 . ?
 Ce3 Sc2 Sc1 69.3(3) 6_565 . ?
 Ce3 Sc2 Sc4 59.2(5) 6_565 . ?
 Sc1 Sc2 Ce1 63.3(2) . . ?
 Sc1 Sc2 Ce1 108.5(15) 6_565 . ?
 Sc1 Sc2 Ce2 107.8(14) 6_565 . ?
 Sc1 Sc2 Ce2 61.8(4) . . ?
 Sc1 Sc2 Sc1 46.1(12) 6_565 . ?
 Sc1 Sc2 Sc3 140(2) 6_565 . ?
 Sc1 Sc2 Sc4 49.2(14) 6_565 . ?
 Sc1 Sc2 Sc4 13.5(4) . . ?
 Sc1 Sc2 C81 80.1(14) 6_565 . ?
 Sc3 Sc2 Ce1 39.1(8) . . ?
 Sc3 Sc2 Ce2 47.7(8) . . ?
 Sc3 Sc2 Sc1 100.2(10) . . ?
 Sc3 Sc2 Sc4 92.9(11) . . ?
 Sc3 Sc2 C81 65.9(10) . . ?
 Sc4 Sc2 Ce1 59.7(3) . . ?
 Sc4 Sc2 Ce1 85.8(11) 6_565 . ?
 Sc4 Sc2 Ce2 97.9(11) 6_565 . ?
 Sc4 Sc2 Ce2 62.0(4) . . ?
 Sc4 Sc2 Sc1 68.2(13) 6_565 . ?
 Sc4 Sc2 Sc4 56.1(12) 6_565 . ?
 Sc4 Sc2 C81 73.7(11) 6_565 . ?
 C81 Sc2 Ce1 28.6(3) . . ?
 C81 Sc2 Ce2 30.5(4) . . ?
 C81 Sc2 Sc1 34.8(3) . . ?
 C81 Sc2 Sc4 31.9(4) . . ?
 Ce1 Sc3 Ce1 4.3(3) 6_565 . ?
 Ce1 Sc3 Ce2 17.8(3) 6_565 . ?
 Ce1 Sc3 Ce3 30.9(3) . . ?
 Ce1 Sc3 Ce3 32.8(3) 6_565 . ?
 Ce1 Sc3 Sc1 66.2(2) . . ?
 Ce1 Sc3 Sc1 70.5(2) 6_565 . ?
 Ce1 Sc3 Sc4 63.2(3) . . ?
 Ce1 Sc3 Sc4 67.4(4) 6_565 . ?
 Ce2 Sc3 Ce1 17.5(3) 6_565 . ?
 Ce2 Sc3 Ce1 16.5(2) . . ?
 Ce2 Sc3 Ce2 4.7(7) 6_565 . ?
 Ce2 Sc3 Ce3 47.8(4) 6_565 . ?
 Ce2 Sc3 Ce3 45.5(4) . . ?
 Ce2 Sc3 Sc1 68.4(4) 6_565 . ?
 Ce2 Sc3 Sc1 63.7(4) . . ?
 Ce2 Sc3 Sc4 64.8(5) . . ?
 Ce2 Sc3 Sc4 69.5(5) 6_565 . ?
 Ce3 Sc3 Ce1 34.8(3) 6_565 . ?
 Ce3 Sc3 Ce2 51.2(4) 6_565 . ?
 Ce3 Sc3 Ce3 13.4(4) 6_565 . ?
 Ce3 Sc3 Sc1 59.0(2) . . ?
 Ce3 Sc3 Sc1 72.1(3) 6_565 . ?
 Ce3 Sc3 Sc4 49.4(4) . . ?
 Ce3 Sc3 Sc4 61.9(5) 6_565 . ?
 Sc1 Sc3 Ce1 120.4(5) 6_565 . ?
 Sc1 Sc3 Ce2 114.3(6) 6_565 . ?
 Sc1 Sc3 Ce3 108.1(5) 6_565 . ?
 Sc1 Sc3 Sc1 54.4(4) 6_565 . ?
 Sc1 Sc3 Sc4 60.0(5) 6_565 . ?
 Sc1 Sc3 C81 81.3(6) 6_565 . ?
 Sc2 Sc3 Ce1 133.0(9) . . ?
 Sc2 Sc3 Ce2 122.9(9) . . ?
 Sc2 Sc3 Ce3 125.0(11) . . ?
 Sc2 Sc3 Sc1 69.1(9) . . ?
 Sc2 Sc3 Sc4 76.3(10) . . ?
 Sc2 Sc3 C81 95.4(11) . . ?
 Sc4 Sc3 Ce1 110.5(10) 6_565 . ?
 Sc4 Sc3 Ce2 117.7(10) 6_565 . ?
 Sc4 Sc3 Ce3 82.6(12) 6_565 . ?
 Sc4 Sc3 Sc1 13.1(4) . . ?
 Sc4 Sc3 Sc1 60.1(11) 6_565 . ?
 Sc4 Sc3 Sc4 54.3(10) 6_565 . ?
 Sc4 Sc3 C81 79.5(10) 6_565 . ?
 C81 Sc3 Ce1 39.3(4) . . ?
 C81 Sc3 Ce2 39.0(5) . . ?
 C81 Sc3 Ce3 37.9(4) . . ?
 C81 Sc3 Sc1 26.9(3) . . ?
 C81 Sc3 Sc4 25.8(4) . . ?
 Ce1 Sc4 Ce2 14.3(2) . . ?
 Ce1 Sc4 Sc3 51.9(3) . . ?
 Ce3 Sc4 Ce1 28.7(3) . . ?
 Ce3 Sc4 Ce1 30.0(3) 6_565 . ?
 Ce3 Sc4 Ce2 43.0(4) . . ?
 Ce3 Sc4 Ce2 42.5(4) 6_565 . ?
 Ce3 Sc4 Sc2 70.4(4) . . ?
 Ce3 Sc4 Sc2 56.5(4) 6_565 . ?
 Ce3 Sc4 Sc3 46.0(4) 6_565 . ?
 Ce3 Sc4 Sc3 59.7(4) . . ?
 Sc1 Sc4 Ce1 94.0(13) . . ?
 Sc1 Sc4 Ce1 68.7(4) 6_565 . ?
 Sc1 Sc4 Ce2 65.4(5) 6_565 . ?
 Sc1 Sc4 Ce2 79.7(13) . . ?
 Sc1 Sc4 Ce3 122.5(15) . . ?
 Sc1 Sc4 Sc2 77.4(14) . . ?
 Sc1 Sc4 Sc2 6.92(19) 6_565 . ?
 Sc1 Sc4 Sc3 17.6(2) 6_565 . ?
 Sc1 Sc4 Sc3 83.5(14) . . ?
 Sc1 Sc4 C81 80.6(15) . . ?
 Sc2 Sc4 Ce1 61.9(3) . . ?
 Sc2 Sc4 Ce1 77.8(11) 6_565 . ?
 Sc2 Sc4 Ce2 59.0(4) . . ?
 Sc2 Sc4 Ce2 65.3(11) 6_565 . ?
 Sc2 Sc4 Ce3 104.2(13) 6_565 . ?
 Sc2 Sc4 Sc2 95.2(15) 6_565 . ?
 Sc2 Sc4 Sc3 10.83(15) . . ?
 Sc2 Sc4 Sc3 96.0(13) 6_565 . ?
 Sc2 Sc4 C81 80.6(13) 6_565 . ?
 Sc3 Sc4 Ce1 49.5(8) 6_565 . ?
 Sc3 Sc4 Ce2 50.8(4) . . ?
 Sc3 Sc4 Ce2 42.6(8) 6_565 . ?
 Sc3 Sc4 Ce3 70.1(11) 6_565 . ?
 Sc3 Sc4 Sc2 97.2(11) 6_565 . ?
 Sc3 Sc4 Sc3 91.4(10) 6_565 . ?
 Sc3 Sc4 C81 67.9(9) 6_565 . ?
 Sc4 Sc4 Ce1 66.8(4) 6_565 . ?
 Sc4 Sc4 Ce2 67.5(5) 6_565 . ?
 Sc4 Sc4 Sc2 14.4(5) 6_565 . ?
 Sc4 Sc4 Sc3 17.2(4) 6_565 . ?
 C81 Sc4 Ce1 29.7(4) . . ?
 C81 Sc4 Ce2 26.6(5) . . ?
 C81 Sc4 Ce3 47.4(5) . . ?
 C81 Sc4 Sc2 32.9(4) . . ?
 C81 Sc4 Sc3 24.2(4) . . ?
 Ce1 C81 Ce3 48.6(4) . . ?
 Ce1 C81 Ce3 50.8(4) 6_565 . ?
 Ce1 C81 Sc1 127.8(4) . . ?
 Ce1 C81 Sc1 135.9(4) 6_565 . ?
 Ce1 C81 Sc2 113.9(4) 6_565 . ?
 Ce1 C81 Sc2 122.0(4) . . ?
 Ce1 C81 Sc4 120.5(7) . . ?
 Ce1 C81 Sc4 128.0(7) 6_565 . ?
 Ce2 C81 Ce1 27.0(5) 6_565 . ?
 Ce2 C81 Ce1 25.5(4) . . ?
 Ce2 C81 Ce2 9.2(13) 6_565 . ?
 Ce2 C81 Ce3 73.4(6) . . ?
 Ce2 C81 Ce3 75.4(6) 6_565 . ?
 Ce2 C81 Sc1 121.4(7) . . ?
 Ce2 C81 Sc1 129.7(7) 6_565 . ?
 Ce2 C81 Sc2 117.3(7) . . ?
 Ce2 C81 Sc2 108.5(7) 6_565 . ?
 Ce2 C81 Sc4 135.4(9) 6_565 . ?
 Ce2 C81 Sc4 126.3(9) . . ?
 Ce3 C81 Ce3 24.4(7) 6_565 . ?
 Sc1 C81 Ce3 108.0(5) . . ?
 Sc1 C81 Ce3 128.5(5) 6_565 . ?
 Sc1 C81 Sc1 96.1(4) 6_565 . ?
 Sc1 C81 Sc2 13.96(19) 6_565 . ?
 Sc1 C81 Sc2 109.8(5) . . ?
 Sc2 C81 Ce3 123.1(5) . . ?
 Sc2 C81 Ce3 100.0(5) 6_565 . ?
 Sc2 C81 Sc2 123.4(6) 6_565 . ?
 Sc3 C81 Ce1 104.0(6) . . ?
 Sc3 C81 Ce1 95.8(5) 6_565 . ?
 Sc3 C81 Ce2 94.6(8) 6_565 . ?
 Sc3 C81 Ce2 103.7(8) . . ?
 Sc3 C81 Ce3 108.3(6) . . ?
 Sc3 C81 Ce3 84.1(5) 6_565 . ?
 Sc3 C81 Sc1 32.1(4) 6_565 . ?
 Sc3 C81 Sc1 128.2(6) . . ?
 Sc3 C81 Sc2 141.9(7) 6_565 . ?
 Sc3 C81 Sc2 18.7(3) . . ?
 Sc3 C81 Sc4 32.6(7) 6_565 . ?
 Sc3 C81 Sc4 130.0(8) . . ?
 Sc4 C81 Ce3 87.6(9) . . ?
 Sc4 C81 Ce3 106.1(9) 6_565 . ?
 Sc4 C81 Sc1 101.6(6) 6_565 . ?
 Sc4 C81 Sc1 22.9(7) . . ?
 Sc4 C81 Sc2 115.2(7) . . ?
 Sc4 C81 Sc2 25.6(8) 6_565 . ?
 Sc4 C81 Sc4 97.9(12) 6_565 . ?
 C6 C1 C2 114.5(11) . . ?
 C10 C1 C2 116.9(11) . . ?
 C10 C1 C6 118.5(11) . . ?
 C1 C2 C3 125.6(11) . . ?
 C1 C2 C13 113.9(11) . . ?
 C3 C2 C13 107.4(7) . . ?
 C4 C3 C2 118.2(10) . . ?
 C4 C3 C15 119.5(10) . . ?
 C15 C3 C2 109.3(7) . . ?
 C3 C4 C5 115.6(10) . . ?
 C3 C4 C18 116.3(11) . . ?
 C18 C4 C5 118.1(10) . . ?
 C4 C5 C6 126.0(11) . . ?
 C21 C5 C4 116.9(11) . . ?
 C21 C5 C6 106.7(7) . . ?
 C1 C6 C5 119.7(11) . . ?
 C7 C6 C1 119.8(11) . . ?
 C7 C6 C5 108.4(7) . . ?
 C6 C7 C8 122.8(11) . . ?
 C22 C7 C6 108.3(7) . . ?
 C22 C7 C8 118.1(12) . . ?
 C9 C8 C7 114.4(10) . . ?
 C9 C8 C25 122.9(11) . . ?
 C25 C8 C7 115.6(10) . . ?
 C8 C9 C10 125.6(11) . . ?
 C28 C9 C8 116.6(11) . . ?
 C28 C9 C10 108.6(7) . . ?
 C1 C10 C9 118.6(11) . . ?
 C11 C10 C1 127.7(11) . . ?
 C11 C10 C9 106.7(7) . . ?
 C10 C11 C29 110.1(8) . . ?
 C12 C11 C10 118.1(11) . . ?
 C12 C11 C29 121.3(11) . . ?
 C11 C12 C13 118.0(11) . . ?
 C11 C12 C32 117.0(11) . . ?
 C13 C12 C32 117.7(10) . . ?
 C12 C13 C2 125.3(10) . . ?
 C12 C13 C14 117.3(11) . . ?
 C14 C13 C2 107.8(7) . . ?
 C13 C14 C15 108.4(7) . . ?
 C34 C14 C13 124.2(11) . . ?
 C34 C14 C15 121.3(11) . . ?
 C3 C15 C14 107.2(7) . . ?
 C16 C15 C3 121.8(11) . . ?
 C16 C15 C14 123.4(12) . . ?
 C17 C16 C15 117.9(13) . . ?
 C17 C16 C36 118.7(13) . . ?
 C36 C16 C15 111.6(12) . . ?
 C16 C17 C18 121.6(11) . . ?
 C16 C17 C39 123.6(11) . . ?
 C18 C17 C39 108.0(7) . . ?
 C17 C18 C4 122.3(10) . . ?
 C19 C18 C4 121.5(10) . . ?
 C19 C18 C17 108.7(7) . . ?
 C18 C19 C40 106.6(7) . . ?
 C20 C19 C18 120.4(11) . . ?
 C20 C19 C40 122.3(11) . . ?
 C21 C20 C19 117.0(11) . . ?
 C21 C20 C43 119.3(11) . . ?
 C43 C20 C19 115.1(11) . . ?
 C5 C21 C22 108.5(7) . . ?
 C20 C21 C5 125.9(12) . . ?
 C20 C21 C22 119.8(12) . . ?
 C7 C22 C21 108.0(7) . . ?
 C23 C22 C7 125.0(11) . . ?
 C23 C22 C21 120.2(12) . . ?
 C24 C23 C22 117.1(11) . . ?
 C44 C23 C22 119.8(11) . . ?
 C44 C23 C24 115.6(10) . . ?
 C23 C24 C25 118.7(11) . . ?
 C23 C24 C47 121.5(10) . . ?
 C25 C24 C47 110.0(7) . . ?
 C8 C25 C24 124.9(10) . . ?
 C8 C25 C26 120.1(10) . . ?
 C24 C25 C26 106.8(7) . . ?
 C27 C26 C25 115.8(10) . . ?
 C27 C26 C48 125.7(11) . . ?
 C48 C26 C25 109.0(7) . . ?
 C26 C27 C28 120.3(10) . . ?
 C26 C27 C51 118.2(10) . . ?
 C28 C27 C51 114.3(9) . . ?
 C9 C28 C27 124.3(11) . . ?
 C9 C28 C29 108.4(7) . . ?
 C27 C28 C29 118.5(10) . . ?
 C11 C29 C28 106.1(7) . . ?
 C30 C29 C11 123.4(10) . . ?
 C30 C29 C28 122.6(10) . . ?
 C29 C30 C31 116.7(10) . . ?
 C52 C30 C29 121.9(10) . . ?
 C52 C30 C31 114.2(10) . . ?
 C30 C31 C55 121.7(11) . . ?
 C32 C31 C30 120.8(11) . . ?
 C32 C31 C55 107.3(7) . . ?
 C31 C32 C12 120.5(10) . . ?
 C31 C32 C33 110.0(7) . . ?
 C33 C32 C12 120.5(10) . . ?
 C32 C33 C56 106.5(7) . . ?
 C34 C33 C32 122.8(11) . . ?
 C34 C33 C56 121.6(11) . . ?
 C14 C34 C35 116.7(11) . . ?
 C33 C34 C14 117.2(11) . . ?
 C33 C34 C35 118.1(11) . . ?
 C34 C35 C36 122.0(10) . . ?
 C34 C35 C58 122.6(11) . . ?
 C36 C35 C58 105.9(7) . . ?
 C16 C36 C35 124.7(11) . . ?
 C37 C36 C16 119.2(11) . . ?
 C37 C36 C35 109.7(7) . . ?
 C36 C37 C38 122.9(11) . . ?
 C36 C37 C59 107.8(7) . . ?
 C38 C37 C59 121.3(10) . . ?
 C37 C38 C39 119.5(10) . . ?
 C37 C38 C62 115.4(9) . . ?
 C39 C38 C62 114.8(9) . . ?
 C38 C39 C17 115.9(10) . . ?
 C40 C39 C17 107.0(7) . . ?
 C40 C39 C38 126.8(10) . . ?
 C39 C40 C19 109.6(7) . . ?
 C41 C40 C19 124.3(11) . . ?
 C41 C40 C39 117.0(10) . . ?
 C40 C41 C42 113.0(10) . . ?
 C40 C41 C63 120.7(10) . . ?
 C63 C41 C42 117.6(10) . . ?
 C41 C42 C43 123.3(11) . . ?
 C66 C42 C41 120.3(11) . . ?
 C66 C42 C43 107.9(7) . . ?
 C20 C43 C42 121.7(12) . . ?
 C20 C43 C44 121.4(11) . . ?
 C44 C43 C42 108.1(7) . . ?
 C23 C44 C43 119.6(11) . . ?
 C23 C44 C45 123.7(11) . . ?
 C43 C44 C45 107.8(7) . . ?
 C46 C45 C44 120.4(10) . . ?
 C46 C45 C66 125.3(11) . . ?
 C66 C45 C44 106.3(7) . . ?
 C47 C46 C45 115.4(10) . . ?
 C47 C46 C68 117.1(10) . . ?
 C68 C46 C45 117.8(10) . . ?
 C24 C47 C48 105.0(7) . . ?
 C46 C47 C24 123.2(10) . . ?
 C46 C47 C48 121.2(10) . . ?
 C26 C48 C47 109.2(7) . . ?
 C26 C48 C49 117.1(10) . . ?
 C49 C48 C47 124.1(10) . . ?
 C48 C49 C69 112.3(10) . . ?
 C50 C49 C48 118.6(12) . . ?
 C50 C49 C69 121.0(11) . . ?
 C49 C50 C51 123.4(10) . . ?
 C49 C50 C72 120.9(10) . . ?
 C72 C50 C51 108.0(7) . . ?
 C27 C51 C50 116.9(9) . . ?
 C52 C51 C27 127.0(10) . . ?
 C52 C51 C50 106.9(7) . . ?
 C30 C52 C51 115.5(10) . . ?
 C30 C52 C53 124.3(11) . . ?
 C51 C52 C53 108.8(7) . . ?
 C54 C53 C52 122.0(11) . . ?
 C54 C53 C72 122.4(11) . . ?
 C72 C53 C52 106.9(7) . . ?
 C53 C54 C55 114.3(10) . . ?
 C74 C54 C53 119.8(11) . . ?
 C74 C54 C55 118.7(11) . . ?
 C54 C55 C31 122.8(12) . . ?
 C54 C55 C56 118.9(12) . . ?
 C56 C55 C31 108.4(7) . . ?
 C55 C56 C33 107.9(7) . . ?
 C57 C56 C33 122.3(11) . . ?
 C57 C56 C55 122.8(12) . . ?
 C56 C57 C58 115.5(11) . . ?
 C56 C57 C75 119.0(11) . . ?
 C58 C57 C75 115.7(10) . . ?
 C57 C58 C35 119.8(10) . . ?
 C59 C58 C35 109.0(7) . . ?
 C59 C58 C57 121.1(11) . . ?
 C58 C59 C37 107.5(7) . . ?
 C58 C59 C60 124.2(10) . . ?
 C60 C59 C37 119.5(10) . . ?
 C59 C60 C76 114.9(10) . . ?
 C61 C60 C59 118.8(10) . . ?
 C61 C60 C76 117.3(10) . . ?
 C60 C61 C79 123.5(11) . . ?
 C62 C61 C60 120.3(10) . . ?
 C62 C61 C79 107.6(7) . . ?
 C38 C62 C63 118.2(10) . . ?
 C61 C62 C38 124.6(10) . . ?
 C61 C62 C63 108.9(7) . . ?
 C41 C63 C62 122.5(9) . . ?
 C41 C63 C64 122.6(9) . . ?
 C64 C63 C62 106.1(7) . . ?
 C65 C64 C63 120.0(10) . . ?
 C79 C64 C63 109.1(7) . . ?
 C79 C64 C65 120.9(10) . . ?
 C64 C65 C66 118.1(10) . . ?
 C64 C65 C67 119.2(10) . . ?
 C67 C65 C66 116.0(10) . . ?
 C42 C66 C45 109.9(7) . . ?
 C42 C66 C65 121.1(11) . . ?
 C45 C66 C65 118.0(10) . . ?
 C65 C67 C68 125.3(10) . . ?
 C65 C67 C80 118.8(10) . . ?
 C68 C67 C80 107.2(7) . . ?
 C46 C68 C67 117.3(10) . . ?
 C46 C68 C69 120.5(10) . . ?
 C67 C68 C69 107.7(7) . . ?
 C49 C69 C68 124.2(10) . . ?
 C49 C69 C70 114.9(10) . . ?
 C70 C69 C68 106.8(7) . . ?
 C71 C70 C69 125.6(10) . . ?
 C71 C70 C80 117.0(9) . . ?
 C80 C70 C69 110.6(7) . . ?
 C72 C71 C70 116.1(10) . . ?
 C72 C71 C73 118.4(10) . . ?
 C73 C71 C70 117.2(9) . . ?
 C53 C72 C50 109.3(7) . . ?
 C71 C72 C50 121.1(10) . . ?
 C71 C72 C53 119.1(11) . . ?
 C71 C73 C74 121.4(10) . . ?
 C71 C73 C77 125.7(10) . . ?
 C77 C73 C74 106.5(7) . . ?
 C54 C74 C73 118.7(12) . . ?
 C54 C74 C75 124.5(11) . . ?
 C73 C74 C75 108.4(7) . . ?
 C74 C75 C57 115.8(11) . . ?
 C76 C75 C57 123.3(11) . . ?
 C76 C75 C74 107.8(7) . . ?
 C75 C76 C60 120.6(11) . . ?
 C75 C76 C77 107.9(7) . . ?
 C77 C76 C60 116.7(11) . . ?
 C73 C77 C76 109.3(7) . . ?
 C78 C77 C73 116.5(10) . . ?
 C78 C77 C76 124.5(11) . . ?
 C77 C78 C79 118.7(10) . . ?
 C77 C78 C80 118.2(10) . . ?
 C79 C78 C80 117.7(10) . . ?
 C64 C79 C61 108.4(7) . . ?
 C64 C79 C78 122.8(10) . . ?
 C78 C79 C61 118.6(11) . . ?
 C70 C80 C67 107.7(7) . . ?
 C78 C80 C67 120.0(9) . . ?
 C78 C80 C70 124.9(9) . . ?
 N1P Ni1P N2P 89.95(10) . . ?
 N1P Ni1P N3P 177.2(2) . . ?
 N2P Ni1P N2P 177.8(2) 6_565 . ?
 N3P Ni1P N2P 90.00(10) . . ?
 C2P N1P Ni1P 128.0(2) 6_565 . ?
 C2P N1P Ni1P 128.0(2) . . ?
 C4P N2P Ni1P 128.1(3) . . ?
 C7P N2P Ni1P 127.9(3) . . ?
 C7P N2P C4P 104.0(3) . . ?
 C9P N3P Ni1P 127.9(2) 6_565 . ?
 C9P N3P Ni1P 127.9(2) . . ?
 C9P N3P C9P 104.0(5) 6_565 . ?
 C1P C1P C2P 106.3(3) 6_565 . ?
 C1P C1P C11P 128.7(3) 6_565 . ?
 C2P C1P C11P 124.9(4) . . ?
 N1P C2P C1P 111.8(4) . . ?
 C3P C2P N1P 124.9(4) . . ?
 C3P C2P C1P 123.3(4) . . ?
 C4P C3P C2P 124.5(4) . . ?
 N2P C4P C5P 111.6(4) . . ?
 C3P C4P N2P 124.5(4) . . ?
 C3P C4P C5P 123.8(4) . . ?
 C4P C5P C13P 124.5(4) . . ?
 C6P C5P C4P 106.5(4) . . ?
 C6P C5P C13P 129.0(4) . . ?
 C5P C6P C7P 106.4(4) . . ?
 C5P C6P C15P 129.0(4) . . ?
 C7P C6P C15P 124.6(4) . . ?
 N2P C7P C6P 111.6(4) . . ?
 C8P C7P N2P 124.9(4) . . ?
 C8P C7P C6P 123.5(4) . . ?
 C7P C8P C9P 124.1(4) . . ?
 N3P C9P C8P 125.2(4) . . ?
 N3P C9P C10P 111.9(4) . . ?
 C8P C9P C10P 122.9(4) . . ?
 C9P C10P C17P 125.1(4) . . ?
 C10P C10P C9P 106.1(2) 6_565 . ?
 C10P C10P C17P 128.6(2) 6_565 . ?
 C1P C11P C12P 112.3(4) . . ?
 C5P C13P C14P 113.5(4) . . ?
 C6P C15P C16P 113.3(4) . . ?
 C10P C17P C18P 111.6(4) . . ?
 C3S C2S C1S 118.7(8) . . ?
 C9S C4S C5S 120.9(9) . . ?
 C4S C5S C6S 120.5(10) . . ?
 C5S C6S C7S 120.5(9) . . ?
 C8S C7S C6S 114.5(10) . . ?
 C7S C8S C9S 124.7(10) . . ?
 C4S C9S C8S 118.9(8) . . ?

_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT088_cesc2c81
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PROBLEM: Poor Data / Parameter Ratio ....................       7.53 Note 
RESPONSE: This is mainly caused by the disorder of the carbon cage.
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# end Validation Reply Form
