# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
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data_2PhMe
_database_code_depnum_ccdc_archive 'CCDC 1441020'
_audit_update_record             
;
2018-01-25 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
# start Validation Reply Form
_vrf_PLAT220_2PhMe               
;
PROBLEM: Non-Solvent Resd C Ueq(max)/Ueq(min) Range 6.3 Ratio    
RESPONSE: Problem due to slight crystal twinning, C atom is part of a pyrazole 
ring and is not a N/O. 
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H84 Ce4 N24, C7 H8'
_chemical_formula_sum            'C67 H92 Ce4 N24'
_chemical_formula_weight         1794.12
_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 0.0033 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'

_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                   14.583(4)
_cell_length_b                   15.851(4)
_cell_length_c                   16.822(4)
_cell_angle_alpha                103.244(4)
_cell_angle_beta                 91.321(7)
_cell_angle_gamma                90.869(5)
_cell_volume                     3783.0(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1425 before and 0.0767 after correction. The Ratio of minimum to maximum transmission is 0.6576. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1314
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            62514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.499
_diffrn_reflns_theta_min         1.244
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8655
_reflns_number_total             12597
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.866
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         12597
_refine_ls_number_restraints     1344
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.030
_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)+(0.0357P)²+10.1624P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          
'ISOR command used on NPD atoms (C39/C53). Crystals were slightly twinned and diffracted poorly (poor data beyond 0.86, data was removed). RIGU command used on all atoms.'
_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(C53) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C39) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
3. 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
4.a Ternary CH refined with riding coordinates:
 C28(H28)
4.b Me refined with riding coordinates:
 C56(H56A,H56B,H56C), C31(H31A,H31B,H31C)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C33(H33), C13(H13), C8(H8), C18(H18), C53(H53), C48(H48), C43(H43),
 C38(H38), C58(H58), C7S(H7S), C6S(H6S), C5S(H5S), C3(H3), C3S(H3S), C4S(H4S)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C55(H55A,H55B,H55C), C30(H30A,H30B,H30C), C6(H6A,H6B,H6C), C51(H51A,
 H51B,H51C), C45(H45A,H45B,H45C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C1S(H1SA,H1SB,H1SC), C10(H10A,H10B,H10C), C35(H35A,H35B,H35C), C26(H26A,H26B,
 H26C), C11(H11A,H11B,H11C), C60(H60A,H60B,H60C), C50(H50A,H50B,H50C), C20(H20A,
 H20B,H20C), C46(H46A,H46B,H46C), C5(H5A,H5B,H5C), C36(H36A,H36B,H36C), C1(H1A,
 H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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
Ce4 Ce 0.73815(3) 0.49312(3) 0.21078(3) 0.01281(14) Uani 1 1 d . U . . .
Ce3 Ce 0.60328(3) 0.25660(3) 0.17939(3) 0.01332(14) Uani 1 1 d . U . . .
Ce2 Ce 0.91286(3) 0.28716(4) 0.17475(3) 0.01304(14) Uani 1 1 d . U . . .
Ce1 Ce 0.76737(3) 0.22066(4) 0.37379(3) 0.01584(15) Uani 1 1 d . U . . .
N11 N 0.8019(4) 0.3743(5) 0.2957(4) 0.0137(15) Uani 1 1 d . U . . .
N2 N 0.7361(6) 0.1093(5) 0.4439(5) 0.0288(19) Uani 1 1 d . U . . .
N12 N 0.7046(4) 0.3667(5) 0.2965(4) 0.0116(14) Uani 1 1 d . U . . .
N20 N 0.5263(5) 0.1851(5) 0.0496(5) 0.0197(17) Uani 1 1 d . U . . .
C34 C 1.0066(7) 0.2037(6) -0.0350(6) 0.026(2) Uani 1 1 d . U . . .
N6 N 0.9902(5) 0.2705(5) 0.3073(4) 0.0172(16) Uani 1 1 d . U . . .
N21 N 0.5239(4) 0.3994(5) 0.1961(4) 0.0139(16) Uani 1 1 d . U . . .
N15 N 0.9691(5) 0.4419(5) 0.1852(4) 0.0156(16) Uani 1 1 d . U . . .
C4 C 0.7113(8) 0.0523(7) 0.4878(6) 0.039(3) Uani 1 1 d . U . . .
N24 N 0.7301(5) 0.6281(5) 0.1727(5) 0.0188(16) Uani 1 1 d . U . . .
N16 N 0.9158(5) 0.5128(5) 0.2179(4) 0.0167(16) Uani 1 1 d . U . . .
N18 N 0.6954(5) 0.3521(5) 0.0936(4) 0.0138(15) Uani 1 1 d . U . . .
N7 N 0.6120(5) 0.1657(5) 0.2853(4) 0.0166(16) Uani 1 1 d . U . . .
N13 N 1.0375(5) 0.2103(5) 0.0962(5) 0.0200(17) Uani 1 1 d . U . . .
N5 N 0.9396(5) 0.2538(5) 0.3712(4) 0.0195(17) Uani 1 1 d . U . . .
N17 N 0.7921(4) 0.3634(5) 0.0936(4) 0.0144(15) Uani 1 1 d . U . . .
C24 C 0.7953(6) 0.1421(6) 0.0832(5) 0.0162(18) Uani 1 1 d . U . . .
N22 N 0.5612(5) 0.4827(5) 0.2064(4) 0.0154(16) Uani 1 1 d . U . . .
N4 N 0.6763(5) 0.3043(5) 0.4811(4) 0.0205(17) Uani 1 1 d . U . . .
C54 C 0.4911(6) 0.5357(6) 0.2047(5) 0.0153(19) Uani 1 1 d . U . . .
C27 C 0.8275(6) 0.4455(6) 0.3546(5) 0.0142(18) Uani 1 1 d . U . . .
N3 N 0.7634(5) 0.3427(5) 0.4938(4) 0.0191(17) Uani 1 1 d . U . . .
N1 N 0.8176(6) 0.0823(5) 0.4068(5) 0.0301(19) Uani 1 1 d . U . . .
C14 C 1.0797(6) 0.2804(6) 0.3333(6) 0.021(2) Uani 1 1 d . U . . .
N8 N 0.5389(5) 0.2215(5) 0.3083(4) 0.0183(17) Uani 1 1 d . U . . .
N10 N 0.7613(4) 0.1863(5) 0.1547(4) 0.0126(15) Uani 1 1 d . U . . .
C42 C 0.8100(6) 0.4111(6) 0.0368(5) 0.0137(19) Uani 1 1 d . U . . .
N23 N 0.7223(5) 0.6470(5) 0.2571(5) 0.0209(17) Uani 1 1 d . U . . .
N9 N 0.8118(5) 0.1613(5) 0.2177(4) 0.0152(15) Uani 1 1 d . U . . .
C23 C 0.8648(6) 0.0904(6) 0.0987(6) 0.020(2) Uani 1 1 d . U . . .
H23 H 0.9002 0.0529 0.0593 0.024 Uiso 1 1 calc R . . . .
N19 N 0.4971(5) 0.1452(5) 0.1102(4) 0.0169(16) Uani 1 1 d . U . . .
C59 C 0.7283(6) 0.7035(6) 0.1487(6) 0.026(2) Uani 1 1 d . U . . .
N14 N 0.9821(5) 0.2407(5) 0.0416(5) 0.0233(17) Uani 1 1 d . U . . .
C33 C 1.0786(7) 0.1496(7) -0.0310(6) 0.030(2) Uani 1 1 d . U . . .
H33 H 1.1098 0.1153 -0.0757 0.036 Uiso 1 1 calc R . . . .
C21 C 0.9386(6) 0.0607(6) 0.2298(6) 0.025(2) Uani 1 1 d . U . . .
H21A H 0.9990 0.0573 0.2051 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.9157 0.0020 0.2292 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.9438 0.0946 0.2864 0.038 Uiso 1 1 calc GR . . . .
C25 C 0.7568(6) 0.1517(6) 0.0025(5) 0.020(2) Uani 1 1 d . U . . .
H25A H 0.7702 0.2104 -0.0042 0.030 Uiso 1 1 calc GR . . . .
H25B H 0.6902 0.1416 0.0004 0.030 Uiso 1 1 calc GR . . . .
H25C H 0.7847 0.1093 -0.0416 0.030 Uiso 1 1 calc GR . . . .
C40 C 0.9372(6) 0.6733(6) 0.2671(5) 0.019(2) Uani 1 1 d . U . . .
H40A H 0.8978 0.6931 0.2273 0.029 Uiso 1 1 calc GR . . . .
H40B H 0.9895 0.7138 0.2829 0.029 Uiso 1 1 calc GR . . . .
H40C H 0.9020 0.6711 0.3155 0.029 Uiso 1 1 calc GR . . . .
C41 C 0.9033(6) 0.4367(6) 0.0167(5) 0.020(2) Uani 1 1 d . U . . .
H41A H 0.9201 0.4938 0.0512 0.030 Uiso 1 1 calc GR . . . .
H41B H 0.9042 0.4393 -0.0409 0.030 Uiso 1 1 calc GR . . . .
H41C H 0.9474 0.3939 0.0267 0.030 Uiso 1 1 calc GR . . . .
C47 C 0.4318(6) 0.0860(6) 0.0770(6) 0.021(2) Uani 1 1 d . U . . .
C19 C 0.4721(6) 0.1762(7) 0.3333(6) 0.025(2) Uani 1 1 d . U . . .
C55 C 0.5061(6) 0.6321(6) 0.2143(6) 0.023(2) Uani 1 1 d . U . . .
H55A H 0.5328 0.6573 0.2687 0.035 Uiso 1 1 calc GR . . . .
H55B H 0.4473 0.6591 0.2078 0.035 Uiso 1 1 calc GR . . . .
H55C H 0.5481 0.6423 0.1726 0.035 Uiso 1 1 calc GR . . . .
C30 C 0.5776(6) 0.4432(6) 0.3812(5) 0.019(2) Uani 1 1 d . U . . .
H30A H 0.5477 0.4849 0.3547 0.029 Uiso 1 1 calc GR . . . .
H30B H 0.5761 0.4643 0.4406 0.029 Uiso 1 1 calc GR . . . .
H30C H 0.5450 0.3871 0.3651 0.029 Uiso 1 1 calc GR . . . .
C29 C 0.6751(6) 0.4329(6) 0.3554(5) 0.0135(18) Uani 1 1 d . U . . .
C13 C 1.0877(6) 0.2692(6) 0.4133(6) 0.026(2) Uani 1 1 d . U . . .
H13 H 1.1420 0.2722 0.4461 0.032 Uiso 1 1 calc R . . . .
C12 C 0.9981(6) 0.2524(6) 0.4344(6) 0.023(2) Uani 1 1 d . U . . .
C49 C 0.4773(6) 0.1498(6) -0.0184(6) 0.022(2) Uani 1 1 d . U . . .
C8 C 0.6738(7) 0.4146(7) 0.5915(6) 0.030(2) Uani 1 1 d . U . . .
H8 H 0.6526 0.4553 0.6377 0.036 Uiso 1 1 calc R . . . .
C52 C 0.4321(6) 0.4057(6) 0.1897(6) 0.019(2) Uani 1 1 d . U . . .
C18 C 0.4994(6) 0.0915(7) 0.3280(6) 0.031(2) Uani 1 1 d . U . . .
H18 H 0.4656 0.0465 0.3436 0.037 Uiso 1 1 calc R . . . .
C6 C 0.8465(7) 0.4636(7) 0.5909(6) 0.039(3) Uani 1 1 d . U . . .
H6A H 0.9005 0.4335 0.5658 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.8525 0.4731 0.6504 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.8417 0.5196 0.5758 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.9709(6) 0.5864(6) 0.2303(5) 0.0134(18) Uani 1 1 d . U . . .
C7 C 0.7613(7) 0.4090(6) 0.5610(6) 0.025(2) Uani 1 1 d . U . . .
C17 C 0.5856(6) 0.0861(6) 0.2955(6) 0.024(2) Uani 1 1 d . U . . .
C51 C 0.3707(6) 0.3255(6) 0.1747(6) 0.024(2) Uani 1 1 d . U . . .
H51A H 0.3754 0.2934 0.1178 0.036 Uiso 1 1 calc GR . . . .
H51B H 0.3070 0.3426 0.1852 0.036 Uiso 1 1 calc GR . . . .
H51C H 0.3899 0.2886 0.2112 0.036 Uiso 1 1 calc GR . . . .
C9 C 0.6233(7) 0.3475(7) 0.5397(6) 0.029(2) Uani 1 1 d . U . . .
C45 C 0.5588(6) 0.3941(6) 0.0175(6) 0.022(2) Uani 1 1 d . U . . .
H45A H 0.5287 0.3426 0.0289 0.032 Uiso 1 1 calc GR . . . .
H45B H 0.5508 0.3933 -0.0406 0.032 Uiso 1 1 calc GR . . . .
H45C H 0.5312 0.4463 0.0502 0.032 Uiso 1 1 calc GR . . . .
C2S C 0.2101(6) 0.8960(7) 0.2812(6) 0.032(2) Uani 1 1 d . U . . .
C15 C 1.1539(6) 0.3025(8) 0.2827(6) 0.037(3) Uani 1 1 d . U . . .
H15A H 1.1503 0.2629 0.2286 0.056 Uiso 1 1 calc GR . . . .
H15B H 1.2135 0.2970 0.3090 0.056 Uiso 1 1 calc GR . . . .
H15C H 1.1470 0.3623 0.2770 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.6435(7) 0.0090(6) 0.2710(6) 0.030(2) Uani 1 1 d . U . . .
H16A H 0.6494 -0.0052 0.2115 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.6149 -0.0402 0.2880 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.7044 0.0214 0.2973 0.045 Uiso 1 1 calc GR . . . .
C56 C 0.7050(8) 0.7742(7) 0.3712(7) 0.046(3) Uani 1 1 d . U . . .
H56A H 0.6422 0.7650 0.3874 0.069 Uiso 1 1 calc R . . . .
H56B H 0.7185 0.8365 0.3809 0.069 Uiso 1 1 calc R . . . .
H56C H 0.7482 0.7479 0.4034 0.069 Uiso 1 1 calc R . . . .
C57 C 0.7143(6) 0.7334(7) 0.2827(7) 0.028(2) Uani 1 1 d . U . . .
C53 C 0.4088(6) 0.4899(6) 0.1935(5) 0.019(2) Uani 1 1 d . U . . .
H53 H 0.3491 0.5119 0.1893 0.023 Uiso 1 1 calc R . . . .
C1S C 0.1821(9) 0.9895(8) 0.2913(8) 0.056(4) Uani 1 1 d . U . . .
H1SA H 0.1302 1.0010 0.3280 0.084 Uiso 1 1 calc GR . . . .
H1SB H 0.1640 0.9998 0.2379 0.084 Uiso 1 1 calc GR . . . .
H1SC H 0.2339 1.0280 0.3145 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.5254(7) 0.3217(8) 0.5442(7) 0.045(3) Uani 1 1 d . U . . .
H10A H 0.4863 0.3605 0.5214 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.5101 0.3255 0.6013 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.5153 0.2620 0.5127 0.068 Uiso 1 1 calc GR . . . .
C48 C 0.4159(7) 0.0881(7) -0.0037(6) 0.029(2) Uani 1 1 d . U . . .
H48 H 0.3722 0.0545 -0.0411 0.035 Uiso 1 1 calc R . . . .
C28 C 0.7493(6) 0.4858(6) 0.3896(5) 0.0163(18) Uani 1 1 d . U . . .
H28 H 0.7477 0.5364 0.4376 0.020 Uiso 1 1 calc R . . . .
C35 C 0.9610(8) 0.2259(7) -0.1080(6) 0.043(3) Uani 1 1 d . U . . .
H35A H 0.8944 0.2274 -0.1012 0.064 Uiso 1 1 calc GR . . . .
H35B H 0.9752 0.1820 -0.1572 0.064 Uiso 1 1 calc GR . . . .
H35C H 0.9834 0.2828 -0.1135 0.064 Uiso 1 1 calc GR . . . .
C37 C 1.0548(6) 0.4731(6) 0.1766(6) 0.018(2) Uani 1 1 d . U . . .
C43 C 0.7283(6) 0.4321(6) 0.0045(6) 0.019(2) Uani 1 1 d . U . . .
H43 H 0.7208 0.4665 -0.0345 0.022 Uiso 1 1 calc R . . . .
C32 C 1.0963(6) 0.1551(6) 0.0512(6) 0.027(2) Uani 1 1 d . U . . .
C22 C 0.8736(6) 0.1033(6) 0.1825(6) 0.0184(19) Uani 1 1 d . U . . .
C38 C 1.0563(6) 0.5624(6) 0.2028(6) 0.021(2) Uani 1 1 d . U . . .
H38 H 1.1073 0.6001 0.2020 0.026 Uiso 1 1 calc R . . . .
C58 C 0.7182(6) 0.7713(7) 0.2169(7) 0.032(2) Uani 1 1 d . U . . .
H58 H 0.7148 0.8313 0.2178 0.039 Uiso 1 1 calc R . . . .
C7S C 0.1811(7) 0.8476(7) 0.3345(6) 0.036(3) Uani 1 1 d . U . . .
H7S H 0.1409 0.8726 0.3767 0.043 Uiso 1 1 calc R . . . .
C26 C 0.9251(5) 0.4686(6) 0.3832(5) 0.018(2) Uani 1 1 d . U . . .
H26A H 0.9656 0.4540 0.3366 0.026 Uiso 1 1 calc GR . . . .
H26B H 0.9428 0.4360 0.4239 0.026 Uiso 1 1 calc GR . . . .
H26C H 0.9304 0.5309 0.4077 0.026 Uiso 1 1 calc GR . . . .
C11 C 0.9674(7) 0.2360(7) 0.5138(6) 0.032(3) Uani 1 1 d . U . . .
H11A H 0.9278 0.2829 0.5404 0.048 Uiso 1 1 calc GR . . . .
H11B H 1.0210 0.2335 0.5492 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.9331 0.1807 0.5036 0.048 Uiso 1 1 calc GR . . . .
C44 C 0.6597(6) 0.3941(6) 0.0393(5) 0.0128(18) Uani 1 1 d . U . . .
C6S C 0.2092(7) 0.7633(7) 0.3277(7) 0.038(3) Uani 1 1 d . U . . .
H6S H 0.1913 0.7321 0.3670 0.045 Uiso 1 1 calc R . . . .
C60 C 0.7346(7) 0.7034(7) 0.0603(6) 0.039(3) Uani 1 1 d . U . . .
H60A H 0.7993 0.7028 0.0455 0.058 Uiso 1 1 calc GR . . . .
H60B H 0.7061 0.7556 0.0499 0.058 Uiso 1 1 calc GR . . . .
H60C H 0.7027 0.6518 0.0275 0.058 Uiso 1 1 calc GR . . . .
C5S C 0.2629(7) 0.7249(8) 0.2644(7) 0.043(3) Uani 1 1 d . U . . .
H5S H 0.2817 0.6667 0.2589 0.051 Uiso 1 1 calc R . . . .
C50 C 0.4927(7) 0.1785(7) -0.0972(6) 0.032(3) Uani 1 1 d . U . . .
H50A H 0.4542 0.2282 -0.0989 0.049 Uiso 1 1 calc GR . . . .
H50B H 0.4767 0.1307 -0.1439 0.049 Uiso 1 1 calc GR . . . .
H50C H 0.5574 0.1953 -0.0997 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.3820(6) 0.2160(7) 0.3597(6) 0.034(3) Uani 1 1 d . U . . .
H20A H 0.3861 0.2786 0.3639 0.051 Uiso 1 1 calc GR . . . .
H20B H 0.3672 0.2050 0.4130 0.051 Uiso 1 1 calc GR . . . .
H20C H 0.3339 0.1903 0.3194 0.051 Uiso 1 1 calc GR . . . .
C46 C 0.3886(6) 0.0319(6) 0.1287(6) 0.028(2) Uani 1 1 d . U . . .
H46A H 0.4343 0.0199 0.1681 0.041 Uiso 1 1 calc GR . . . .
H46B H 0.3655 -0.0229 0.0938 0.041 Uiso 1 1 calc GR . . . .
H46C H 0.3376 0.0632 0.1582 0.041 Uiso 1 1 calc GR . . . .
C2 C 0.8409(9) 0.0084(7) 0.4296(7) 0.048(3) Uani 1 1 d . U . . .
C3 C 0.7783(9) -0.0098(7) 0.4805(6) 0.043(3) Uani 1 1 d . U . . .
H3 H 0.7795 -0.0567 0.5068 0.052 Uiso 1 1 calc R . . . .
C31 C 1.1668(7) 0.1106(7) 0.0921(7) 0.041(3) Uani 1 1 d . U . . .
H31A H 1.2230 0.1464 0.1029 0.062 Uiso 1 1 calc R . . . .
H31B H 1.1802 0.0543 0.0564 0.062 Uiso 1 1 calc R . . . .
H31C H 1.1433 0.1019 0.1438 0.062 Uiso 1 1 calc R . . . .
C3S C 0.2661(7) 0.8564(8) 0.2187(7) 0.045(3) Uani 1 1 d . U . . .
H3S H 0.2888 0.8887 0.1820 0.054 Uiso 1 1 calc R . . . .
C5 C 0.6233(9) 0.0662(9) 0.5362(8) 0.066(4) Uani 1 1 d . U . . .
H5A H 0.6369 0.1028 0.5907 0.099 Uiso 1 1 calc GR . . . .
H5B H 0.5981 0.0101 0.5413 0.099 Uiso 1 1 calc GR . . . .
H5C H 0.5783 0.0948 0.5076 0.099 Uiso 1 1 calc GR . . . .
C36 C 1.1268(6) 0.4165(7) 0.1323(6) 0.031(3) Uani 1 1 d . U . . .
H36A H 1.1123 0.3559 0.1322 0.047 Uiso 1 1 calc GR . . . .
H36B H 1.1865 0.4331 0.1598 0.047 Uiso 1 1 calc GR . . . .
H36C H 1.1289 0.4233 0.0759 0.047 Uiso 1 1 calc GR . . . .
C4S C 0.2893(8) 0.7710(8) 0.2091(8) 0.052(3) Uani 1 1 d . U . . .
H4S H 0.3240 0.7438 0.1635 0.063 Uiso 1 1 calc R . . . .
C1 C 0.9266(10) -0.0362(9) 0.4002(8) 0.081(5) Uani 1 1 d . U . . .
H1A H 0.9157 -0.0726 0.3452 0.122 Uiso 1 1 calc GR . . . .
H1B H 0.9459 -0.0725 0.4373 0.122 Uiso 1 1 calc GR . . . .
H1C H 0.9749 0.0071 0.3987 0.122 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
Ce4 Ce2 4.1148(11) . ?
Ce4 N11 2.771(7) . ?
Ce4 N12 2.767(7) . ?
Ce4 N24 2.374(7) . ?
Ce4 N16 2.601(7) . ?
Ce4 N18 2.675(7) . ?
Ce4 N17 2.644(7) . ?
Ce4 N22 2.581(7) . ?
Ce4 C27 2.973(9) . ?
Ce4 N23 2.402(8) . ?
Ce4 C29 2.968(8) . ?
Ce4 C28 3.038(9) . ?
Ce3 Ce1 4.1567(11) . ?
Ce3 N12 2.706(7) . ?
Ce3 N20 2.455(8) . ?
Ce3 N21 2.519(7) . ?
Ce3 N18 2.685(7) . ?
Ce3 N7 2.538(7) . ?
Ce3 N8 2.554(7) . ?
Ce3 N10 2.576(7) . ?
Ce3 N19 2.401(7) . ?
Ce2 N11 2.757(7) . ?
Ce2 N6 2.545(7) . ?
Ce2 N15 2.541(7) . ?
Ce2 N13 2.444(7) . ?
Ce2 N17 2.671(7) . ?
Ce2 C24 2.955(9) . ?
Ce2 N10 2.677(7) . ?
Ce2 N9 2.701(7) . ?
Ce2 N14 2.439(7) . ?
Ce2 C22 2.995(9) . ?
Ce1 N2 2.381(8) . ?
Ce1 N7 2.701(7) . ?
Ce1 N5 2.561(7) . ?
Ce1 N4 2.417(7) . ?
Ce1 N3 2.457(8) . ?
Ce1 N1 2.498(8) . ?
Ce1 N9 2.676(7) . ?
N11 N12 1.422(9) . ?
N11 C27 1.361(11) . ?
N2 C4 1.342(12) . ?
N2 N1 1.382(11) . ?
N12 C29 1.350(10) . ?
N20 N19 1.388(10) . ?
N20 C49 1.338(11) . ?
C34 N14 1.347(11) . ?
C34 C33 1.375(13) . ?
C34 C35 1.498(14) . ?
N6 N5 1.390(9) . ?
N6 C14 1.363(11) . ?
N21 N22 1.392(10) . ?
N21 C52 1.348(10) . ?
N15 N16 1.390(10) . ?
N15 C37 1.359(11) . ?
C4 C3 1.384(15) . ?
C4 C5 1.528(16) . ?
N24 N23 1.391(10) . ?
N24 C59 1.346(11) . ?
N16 C39 1.379(11) . ?
N18 N17 1.418(9) . ?
N18 C44 1.349(11) . ?
N7 N8 1.400(10) . ?
N7 C17 1.362(11) . ?
N13 N14 1.382(10) . ?
N13 C32 1.350(11) . ?
N5 C12 1.352(11) . ?
N17 C42 1.375(11) . ?
C24 N10 1.355(10) . ?
C24 C23 1.370(12) . ?
C24 C25 1.499(12) . ?
N22 C54 1.337(10) . ?
N4 N3 1.389(10) . ?
N4 C9 1.335(11) . ?
C54 C55 1.511(12) . ?
C54 C53 1.380(12) . ?
C27 C28 1.392(12) . ?
C27 C26 1.504(12) . ?
N3 C7 1.357(12) . ?
N1 C2 1.360(13) . ?
C14 C13 1.399(13) . ?
C14 C15 1.478(12) . ?
N8 C19 1.333(11) . ?
N10 N9 1.409(9) . ?
C42 C41 1.483(11) . ?
C42 C43 1.375(12) . ?
N23 C57 1.346(12) . ?
N9 C22 1.346(11) . ?
C23 C22 1.379(12) . ?
N19 C47 1.344(11) . ?
C59 C58 1.393(14) . ?
C59 C60 1.491(14) . ?
C33 C32 1.383(14) . ?
C21 C22 1.490(12) . ?
C40 C39 1.472(12) . ?
C47 C48 1.381(13) . ?
C47 C46 1.497(13) . ?
C19 C18 1.389(14) . ?
C19 C20 1.498(13) . ?
C30 C29 1.497(11) . ?
C29 C28 1.388(12) . ?
C13 C12 1.398(12) . ?
C12 C11 1.496(12) . ?
C49 C48 1.383(13) . ?
C49 C50 1.516(13) . ?
C8 C7 1.383(13) . ?
C8 C9 1.398(14) . ?
C52 C51 1.513(12) . ?
C52 C53 1.369(12) . ?
C18 C17 1.377(13) . ?
C6 C7 1.511(13) . ?
C39 C38 1.368(12) . ?
C17 C16 1.481(13) . ?
C9 C10 1.487(13) . ?
C45 C44 1.509(11) . ?
C2S C1S 1.515(15) . ?
C2S C7S 1.376(14) . ?
C2S C3S 1.385(14) . ?
C56 C57 1.491(14) . ?
C57 C58 1.377(14) . ?
C37 C38 1.381(13) . ?
C37 C36 1.490(12) . ?
C43 C44 1.368(12) . ?
C32 C31 1.498(14) . ?
C7S C6S 1.384(14) . ?
C6S C5S 1.369(14) . ?
C5S C4S 1.367(14) . ?
C2 C3 1.337(16) . ?
C2 C1 1.484(16) . ?
C3S C4S 1.374(15) . ?

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
N11 Ce4 Ce2 41.77(14) . . ?
N11 Ce4 C27 27.1(2) . . ?
N11 Ce4 C29 45.7(2) . . ?
N11 Ce4 C28 45.1(2) . . ?
N12 Ce4 Ce2 62.93(13) . . ?
N12 Ce4 N11 29.75(18) . . ?
N12 Ce4 C27 45.8(2) . . ?
N12 Ce4 C29 26.9(2) . . ?
N12 Ce4 C28 45.0(2) . . ?
N24 Ce4 Ce2 136.88(17) . . ?
N24 Ce4 N11 156.8(2) . . ?
N24 Ce4 N12 159.3(2) . . ?
N24 Ce4 N16 87.9(2) . . ?
N24 Ce4 N18 116.3(2) . . ?
N24 Ce4 N17 114.4(2) . . ?
N24 Ce4 N22 89.5(2) . . ?
N24 Ce4 C27 131.0(3) . . ?
N24 Ce4 N23 33.9(2) . . ?
N24 Ce4 C29 133.0(2) . . ?
N24 Ce4 C28 120.7(3) . . ?
N16 Ce4 Ce2 57.26(17) . . ?
N16 Ce4 N11 74.5(2) . . ?
N16 Ce4 N12 104.3(2) . . ?
N16 Ce4 N18 107.8(2) . . ?
N16 Ce4 N17 77.0(2) . . ?
N16 Ce4 C27 66.0(2) . . ?
N16 Ce4 C29 110.0(2) . . ?
N16 Ce4 C28 87.4(2) . . ?
N18 Ce4 Ce2 61.30(15) . . ?
N18 Ce4 N11 84.0(2) . . ?
N18 Ce4 N12 76.4(2) . . ?
N18 Ce4 C27 111.1(2) . . ?
N18 Ce4 C29 99.6(2) . . ?
N18 Ce4 C28 121.4(2) . . ?
N17 Ce4 Ce2 39.50(15) . . ?
N17 Ce4 N11 76.8(2) . . ?
N17 Ce4 N12 85.1(2) . . ?
N17 Ce4 N18 30.9(2) . . ?
N17 Ce4 C27 99.7(2) . . ?
N17 Ce4 C29 112.0(2) . . ?
N17 Ce4 C28 121.8(2) . . ?
N22 Ce4 Ce2 125.85(16) . . ?
N22 Ce4 N11 107.5(2) . . ?
N22 Ce4 N12 77.8(2) . . ?
N22 Ce4 N16 176.9(2) . . ?
N22 Ce4 N18 74.9(2) . . ?
N22 Ce4 N17 105.7(2) . . ?
N22 Ce4 C27 114.8(2) . . ?
N22 Ce4 C29 70.7(2) . . ?
N22 Ce4 C28 92.4(2) . . ?
C27 Ce4 Ce2 60.68(17) . . ?
C27 Ce4 C28 26.8(2) . . ?
N23 Ce4 Ce2 146.69(17) . . ?
N23 Ce4 N11 129.2(2) . . ?
N23 Ce4 N12 127.8(2) . . ?
N23 Ce4 N16 90.1(2) . . ?
N23 Ce4 N18 146.1(2) . . ?
N23 Ce4 N17 147.0(2) . . ?
N23 Ce4 N22 86.8(2) . . ?
N23 Ce4 C27 102.4(3) . . ?
N23 Ce4 C29 100.9(2) . . ?
N23 Ce4 C28 87.1(3) . . ?
C29 Ce4 Ce2 86.14(16) . . ?
C29 Ce4 C27 44.1(2) . . ?
C29 Ce4 C28 26.7(2) . . ?
C28 Ce4 Ce2 85.23(17) . . ?
Ce4 Ce3 Ce1 85.784(18) . . ?
N12 Ce3 Ce4 41.64(14) . . ?
N12 Ce3 Ce1 47.07(14) . . ?
N20 Ce3 Ce4 122.14(18) . . ?
N20 Ce3 Ce1 145.21(18) . . ?
N20 Ce3 N12 163.6(2) . . ?
N20 Ce3 N21 96.6(2) . . ?
N20 Ce3 N18 86.6(2) . . ?
N20 Ce3 N7 114.9(2) . . ?
N20 Ce3 N8 116.3(2) . . ?
N20 Ce3 N10 98.7(2) . . ?
N21 Ce3 Ce4 55.80(16) . . ?
N21 Ce3 Ce1 117.40(16) . . ?
N21 Ce3 N12 75.7(2) . . ?
N21 Ce3 N18 72.4(2) . . ?
N21 Ce3 N7 125.6(2) . . ?
N21 Ce3 N8 95.0(2) . . ?
N21 Ce3 N10 142.5(2) . . ?
N18 Ce3 Ce4 39.57(15) . . ?
N18 Ce3 Ce1 109.65(15) . . ?
N18 Ce3 N12 77.3(2) . . ?
N7 Ce3 Ce4 122.43(17) . . ?
N7 Ce3 Ce1 38.89(16) . . ?
N7 Ce3 N12 80.9(2) . . ?
N7 Ce3 N18 146.8(2) . . ?
N7 Ce3 N8 31.9(2) . . ?
N7 Ce3 N10 77.3(2) . . ?
N8 Ce3 Ce4 115.90(17) . . ?
N8 Ce3 Ce1 56.74(16) . . ?
N8 Ce3 N12 79.2(2) . . ?
N8 Ce3 N18 155.4(2) . . ?
N8 Ce3 N10 108.3(2) . . ?
N10 Ce3 Ce4 87.20(15) . . ?
N10 Ce3 Ce1 59.20(15) . . ?
N10 Ce3 N12 80.2(2) . . ?
N10 Ce3 N18 74.5(2) . . ?
N19 Ce3 Ce4 153.38(17) . . ?
N19 Ce3 Ce1 120.75(17) . . ?
N19 Ce3 N12 163.0(2) . . ?
N19 Ce3 N20 33.2(2) . . ?
N19 Ce3 N21 107.5(2) . . ?
N19 Ce3 N18 119.7(2) . . ?
N19 Ce3 N7 83.9(2) . . ?
N19 Ce3 N8 83.9(2) . . ?
N19 Ce3 N10 104.0(2) . . ?
N11 Ce2 Ce4 42.03(15) . . ?
N11 Ce2 C24 104.0(2) . . ?
N11 Ce2 C22 100.8(2) . . ?
N6 Ce2 Ce4 112.27(16) . . ?
N6 Ce2 N11 75.4(2) . . ?
N6 Ce2 N17 151.1(2) . . ?
N6 Ce2 C24 117.9(2) . . ?
N6 Ce2 N10 106.1(2) . . ?
N6 Ce2 N9 76.3(2) . . ?
N6 Ce2 C22 74.9(2) . . ?
N15 Ce2 Ce4 57.58(15) . . ?
N15 Ce2 N11 79.9(2) . . ?
N15 Ce2 N6 95.9(2) . . ?
N15 Ce2 N17 72.1(2) . . ?
N15 Ce2 C24 146.1(2) . . ?
N15 Ce2 N10 142.9(2) . . ?
N15 Ce2 N9 155.2(2) . . ?
N15 Ce2 C22 170.1(2) . . ?
N13 Ce2 Ce4 147.62(17) . . ?
N13 Ce2 N11 165.7(2) . . ?
N13 Ce2 N6 90.6(2) . . ?
N13 Ce2 N15 99.0(2) . . ?
N13 Ce2 N17 116.9(2) . . ?
N13 Ce2 C24 84.9(2) . . ?
N13 Ce2 N10 110.1(2) . . ?
N13 Ce2 N9 104.5(2) . . ?
N13 Ce2 C22 77.8(2) . . ?
N17 Ce2 Ce4 39.04(15) . . ?
N17 Ce2 N11 76.6(2) . . ?
N17 Ce2 C24 76.1(2) . . ?
N17 Ce2 N10 74.4(2) . . ?
N17 Ce2 N9 103.4(2) . . ?
N17 Ce2 C22 117.7(2) . . ?
C24 Ce2 Ce4 102.70(17) . . ?
C24 Ce2 C22 43.5(2) . . ?
N10 Ce2 Ce4 86.15(15) . . ?
N10 Ce2 N11 77.2(2) . . ?
N10 Ce2 C24 27.3(2) . . ?
N10 Ce2 N9 30.4(2) . . ?
N10 Ce2 C22 45.7(2) . . ?
N9 Ce2 Ce4 103.12(15) . . ?
N9 Ce2 N11 75.4(2) . . ?
N9 Ce2 C24 45.9(2) . . ?
N9 Ce2 C22 26.7(2) . . ?
N14 Ce2 Ce4 118.45(18) . . ?
N14 Ce2 N11 160.2(2) . . ?
N14 Ce2 N6 123.2(2) . . ?
N14 Ce2 N15 90.7(2) . . ?
N14 Ce2 N13 32.9(2) . . ?
N14 Ce2 N17 84.0(2) . . ?
N14 Ce2 C24 74.4(2) . . ?
N14 Ce2 N10 101.3(2) . . ?
N14 Ce2 N9 113.4(2) . . ?
N14 Ce2 C22 91.5(2) . . ?
C22 Ce2 Ce4 128.92(16) . . ?
N2 Ce1 Ce3 122.2(2) . . ?
N2 Ce1 N7 86.2(2) . . ?
N2 Ce1 N5 112.0(3) . . ?
N2 Ce1 N4 82.1(3) . . ?
N2 Ce1 N3 96.7(3) . . ?
N2 Ce1 N1 32.8(3) . . ?
N2 Ce1 N9 113.8(3) . . ?
N7 Ce1 Ce3 36.14(15) . . ?
N5 Ce1 Ce3 117.91(17) . . ?
N5 Ce1 N7 146.6(2) . . ?
N5 Ce1 N9 75.3(2) . . ?
N4 Ce1 Ce3 96.58(18) . . ?
N4 Ce1 N7 89.5(2) . . ?
N4 Ce1 N5 119.7(2) . . ?
N4 Ce1 N3 33.1(2) . . ?
N4 Ce1 N1 111.5(3) . . ?
N4 Ce1 N9 153.6(2) . . ?
N3 Ce1 Ce3 113.03(17) . . ?
N3 Ce1 N7 120.1(2) . . ?
N3 Ce1 N5 86.7(2) . . ?
N3 Ce1 N1 113.5(3) . . ?
N3 Ce1 N9 148.6(2) . . ?
N1 Ce1 Ce3 128.99(19) . . ?
N1 Ce1 N7 100.4(2) . . ?
N1 Ce1 N5 84.4(3) . . ?
N1 Ce1 N9 90.5(2) . . ?
N9 Ce1 Ce3 57.34(15) . . ?
N9 Ce1 N7 71.7(2) . . ?
Ce2 N11 Ce4 96.2(2) . . ?
N12 N11 Ce4 75.0(4) . . ?
N12 N11 Ce2 126.0(5) . . ?
C27 N11 Ce4 84.7(5) . . ?
C27 N11 Ce2 125.3(5) . . ?
C27 N11 N12 107.2(6) . . ?
C4 N2 Ce1 173.6(8) . . ?
C4 N2 N1 107.9(9) . . ?
N1 N2 Ce1 78.3(5) . . ?
Ce3 N12 Ce4 97.8(2) . . ?
N11 N12 Ce4 75.3(4) . . ?
N11 N12 Ce3 123.5(5) . . ?
C29 N12 Ce4 84.9(5) . . ?
C29 N12 Ce3 128.0(5) . . ?
C29 N12 N11 107.4(7) . . ?
N19 N20 Ce3 71.3(4) . . ?
C49 N20 Ce3 174.7(6) . . ?
C49 N20 N19 107.2(7) . . ?
N14 C34 C33 108.7(9) . . ?
N14 C34 C35 121.7(9) . . ?
C33 C34 C35 129.6(9) . . ?
N5 N6 Ce2 121.4(5) . . ?
C14 N6 Ce2 131.1(6) . . ?
C14 N6 N5 107.3(7) . . ?
N22 N21 Ce3 129.7(5) . . ?
C52 N21 Ce3 123.0(6) . . ?
C52 N21 N22 107.1(7) . . ?
N16 N15 Ce2 121.9(5) . . ?
C37 N15 Ce2 130.0(6) . . ?
C37 N15 N16 107.1(7) . . ?
N2 C4 C3 108.1(10) . . ?
N2 C4 C5 119.5(11) . . ?
C3 C4 C5 132.4(10) . . ?
N23 N24 Ce4 74.2(4) . . ?
C59 N24 Ce4 177.5(7) . . ?
C59 N24 N23 107.8(8) . . ?
N15 N16 Ce4 118.8(5) . . ?
C39 N16 Ce4 131.1(6) . . ?
C39 N16 N15 108.0(7) . . ?
Ce4 N18 Ce3 100.7(2) . . ?
N17 N18 Ce4 73.4(4) . . ?
N17 N18 Ce3 126.0(5) . . ?
C44 N18 Ce4 96.7(5) . . ?
C44 N18 Ce3 126.9(5) . . ?
C44 N18 N17 107.0(6) . . ?
Ce3 N7 Ce1 105.0(2) . . ?
N8 N7 Ce3 74.7(4) . . ?
N8 N7 Ce1 112.6(5) . . ?
C17 N7 Ce3 140.2(6) . . ?
C17 N7 Ce1 110.2(6) . . ?
C17 N7 N8 107.4(7) . . ?
N14 N13 Ce2 73.4(4) . . ?
C32 N13 Ce2 169.7(6) . . ?
C32 N13 N14 106.5(8) . . ?
N6 N5 Ce1 128.6(5) . . ?
C12 N5 Ce1 123.1(6) . . ?
C12 N5 N6 108.2(7) . . ?
Ce4 N17 Ce2 101.5(2) . . ?
N18 N17 Ce4 75.7(4) . . ?
N18 N17 Ce2 125.3(5) . . ?
C42 N17 Ce4 97.2(5) . . ?
C42 N17 Ce2 127.7(5) . . ?
C42 N17 N18 106.6(6) . . ?
N10 C24 Ce2 64.9(5) . . ?
N10 C24 C23 109.6(8) . . ?
N10 C24 C25 121.6(8) . . ?
C23 C24 Ce2 85.1(6) . . ?
C23 C24 C25 128.8(8) . . ?
C25 C24 Ce2 116.2(6) . . ?
N21 N22 Ce4 115.4(5) . . ?
C54 N22 Ce4 137.4(6) . . ?
C54 N22 N21 106.9(7) . . ?
N3 N4 Ce1 75.0(4) . . ?
C9 N4 Ce1 177.4(7) . . ?
C9 N4 N3 107.5(8) . . ?
N22 C54 C55 121.6(8) . . ?
N22 C54 C53 110.7(8) . . ?
C53 C54 C55 127.7(8) . . ?
N11 C27 Ce4 68.1(5) . . ?
N11 C27 C28 109.0(8) . . ?
N11 C27 C26 124.2(8) . . ?
C28 C27 Ce4 79.2(5) . . ?
C28 C27 C26 126.3(8) . . ?
C26 C27 Ce4 124.5(6) . . ?
N4 N3 Ce1 71.9(4) . . ?
C7 N3 Ce1 178.9(6) . . ?
C7 N3 N4 108.0(7) . . ?
N2 N1 Ce1 68.9(5) . . ?
C2 N1 Ce1 175.8(8) . . ?
C2 N1 N2 107.1(9) . . ?
N6 C14 C13 109.7(8) . . ?
N6 C14 C15 122.9(8) . . ?
C13 C14 C15 127.3(9) . . ?
N7 N8 Ce3 73.4(4) . . ?
C19 N8 Ce3 141.8(6) . . ?
C19 N8 N7 107.6(7) . . ?
Ce3 N10 Ce2 119.5(3) . . ?
C24 N10 Ce3 128.0(6) . . ?
C24 N10 Ce2 87.9(5) . . ?
C24 N10 N9 106.8(7) . . ?
N9 N10 Ce3 121.7(5) . . ?
N9 N10 Ce2 75.7(4) . . ?
N17 C42 C41 124.2(8) . . ?
N17 C42 C43 109.0(7) . . ?
C43 C42 C41 126.7(8) . . ?
N24 N23 Ce4 72.0(4) . . ?
C57 N23 Ce4 179.4(7) . . ?
C57 N23 N24 107.6(8) . . ?
Ce1 N9 Ce2 107.1(2) . . ?
N10 N9 Ce2 73.9(4) . . ?
N10 N9 Ce1 120.2(5) . . ?
C22 N9 Ce2 88.9(5) . . ?
C22 N9 Ce1 132.0(6) . . ?
C22 N9 N10 107.6(7) . . ?
C24 C23 C22 106.8(8) . . ?
N20 N19 Ce3 75.5(4) . . ?
C47 N19 Ce3 174.4(6) . . ?
C47 N19 N20 107.8(7) . . ?
N24 C59 C58 109.0(9) . . ?
N24 C59 C60 119.9(9) . . ?
C58 C59 C60 131.0(9) . . ?
C34 N14 Ce2 168.8(7) . . ?
C34 N14 N13 109.0(7) . . ?
N13 N14 Ce2 73.7(4) . . ?
C34 C33 C32 106.1(9) . . ?
N19 C47 C48 109.6(9) . . ?
N19 C47 C46 119.4(8) . . ?
C48 C47 C46 131.0(9) . . ?
N8 C19 C18 109.9(8) . . ?
N8 C19 C20 121.5(9) . . ?
C18 C19 C20 128.6(9) . . ?
N12 C29 Ce4 68.2(4) . . ?
N12 C29 C30 124.1(8) . . ?
N12 C29 C28 109.5(7) . . ?
C30 C29 Ce4 120.9(6) . . ?
C28 C29 Ce4 79.4(5) . . ?
C28 C29 C30 126.4(8) . . ?
C12 C13 C14 105.0(8) . . ?
N5 C12 C13 109.7(8) . . ?
N5 C12 C11 123.0(8) . . ?
C13 C12 C11 127.3(9) . . ?
N20 C49 C48 110.3(9) . . ?
N20 C49 C50 120.9(9) . . ?
C48 C49 C50 128.9(9) . . ?
C7 C8 C9 105.2(9) . . ?
N21 C52 C51 120.6(8) . . ?
N21 C52 C53 110.4(8) . . ?
C53 C52 C51 128.9(8) . . ?
C17 C18 C19 106.0(9) . . ?
N16 C39 C40 122.7(7) . . ?
C38 C39 N16 108.1(8) . . ?
C38 C39 C40 129.2(9) . . ?
N3 C7 C8 109.2(9) . . ?
N3 C7 C6 120.6(9) . . ?
C8 C7 C6 130.1(9) . . ?
N7 C17 C18 109.0(9) . . ?
N7 C17 C16 122.2(8) . . ?
C18 C17 C16 128.7(9) . . ?
N4 C9 C8 110.2(9) . . ?
N4 C9 C10 121.0(9) . . ?
C8 C9 C10 128.8(9) . . ?
C7S C2S C1S 120.9(10) . . ?
C7S C2S C3S 117.6(11) . . ?
C3S C2S C1S 121.5(10) . . ?
N23 C57 C56 120.6(10) . . ?
N23 C57 C58 109.6(9) . . ?
C58 C57 C56 129.8(10) . . ?
C52 C53 C54 104.8(8) . . ?
C47 C48 C49 105.1(9) . . ?
C27 C28 Ce4 74.0(5) . . ?
C29 C28 Ce4 73.9(5) . . ?
C29 C28 C27 106.6(8) . . ?
N15 C37 C38 109.3(8) . . ?
N15 C37 C36 121.7(9) . . ?
C38 C37 C36 128.3(8) . . ?
C44 C43 C42 107.0(8) . . ?
N13 C32 C33 109.8(9) . . ?
N13 C32 C31 120.3(9) . . ?
C33 C32 C31 129.9(9) . . ?
N9 C22 Ce2 64.4(5) . . ?
N9 C22 C23 109.2(8) . . ?
N9 C22 C21 123.2(8) . . ?
C23 C22 Ce2 83.4(6) . . ?
C23 C22 C21 127.6(8) . . ?
C21 C22 Ce2 118.5(6) . . ?
C39 C38 C37 107.4(8) . . ?
C57 C58 C59 105.9(9) . . ?
C2S C7S C6S 121.3(10) . . ?
N18 C44 C45 123.9(8) . . ?
N18 C44 C43 110.3(8) . . ?
C43 C44 C45 125.8(8) . . ?
C5S C6S C7S 120.0(10) . . ?
C4S C5S C6S 119.3(11) . . ?
N1 C2 C1 120.1(11) . . ?
C3 C2 N1 109.1(11) . . ?
C3 C2 C1 130.8(11) . . ?
C2 C3 C4 107.6(11) . . ?
C4S C3S C2S 121.0(11) . . ?
C5S C4S C3S 120.7(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1813156'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_audit_creation_date             2016-09-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H21 La N6'
_chemical_formula_sum            'C15 H21 La N6'
_chemical_formula_weight         424.29
_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 0.0033 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'
La La -0.2871 2.4523 '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                   7.9960(16)
_cell_length_b                   10.246(2)
_cell_length_c                   10.755(2)
_cell_angle_alpha                71.42(3)
_cell_angle_beta                 79.55(3)
_cell_angle_gamma                81.91(3)
_cell_volume                     818.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            2858
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.601
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2788
_reflns_number_total             2858
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         1.403
_refine_diff_density_min         -2.351
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.152
_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)+(0.0195P)²+4.8403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0695
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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
La1 La 0.25445(3) 0.56638(2) 0.43220(2) 0.00880(9) Uani 1 1 d . . . . .
N1 N 0.5252(4) 0.4056(4) 0.3926(3) 0.0130(7) Uani 1 1 d . . . . .
C1 C 0.6504(5) 0.3151(4) 0.3572(4) 0.0148(8) Uani 1 1 d . . . . .
N2 N 0.4470(4) 0.3403(4) 0.5197(3) 0.0134(7) Uani 1 1 d . . . . .
C2 C 0.6583(5) 0.1930(4) 0.4618(4) 0.0159(9) Uani 1 1 d . . . . .
H2 H 0.7383 0.1145 0.4657 0.019 Uiso 1 1 calc R . . . .
N3 N 0.0434(4) 0.4912(3) 0.6536(3) 0.0127(7) Uani 1 1 d . . . . .
C3 C 0.5240(5) 0.2104(4) 0.5599(4) 0.0147(8) Uani 1 1 d . . . . .
N4 N -0.0214(4) 0.6193(3) 0.5785(3) 0.0126(7) Uani 1 1 d . . . . .
C4 C 0.7484(6) 0.3478(5) 0.2191(4) 0.0191(9) Uani 1 1 d . . . . .
H4A H 0.7075 0.2964 0.1694 0.029 Uiso 1 1 calc GR . . . .
H4B H 0.8702 0.3210 0.2239 0.029 Uiso 1 1 calc GR . . . .
H4C H 0.7313 0.4472 0.1742 0.029 Uiso 1 1 calc GR . . . .
N5 N 0.1986(5) 0.7946(4) 0.2606(3) 0.0148(7) Uani 1 1 d . . . . .
C5 C 0.4547(6) 0.1103(4) 0.6873(4) 0.0189(9) Uani 1 1 d . . . . .
H5A H 0.3639 0.1582 0.7354 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.5464 0.0710 0.7414 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.4083 0.0359 0.6688 0.028 Uiso 1 1 calc GR . . . .
N6 N 0.3358(4) 0.7227(4) 0.2065(3) 0.0141(7) Uani 1 1 d . . . . .
C6 C -0.0458(5) 0.4630(4) 0.7765(4) 0.0149(8) Uani 1 1 d . . . . .
C7 C -0.1737(6) 0.5708(5) 0.7815(4) 0.0173(9) Uani 1 1 d . . . . .
H7 H -0.2585 0.5764 0.8544 0.021 Uiso 1 1 calc R . . . .
C8 C -0.1495(5) 0.6681(4) 0.6563(4) 0.0158(9) Uani 1 1 d . . . . .
C9 C 0.0041(6) 0.3384(5) 0.8854(4) 0.0175(9) Uani 1 1 d . . . . .
H9A H 0.0883 0.2767 0.8478 0.026 Uiso 1 1 calc GR . . . .
H9B H -0.0971 0.2896 0.9314 0.026 Uiso 1 1 calc GR . . . .
H9C H 0.0538 0.3671 0.9484 0.026 Uiso 1 1 calc GR . . . .
C10 C -0.2355(6) 0.8120(5) 0.6077(5) 0.0204(9) Uani 1 1 d . . . . .
H10A H -0.1929 0.8734 0.6462 0.031 Uiso 1 1 calc GR . . . .
H10B H -0.3592 0.8100 0.6345 0.031 Uiso 1 1 calc GR . . . .
H10C H -0.2102 0.8461 0.5108 0.031 Uiso 1 1 calc GR . . . .
C11 C 0.1684(5) 0.9172(4) 0.1691(4) 0.0147(8) Uani 1 1 d . . . . .
C12 C 0.2880(5) 0.9247(4) 0.0542(4) 0.0154(8) Uani 1 1 d . . . . .
H12 H 0.2977 0.9994 -0.0257 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3888(6) 0.8001(4) 0.0819(4) 0.0161(9) Uani 1 1 d . . . . .
C14 C 0.0229(6) 1.0195(5) 0.1965(5) 0.0236(10) Uani 1 1 d . . . . .
H14A H -0.0683 1.0211 0.1462 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.0635 1.1117 0.1698 0.035 Uiso 1 1 calc GR . . . .
H14C H -0.0211 0.9922 0.2915 0.035 Uiso 1 1 calc GR . . . .
C15 C 0.5363(6) 0.7467(5) -0.0020(5) 0.0227(10) Uani 1 1 d . . . . .
H15A H 0.6413 0.7393 0.0356 0.034 Uiso 1 1 calc GR . . . .
H15B H 0.5482 0.8105 -0.0924 0.034 Uiso 1 1 calc GR . . . .
H15C H 0.5158 0.6553 -0.0040 0.034 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
La1 N1 2.587(4) . ?
La1 N1 2.904(3) 2_666 ?
La1 N2 2.599(4) . ?
La1 N2 2.879(4) 2_666 ?
La1 N3 2.901(4) 2_566 ?
La1 N3 2.617(4) . ?
La1 C3 3.114(4) 2_666 ?
La1 N4 2.566(3) . ?
La1 N4 2.885(3) 2_566 ?
La1 N5 2.515(4) . ?
La1 N6 2.474(4) . ?
La1 C8 3.115(4) 2_566 ?
N1 La1 2.904(3) 2_666 ?
N1 C1 1.353(5) . ?
N1 N2 1.390(5) . ?
C1 La1 3.134(4) 2_666 ?
C1 C2 1.393(6) . ?
C1 C4 1.506(6) . ?
N2 La1 2.879(3) 2_666 ?
N2 C3 1.355(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
N3 La1 2.901(4) 2_566 ?
N3 N4 1.389(5) . ?
N3 C6 1.346(5) . ?
C3 La1 3.114(4) 2_666 ?
C3 C5 1.491(6) . ?
N4 La1 2.885(3) 2_566 ?
N4 C8 1.346(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 N6 1.378(5) . ?
N5 C11 1.348(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N6 C13 1.348(5) . ?
C6 La1 3.137(4) 2_566 ?
C6 C7 1.403(6) . ?
C6 C9 1.495(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(6) . ?
C8 La1 3.115(4) 2_566 ?
C8 C10 1.508(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.407(6) . ?
C11 C14 1.506(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 C15 1.500(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
N1 La1 N1 76.19(12) . 2_666 ?
N1 La1 N2 31.09(11) . . ?
N1 La1 N2 68.53(10) . 2_666 ?
N1 La1 N3 119.39(11) . . ?
N1 La1 N3 113.84(10) . 2_566 ?
N1 La1 C3 91.00(11) . 2_666 ?
N1 La1 C3 43.20(10) 2_666 2_666 ?
N1 La1 N4 94.47(10) . 2_566 ?
N1 La1 C8 71.73(11) . 2_566 ?
N1 La1 C8 137.94(11) 2_666 2_566 ?
N2 La1 N1 27.81(10) 2_666 2_666 ?
N2 La1 N1 67.98(10) . 2_666 ?
N2 La1 N2 75.83(12) . 2_666 ?
N2 La1 N3 171.05(9) 2_666 2_566 ?
N2 La1 N3 110.82(10) . 2_566 ?
N2 La1 N3 88.33(11) . . ?
N2 La1 C3 25.75(10) 2_666 2_666 ?
N2 La1 C3 101.58(11) . 2_666 ?
N2 La1 N4 159.77(10) 2_666 2_566 ?
N2 La1 N4 83.95(10) . 2_566 ?
N2 La1 C8 70.47(11) . 2_566 ?
N2 La1 C8 140.25(11) 2_666 2_566 ?
N3 La1 N1 159.65(10) 2_566 2_666 ?
N3 La1 N1 82.63(10) . 2_666 ?
N3 La1 N2 109.75(10) . 2_666 ?
N3 La1 N3 77.01(11) . 2_566 ?
N3 La1 C3 147.09(10) 2_566 2_666 ?
N3 La1 C3 110.32(11) . 2_666 ?
N3 La1 N4 68.20(10) . 2_566 ?
N3 La1 C8 89.99(11) . 2_566 ?
N3 La1 C8 42.99(11) 2_566 2_566 ?
C3 La1 C8 158.30(11) 2_666 2_566 ?
N4 La1 N1 150.45(11) . . ?
N4 La1 N1 93.84(10) . 2_666 ?
N4 La1 N1 140.06(10) 2_566 2_666 ?
N4 La1 N2 119.37(11) . . ?
N4 La1 N2 113.98(11) . 2_666 ?
N4 La1 N3 68.60(10) . 2_566 ?
N4 La1 N3 27.78(10) 2_566 2_566 ?
N4 La1 N3 31.06(11) . . ?
N4 La1 C3 174.31(10) 2_566 2_666 ?
N4 La1 C3 100.63(11) . 2_666 ?
N4 La1 N4 75.25(12) . 2_566 ?
N4 La1 C8 25.56(10) 2_566 2_566 ?
N4 La1 C8 100.80(11) . 2_566 ?
N5 La1 N1 110.33(11) . 2_666 ?
N5 La1 N1 120.01(11) . . ?
N5 La1 N2 150.97(11) . . ?
N5 La1 N2 90.60(11) . 2_666 ?
N5 La1 N3 120.59(11) . . ?
N5 La1 N3 80.76(11) . 2_566 ?
N5 La1 C3 67.80(11) . 2_666 ?
N5 La1 N4 107.91(11) . 2_566 ?
N5 La1 N4 89.53(12) . . ?
N5 La1 C8 109.00(12) . 2_566 ?
N6 La1 N1 88.26(12) . . ?
N6 La1 N1 109.15(11) . 2_666 ?
N6 La1 N2 82.01(11) . 2_666 ?
N6 La1 N2 119.35(12) . . ?
N6 La1 N3 152.18(11) . . ?
N6 La1 N3 89.37(11) . 2_566 ?
N6 La1 C3 69.29(11) . 2_666 ?
N6 La1 N4 109.27(11) . 2_566 ?
N6 La1 N4 121.25(12) . . ?
N6 La1 N5 32.04(12) . . ?
N6 La1 C8 96.45(12) . 2_566 ?
La1 N1 La1 103.81(11) . 2_666 ?
C1 N1 La1 86.8(2) . 2_666 ?
C1 N1 La1 169.4(3) . . ?
C1 N1 N2 107.6(3) . . ?
N2 N1 La1 74.9(2) . . ?
N2 N1 La1 75.1(2) . 2_666 ?
N1 C1 La1 67.7(2) . 2_666 ?
N1 C1 C2 109.5(4) . . ?
N1 C1 C4 121.3(4) . . ?
C2 C1 La1 81.2(2) . 2_666 ?
C2 C1 C4 129.0(4) . . ?
C4 C1 La1 120.7(3) . 2_666 ?
La1 N2 La1 104.17(12) . 2_666 ?
N1 N2 La1 74.0(2) . . ?
N1 N2 La1 77.1(2) . 2_666 ?
C3 N2 La1 86.9(2) . 2_666 ?
C3 N2 La1 168.9(3) . . ?
C3 N2 N1 108.2(3) . . ?
C1 C2 H2 127.2 . . ?
C1 C2 C3 105.6(4) . . ?
C3 C2 H2 127.2 . . ?
La1 N3 La1 102.99(11) . 2_566 ?
N4 N3 La1 75.5(2) . 2_566 ?
N4 N3 La1 72.4(2) . . ?
C6 N3 La1 169.4(3) . . ?
C6 N3 La1 87.2(2) . 2_566 ?
C6 N3 N4 108.1(3) . . ?
N2 C3 La1 67.4(2) . 2_666 ?
N2 C3 C2 108.9(4) . . ?
N2 C3 C5 120.3(4) . . ?
C2 C3 La1 81.9(2) . 2_666 ?
C2 C3 C5 130.7(4) . . ?
C5 C3 La1 118.9(3) . 2_666 ?
La1 N4 La1 104.75(12) . 2_566 ?
N3 N4 La1 76.7(2) . 2_566 ?
N3 N4 La1 76.5(2) . . ?
C8 N4 La1 86.8(2) . 2_566 ?
C8 N4 La1 168.4(3) . . ?
C8 N4 N3 108.1(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N6 N5 La1 72.3(2) . . ?
C11 N5 La1 179.7(3) . . ?
C11 N5 N6 107.9(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 N6 La1 75.6(2) . . ?
C13 N6 La1 175.6(3) . . ?
C13 N6 N5 108.7(3) . . ?
N3 C6 La1 67.4(2) . 2_566 ?
N3 C6 C7 109.2(4) . . ?
N3 C6 C9 121.2(4) . . ?
C7 C6 La1 81.6(2) . 2_566 ?
C7 C6 C9 129.5(4) . . ?
C9 C6 La1 120.0(3) . 2_566 ?
C6 C7 H7 127.4 . . ?
C8 C7 C6 105.2(4) . . ?
C8 C7 H7 127.4 . . ?
N4 C8 La1 67.6(2) . 2_566 ?
N4 C8 C7 109.4(4) . . ?
N4 C8 C10 121.0(4) . . ?
C7 C8 La1 82.6(3) . 2_566 ?
C7 C8 C10 129.4(4) . . ?
C10 C8 La1 118.7(3) . 2_566 ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 108.8(4) . . ?
N5 C11 C14 121.1(4) . . ?
C12 C11 C14 130.0(4) . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.5(4) . . ?
C13 C12 H12 127.2 . . ?
N6 C13 C12 109.0(4) . . ?
N6 C13 C15 120.4(4) . . ?
C12 C13 C15 130.6(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
La1 N1 C1 La1 -175.6(16) . . . 2_666 ?
La1 N1 C1 C2 71.2(3) 2_666 . . . ?
La1 N1 C1 C2 -104.3(15) . . . . ?
La1 N1 C1 C4 71.2(17) . . . . ?
La1 N1 C1 C4 -113.3(4) 2_666 . . . ?
La1 N1 N2 La1 109.10(9) 2_666 . . . ?
La1 N1 N2 La1 -109.10(9) . . . 2_666 ?
La1 N1 N2 C3 168.6(3) . . . . ?
La1 N1 N2 C3 -82.3(3) 2_666 . . . ?
La1 C1 C2 C3 66.2(3) 2_666 . . . ?
La1 N2 C3 La1 174.9(15) . . . 2_666 ?
La1 N2 C3 C2 102.6(15) . . . . ?
La1 N2 C3 C2 -72.3(3) 2_666 . . . ?
La1 N2 C3 C5 -73.8(16) . . . . ?
La1 N2 C3 C5 111.2(4) 2_666 . . . ?
La1 N3 N4 La1 109.00(9) . . . 2_566 ?
La1 N3 N4 La1 -109.00(9) 2_566 . . . ?
La1 N3 N4 C8 -168.9(3) . . . . ?
La1 N3 N4 C8 82.1(3) 2_566 . . . ?
La1 N3 C6 La1 164.6(16) . . . 2_566 ?
La1 N3 C6 C7 -71.8(3) 2_566 . . . ?
La1 N3 C6 C7 92.8(16) . . . . ?
La1 N3 C6 C9 112.4(4) 2_566 . . . ?
La1 N3 C6 C9 -83.0(16) . . . . ?
La1 N4 C8 La1 173.5(15) . . . 2_566 ?
La1 N4 C8 C7 -113.5(14) . . . . ?
La1 N4 C8 C7 73.0(3) 2_566 . . . ?
La1 N4 C8 C10 62.5(16) . . . . ?
La1 N4 C8 C10 -111.0(4) 2_566 . . . ?
La1 N5 N6 C13 179.5(3) . . . . ?
La1 C6 C7 C8 -65.5(3) 2_566 . . . ?
N1 C1 C2 C3 3.8(5) . . . . ?
N1 N2 C3 La1 75.3(3) . . . 2_666 ?
N1 N2 C3 C2 3.0(5) . . . . ?
N1 N2 C3 C5 -173.5(4) . . . . ?
C1 N1 N2 La1 -169.2(3) . . . . ?
C1 N1 N2 La1 81.7(3) . . . 2_666 ?
C1 N1 N2 C3 -0.6(4) . . . . ?
C1 C2 C3 La1 -66.8(3) . . . 2_666 ?
C1 C2 C3 N2 -4.1(5) . . . . ?
C1 C2 C3 C5 171.8(4) . . . . ?
N2 N1 C1 La1 -73.3(2) . . . 2_666 ?
N2 N1 C1 C2 -2.0(5) . . . . ?
N2 N1 C1 C4 173.4(4) . . . . ?
N3 N4 C8 La1 -74.9(3) . . . 2_566 ?
N3 N4 C8 C7 -2.0(5) . . . . ?
N3 N4 C8 C10 174.0(4) . . . . ?
N3 C6 C7 C8 -3.0(5) . . . . ?
N4 N3 C6 La1 73.7(3) . . . 2_566 ?
N4 N3 C6 C7 1.9(5) . . . . ?
N4 N3 C6 C9 -173.9(4) . . . . ?
C4 C1 C2 C3 -171.2(4) . . . . ?
N5 N6 C13 C12 1.0(5) . . . . ?
N5 N6 C13 C15 -179.4(4) . . . . ?
N5 C11 C12 C13 0.6(5) . . . . ?
N6 N5 C11 C12 0.0(5) . . . . ?
N6 N5 C11 C14 178.6(4) . . . . ?
C6 N3 N4 La1 168.9(3) . . . . ?
C6 N3 N4 La1 -82.1(3) . . . 2_566 ?
C6 N3 N4 C8 0.0(4) . . . . ?
C6 C7 C8 La1 66.1(3) . . . 2_566 ?
C6 C7 C8 N4 3.0(5) . . . . ?
C6 C7 C8 C10 -172.5(4) . . . . ?
C9 C6 C7 C8 172.3(4) . . . . ?
C11 N5 N6 La1 179.9(3) . . . . ?
C11 N5 N6 C13 -0.6(5) . . . . ?
C11 C12 C13 N6 -1.0(5) . . . . ?
C11 C12 C13 C15 179.4(4) . . . . ?
C14 C11 C12 C13 -177.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2Hex
_database_code_depnum_ccdc_archive 'CCDC 1813158'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_audit_creation_date             2017-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H84 Ce4 N24, 0.75(C6 H14)'
_chemical_formula_sum            'C64.50 H94.50 Ce4 N24'
_chemical_formula_weight         1766.62
_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 0.0033 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'

_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                   16.5130(3)
_cell_length_b                   20.6361(4)
_cell_length_c                   22.3828(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2323(9)
_cell_angle_gamma                90
_cell_volume                     7595.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.405
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0683 before and 0.0497 after correction. The Ratio of minimum to maximum transmission is 0.3682. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3526
_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.499
_exptl_crystal_size_min          0.219
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.767
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66657
_diffrn_reflns_point_group_measured_fraction_full 0.767
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.974
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.767
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10713
_reflns_number_total             13384
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.709
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.004
_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)+(0.0583P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1001
_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. Uiso/Uaniso restraints and constraints
Uanis(N23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C3S(0.75) H3SA(0.75) H3SB(0.75) C4S(0.75) H4SA(0.75) H4SB(0.75)
 C2S(0.75) H2SA(0.75) H2SB(0.75) C6S(0.75) H6SA(0.75) H6SB(0.75) H6SC(0.75)
 C1S(0.75) H1SA(0.75) H1SB(0.75) H1SC(0.75) C5S(0.75) H5SA(0.75) H5SB(0.75)
4.a Ternary CH refined with riding coordinates:
 C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C2S(H2SA,H2SB), C5S(H5SA,H5SB)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C58(H58), C3(H3), C48(H48), C43(H43), C38(H38), C53(H53), C33(H33),
 C13(H13), C23(H23), C18(H18)
4.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C10(H10A,H10B,
 H10C), C35(H35A,H35B,H35C), C25(H25A,H25B,H25C), C55(H55A,H55B,H55C), C40(H40A,
 H40B,H40C), C20(H20A,H20B,H20C), C50(H50A,H50B,H50C), C45(H45A,H45B,H45C),
 C41(H41A,H41B,H41C), C21(H21A,H21B,H21C), C51(H51A,H51B,H51C), C46(H46A,H46B,
 H46C), C56(H56A,H56B,H56C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C1(H1A,
 H1B,H1C), C26(H26A,H26B,H26C), C16(H16A,H16B,H16C), C5(H5A,H5B,H5C), C30(H30A,
 H30B,H30C), C6(H6A,H6B,H6C), C6S(H6SA,H6SB,H6SC), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_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
Ce2 Ce 0.26520(2) 0.37786(2) 0.56164(2) 0.01303(8) Uani 1 1 d . . . . .
Ce4 Ce 0.16166(2) 0.23620(2) 0.66013(2) 0.01411(8) Uani 1 1 d . . . . .
Ce3 Ce 0.30742(2) 0.16188(2) 0.53506(2) 0.01366(8) Uani 1 1 d . . . . .
Ce1 Ce 0.16245(2) 0.26774(2) 0.40919(2) 0.01486(8) Uani 1 1 d . . . . .
N1 N 0.1493(3) 0.26016(19) 0.30320(19) 0.0227(10) Uani 1 1 d . . . . .
N23 N 0.0482(3) 0.20879(19) 0.71565(18) 0.0217(10) Uani 1 1 d . U . . .
N24 N 0.1164(2) 0.21590(19) 0.75695(18) 0.0201(9) Uani 1 1 d . . . . .
C60 C 0.1522(4) 0.2064(3) 0.8668(2) 0.0408(16) Uani 1 1 d . . . . .
H60A H 0.1786 0.1640 0.8724 0.061 Uiso 1 1 calc GR . . . .
H60B H 0.1236 0.2168 0.9021 0.061 Uiso 1 1 calc GR . . . .
H60C H 0.1934 0.2396 0.8616 0.061 Uiso 1 1 calc GR . . . .
N19 N 0.4402(3) 0.13519(19) 0.50582(19) 0.0215(10) Uani 1 1 d . . . . .
C9 C -0.0634(3) 0.2398(2) 0.4086(2) 0.0241(12) Uani 1 1 d . . . . .
N2 N 0.1899(3) 0.31850(19) 0.31011(19) 0.0230(10) Uani 1 1 d . . . . .
N3 N 0.0518(2) 0.18859(18) 0.39753(18) 0.0184(9) Uani 1 1 d . . . . .
C31 C 0.3538(4) 0.5810(3) 0.4989(3) 0.0404(16) Uani 1 1 d . . . . .
H31A H 0.3943 0.5814 0.4695 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.3487 0.6247 0.5154 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.3012 0.5672 0.4793 0.061 Uiso 1 1 calc GR . . . .
C8 C -0.0825(3) 0.1751(2) 0.3940(2) 0.0254(12) Uani 1 1 d . . . . .
H8 H -0.1350 0.1560 0.3897 0.031 Uiso 1 1 calc R . . . .
N4 N 0.0167(2) 0.24716(19) 0.41099(18) 0.0206(10) Uani 1 1 d . . . . .
N20 N 0.4373(2) 0.10559(19) 0.56128(18) 0.0209(10) Uani 1 1 d . . . . .
C3S C 0.7514(5) 0.3184(4) 0.6210(4) 0.040(2) Uani 0.75 1 d . . P . .
H3SA H 0.7415 0.2929 0.6571 0.048 Uiso 0.75 1 calc R . P . .
H3SB H 0.6983 0.3368 0.6050 0.048 Uiso 0.75 1 calc R . P . .
N15 N 0.1832(2) 0.40595(18) 0.64931(17) 0.0174(9) Uani 1 1 d . . . . .
C36 C 0.2186(3) 0.5235(2) 0.6675(2) 0.0238(12) Uani 1 1 d . . . . .
H36A H 0.2474 0.5368 0.7057 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.1820 0.5584 0.6522 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.2581 0.5146 0.6384 0.036 Uiso 1 1 calc GR . . . .
C10 C -0.1178(3) 0.2945(3) 0.4206(3) 0.0384(15) Uani 1 1 d . . . . .
H10A H -0.1609 0.2983 0.3877 0.058 Uiso 1 1 calc GR . . . .
H10B H -0.0863 0.3348 0.4239 0.058 Uiso 1 1 calc GR . . . .
H10C H -0.1422 0.2867 0.4583 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.1175(3) 0.2544(3) 0.2463(2) 0.0295(13) Uani 1 1 d . . . . .
C58 C 0.0105(3) 0.1905(2) 0.8069(2) 0.0295(13) Uani 1 1 d . . . . .
H58 H -0.0219 0.1804 0.8385 0.035 Uiso 1 1 calc R . . . .
N17 N 0.3052(2) 0.29227(18) 0.64886(17) 0.0153(9) Uani 1 1 d . . . . .
C3 C 0.1379(4) 0.3091(3) 0.2148(3) 0.0373(15) Uani 1 1 d . . . . .
H3 H 0.1244 0.3179 0.1734 0.045 Uiso 1 1 calc R . . . .
N22 N 0.1852(2) 0.11348(18) 0.65041(18) 0.0168(9) Uani 1 1 d . . . . .
N13 N 0.3392(2) 0.47935(18) 0.55663(17) 0.0180(9) Uani 1 1 d . . . . .
C47 C 0.5115(3) 0.1203(3) 0.4851(3) 0.0314(14) Uani 1 1 d . . . . .
N16 N 0.1339(2) 0.35946(18) 0.67449(18) 0.0180(9) Uani 1 1 d . . . . .
N14 N 0.3789(2) 0.44586(18) 0.60393(17) 0.0176(9) Uani 1 1 d . . . . .
N11 N 0.1469(2) 0.28504(18) 0.54421(17) 0.0137(8) Uani 1 1 d . . . . .
C7 C -0.0087(3) 0.1449(2) 0.3871(2) 0.0212(11) Uani 1 1 d . . . . .
C35 C 0.5037(3) 0.4576(3) 0.6747(2) 0.0279(13) Uani 1 1 d . . . . .
H35A H 0.4765 0.4274 0.7001 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.5247 0.4946 0.6988 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.5489 0.4355 0.6577 0.042 Uiso 1 1 calc GR . . . .
C57 C -0.0147(3) 0.1937(3) 0.7469(2) 0.0263(12) Uani 1 1 d . . . . .
C48 C 0.5556(3) 0.0812(3) 0.5270(3) 0.0352(14) Uani 1 1 d . . . . .
H48 H 0.6083 0.0638 0.5241 0.042 Uiso 1 1 calc R . . . .
C25 C 0.4752(3) 0.2867(3) 0.5710(2) 0.0237(12) Uani 1 1 d . . . . .
H25A H 0.5073 0.3233 0.5881 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.5112 0.2557 0.5535 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.4478 0.2653 0.6027 0.036 Uiso 1 1 calc GR . . . .
C55 C 0.1031(3) 0.0599(2) 0.7263(2) 0.0277(13) Uani 1 1 d . . . . .
H55A H 0.1204 0.0927 0.7564 0.042 Uiso 1 1 calc GR . . . .
H55B H 0.1030 0.0172 0.7454 0.042 Uiso 1 1 calc GR . . . .
H55C H 0.0482 0.0701 0.7083 0.042 Uiso 1 1 calc GR . . . .
N18 N 0.3188(2) 0.22542(17) 0.63940(18) 0.0153(9) Uani 1 1 d . . . . .
C40 C 0.0286(4) 0.3588(3) 0.7495(3) 0.0346(14) Uani 1 1 d . . . . .
H40A H -0.0063 0.3306 0.7230 0.052 Uiso 1 1 calc GR . . . .
H40B H -0.0047 0.3922 0.7665 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.0563 0.3330 0.7820 0.052 Uiso 1 1 calc GR . . . .
C59 C 0.0922(3) 0.2046(2) 0.8120(2) 0.0262(12) Uani 1 1 d . . . . .
C49 C 0.5079(3) 0.0729(2) 0.5730(3) 0.0291(13) Uani 1 1 d . . . . .
N9 N 0.2997(2) 0.31413(18) 0.46186(17) 0.0148(9) Uani 1 1 d . . . . .
N8 N 0.2345(2) 0.10818(19) 0.44359(18) 0.0209(10) Uani 1 1 d . . . . .
C32 C 0.3805(3) 0.5343(2) 0.5493(2) 0.0226(12) Uani 1 1 d . . . . .
N10 N 0.3414(2) 0.28034(18) 0.50934(17) 0.0147(9) Uani 1 1 d . . . . .
N7 N 0.2665(2) 0.16572(18) 0.42202(17) 0.0167(9) Uani 1 1 d . . . . .
C43 C 0.3449(3) 0.2470(2) 0.7376(2) 0.0220(12) Uani 1 1 d . . . . .
H43 H 0.3584 0.2415 0.7794 0.026 Uiso 1 1 calc R . . . .
N12 N 0.1593(2) 0.21796(17) 0.53731(17) 0.0148(9) Uani 1 1 d . . . . .
C28 C 0.0291(3) 0.2333(2) 0.5552(2) 0.0174(11) Uani 1 1 d . . . . .
H28 H -0.0302 0.2253 0.5577 0.021 Uiso 1 1 calc R . . . .
C12 C 0.0740(3) 0.4214(2) 0.3989(2) 0.0184(11) Uani 1 1 d . . . . .
C20 C 0.2135(4) -0.0051(2) 0.4116(3) 0.0373(15) Uani 1 1 d . . . . .
H20A H 0.2598 -0.0349 0.4136 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.1739 -0.0175 0.3783 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.1877 -0.0071 0.4493 0.056 Uiso 1 1 calc GR . . . .
C38 C 0.1129(3) 0.4555(2) 0.7166(2) 0.0243(12) Uani 1 1 d . . . . .
H38 H 0.0923 0.4880 0.7412 0.029 Uiso 1 1 calc R . . . .
C44 C 0.3438(3) 0.1992(2) 0.6944(2) 0.0181(11) Uani 1 1 d . . . . .
C50 C 0.5253(4) 0.0350(3) 0.6300(3) 0.0467(17) Uani 1 1 d . . . . .
H50A H 0.5424 0.0647 0.6630 0.070 Uiso 1 1 calc GR . . . .
H50B H 0.5687 0.0036 0.6251 0.070 Uiso 1 1 calc GR . . . .
H50C H 0.4760 0.0119 0.6393 0.070 Uiso 1 1 calc GR . . . .
C4S C 0.7768(5) 0.2751(4) 0.5778(4) 0.045(2) Uani 0.75 1 d . . P . .
H4SA H 0.8318 0.2602 0.5930 0.053 Uiso 0.75 1 calc R . P . .
H4SB H 0.7835 0.3011 0.5414 0.053 Uiso 0.75 1 calc R . P . .
C45 C 0.3711(3) 0.1306(2) 0.7034(2) 0.0229(12) Uani 1 1 d . . . . .
H45A H 0.3263 0.1046 0.7164 0.034 Uiso 1 1 calc GR . . . .
H45B H 0.4173 0.1290 0.7342 0.034 Uiso 1 1 calc GR . . . .
H45C H 0.3876 0.1133 0.6656 0.034 Uiso 1 1 calc GR . . . .
C54 C 0.1606(3) 0.0593(2) 0.6786(2) 0.0193(11) Uani 1 1 d . . . . .
C41 C 0.3217(3) 0.3700(2) 0.7367(2) 0.0219(12) Uani 1 1 d . . . . .
H41A H 0.3319 0.4030 0.7068 0.033 Uiso 1 1 calc GR . . . .
H41B H 0.3642 0.3723 0.7702 0.033 Uiso 1 1 calc GR . . . .
H41C H 0.2685 0.3777 0.7515 0.033 Uiso 1 1 calc GR . . . .
C21 C 0.3230(3) 0.4128(2) 0.3996(2) 0.0234(12) Uani 1 1 d . . . . .
H21A H 0.2636 0.4161 0.3944 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.3431 0.3976 0.3623 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.3463 0.4555 0.4100 0.035 Uiso 1 1 calc GR . . . .
C51 C 0.2921(3) -0.0086(2) 0.5715(2) 0.0281(13) Uani 1 1 d . . . . .
H51A H 0.2936 0.0138 0.5330 0.042 Uiso 1 1 calc GR . . . .
H51B H 0.2691 -0.0521 0.5646 0.042 Uiso 1 1 calc GR . . . .
H51C H 0.3474 -0.0122 0.5912 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.5304(4) 0.1448(4) 0.4253(3) 0.060(2) Uani 1 1 d . . . . .
H46A H 0.5068 0.1155 0.3939 0.090 Uiso 1 1 calc GR . . . .
H46B H 0.5895 0.1466 0.4239 0.090 Uiso 1 1 calc GR . . . .
H46C H 0.5074 0.1882 0.4187 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.0672(3) 0.2936(2) 0.5537(2) 0.0155(10) Uani 1 1 d . . . . .
N5 N 0.1285(2) 0.38438(17) 0.43250(18) 0.0160(9) Uani 1 1 d . . . . .
C56 C -0.0963(4) 0.1819(3) 0.7147(3) 0.0517(18) Uani 1 1 d . . . . .
H56A H -0.1071 0.2146 0.6832 0.078 Uiso 1 1 calc GR . . . .
H56B H -0.1379 0.1847 0.7431 0.078 Uiso 1 1 calc GR . . . .
H56C H -0.0975 0.1386 0.6966 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.0276(3) 0.3973(2) 0.3427(2) 0.0269(13) Uani 1 1 d . . . . .
H11A H 0.0548 0.4116 0.3078 0.040 Uiso 1 1 calc GR . . . .
H11B H -0.0278 0.4148 0.3400 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.0254 0.3499 0.3434 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.1413(3) 0.5331(2) 0.5208(2) 0.0221(12) Uani 1 1 d . . . . .
H15A H 0.1001 0.5314 0.5497 0.033 Uiso 1 1 calc GR . . . .
H15B H 0.1395 0.5756 0.5012 0.033 Uiso 1 1 calc GR . . . .
H15C H 0.1953 0.5262 0.5418 0.033 Uiso 1 1 calc GR . . . .
N21 N 0.2351(2) 0.09358(18) 0.60823(17) 0.0175(9) Uani 1 1 d . . . . .
C29 C 0.0864(3) 0.1879(2) 0.5420(2) 0.0150(10) Uani 1 1 d . . . . .
C1 C 0.0693(4) 0.1950(3) 0.2276(3) 0.0492(18) Uani 1 1 d . . . . .
H1A H 0.0745 0.1631 0.2602 0.074 Uiso 1 1 calc GR . . . .
H1B H 0.0900 0.1763 0.1917 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.0119 0.2067 0.2187 0.074 Uiso 1 1 calc GR . . . .
C42 C 0.3226(3) 0.3043(2) 0.7085(2) 0.0162(11) Uani 1 1 d . . . . .
C24 C 0.4131(3) 0.3108(2) 0.5234(2) 0.0160(10) Uani 1 1 d . . . . .
C53 C 0.1954(3) 0.0056(2) 0.6543(2) 0.0231(12) Uani 1 1 d . . . . .
H53 H 0.1890 -0.0383 0.6657 0.028 Uiso 1 1 calc R . . . .
C39 C 0.0908(3) 0.3906(2) 0.7141(2) 0.0217(12) Uani 1 1 d . . . . .
C33 C 0.4462(3) 0.5380(2) 0.5922(2) 0.0258(12) Uani 1 1 d . . . . .
H33 H 0.4845 0.5722 0.5981 0.031 Uiso 1 1 calc R . . . .
N6 N 0.1605(2) 0.42243(18) 0.48039(17) 0.0158(9) Uani 1 1 d . . . . .
C13 C 0.0700(3) 0.4826(2) 0.4237(2) 0.0216(12) Uani 1 1 d . . . . .
H13 H 0.0370 0.5179 0.4090 0.026 Uiso 1 1 calc R . . . .
C34 C 0.4441(3) 0.4812(2) 0.6248(2) 0.0217(11) Uani 1 1 d . . . . .
C26 C 0.0265(3) 0.3584(2) 0.5543(2) 0.0195(11) Uani 1 1 d . . . . .
H26A H -0.0212 0.3555 0.5771 0.029 Uiso 1 1 calc GR . . . .
H26B H 0.0095 0.3717 0.5130 0.029 Uiso 1 1 calc GR . . . .
H26C H 0.0647 0.3903 0.5731 0.029 Uiso 1 1 calc GR . . . .
C37 C 0.1702(3) 0.4637(2) 0.6767(2) 0.0185(11) Uani 1 1 d . . . . .
C16 C 0.3364(3) 0.2015(3) 0.3340(2) 0.0327(14) Uani 1 1 d . . . . .
H16A H 0.3009 0.2144 0.2985 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.3871 0.1835 0.3214 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.3487 0.2393 0.3596 0.049 Uiso 1 1 calc GR . . . .
C4 C 0.1820(3) 0.3481(3) 0.2562(2) 0.0280(13) Uani 1 1 d . . . . .
C52 C 0.2411(3) 0.0285(2) 0.6104(2) 0.0192(11) Uani 1 1 d . . . . .
C5 C 0.2171(4) 0.4143(3) 0.2477(3) 0.0435(16) Uani 1 1 d . . . . .
H5A H 0.1825 0.4470 0.2642 0.065 Uiso 1 1 calc GR . . . .
H5B H 0.2199 0.4224 0.2048 0.065 Uiso 1 1 calc GR . . . .
H5C H 0.2719 0.4165 0.2684 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.1243(3) 0.4814(2) 0.4747(2) 0.0184(11) Uani 1 1 d . . . . .
C30 C 0.0716(3) 0.1169(2) 0.5306(2) 0.0209(12) Uani 1 1 d . . . . .
H30A H 0.1156 0.0991 0.5090 0.031 Uiso 1 1 calc GR . . . .
H30B H 0.0196 0.1110 0.5064 0.031 Uiso 1 1 calc GR . . . .
H30C H 0.0700 0.0942 0.5690 0.031 Uiso 1 1 calc GR . . . .
C23 C 0.4179(3) 0.3649(2) 0.4880(2) 0.0220(12) Uani 1 1 d . . . . .
H23 H 0.4609 0.3957 0.4897 0.026 Uiso 1 1 calc R . . . .
C6 C 0.0104(3) 0.0767(2) 0.3710(3) 0.0319(14) Uani 1 1 d . . . . .
H6A H 0.0693 0.0718 0.3703 0.048 Uiso 1 1 calc GR . . . .
H6B H -0.0166 0.0664 0.3313 0.048 Uiso 1 1 calc GR . . . .
H6C H -0.0090 0.0471 0.4008 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.3476(3) 0.3655(2) 0.4494(2) 0.0164(11) Uani 1 1 d . . . . .
C18 C 0.2791(3) 0.0875(3) 0.3545(2) 0.0322(14) Uani 1 1 d . . . . .
H18 H 0.2915 0.0654 0.3192 0.039 Uiso 1 1 calc R . . . .
C19 C 0.2422(3) 0.0622(2) 0.4020(2) 0.0264(13) Uani 1 1 d . . . . .
C17 C 0.2942(3) 0.1510(2) 0.3684(2) 0.0230(12) Uani 1 1 d . . . . .
C2S C 0.8054(6) 0.3735(5) 0.6407(5) 0.056(3) Uani 0.75 1 d . . P . .
H2SA H 0.8565 0.3555 0.6606 0.067 Uiso 0.75 1 calc R . P . .
H2SB H 0.8195 0.3970 0.6045 0.067 Uiso 0.75 1 calc R . P . .
C6S C 0.7559(6) 0.1745(4) 0.5124(4) 0.057(3) Uani 0.75 1 d . . P . .
H6SA H 0.7379 0.1919 0.4727 0.085 Uiso 0.75 1 calc GR . P . .
H6SB H 0.7308 0.1321 0.5174 0.085 Uiso 0.75 1 calc GR . P . .
H6SC H 0.8152 0.1699 0.5162 0.085 Uiso 0.75 1 calc GR . P . .
C1S C 0.7743(8) 0.4185(4) 0.6798(4) 0.073(3) Uani 0.75 1 d . . P . .
H1SA H 0.7264 0.4399 0.6595 0.110 Uiso 0.75 1 calc GR . P . .
H1SB H 0.8160 0.4511 0.6916 0.110 Uiso 0.75 1 calc GR . P . .
H1SC H 0.7589 0.3961 0.7157 0.110 Uiso 0.75 1 calc GR . P . .
C5S C 0.7322(7) 0.2182(5) 0.5579(5) 0.068(3) Uani 0.75 1 d . . P . .
H5SA H 0.6765 0.2330 0.5443 0.081 Uiso 0.75 1 calc R . P . .
H5SB H 0.7273 0.1915 0.5942 0.081 Uiso 0.75 1 calc R . P . .


_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
Ce2 Ce4 4.1251(4) . ?
Ce2 N15 2.550(4) . ?
Ce2 N17 2.671(4) . ?
Ce2 N13 2.433(4) . ?
Ce2 N14 2.463(4) . ?
Ce2 N11 2.739(4) . ?
Ce2 N9 2.697(4) . ?
Ce2 N10 2.697(4) . ?
Ce2 C24 2.999(5) . ?
Ce2 N6 2.563(4) . ?
Ce2 C22 2.976(5) . ?
Ce4 N23 2.408(4) . ?
Ce4 N24 2.393(4) . ?
Ce4 N17 2.671(4) . ?
Ce4 N22 2.574(4) . ?
Ce4 N16 2.610(4) . ?
Ce4 N11 2.774(4) . ?
Ce4 N18 2.687(4) . ?
Ce4 N12 2.772(4) . ?
Ce4 C28 3.063(5) . ?
Ce4 C27 2.972(4) . ?
Ce4 C29 2.988(4) . ?
Ce3 Ce1 4.1485(4) . ?
Ce3 N19 2.408(4) . ?
Ce3 N20 2.463(4) . ?
Ce3 N18 2.670(4) . ?
Ce3 N8 2.534(4) . ?
Ce3 N10 2.585(4) . ?
Ce3 N7 2.560(4) . ?
Ce3 N12 2.710(4) . ?
Ce3 N21 2.540(4) . ?
Ce1 N1 2.368(4) . ?
Ce1 N2 2.531(4) . ?
Ce1 N3 2.446(4) . ?
Ce1 N4 2.448(4) . ?
Ce1 N9 2.638(4) . ?
Ce1 N7 2.716(4) . ?
Ce1 N5 2.536(4) . ?
N1 N2 1.380(5) . ?
N1 C2 1.338(7) . ?
N23 N24 1.397(5) . ?
N23 C57 1.340(6) . ?
N24 C59 1.349(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.506(7) . ?
N19 N20 1.388(6) . ?
N19 C47 1.339(7) . ?
C9 C8 1.403(7) . ?
C9 N4 1.328(6) . ?
C9 C10 1.484(7) . ?
N2 C4 1.348(6) . ?
N3 N4 1.386(5) . ?
N3 C7 1.351(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.517(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(7) . ?
N20 C49 1.352(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.409(11) . ?
C3S C2S 1.486(12) . ?
N15 N16 1.410(5) . ?
N15 C37 1.366(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.496(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 C3 1.389(8) . ?
C2 C1 1.502(8) . ?
C58 H58 0.9500 . ?
C58 C57 1.371(7) . ?
C58 C59 1.375(7) . ?
N17 N18 1.417(5) . ?
N17 C42 1.362(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(8) . ?
N22 C54 1.364(6) . ?
N22 N21 1.371(6) . ?
N13 N14 1.379(5) . ?
N13 C32 1.341(6) . ?
C47 C48 1.392(7) . ?
C47 C46 1.490(8) . ?
N16 C39 1.348(6) . ?
N14 C34 1.347(6) . ?
N11 N12 1.410(5) . ?
N11 C27 1.363(6) . ?
C7 C6 1.495(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.501(6) . ?
C57 C56 1.489(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.363(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.495(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C54 1.492(7) . ?
N18 C44 1.373(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.504(7) . ?
C49 C50 1.502(7) . ?
N9 N10 1.399(5) . ?
N9 C22 1.367(6) . ?
N8 N7 1.404(5) . ?
N8 C19 1.344(6) . ?
C32 C33 1.384(7) . ?
N10 C24 1.352(6) . ?
N7 C17 1.357(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C43 C42 1.384(6) . ?
N12 C29 1.368(6) . ?
C28 H28 1.0000 . ?
C28 C27 1.397(6) . ?
C28 C29 1.382(6) . ?
C12 N5 1.354(6) . ?
C12 C11 1.497(6) . ?
C12 C13 1.384(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.490(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(7) . ?
C38 C37 1.369(7) . ?
C44 C45 1.493(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.434(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C54 C53 1.381(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.495(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.508(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.479(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C27 C26 1.496(6) . ?
N5 N6 1.394(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C14 1.494(6) . ?
N21 C52 1.347(6) . ?
C29 C30 1.504(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C24 C23 1.377(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.376(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(7) . ?
N6 C14 1.357(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.503(7) . ?
C4 C5 1.502(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.382(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.376(8) . ?
C18 C17 1.364(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.407(13) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.441(12) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

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
N15 Ce2 Ce4 58.32(8) . . ?
N15 Ce2 N17 72.62(12) . . ?
N15 Ce2 N11 81.18(12) . . ?
N15 Ce2 N9 156.22(12) . . ?
N15 Ce2 N10 143.62(12) . . ?
N15 Ce2 C24 145.86(12) . . ?
N15 Ce2 N6 95.35(12) . . ?
N15 Ce2 C22 170.05(12) . . ?
N17 Ce2 Ce4 39.44(8) . . ?
N17 Ce2 N11 76.55(11) . . ?
N17 Ce2 N9 103.05(11) . . ?
N17 Ce2 N10 74.31(11) . . ?
N17 Ce2 C24 75.49(12) . . ?
N17 Ce2 C22 117.31(12) . . ?
N13 Ce2 Ce4 150.37(9) . . ?
N13 Ce2 N15 98.28(13) . . ?
N13 Ce2 N17 120.74(12) . . ?
N13 Ce2 N14 32.71(12) . . ?
N13 Ce2 N11 161.91(12) . . ?
N13 Ce2 N9 103.68(12) . . ?
N13 Ce2 N10 111.47(12) . . ?
N13 Ce2 C24 87.62(13) . . ?
N13 Ce2 N6 88.15(12) . . ?
N13 Ce2 C22 76.36(13) . . ?
N14 Ce2 Ce4 122.48(9) . . ?
N14 Ce2 N15 90.83(13) . . ?
N14 Ce2 N17 88.09(12) . . ?
N14 Ce2 N11 164.21(12) . . ?
N14 Ce2 N9 112.62(12) . . ?
N14 Ce2 N10 102.85(12) . . ?
N14 Ce2 C24 76.13(13) . . ?
N14 Ce2 N6 120.63(12) . . ?
N14 Ce2 C22 88.95(13) . . ?
N11 Ce2 Ce4 41.87(8) . . ?
N11 Ce2 C24 103.04(12) . . ?
N11 Ce2 C22 101.26(12) . . ?
N9 Ce2 Ce4 103.07(8) . . ?
N9 Ce2 N11 75.11(11) . . ?
N9 Ce2 C24 45.54(12) . . ?
N9 Ce2 C22 27.33(12) . . ?
N10 Ce2 Ce4 86.32(8) . . ?
N10 Ce2 N11 76.78(11) . . ?
N10 Ce2 N9 30.05(11) . . ?
N10 Ce2 C24 26.79(12) . . ?
N10 Ce2 C22 45.74(12) . . ?
C24 Ce2 Ce4 102.32(9) . . ?
N6 Ce2 Ce4 110.35(9) . . ?
N6 Ce2 N17 149.54(12) . . ?
N6 Ce2 N11 73.95(11) . . ?
N6 Ce2 N9 76.55(12) . . ?
N6 Ce2 N10 105.73(12) . . ?
N6 Ce2 C24 118.52(13) . . ?
N6 Ce2 C22 76.26(13) . . ?
C22 Ce2 Ce4 129.38(9) . . ?
C22 Ce2 C24 43.32(13) . . ?
N23 Ce4 Ce2 145.30(10) . . ?
N23 Ce4 N17 152.83(13) . . ?
N23 Ce4 N22 86.74(13) . . ?
N23 Ce4 N16 90.66(13) . . ?
N23 Ce4 N11 124.19(12) . . ?
N23 Ce4 N18 151.50(12) . . ?
N23 Ce4 N12 122.61(12) . . ?
N23 Ce4 C28 81.71(13) . . ?
N23 Ce4 C27 97.54(13) . . ?
N23 Ce4 C29 95.60(13) . . ?
N24 Ce4 Ce2 141.90(9) . . ?
N24 Ce4 N23 33.84(13) . . ?
N24 Ce4 N17 120.99(13) . . ?
N24 Ce4 N22 88.08(13) . . ?
N24 Ce4 N16 89.20(13) . . ?
N24 Ce4 N11 154.51(12) . . ?
N24 Ce4 N18 121.91(13) . . ?
N24 Ce4 N12 153.80(12) . . ?
N24 Ce4 C28 115.51(14) . . ?
N24 Ce4 C27 127.67(13) . . ?
N24 Ce4 C29 127.12(13) . . ?
N17 Ce4 Ce2 39.44(8) . . ?
N17 Ce4 N11 75.96(11) . . ?
N17 Ce4 N18 30.66(10) . . ?
N17 Ce4 N12 84.11(11) . . ?
N17 Ce4 C28 120.98(12) . . ?
N17 Ce4 C27 99.04(12) . . ?
N17 Ce4 C29 111.24(12) . . ?
N22 Ce4 Ce2 125.37(9) . . ?
N22 Ce4 N17 106.02(12) . . ?
N22 Ce4 N16 177.21(13) . . ?
N22 Ce4 N11 106.23(12) . . ?
N22 Ce4 N18 75.42(12) . . ?
N22 Ce4 N12 76.77(11) . . ?
N22 Ce4 C28 91.07(12) . . ?
N22 Ce4 C27 113.36(12) . . ?
N22 Ce4 C29 69.57(12) . . ?
N16 Ce4 Ce2 57.40(9) . . ?
N16 Ce4 N17 75.94(12) . . ?
N16 Ce4 N11 76.08(12) . . ?
N16 Ce4 N18 106.59(12) . . ?
N16 Ce4 N12 105.53(11) . . ?
N16 Ce4 C28 89.55(12) . . ?
N16 Ce4 C27 67.97(12) . . ?
N16 Ce4 C29 111.73(12) . . ?
N11 Ce4 Ce2 41.23(8) . . ?
N11 Ce4 C28 45.06(12) . . ?
N11 Ce4 C27 27.16(12) . . ?
N11 Ce4 C29 45.54(12) . . ?
N18 Ce4 Ce2 60.82(8) . . ?
N18 Ce4 N11 82.67(11) . . ?
N18 Ce4 N12 75.15(11) . . ?
N18 Ce4 C28 120.00(13) . . ?
N18 Ce4 C27 109.82(12) . . ?
N18 Ce4 C29 98.63(12) . . ?
N12 Ce4 Ce2 62.30(8) . . ?
N12 Ce4 N11 29.46(10) . . ?
N12 Ce4 C28 44.93(12) . . ?
N12 Ce4 C27 45.59(12) . . ?
N12 Ce4 C29 27.14(12) . . ?
C28 Ce4 Ce2 84.61(9) . . ?
C27 Ce4 Ce2 60.13(9) . . ?
C27 Ce4 C28 26.71(12) . . ?
C27 Ce4 C29 43.79(12) . . ?
C29 Ce4 Ce2 85.58(9) . . ?
C29 Ce4 C28 26.36(12) . . ?
Ce1 Ce3 Ce4 85.941(7) . . ?
N19 Ce3 Ce4 150.05(10) . . ?
N19 Ce3 Ce1 114.78(10) . . ?
N19 Ce3 N20 33.09(13) . . ?
N19 Ce3 N18 110.90(13) . . ?
N19 Ce3 N8 93.32(13) . . ?
N19 Ce3 N10 86.23(13) . . ?
N19 Ce3 N7 84.44(13) . . ?
N19 Ce3 N12 161.46(12) . . ?
N19 Ce3 N21 122.80(13) . . ?
N20 Ce3 Ce4 124.05(10) . . ?
N20 Ce3 Ce1 147.81(10) . . ?
N20 Ce3 N18 91.88(12) . . ?
N20 Ce3 N8 109.02(13) . . ?
N20 Ce3 N10 107.27(13) . . ?
N20 Ce3 N7 113.31(13) . . ?
N20 Ce3 N12 164.75(13) . . ?
N20 Ce3 N21 92.03(13) . . ?
N18 Ce3 Ce4 39.39(8) . . ?
N18 Ce3 Ce1 109.01(8) . . ?
N18 Ce3 N12 76.45(11) . . ?
N8 Ce3 Ce4 116.40(9) . . ?
N8 Ce3 Ce1 58.61(9) . . ?
N8 Ce3 N18 155.77(12) . . ?
N8 Ce3 N10 109.30(12) . . ?
N8 Ce3 N7 31.98(12) . . ?
N8 Ce3 N12 80.70(12) . . ?
N8 Ce3 N21 93.52(13) . . ?
N10 Ce3 Ce4 87.24(9) . . ?
N10 Ce3 Ce1 58.29(8) . . ?
N10 Ce3 N18 74.39(12) . . ?
N10 Ce3 N12 79.34(11) . . ?
N7 Ce3 Ce4 122.59(9) . . ?
N7 Ce3 Ce1 39.52(9) . . ?
N7 Ce3 N18 147.20(11) . . ?
N7 Ce3 N10 78.09(12) . . ?
N7 Ce3 N12 81.26(12) . . ?
N12 Ce3 Ce4 41.37(8) . . ?
N12 Ce3 Ce1 47.31(8) . . ?
N21 Ce3 Ce4 55.54(9) . . ?
N21 Ce3 Ce1 116.98(8) . . ?
N21 Ce3 N18 73.04(12) . . ?
N21 Ce3 N10 142.45(12) . . ?
N21 Ce3 N7 123.86(12) . . ?
N21 Ce3 N12 75.32(12) . . ?
N1 Ce1 Ce3 129.79(10) . . ?
N1 Ce1 N2 32.50(13) . . ?
N1 Ce1 N3 81.36(14) . . ?
N1 Ce1 N4 90.28(14) . . ?
N1 Ce1 N9 117.91(13) . . ?
N1 Ce1 N7 93.09(13) . . ?
N1 Ce1 N5 105.49(13) . . ?
N2 Ce1 Ce3 132.42(9) . . ?
N2 Ce1 N9 91.49(12) . . ?
N2 Ce1 N7 104.54(12) . . ?
N2 Ce1 N5 81.26(13) . . ?
N3 Ce1 Ce3 95.73(9) . . ?
N3 Ce1 N2 111.99(13) . . ?
N3 Ce1 N4 32.90(12) . . ?
N3 Ce1 N9 153.23(12) . . ?
N3 Ce1 N7 87.30(12) . . ?
N3 Ce1 N5 118.60(13) . . ?
N4 Ce1 Ce3 113.88(9) . . ?
N4 Ce1 N2 109.96(13) . . ?
N4 Ce1 N9 149.52(13) . . ?
N4 Ce1 N7 118.51(12) . . ?
N4 Ce1 N5 85.71(13) . . ?
N9 Ce1 Ce3 57.89(8) . . ?
N9 Ce1 N7 74.00(11) . . ?
N7 Ce1 Ce3 36.84(8) . . ?
N5 Ce1 Ce3 119.00(8) . . ?
N5 Ce1 N9 76.16(12) . . ?
N5 Ce1 N7 149.70(12) . . ?
N2 N1 Ce1 80.3(3) . . ?
C2 N1 Ce1 162.1(4) . . ?
C2 N1 N2 109.2(4) . . ?
N24 N23 Ce4 72.5(2) . . ?
C57 N23 Ce4 179.6(4) . . ?
C57 N23 N24 107.2(4) . . ?
N23 N24 Ce4 73.7(2) . . ?
C59 N24 Ce4 179.0(4) . . ?
C59 N24 N23 107.4(4) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
N20 N19 Ce3 75.6(2) . . ?
C47 N19 Ce3 175.5(4) . . ?
C47 N19 N20 108.2(4) . . ?
C8 C9 C10 129.7(5) . . ?
N4 C9 C8 108.7(5) . . ?
N4 C9 C10 121.5(5) . . ?
N1 N2 Ce1 67.2(2) . . ?
C4 N2 Ce1 164.0(4) . . ?
C4 N2 N1 106.8(4) . . ?
N4 N3 Ce1 73.6(2) . . ?
C7 N3 Ce1 176.2(3) . . ?
C7 N3 N4 107.5(4) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C9 C8 H8 127.1 . . ?
C7 C8 C9 105.8(5) . . ?
C7 C8 H8 127.1 . . ?
C9 N4 Ce1 175.3(4) . . ?
C9 N4 N3 109.1(4) . . ?
N3 N4 Ce1 73.5(2) . . ?
N19 N20 Ce3 71.3(2) . . ?
C49 N20 Ce3 177.0(4) . . ?
C49 N20 N19 107.1(4) . . ?
H3SA C3S H3SB 107.1 . . ?
C4S C3S H3SA 107.6 . . ?
C4S C3S H3SB 107.6 . . ?
C4S C3S C2S 118.7(8) . . ?
C2S C3S H3SA 107.6 . . ?
C2S C3S H3SB 107.6 . . ?
N16 N15 Ce2 121.3(3) . . ?
C37 N15 Ce2 131.3(3) . . ?
C37 N15 N16 107.1(4) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C2 C3 108.6(5) . . ?
N1 C2 C1 119.3(5) . . ?
C3 C2 C1 132.0(5) . . ?
C57 C58 H58 126.9 . . ?
C57 C58 C59 106.2(5) . . ?
C59 C58 H58 126.9 . . ?
Ce2 N17 Ce4 101.12(12) . . ?
N18 N17 Ce2 124.5(3) . . ?
N18 N17 Ce4 75.3(2) . . ?
C42 N17 Ce2 127.7(3) . . ?
C42 N17 Ce4 95.5(3) . . ?
C42 N17 N18 107.6(4) . . ?
C2 C3 H3 127.2 . . ?
C4 C3 C2 105.6(5) . . ?
C4 C3 H3 127.2 . . ?
C54 N22 Ce4 135.6(3) . . ?
C54 N22 N21 107.2(4) . . ?
N21 N22 Ce4 117.2(3) . . ?
N14 N13 Ce2 74.9(2) . . ?
C32 N13 Ce2 175.5(3) . . ?
C32 N13 N14 107.9(4) . . ?
N19 C47 C48 108.7(5) . . ?
N19 C47 C46 119.8(5) . . ?
C48 C47 C46 131.4(5) . . ?
N15 N16 Ce4 120.0(3) . . ?
C39 N16 Ce4 130.9(3) . . ?
C39 N16 N15 107.3(4) . . ?
N13 N14 Ce2 72.4(2) . . ?
C34 N14 Ce2 176.4(3) . . ?
C34 N14 N13 107.7(4) . . ?
Ce2 N11 Ce4 96.90(12) . . ?
N12 N11 Ce2 126.4(3) . . ?
N12 N11 Ce4 75.2(2) . . ?
C27 N11 Ce2 125.0(3) . . ?
C27 N11 Ce4 84.6(3) . . ?
C27 N11 N12 107.3(4) . . ?
N3 C7 C8 108.9(4) . . ?
N3 C7 C6 120.0(4) . . ?
C8 C7 C6 131.0(5) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
N23 C57 C58 110.0(5) . . ?
N23 C57 C56 119.7(5) . . ?
C58 C57 C56 130.3(5) . . ?
C47 C48 H48 126.9 . . ?
C49 C48 C47 106.3(5) . . ?
C49 C48 H48 126.9 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
Ce3 N18 Ce4 101.52(12) . . ?
N17 N18 Ce4 74.0(2) . . ?
N17 N18 Ce3 127.6(3) . . ?
C44 N18 Ce4 95.4(3) . . ?
C44 N18 Ce3 125.6(3) . . ?
C44 N18 N17 106.8(4) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
N24 C59 C60 120.8(5) . . ?
N24 C59 C58 109.3(5) . . ?
C58 C59 C60 129.8(5) . . ?
N20 C49 C48 109.7(5) . . ?
N20 C49 C50 121.3(5) . . ?
C48 C49 C50 129.0(5) . . ?
Ce1 N9 Ce2 108.00(13) . . ?
N10 N9 Ce2 75.0(2) . . ?
N10 N9 Ce1 120.1(3) . . ?
C22 N9 Ce2 87.8(3) . . ?
C22 N9 Ce1 132.8(3) . . ?
C22 N9 N10 106.8(4) . . ?
N7 N8 Ce3 75.0(2) . . ?
C19 N8 Ce3 143.2(3) . . ?
C19 N8 N7 107.2(4) . . ?
N13 C32 C31 120.8(4) . . ?
N13 C32 C33 109.6(4) . . ?
C33 C32 C31 129.6(5) . . ?
Ce3 N10 Ce2 119.31(15) . . ?
N9 N10 Ce2 75.0(2) . . ?
N9 N10 Ce3 122.6(3) . . ?
C24 N10 Ce2 89.1(3) . . ?
C24 N10 Ce3 126.2(3) . . ?
C24 N10 N9 107.8(4) . . ?
Ce3 N7 Ce1 103.64(13) . . ?
N8 N7 Ce3 73.0(2) . . ?
N8 N7 Ce1 115.9(3) . . ?
C17 N7 Ce3 141.9(3) . . ?
C17 N7 Ce1 109.9(3) . . ?
C17 N7 N8 106.4(4) . . ?
C44 C43 H43 126.4 . . ?
C44 C43 C42 107.2(4) . . ?
C42 C43 H43 126.4 . . ?
Ce3 N12 Ce4 98.36(11) . . ?
N11 N12 Ce4 75.3(2) . . ?
N11 N12 Ce3 124.2(3) . . ?
C29 N12 Ce4 85.3(3) . . ?
C29 N12 Ce3 127.6(3) . . ?
C29 N12 N11 107.4(4) . . ?
Ce4 C28 H28 126.5 . . ?
C27 C28 Ce4 73.0(3) . . ?
C27 C28 H28 126.5 . . ?
C29 C28 Ce4 73.8(3) . . ?
C29 C28 H28 126.5 . . ?
C29 C28 C27 106.3(4) . . ?
N5 C12 C11 122.9(4) . . ?
N5 C12 C13 110.2(4) . . ?
C13 C12 C11 126.9(4) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C39 C38 H38 126.7 . . ?
C37 C38 H38 126.7 . . ?
C37 C38 C39 106.7(5) . . ?
N18 C44 C43 109.2(4) . . ?
N18 C44 C45 123.9(4) . . ?
C43 C44 C45 126.7(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C3S C4S H4SA 106.4 . . ?
C3S C4S H4SB 106.4 . . ?
C3S C4S C5S 123.8(8) . . ?
H4SA C4S H4SB 106.5 . . ?
C5S C4S H4SA 106.4 . . ?
C5S C4S H4SB 106.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N22 C54 C55 124.1(4) . . ?
N22 C54 C53 108.9(4) . . ?
C53 C54 C55 127.0(5) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C27 Ce4 68.3(2) . . ?
N11 C27 C28 109.4(4) . . ?
N11 C27 C26 123.9(4) . . ?
C28 C27 Ce4 80.3(3) . . ?
C28 C27 C26 126.3(4) . . ?
C26 C27 Ce4 123.5(3) . . ?
C12 N5 Ce1 124.7(3) . . ?
C12 N5 N6 107.2(4) . . ?
N6 N5 Ce1 128.1(3) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
N22 N21 Ce3 128.7(3) . . ?
C52 N21 Ce3 122.6(3) . . ?
C52 N21 N22 108.7(4) . . ?
N12 C29 Ce4 67.6(2) . . ?
N12 C29 C28 109.5(4) . . ?
N12 C29 C30 124.0(4) . . ?
C28 C29 Ce4 79.9(3) . . ?
C28 C29 C30 126.4(4) . . ?
C30 C29 Ce4 121.6(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N17 C42 C43 109.1(4) . . ?
N17 C42 C41 124.8(4) . . ?
C43 C42 C41 126.0(4) . . ?
C25 C24 Ce2 118.3(3) . . ?
N10 C24 Ce2 64.1(2) . . ?
N10 C24 C25 122.8(4) . . ?
N10 C24 C23 109.8(4) . . ?
C23 C24 Ce2 83.2(3) . . ?
C23 C24 C25 127.5(4) . . ?
C54 C53 H53 126.8 . . ?
C52 C53 C54 106.3(4) . . ?
C52 C53 H53 126.8 . . ?
N16 C39 C40 124.4(5) . . ?
N16 C39 C38 109.5(5) . . ?
C38 C39 C40 126.1(5) . . ?
C32 C33 H33 127.3 . . ?
C34 C33 C32 105.3(4) . . ?
C34 C33 H33 127.3 . . ?
N5 N6 Ce2 121.8(3) . . ?
C14 N6 Ce2 130.7(3) . . ?
C14 N6 N5 107.5(3) . . ?
C12 C13 H13 127.4 . . ?
C12 C13 C14 105.3(4) . . ?
C14 C13 H13 127.4 . . ?
N14 C34 C35 122.1(4) . . ?
N14 C34 C33 109.5(4) . . ?
C33 C34 C35 128.4(5) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N15 C37 C36 123.4(4) . . ?
N15 C37 C38 109.4(4) . . ?
C38 C37 C36 126.9(5) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
N2 C4 C3 109.7(5) . . ?
N2 C4 C5 121.3(5) . . ?
C3 C4 C5 128.9(5) . . ?
N21 C52 C51 122.7(5) . . ?
N21 C52 C53 108.9(4) . . ?
C53 C52 C51 128.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N6 C14 C15 121.5(4) . . ?
N6 C14 C13 109.9(4) . . ?
C13 C14 C15 128.6(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C23 H23 126.9 . . ?
C24 C23 C22 106.2(4) . . ?
C22 C23 H23 126.9 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N9 C22 Ce2 64.9(2) . . ?
N9 C22 C21 122.0(4) . . ?
N9 C22 C23 109.5(4) . . ?
C21 C22 Ce2 117.0(3) . . ?
C23 C22 Ce2 84.0(3) . . ?
C23 C22 C21 128.4(4) . . ?
C19 C18 H18 127.1 . . ?
C17 C18 H18 127.1 . . ?
C17 C18 C19 105.8(5) . . ?
N8 C19 C20 120.3(5) . . ?
N8 C19 C18 110.2(5) . . ?
C18 C19 C20 129.5(5) . . ?
N7 C17 C16 120.5(5) . . ?
N7 C17 C18 110.4(5) . . ?
C18 C17 C16 129.2(5) . . ?
C3S C2S H2SA 108.2 . . ?
C3S C2S H2SB 108.2 . . ?
H2SA C2S H2SB 107.3 . . ?
C1S C2S C3S 116.5(9) . . ?
C1S C2S H2SA 108.2 . . ?
C1S C2S H2SB 108.2 . . ?
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 . . ?
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 . . ?
C4S C5S C6S 124.5(8) . . ?
C4S C5S H5SA 106.2 . . ?
C4S C5S H5SB 106.2 . . ?
C6S C5S H5SA 106.2 . . ?
C6S C5S H5SB 106.2 . . ?
H5SA C5S H5SB 106.4 . . ?

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
Ce2 N15 N16 Ce4 21.7(4) . . . . ?
Ce2 N15 N16 C39 -172.2(3) . . . . ?
Ce2 N15 C37 C36 -13.6(7) . . . . ?
Ce2 N15 C37 C38 171.9(3) . . . . ?
Ce2 N17 N18 Ce4 -93.5(2) . . . . ?
Ce2 N17 N18 Ce3 -1.1(5) . . . . ?
Ce2 N17 N18 C44 175.6(3) . . . . ?
Ce2 N17 C42 C43 -176.5(3) . . . . ?
Ce2 N17 C42 C41 0.4(7) . . . . ?
Ce2 N13 N14 C34 176.3(4) . . . . ?
Ce2 N11 N12 Ce4 87.7(3) . . . . ?
Ce2 N11 N12 Ce3 -2.6(5) . . . . ?
Ce2 N11 N12 C29 167.8(3) . . . . ?
Ce2 N11 C27 Ce4 -94.6(3) . . . . ?
Ce2 N11 C27 C28 -165.2(3) . . . . ?
Ce2 N11 C27 C26 22.0(6) . . . . ?
Ce2 N9 N10 Ce3 115.5(2) . . . . ?
Ce2 N9 N10 C24 -84.1(3) . . . . ?
Ce2 N9 C22 C21 -107.4(4) . . . . ?
Ce2 N9 C22 C23 73.3(4) . . . . ?
Ce2 N10 C24 C25 108.3(4) . . . . ?
Ce2 N10 C24 C23 -71.6(4) . . . . ?
Ce2 C24 C23 C22 -61.7(4) . . . . ?
Ce2 N6 C14 C15 -1.6(7) . . . . ?
Ce2 N6 C14 C13 -178.6(3) . . . . ?
Ce4 N23 N24 C59 -179.9(4) . . . . ?
Ce4 N17 N18 Ce3 92.4(3) . . . . ?
Ce4 N17 N18 C44 -90.9(3) . . . . ?
Ce4 N17 C42 C43 74.8(4) . . . . ?
Ce4 N17 C42 C41 -108.2(4) . . . . ?
Ce4 N22 C54 C55 3.5(7) . . . . ?
Ce4 N22 C54 C53 -178.4(3) . . . . ?
Ce4 N22 N21 Ce3 -1.3(4) . . . . ?
Ce4 N22 N21 C52 179.0(3) . . . . ?
Ce4 N16 C39 C40 -18.0(7) . . . . ?
Ce4 N16 C39 C38 162.2(3) . . . . ?
Ce4 N11 N12 Ce3 -90.2(2) . . . . ?
Ce4 N11 N12 C29 80.2(3) . . . . ?
Ce4 N11 C27 C28 -70.5(3) . . . . ?
Ce4 N11 C27 C26 116.6(4) . . . . ?
Ce4 N18 C44 C43 -73.9(4) . . . . ?
Ce4 N18 C44 C45 110.3(5) . . . . ?
Ce4 N12 C29 C28 69.6(3) . . . . ?
Ce4 N12 C29 C30 -113.9(4) . . . . ?
Ce4 C28 C27 N11 62.7(3) . . . . ?
Ce4 C28 C27 C26 -124.7(5) . . . . ?
Ce4 C28 C29 N12 -61.7(3) . . . . ?
Ce4 C28 C29 C30 121.9(5) . . . . ?
Ce3 N19 N20 C49 177.3(4) . . . . ?
Ce3 N18 C44 C43 177.8(3) . . . . ?
Ce3 N18 C44 C45 2.0(7) . . . . ?
Ce3 N8 N7 Ce1 -97.2(2) . . . . ?
Ce3 N8 N7 C17 140.2(3) . . . . ?
Ce3 N8 C19 C20 92.3(7) . . . . ?
Ce3 N8 C19 C18 -87.0(6) . . . . ?
Ce3 N10 C24 Ce2 -126.6(3) . . . . ?
Ce3 N10 C24 C25 -18.3(6) . . . . ?
Ce3 N10 C24 C23 161.8(3) . . . . ?
Ce3 N7 C17 C16 -93.9(6) . . . . ?
Ce3 N7 C17 C18 84.9(6) . . . . ?
Ce3 N12 C29 Ce4 96.9(3) . . . . ?
Ce3 N12 C29 C28 166.5(3) . . . . ?
Ce3 N12 C29 C30 -16.9(6) . . . . ?
Ce3 N21 C52 C51 1.8(6) . . . . ?
Ce3 N21 C52 C53 179.9(3) . . . . ?
Ce1 N1 N2 C4 -164.2(4) . . . . ?
Ce1 N1 C2 C3 120.4(11) . . . . ?
Ce1 N1 C2 C1 -59.7(14) . . . . ?
Ce1 N2 C4 C3 -66.4(14) . . . . ?
Ce1 N2 C4 C5 112.7(12) . . . . ?
Ce1 N3 N4 C9 175.9(4) . . . . ?
Ce1 N9 N10 Ce2 -102.4(2) . . . . ?
Ce1 N9 N10 Ce3 13.1(4) . . . . ?
Ce1 N9 N10 C24 173.5(3) . . . . ?
Ce1 N9 C22 Ce2 112.7(3) . . . . ?
Ce1 N9 C22 C21 5.2(7) . . . . ?
Ce1 N9 C22 C23 -174.1(3) . . . . ?
Ce1 N7 C17 C16 56.6(5) . . . . ?
Ce1 N7 C17 C18 -124.6(4) . . . . ?
Ce1 N5 N6 Ce2 -1.6(5) . . . . ?
Ce1 N5 N6 C14 -179.8(3) . . . . ?
N1 N2 C4 C3 -0.8(6) . . . . ?
N1 N2 C4 C5 178.2(5) . . . . ?
N1 C2 C3 C4 -1.2(7) . . . . ?
N23 N24 C59 C60 178.1(5) . . . . ?
N23 N24 C59 C58 -0.1(6) . . . . ?
N24 N23 C57 C58 -0.4(6) . . . . ?
N24 N23 C57 C56 -178.9(5) . . . . ?
N19 N20 C49 C48 0.5(6) . . . . ?
N19 N20 C49 C50 179.9(5) . . . . ?
N19 C47 C48 C49 0.5(7) . . . . ?
C9 C8 C7 N3 0.6(6) . . . . ?
C9 C8 C7 C6 -179.2(5) . . . . ?
N2 N1 C2 C3 0.7(6) . . . . ?
N2 N1 C2 C1 -179.3(5) . . . . ?
C31 C32 C33 C34 -176.9(6) . . . . ?
C8 C9 N4 N3 0.7(6) . . . . ?
N4 C9 C8 C7 -0.8(6) . . . . ?
N4 N3 C7 C8 -0.2(5) . . . . ?
N4 N3 C7 C6 179.7(4) . . . . ?
N20 N19 C47 C48 -0.2(6) . . . . ?
N20 N19 C47 C46 178.8(5) . . . . ?
C3S C4S C5S C6S 177.9(10) . . . . ?
N15 N16 C39 C40 178.0(5) . . . . ?
N15 N16 C39 C38 -1.9(5) . . . . ?
C10 C9 C8 C7 179.6(6) . . . . ?
C10 C9 N4 N3 -179.6(5) . . . . ?
C2 N1 N2 Ce1 164.3(4) . . . . ?
C2 N1 N2 C4 0.1(6) . . . . ?
C2 C3 C4 N2 1.2(7) . . . . ?
C2 C3 C4 C5 -177.7(6) . . . . ?
N17 N18 C44 C43 1.0(5) . . . . ?
N17 N18 C44 C45 -174.8(4) . . . . ?
N22 C54 C53 C52 -0.5(6) . . . . ?
N22 N21 C52 C51 -178.5(4) . . . . ?
N22 N21 C52 C53 -0.3(5) . . . . ?
N13 N14 C34 C35 -177.0(4) . . . . ?
N13 N14 C34 C33 1.2(6) . . . . ?
N13 C32 C33 C34 1.9(6) . . . . ?
C47 N19 N20 Ce3 -177.5(4) . . . . ?
C47 N19 N20 C49 -0.1(5) . . . . ?
C47 C48 C49 N20 -0.6(7) . . . . ?
C47 C48 C49 C50 180.0(6) . . . . ?
N16 N15 C37 C36 172.6(4) . . . . ?
N16 N15 C37 C38 -1.8(5) . . . . ?
N14 N13 C32 C31 177.7(5) . . . . ?
N14 N13 C32 C33 -1.2(6) . . . . ?
N11 N12 C29 Ce4 -73.0(3) . . . . ?
N11 N12 C29 C28 -3.4(5) . . . . ?
N11 N12 C29 C30 173.1(4) . . . . ?
C7 N3 N4 Ce1 -176.2(4) . . . . ?
C7 N3 N4 C9 -0.3(5) . . . . ?
C57 N23 N24 Ce4 -179.8(4) . . . . ?
C57 N23 N24 C59 0.3(5) . . . . ?
C57 C58 C59 N24 -0.2(6) . . . . ?
C57 C58 C59 C60 -178.2(6) . . . . ?
C25 C24 C23 C22 177.6(5) . . . . ?
C55 C54 C53 C52 177.5(5) . . . . ?
N18 N17 C42 C43 -1.4(5) . . . . ?
N18 N17 C42 C41 175.5(4) . . . . ?
C59 C58 C57 N23 0.4(6) . . . . ?
C59 C58 C57 C56 178.7(6) . . . . ?
N9 N10 C24 Ce2 73.9(3) . . . . ?
N9 N10 C24 C25 -177.8(4) . . . . ?
N9 N10 C24 C23 2.3(5) . . . . ?
N8 N7 C17 C16 -177.1(4) . . . . ?
N8 N7 C17 C18 1.7(5) . . . . ?
C32 N13 N14 Ce2 -176.2(4) . . . . ?
C32 N13 N14 C34 0.0(5) . . . . ?
C32 C33 C34 N14 -1.9(6) . . . . ?
C32 C33 C34 C35 176.2(5) . . . . ?
N10 N9 C22 Ce2 -73.6(3) . . . . ?
N10 N9 C22 C21 179.0(4) . . . . ?
N10 N9 C22 C23 -0.3(5) . . . . ?
N10 C24 C23 C22 -2.4(6) . . . . ?
N7 N8 C19 C20 -179.9(4) . . . . ?
N7 N8 C19 C18 0.8(6) . . . . ?
N12 N11 C27 Ce4 72.6(3) . . . . ?
N12 N11 C27 C28 2.1(5) . . . . ?
N12 N11 C27 C26 -170.7(4) . . . . ?
C12 N5 N6 Ce2 178.5(3) . . . . ?
C12 N5 N6 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -176.1(5) . . . . ?
C12 C13 C14 N6 0.6(6) . . . . ?
C44 C43 C42 N17 2.1(6) . . . . ?
C44 C43 C42 C41 -174.9(5) . . . . ?
C4S C3S C2S C1S 174.6(8) . . . . ?
C54 N22 N21 Ce3 179.7(3) . . . . ?
C54 N22 N21 C52 0.0(5) . . . . ?
C54 C53 C52 C51 178.6(5) . . . . ?
C54 C53 C52 N21 0.5(6) . . . . ?
C46 C47 C48 C49 -178.3(7) . . . . ?
C27 N11 N12 Ce4 -79.4(3) . . . . ?
C27 N11 N12 Ce3 -169.6(3) . . . . ?
C27 N11 N12 C29 0.8(5) . . . . ?
C27 C28 C29 Ce4 66.3(3) . . . . ?
C27 C28 C29 N12 4.7(5) . . . . ?
C27 C28 C29 C30 -171.8(4) . . . . ?
N5 C12 C13 C14 -0.5(6) . . . . ?
N5 N6 C14 C15 176.4(4) . . . . ?
N5 N6 C14 C13 -0.5(5) . . . . ?
C11 C12 N5 Ce1 -0.9(7) . . . . ?
C11 C12 N5 N6 179.1(4) . . . . ?
C11 C12 C13 C14 -179.4(5) . . . . ?
N21 N22 C54 C55 -177.8(4) . . . . ?
N21 N22 C54 C53 0.3(5) . . . . ?
C29 C28 C27 Ce4 -66.9(3) . . . . ?
C29 C28 C27 N11 -4.2(5) . . . . ?
C29 C28 C27 C26 168.5(4) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C42 N17 N18 Ce4 91.2(3) . . . . ?
C42 N17 N18 Ce3 -176.4(3) . . . . ?
C42 N17 N18 C44 0.3(5) . . . . ?
C42 C43 C44 N18 -1.9(6) . . . . ?
C42 C43 C44 C45 173.7(5) . . . . ?
C24 C23 C22 Ce2 62.4(4) . . . . ?
C24 C23 C22 N9 1.6(6) . . . . ?
C24 C23 C22 C21 -177.6(5) . . . . ?
C39 C38 C37 N15 0.7(6) . . . . ?
C39 C38 C37 C36 -173.5(5) . . . . ?
C13 C12 N5 Ce1 -179.8(3) . . . . ?
C13 C12 N5 N6 0.2(6) . . . . ?
C37 N15 N16 Ce4 -163.8(3) . . . . ?
C37 N15 N16 C39 2.3(5) . . . . ?
C37 C38 C39 N16 0.8(6) . . . . ?
C37 C38 C39 C40 -179.1(5) . . . . ?
C22 N9 N10 Ce2 82.9(3) . . . . ?
C22 N9 N10 Ce3 -161.6(3) . . . . ?
C22 N9 N10 C24 -1.2(5) . . . . ?
C19 N8 N7 Ce3 -141.7(4) . . . . ?
C19 N8 N7 Ce1 121.1(3) . . . . ?
C19 N8 N7 C17 -1.5(5) . . . . ?
C19 C18 C17 N7 -1.2(6) . . . . ?
C19 C18 C17 C16 177.5(5) . . . . ?
C17 C18 C19 N8 0.2(6) . . . . ?
C17 C18 C19 C20 -179.0(5) . . . . ?
C2S C3S C4S C5S 176.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1813157'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_audit_creation_date             2017-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H84 Ce4 N24'
_chemical_formula_sum            'C60 H84 Ce4 N24'
_chemical_formula_weight         1701.99
_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 0.0033 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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   21.3632(18)
_cell_length_b                   13.4207(11)
_cell_length_c                   25.122(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5122(15)
_cell_angle_gamma                90.00
_cell_volume                     7081.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9381
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.099
_cell_measurement_theta_min      2.46
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1437 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.8665. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            106651
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         0.97
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_number_gt                15625
_reflns_number_total             19065
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         19065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)²+5.7202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          
'Some AFIX commands were changed from 137 to 33.'
_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.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C31(H31A,H31B,H31C)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C18(H18), C3(H3), C48(H48), C43(H43), C33(H33), C13(H13), C53(H53),
 C38(H38), C58(H58), C8(H8)
2.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C45(H45A,H45B,
 H45C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C46(H46A,H46B,H46C), C36(H36A,
 H36B,H36C), C15(H15A,H15B,H15C), C51(H51A,H51B,H51C), C5(H5A,H5B,H5C),
 C35(H35A,H35B,H35C), C50(H50A,H50B,H50C), C55(H55A,H55B,H55C), C40(H40A,H40B,
 H40C), C56(H56A,H56B,H56C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C6(H6A,
 H6B,H6C), C60(H60A,H60B,H60C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ce2 Ce 0.303876(9) 0.098282(12) 0.099161(7) 0.01427(4) Uani 1 d . . .
Ce3 Ce 0.274243(9) 0.050510(13) 0.272806(8) 0.01604(5) Uani 1 d . . .
Ce1 Ce 0.292469(9) -0.188466(12) 0.174782(8) 0.01560(5) Uani 1 d . . .
Ce4 Ce 0.131202(9) 0.139933(13) 0.148704(9) 0.02018(5) Uani 1 d . . .
N10 N 0.34887(13) 0.06245(19) 0.20348(11) 0.0151(5) Uani 1 d . . .
N18 N 0.23816(13) 0.21049(19) 0.20982(12) 0.0191(6) Uani 1 d . . .
N12 N 0.19964(13) -0.02866(19) 0.18389(12) 0.0171(6) Uani 1 d . . .
N9 N 0.36403(13) -0.02356(19) 0.17712(11) 0.0148(5) Uani 1 d . . .
N11 N 0.21056(13) -0.01625(19) 0.13031(12) 0.0173(6) Uani 1 d . . .
N13 N 0.39127(14) 0.1636(2) 0.05702(12) 0.0195(6) Uani 1 d . . .
N6 N 0.31086(14) -0.0687(2) 0.05060(12) 0.0197(6) Uani 1 d . . .
N5 N 0.30516(14) -0.15808(19) 0.07745(12) 0.0189(6) Uani 1 d . . .
N2 N 0.38848(15) -0.2959(2) 0.18022(13) 0.0224(6) Uani 1 d . . .
N15 N 0.20490(14) 0.1636(2) 0.03723(12) 0.0221(6) Uani 1 d . . .
N22 N 0.11468(15) 0.1299(2) 0.24807(14) 0.0260(7) Uani 1 d . . .
N14 N 0.36485(14) 0.24329(19) 0.08024(12) 0.0197(6) Uani 1 d . . .
N1 N 0.34960(15) -0.3304(2) 0.21400(13) 0.0247(7) Uani 1 d . . .
N8 N 0.26804(15) -0.1343(2) 0.29681(13) 0.0233(6) Uani 1 d . . .
N19 N 0.33462(14) 0.1598(2) 0.34108(12) 0.0215(6) Uani 1 d . . .
N16 N 0.14363(14) 0.1567(2) 0.04864(13) 0.0237(6) Uani 1 d . . .
N17 N 0.24386(14) 0.22534(19) 0.15565(12) 0.0190(6) Uani 1 d . . .
N7 N 0.32363(14) -0.1198(2) 0.27637(12) 0.0197(6) Uani 1 d . . .
N21 N 0.16231(15) 0.0882(2) 0.28615(13) 0.0248(7) Uani 1 d . . .
N4 N 0.19616(15) -0.2828(2) 0.13349(15) 0.0320(8) Uani 1 d . . .
N20 N 0.33880(15) 0.0641(2) 0.36221(12) 0.0228(6) Uani 1 d . . .
C24 C 0.39536(16) 0.1315(2) 0.20139(13) 0.0170(6) Uani 1 d . . .
N23 N 0.01717(14) 0.1314(2) 0.12446(15) 0.0299(8) Uani 1 d . . .
C22 C 0.41929(16) -0.0054(2) 0.15932(14) 0.0185(7) Uani 1 d . . .
C23 C 0.44007(16) 0.0915(3) 0.17352(14) 0.0194(7) Uani 1 d . . .
H23 H 0.4771 0.1233 0.1657 0.023 Uiso 1 calc . . R
N3 N 0.20240(16) -0.2916(2) 0.18881(16) 0.0311(8) Uani 1 d . . .
C17 C 0.37134(18) -0.1722(3) 0.30733(15) 0.0233(7) Uani 1 d . . .
C27 C 0.15846(17) -0.0538(2) 0.09644(15) 0.0222(7) Uani 1 d . . .
C21 C 0.45105(18) -0.0817(3) 0.13051(16) 0.0250(8) Uani 1 d . . .
H21A H 0.4265 -0.1438 0.1278 0.038 Uiso 1 calc . . R
H21B H 0.4942 -0.0939 0.1506 0.038 Uiso 1 calc . . R
H21C H 0.4534 -0.0577 0.0941 0.038 Uiso 1 calc . . R
C42 C 0.22016(17) 0.3180(2) 0.14112(16) 0.0236(8) Uani 1 d . . .
C28 C 0.11333(18) -0.0839(2) 0.12637(17) 0.0255(8) Uani 1 d . . .
H28 H 0.0722 -0.1185 0.1121 0.031 Uiso 1 calc . . R
C29 C 0.14089(16) -0.0722(2) 0.18039(16) 0.0222(8) Uani 1 d . . .
N24 N 0.03376(15) 0.2315(2) 0.12492(15) 0.0330(8) Uani 1 d . . .
C47 C 0.36647(18) 0.2206(3) 0.37910(15) 0.0251(8) Uani 1 d . . .
C25 C 0.39508(18) 0.2327(3) 0.22596(15) 0.0238(7) Uani 1 d . . .
H25A H 0.3998 0.2832 0.1988 0.036 Uiso 1 calc . . R
H25B H 0.4305 0.2382 0.2567 0.036 Uiso 1 calc . . R
H25C H 0.3548 0.2431 0.2386 0.036 Uiso 1 calc . . R
C2 C 0.3758(2) -0.4130(3) 0.23857(17) 0.0321(9) Uani 1 d . . .
C18 C 0.34659(19) -0.2227(3) 0.34690(16) 0.0285(8) Uani 1 d . . .
H18 H 0.3688 -0.2661 0.3738 0.034 Uiso 1 calc . . R
C37 C 0.19997(19) 0.1969(3) -0.01419(16) 0.0276(8) Uani 1 d . . .
C49 C 0.37280(19) 0.0681(3) 0.41281(15) 0.0272(8) Uani 1 d . . .
C41 C 0.2197(2) 0.3658(3) 0.08738(16) 0.0302(9) Uani 1 d . . .
H41A H 0.2567 0.3430 0.0727 0.045 Uiso 1 calc . . GR
H41B H 0.2215 0.4384 0.0917 0.045 Uiso 1 calc . . GR
H41C H 0.1806 0.3474 0.0625 0.045 Uiso 1 calc . . GR
C34 C 0.4064(2) 0.3190(3) 0.08415(15) 0.0270(8) Uani 1 d . . .
C32 C 0.44862(18) 0.1912(3) 0.04818(15) 0.0268(8) Uani 1 d . . .
C39 C 0.10307(18) 0.1826(3) 0.00263(17) 0.0297(9) Uani 1 d . . .
C52 C 0.14265(19) 0.0848(3) 0.33431(17) 0.0282(8) Uani 1 d . . .
C12 C 0.31398(19) -0.2330(3) 0.04367(15) 0.0247(8) Uani 1 d . . .
C26 C 0.15582(18) -0.0691(3) 0.03707(16) 0.0295(9) Uani 1 d . . .
H26A H 0.1113 -0.0721 0.0186 0.044 Uiso 1 calc . . GR
H26B H 0.1772 -0.1317 0.0312 0.044 Uiso 1 calc . . GR
H26C H 0.1772 -0.0136 0.0225 0.044 Uiso 1 calc . . GR
C30 C 0.11445(18) -0.1063(3) 0.22845(18) 0.0289(9) Uani 1 d . . .
H30A H 0.1490 -0.1118 0.2599 0.043 Uiso 1 calc . . GR
H30B H 0.0941 -0.1714 0.2208 0.043 Uiso 1 calc . . GR
H30C H 0.0829 -0.0579 0.2362 0.043 Uiso 1 calc . . GR
C19 C 0.2823(2) -0.1969(3) 0.33914(16) 0.0287(8) Uani 1 d . . .
C44 C 0.21189(17) 0.2942(2) 0.22720(16) 0.0228(8) Uani 1 d . . .
C45 C 0.20333(19) 0.3112(3) 0.28419(16) 0.0278(8) Uani 1 d . . .
H45A H 0.1590 0.2976 0.2872 0.042 Uiso 1 calc . . GR
H45B H 0.2138 0.3805 0.2944 0.042 Uiso 1 calc . . GR
H45C H 0.2316 0.2665 0.3084 0.042 Uiso 1 calc . . GR
C3 C 0.4319(2) -0.4328(3) 0.22112(17) 0.0340(10) Uani 1 d . . .
H3 H 0.4603 -0.4864 0.2322 0.041 Uiso 1 calc . . R
C48 C 0.3905(2) 0.1660(3) 0.42468(16) 0.0318(9) Uani 1 d . . .
H48 H 0.4144 0.1907 0.4577 0.038 Uiso 1 calc . . R
C43 C 0.19897(19) 0.3614(3) 0.18458(17) 0.0284(8) Uani 1 d . . .
H43 H 0.1794 0.4249 0.1851 0.034 Uiso 1 calc . . R
C33 C 0.4595(2) 0.2897(3) 0.06448(16) 0.0316(9) Uani 1 d . . .
H33 H 0.4961 0.3287 0.0625 0.038 Uiso 1 calc . . R
C16 C 0.43725(18) -0.1692(3) 0.29685(16) 0.0284(8) Uani 1 d . . .
H16A H 0.4451 -0.2282 0.2760 0.043 Uiso 1 calc . . GR
H16B H 0.4673 -0.1684 0.3314 0.043 Uiso 1 calc . . GR
H16C H 0.4431 -0.1090 0.2762 0.043 Uiso 1 calc . . GR
C14 C 0.3231(2) -0.0917(3) 0.00114(15) 0.0268(8) Uani 1 d . . .
C54 C 0.06642(19) 0.1528(3) 0.27486(19) 0.0338(10) Uani 1 d . . .
C4 C 0.43854(18) -0.3587(3) 0.18404(16) 0.0276(8) Uani 1 d . . .
C11 C 0.3114(2) -0.3403(3) 0.05916(17) 0.0344(10) Uani 1 d . . .
H11A H 0.3545 -0.3639 0.0739 0.052 Uiso 1 calc . . GR
H11B H 0.2937 -0.3798 0.0271 0.052 Uiso 1 calc . . GR
H11C H 0.2845 -0.3477 0.0866 0.052 Uiso 1 calc . . GR
C46 C 0.3719(2) 0.3294(3) 0.36861(17) 0.0334(9) Uani 1 d . . .
H46A H 0.3905 0.3390 0.3361 0.050 Uiso 1 calc . . GR
H46B H 0.3994 0.3607 0.3996 0.050 Uiso 1 calc . . GR
H46C H 0.3296 0.3599 0.3632 0.050 Uiso 1 calc . . GR
C13 C 0.3258(2) -0.1943(3) -0.00458(16) 0.0344(10) Uani 1 d . . .
H13 H 0.3341 -0.2303 -0.0351 0.041 Uiso 1 calc . . R
C53 C 0.0823(2) 0.1253(3) 0.32834(19) 0.0339(10) Uani 1 d . . .
H53 H 0.0570 0.1326 0.3555 0.041 Uiso 1 calc . . R
C36 C 0.2565(2) 0.2245(3) -0.03859(17) 0.0340(9) Uani 1 d . . .
H36A H 0.2642 0.2963 -0.0346 0.051 Uiso 1 calc . . GR
H36B H 0.2484 0.2069 -0.0771 0.051 Uiso 1 calc . . GR
H36C H 0.2941 0.1883 -0.0200 0.051 Uiso 1 calc . . GR
C38 C 0.1361(2) 0.2084(3) -0.03711(17) 0.0323(9) Uani 1 d . . .
H38 H 0.1189 0.2298 -0.0729 0.039 Uiso 1 calc . . R
C7 C 0.1574(2) -0.3545(3) 0.2001(2) 0.0451(13) Uani 1 d . . .
C57 C -0.04677(19) 0.1253(3) 0.11027(19) 0.0366(10) Uani 1 d . . .
C15 C 0.3279(3) -0.0143(3) -0.04040(17) 0.0418(11) Uani 1 d . . .
H15A H 0.2851 0.0086 -0.0567 0.063 Uiso 1 calc . . GR
H15B H 0.3487 -0.0427 -0.0686 0.063 Uiso 1 calc . . GR
H15C H 0.3529 0.0421 -0.0233 0.063 Uiso 1 calc . . GR
C51 C 0.1826(2) 0.0424(3) 0.38368(18) 0.0400(10) Uani 1 d . . .
H51A H 0.1887 -0.0291 0.3785 0.060 Uiso 1 calc . . GR
H51B H 0.1614 0.0525 0.4147 0.060 Uiso 1 calc . . GR
H51C H 0.2241 0.0758 0.3904 0.060 Uiso 1 calc . . GR
C5 C 0.4888(2) -0.3464(3) 0.1506(2) 0.0459(12) Uani 1 d . . .
H5A H 0.4689 -0.3406 0.1123 0.069 Uiso 1 calc . . GR
H5B H 0.5171 -0.4045 0.1554 0.069 Uiso 1 calc . . GR
H5C H 0.5136 -0.2861 0.1619 0.069 Uiso 1 calc . . GR
C35 C 0.3919(3) 0.4182(3) 0.10645(19) 0.0434(12) Uani 1 d . . .
H35A H 0.3641 0.4564 0.0783 0.065 Uiso 1 calc . . GR
H35B H 0.4316 0.4550 0.1184 0.065 Uiso 1 calc . . GR
H35C H 0.3703 0.4082 0.1373 0.065 Uiso 1 calc . . GR
C58 C -0.0712(2) 0.2204(4) 0.1009(2) 0.0449(12) Uani 1 d . . .
H58 H -0.1148 0.2381 0.0902 0.054 Uiso 1 calc . . R
C59 C -0.0200(2) 0.2846(3) 0.1101(2) 0.0439(12) Uani 1 d . . .
C9 C 0.1469(2) -0.3398(3) 0.1100(2) 0.0478(14) Uani 1 d . . .
C31 C 0.4898(2) 0.1221(3) 0.0240(2) 0.0426(11) Uani 1 d . . .
H31A H 0.5070 0.0711 0.0506 0.064 Uiso 1 calc . . R
H31B H 0.5250 0.1594 0.0133 0.064 Uiso 1 calc . . R
H31C H 0.4647 0.0900 -0.0080 0.064 Uiso 1 calc . . R
C8 C 0.1211(2) -0.3850(3) 0.1512(3) 0.0566(16) Uani 1 d . . .
H8 H 0.0854 -0.4284 0.1466 0.068 Uiso 1 calc . . R
C50 C 0.3852(3) -0.0235(3) 0.44739(18) 0.0467(12) Uani 1 d . . .
H50A H 0.3489 -0.0359 0.4653 0.070 Uiso 1 calc . . GR
H50B H 0.4237 -0.0136 0.4748 0.070 Uiso 1 calc . . GR
H50C H 0.3913 -0.0807 0.4247 0.070 Uiso 1 calc . . GR
C55 C 0.0069(2) 0.2031(4) 0.2475(2) 0.0517(13) Uani 1 d . . .
H55A H 0.0175 0.2680 0.2336 0.077 Uiso 1 calc . . GR
H55B H -0.0216 0.2126 0.2735 0.077 Uiso 1 calc . . GR
H55C H -0.0142 0.1617 0.2173 0.077 Uiso 1 calc . . GR
C40 C 0.0320(2) 0.1783(4) -0.0021(2) 0.0470(12) Uani 1 d . . .
H40A H 0.0198 0.1136 0.0110 0.071 Uiso 1 calc . . GR
H40B H 0.0117 0.1868 -0.0401 0.071 Uiso 1 calc . . GR
H40C H 0.0180 0.2316 0.0197 0.071 Uiso 1 calc . . GR
C56 C -0.0796(2) 0.0271(4) 0.1083(2) 0.0506(13) Uani 1 d . . .
H56A H -0.0643 -0.0162 0.0820 0.076 Uiso 1 calc . . GR
H56B H -0.1257 0.0369 0.0974 0.076 Uiso 1 calc . . GR
H56C H -0.0706 -0.0040 0.1442 0.076 Uiso 1 calc . . GR
C20 C 0.2317(2) -0.2255(4) 0.3710(2) 0.0469(12) Uani 1 d . . .
H20A H 0.2409 -0.1940 0.4068 0.070 Uiso 1 calc . . GR
H20B H 0.2313 -0.2981 0.3752 0.070 Uiso 1 calc . . GR
H20C H 0.1901 -0.2031 0.3517 0.070 Uiso 1 calc . . GR
C10 C 0.1287(3) -0.3472(4) 0.0505(3) 0.071(2) Uani 1 d . . .
H10A H 0.0975 -0.2953 0.0372 0.107 Uiso 1 calc . . GR
H10B H 0.1100 -0.4129 0.0407 0.107 Uiso 1 calc . . GR
H10C H 0.1666 -0.3384 0.0340 0.107 Uiso 1 calc . . GR
C6 C 0.1545(3) -0.3823(4) 0.2574(3) 0.0675(19) Uani 1 d . . .
H6A H 0.1977 -0.3957 0.2772 0.101 Uiso 1 calc . . GR
H6B H 0.1283 -0.4421 0.2577 0.101 Uiso 1 calc . . GR
H6C H 0.1359 -0.3273 0.2749 0.101 Uiso 1 calc . . GR
C60 C -0.0180(3) 0.3956(4) 0.1060(3) 0.075(2) Uani 1 d . . .
H60A H -0.0232 0.4251 0.1406 0.112 Uiso 1 calc . . GR
H60B H -0.0525 0.4184 0.0774 0.112 Uiso 1 calc . . GR
H60C H 0.0231 0.4161 0.0974 0.112 Uiso 1 calc . . GR
C1 C 0.3433(3) -0.4671(3) 0.2777(2) 0.0596(16) Uani 1 d . . .
H1A H 0.3062 -0.4287 0.2838 0.089 Uiso 1 calc . . GR
H1B H 0.3729 -0.4755 0.3121 0.089 Uiso 1 calc . . GR
H1C H 0.3294 -0.5327 0.2630 0.089 Uiso 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
Ce2 Ce4 4.1406(4) . ?
Ce2 N10 2.665(3) . ?
Ce2 N9 2.691(3) . ?
Ce2 N11 2.742(3) . ?
Ce2 N13 2.469(3) . ?
Ce2 N6 2.569(3) . ?
Ce2 N15 2.541(3) . ?
Ce2 N14 2.436(3) . ?
Ce2 N17 2.689(3) . ?
Ce2 C24 2.964(3) . ?
Ce2 C22 2.990(3) . ?
Ce3 Ce1 4.1051(3) . ?
Ce3 Ce4 4.1258(4) . ?
Ce3 N10 2.572(3) . ?
Ce3 N18 2.695(3) . ?
Ce3 N12 2.713(3) . ?
Ce3 N8 2.562(3) . ?
Ce3 N19 2.439(3) . ?
Ce3 N7 2.513(3) . ?
Ce3 N21 2.525(3) . ?
Ce3 N20 2.419(3) . ?
Ce1 N12 2.958(3) . ?
Ce1 N9 2.684(3) . ?
Ce1 N11 2.990(3) . ?
Ce1 N5 2.542(3) . ?
Ce1 N2 2.490(3) . ?
Ce1 N1 2.377(3) . ?
Ce1 N7 2.680(3) . ?
Ce1 N4 2.476(3) . ?
Ce1 N3 2.448(3) . ?
Ce4 N18 2.682(3) . ?
Ce4 N12 2.751(3) . ?
Ce4 N11 2.787(3) . ?
Ce4 N22 2.588(3) . ?
Ce4 N16 2.585(3) . ?
Ce4 N17 2.643(3) . ?
Ce4 N23 2.403(3) . ?
Ce4 C27 3.017(3) . ?
Ce4 C42 3.081(3) . ?
Ce4 C28 3.067(3) . ?
Ce4 C29 2.953(3) . ?
Ce4 N24 2.397(3) . ?
N10 N9 1.398(4) . ?
N10 C24 1.366(4) . ?
N18 N17 1.403(4) . ?
N18 C44 1.363(4) . ?
N12 N11 1.417(4) . ?
N12 C29 1.373(4) . ?
N9 C22 1.358(4) . ?
N11 C27 1.368(4) . ?
N13 N14 1.387(4) . ?
N13 C32 1.337(5) . ?
N6 N5 1.392(4) . ?
N6 C14 1.351(5) . ?
N5 C12 1.351(4) . ?
N2 N1 1.372(4) . ?
N2 C4 1.351(4) . ?
N15 N16 1.393(4) . ?
N15 C37 1.353(5) . ?
N22 N21 1.382(5) . ?
N22 C54 1.365(5) . ?
N14 C34 1.341(4) . ?
N1 C2 1.341(4) . ?
N8 N7 1.391(4) . ?
N8 C19 1.345(5) . ?
N19 N20 1.386(4) . ?
N19 C47 1.343(5) . ?
N16 C39 1.357(5) . ?
N17 C42 1.367(4) . ?
N7 C17 1.360(4) . ?
N21 C52 1.352(5) . ?
N4 N3 1.377(5) . ?
N4 C9 1.347(5) . ?
N20 C49 1.345(5) . ?
C24 C23 1.391(5) . ?
C24 C25 1.492(5) . ?
N23 N24 1.389(4) . ?
N23 C57 1.350(5) . ?
C22 C23 1.399(5) . ?
C22 C21 1.487(5) . ?
N3 C7 1.348(5) . ?
C17 C18 1.386(5) . ?
C17 C16 1.479(5) . ?
C27 C28 1.387(5) . ?
C27 C26 1.497(5) . ?
C42 C41 1.493(5) . ?
C42 C43 1.384(5) . ?
C28 C29 1.386(5) . ?
C29 C30 1.495(5) . ?
N24 C59 1.345(5) . ?
C47 C48 1.377(5) . ?
C47 C46 1.492(5) . ?
C2 C3 1.374(6) . ?
C2 C1 1.492(6) . ?
C18 C19 1.396(6) . ?
C37 C36 1.498(6) . ?
C37 C38 1.390(6) . ?
C49 C48 1.385(5) . ?
C49 C50 1.501(5) . ?
C34 C33 1.374(6) . ?
C34 C35 1.500(5) . ?
C32 C33 1.390(5) . ?
C32 C31 1.483(6) . ?
C39 C38 1.368(6) . ?
C39 C40 1.503(6) . ?
C52 C53 1.383(6) . ?
C52 C51 1.485(6) . ?
C12 C11 1.495(5) . ?
C12 C13 1.384(5) . ?
C19 C20 1.507(6) . ?
C44 C45 1.494(5) . ?
C44 C43 1.389(5) . ?
C3 C4 1.387(6) . ?
C14 C13 1.386(5) . ?
C14 C15 1.489(5) . ?
C54 C53 1.375(6) . ?
C54 C55 1.491(6) . ?
C4 C5 1.489(6) . ?
C7 C8 1.389(8) . ?
C7 C6 1.500(8) . ?
C57 C58 1.384(6) . ?
C57 C56 1.490(6) . ?
C58 C59 1.379(6) . ?
C59 C60 1.495(6) . ?
C9 C8 1.396(8) . ?
C9 C10 1.479(8) . ?

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
N10 Ce2 Ce4 84.84(6) . . ?
N10 Ce2 N9 30.25(8) . . ?
N10 Ce2 N11 76.63(8) . . ?
N10 Ce2 N17 73.54(8) . . ?
N10 Ce2 C24 27.44(8) . . ?
N10 Ce2 C22 45.80(9) . . ?
N9 Ce2 Ce4 101.34(6) . . ?
N9 Ce2 N11 74.17(8) . . ?
N9 Ce2 C24 46.28(8) . . ?
N9 Ce2 C22 27.01(8) . . ?
N11 Ce2 Ce4 41.92(5) . . ?
N11 Ce2 C24 103.64(9) . . ?
N11 Ce2 C22 99.80(9) . . ?
N13 Ce2 Ce4 149.98(6) . . ?
N13 Ce2 N10 108.68(9) . . ?
N13 Ce2 N9 103.27(9) . . ?
N13 Ce2 N11 165.33(9) . . ?
N13 Ce2 N6 89.55(9) . . ?
N13 Ce2 N15 103.00(10) . . ?
N13 Ce2 N17 118.16(9) . . ?
N13 Ce2 C24 83.54(9) . . ?
N13 Ce2 C22 76.33(9) . . ?
N6 Ce2 Ce4 113.12(7) . . ?
N6 Ce2 N10 105.53(8) . . ?
N6 Ce2 N9 75.77(8) . . ?
N6 Ce2 N11 75.80(9) . . ?
N6 Ce2 N17 151.46(9) . . ?
N6 Ce2 C24 117.16(9) . . ?
N6 Ce2 C22 73.74(9) . . ?
N15 Ce2 Ce4 56.64(7) . . ?
N15 Ce2 N10 140.78(9) . . ?
N15 Ce2 N9 152.69(9) . . ?
N15 Ce2 N11 78.52(9) . . ?
N15 Ce2 N6 97.12(9) . . ?
N15 Ce2 N17 71.39(9) . . ?
N15 Ce2 C24 145.30(9) . . ?
N15 Ce2 C22 170.80(9) . . ?
N14 Ce2 Ce4 119.22(7) . . ?
N14 Ce2 N10 103.07(9) . . ?
N14 Ce2 N9 115.21(9) . . ?
N14 Ce2 N11 161.07(9) . . ?
N14 Ce2 N13 32.83(9) . . ?
N14 Ce2 N6 121.65(9) . . ?
N14 Ce2 N15 91.14(9) . . ?
N14 Ce2 N17 85.40(9) . . ?
N14 Ce2 C24 75.96(9) . . ?
N14 Ce2 C22 92.84(9) . . ?
N17 Ce2 Ce4 38.64(6) . . ?
N17 Ce2 N9 102.22(8) . . ?
N17 Ce2 N11 76.31(8) . . ?
N17 Ce2 C24 75.52(9) . . ?
N17 Ce2 C22 117.20(9) . . ?
C24 Ce2 Ce4 101.66(7) . . ?
C24 Ce2 C22 43.89(9) . . ?
C22 Ce2 Ce4 127.48(6) . . ?
Ce1 Ce3 Ce4 84.962(7) . . ?
N10 Ce3 Ce1 60.27(6) . . ?
N10 Ce3 Ce4 86.29(6) . . ?
N10 Ce3 N18 72.48(8) . . ?
N10 Ce3 N12 79.07(8) . . ?
N18 Ce3 Ce1 108.57(6) . . ?
N18 Ce3 Ce4 39.78(6) . . ?
N18 Ce3 N12 76.49(8) . . ?
N12 Ce3 Ce1 46.04(5) . . ?
N12 Ce3 Ce4 41.31(5) . . ?
N8 Ce3 Ce1 53.08(7) . . ?
N8 Ce3 Ce4 113.36(7) . . ?
N8 Ce3 N10 106.54(9) . . ?
N8 Ce3 N18 152.63(9) . . ?
N8 Ce3 N12 76.51(9) . . ?
N19 Ce3 Ce1 142.72(7) . . ?
N19 Ce3 Ce4 125.47(7) . . ?
N19 Ce3 N10 97.19(9) . . ?
N19 Ce3 N18 89.53(9) . . ?
N19 Ce3 N12 166.03(9) . . ?
N19 Ce3 N8 117.39(10) . . ?
N19 Ce3 N7 110.93(10) . . ?
N19 Ce3 N21 100.27(10) . . ?
N7 Ce3 Ce1 39.22(7) . . ?
N7 Ce3 Ce4 122.67(7) . . ?
N7 Ce3 N10 76.86(9) . . ?
N7 Ce3 N18 144.99(9) . . ?
N7 Ce3 N12 81.53(9) . . ?
N7 Ce3 N8 31.79(9) . . ?
N7 Ce3 N21 125.38(9) . . ?
N21 Ce3 Ce1 115.58(7) . . ?
N21 Ce3 Ce4 56.87(8) . . ?
N21 Ce3 N10 142.78(10) . . ?
N21 Ce3 N18 75.05(9) . . ?
N21 Ce3 N12 76.08(9) . . ?
N21 Ce3 N8 94.11(9) . . ?
N20 Ce3 Ce1 121.02(7) . . ?
N20 Ce3 Ce4 153.91(7) . . ?
N20 Ce3 N10 107.78(9) . . ?
N20 Ce3 N18 122.61(9) . . ?
N20 Ce3 N12 160.72(9) . . ?
N20 Ce3 N8 84.23(10) . . ?
N20 Ce3 N19 33.16(9) . . ?
N20 Ce3 N7 82.57(10) . . ?
N20 Ce3 N21 104.77(10) . . ?
N12 Ce1 Ce3 41.31(6) . . ?
N12 Ce1 N11 27.56(8) . . ?
N9 Ce1 Ce3 57.23(6) . . ?
N9 Ce1 N12 77.75(8) . . ?
N9 Ce1 N11 70.31(8) . . ?
N11 Ce1 Ce3 60.47(5) . . ?
N5 Ce1 Ce3 119.35(6) . . ?
N5 Ce1 N12 98.56(8) . . ?
N5 Ce1 N9 74.25(9) . . ?
N5 Ce1 N11 71.00(8) . . ?
N5 Ce1 N7 144.03(9) . . ?
N2 Ce1 Ce3 125.92(7) . . ?
N2 Ce1 N12 166.54(9) . . ?
N2 Ce1 N9 90.91(9) . . ?
N2 Ce1 N11 152.63(9) . . ?
N2 Ce1 N5 85.08(10) . . ?
N2 Ce1 N7 95.03(9) . . ?
N1 Ce1 Ce3 118.37(8) . . ?
N1 Ce1 N12 148.18(9) . . ?
N1 Ce1 N9 113.84(10) . . ?
N1 Ce1 N11 174.66(9) . . ?
N1 Ce1 N5 112.99(10) . . ?
N1 Ce1 N2 32.63(10) . . ?
N1 Ce1 N7 82.02(10) . . ?
N1 Ce1 N4 95.08(10) . . ?
N1 Ce1 N3 81.06(11) . . ?
N7 Ce1 Ce3 36.36(6) . . ?
N7 Ce1 N12 74.38(8) . . ?
N7 Ce1 N9 69.78(8) . . ?
N7 Ce1 N11 96.72(8) . . ?
N4 Ce1 Ce3 119.22(8) . . ?
N4 Ce1 N12 83.43(9) . . ?
N4 Ce1 N9 148.97(10) . . ?
N4 Ce1 N11 81.59(9) . . ?
N4 Ce1 N5 84.57(11) . . ?
N4 Ce1 N2 109.88(10) . . ?
N4 Ce1 N7 128.13(11) . . ?
N3 Ce1 Ce3 101.10(8) . . ?
N3 Ce1 N12 80.99(9) . . ?
N3 Ce1 N9 157.34(9) . . ?
N3 Ce1 N11 93.97(9) . . ?
N3 Ce1 N5 117.00(11) . . ?
N3 Ce1 N2 109.02(10) . . ?
N3 Ce1 N7 97.03(11) . . ?
N3 Ce1 N4 32.47(12) . . ?
N18 Ce4 N12 76.06(8) . . ?
N18 Ce4 N11 83.11(8) . . ?
N18 Ce4 C27 109.97(9) . . ?
N18 Ce4 C42 44.84(9) . . ?
N18 Ce4 C28 121.00(9) . . ?
N18 Ce4 C29 100.11(9) . . ?
N12 Ce4 N11 29.65(8) . . ?
N12 Ce4 C27 45.37(9) . . ?
N12 Ce4 C42 111.12(9) . . ?
N12 Ce4 C28 45.11(9) . . ?
N12 Ce4 C29 27.55(8) . . ?
N11 Ce4 C27 26.89(8) . . ?
N11 Ce4 C42 99.93(9) . . ?
N11 Ce4 C28 44.94(9) . . ?
N11 Ce4 C29 45.96(9) . . ?
N22 Ce4 N18 73.62(9) . . ?
N22 Ce4 N12 78.77(9) . . ?
N22 Ce4 N11 108.36(9) . . ?
N22 Ce4 N17 103.99(9) . . ?
N22 Ce4 C27 116.49(10) . . ?
N22 Ce4 C42 107.11(10) . . ?
N22 Ce4 C28 95.23(10) . . ?
N22 Ce4 C29 72.84(10) . . ?
N16 Ce4 N18 107.34(9) . . ?
N16 Ce4 N12 103.95(9) . . ?
N16 Ce4 N11 74.37(9) . . ?
N16 Ce4 N22 177.25(9) . . ?
N16 Ce4 N17 76.86(9) . . ?
N16 Ce4 C27 65.76(10) . . ?
N16 Ce4 C42 72.46(10) . . ?
N16 Ce4 C28 86.48(10) . . ?
N16 Ce4 C29 109.34(10) . . ?
N17 Ce4 N18 30.53(9) . . ?
N17 Ce4 N12 84.91(8) . . ?
N17 Ce4 N11 76.29(8) . . ?
N17 Ce4 C27 99.02(9) . . ?
N17 Ce4 C42 26.24(8) . . ?
N17 Ce4 C28 121.22(9) . . ?
N17 Ce4 C29 112.46(9) . . ?
N23 Ce4 N18 151.64(10) . . ?
N23 Ce4 N12 119.79(9) . . ?
N23 Ce4 N11 122.76(9) . . ?
N23 Ce4 N22 86.08(11) . . ?
N23 Ce4 N16 92.11(11) . . ?
N23 Ce4 N17 154.98(10) . . ?
N23 Ce4 C27 96.65(10) . . ?
N23 Ce4 C42 129.00(10) . . ?
N23 Ce4 C28 79.65(10) . . ?
N23 Ce4 C29 92.31(10) . . ?
C27 Ce4 C42 118.13(10) . . ?
C27 Ce4 C28 26.33(10) . . ?
C28 Ce4 C42 143.72(10) . . ?
C29 Ce4 C27 43.69(10) . . ?
C29 Ce4 C42 138.66(9) . . ?
C29 Ce4 C28 26.53(10) . . ?
N24 Ce4 N18 124.88(9) . . ?
N24 Ce4 N12 152.65(10) . . ?
N24 Ce4 N11 150.58(10) . . ?
N24 Ce4 N22 90.12(11) . . ?
N24 Ce4 N16 87.23(11) . . ?
N24 Ce4 N17 122.21(10) . . ?
N24 Ce4 N23 33.64(10) . . ?
N24 Ce4 C27 124.13(10) . . ?
N24 Ce4 C42 95.98(10) . . ?
N24 Ce4 C28 112.53(10) . . ?
N24 Ce4 C29 125.20(10) . . ?
Ce3 N10 Ce2 121.34(10) . . ?
N9 N10 Ce2 75.90(16) . . ?
N9 N10 Ce3 119.68(18) . . ?
C24 N10 Ce2 88.53(19) . . ?
C24 N10 Ce3 127.8(2) . . ?
C24 N10 N9 108.0(3) . . ?
Ce4 N18 Ce3 100.22(9) . . ?
N17 N18 Ce3 128.07(19) . . ?
N17 N18 Ce4 73.17(16) . . ?
C44 N18 Ce3 124.0(2) . . ?
C44 N18 Ce4 96.7(2) . . ?
C44 N18 N17 107.9(3) . . ?
Ce3 N12 Ce1 92.65(8) . . ?
Ce3 N12 Ce4 98.07(8) . . ?
Ce4 N12 Ce1 153.64(11) . . ?
N11 N12 Ce3 124.21(18) . . ?
N11 N12 Ce1 77.46(15) . . ?
N11 N12 Ce4 76.59(15) . . ?
C29 N12 Ce3 127.8(2) . . ?
C29 N12 Ce1 107.71(18) . . ?
C29 N12 Ce4 84.47(18) . . ?
C29 N12 N11 107.2(3) . . ?
Ce1 N9 Ce2 106.89(9) . . ?
N10 N9 Ce2 73.85(15) . . ?
N10 N9 Ce1 120.72(18) . . ?
C22 N9 Ce2 88.86(19) . . ?
C22 N9 Ce1 131.8(2) . . ?
C22 N9 N10 107.4(3) . . ?
Ce2 N11 Ce1 97.68(8) . . ?
Ce2 N11 Ce4 96.99(8) . . ?
Ce4 N11 Ce1 148.40(11) . . ?
N12 N11 Ce2 126.24(19) . . ?
N12 N11 Ce1 74.98(15) . . ?
N12 N11 Ce4 73.76(15) . . ?
C27 N11 Ce2 125.5(2) . . ?
C27 N11 Ce1 107.58(19) . . ?
C27 N11 Ce4 85.96(18) . . ?
C27 N11 N12 106.9(3) . . ?
N14 N13 Ce2 72.30(17) . . ?
C32 N13 Ce2 163.2(2) . . ?
C32 N13 N14 108.1(3) . . ?
N5 N6 Ce2 120.2(2) . . ?
C14 N6 Ce2 132.4(2) . . ?
C14 N6 N5 107.3(3) . . ?
N6 N5 Ce1 129.7(2) . . ?
C12 N5 Ce1 122.4(2) . . ?
C12 N5 N6 107.6(3) . . ?
N1 N2 Ce1 69.12(17) . . ?
C4 N2 Ce1 176.6(3) . . ?
C4 N2 N1 107.8(3) . . ?
N16 N15 Ce2 124.0(2) . . ?
C37 N15 Ce2 127.6(3) . . ?
C37 N15 N16 107.8(3) . . ?
N21 N22 Ce4 118.4(2) . . ?
C54 N22 Ce4 135.4(3) . . ?
C54 N22 N21 106.1(3) . . ?
N13 N14 Ce2 74.87(16) . . ?
C34 N14 Ce2 164.0(2) . . ?
C34 N14 N13 107.5(3) . . ?
N2 N1 Ce1 78.25(17) . . ?
C2 N1 Ce1 173.3(3) . . ?
C2 N1 N2 108.3(3) . . ?
N7 N8 Ce3 72.14(16) . . ?
C19 N8 Ce3 140.9(3) . . ?
C19 N8 N7 107.1(3) . . ?
N20 N19 Ce3 72.61(18) . . ?
C47 N19 Ce3 178.5(3) . . ?
C47 N19 N20 107.6(3) . . ?
N15 N16 Ce4 118.2(2) . . ?
C39 N16 Ce4 133.4(3) . . ?
C39 N16 N15 106.6(3) . . ?
Ce4 N17 Ce2 101.91(9) . . ?
N18 N17 Ce2 123.80(18) . . ?
N18 N17 Ce4 76.30(16) . . ?
C42 N17 Ce2 128.7(2) . . ?
C42 N17 Ce4 95.1(2) . . ?
C42 N17 N18 107.1(3) . . ?
Ce3 N7 Ce1 104.42(10) . . ?
N8 N7 Ce3 76.07(17) . . ?
N8 N7 Ce1 102.9(2) . . ?
C17 N7 Ce3 139.2(2) . . ?
C17 N7 Ce1 113.4(2) . . ?
C17 N7 N8 108.5(3) . . ?
N22 N21 Ce3 125.8(2) . . ?
C52 N21 Ce3 124.6(3) . . ?
C52 N21 N22 108.9(3) . . ?
N3 N4 Ce1 72.62(19) . . ?
C9 N4 Ce1 175.5(3) . . ?
C9 N4 N3 108.5(4) . . ?
N19 N20 Ce3 74.22(18) . . ?
C49 N20 Ce3 177.1(3) . . ?
C49 N20 N19 108.1(3) . . ?
N10 C24 Ce2 64.03(17) . . ?
N10 C24 C23 109.2(3) . . ?
N10 C24 C25 122.9(3) . . ?
C23 C24 Ce2 84.9(2) . . ?
C23 C24 C25 127.9(3) . . ?
C25 C24 Ce2 116.3(2) . . ?
N24 N23 Ce4 72.94(18) . . ?
C57 N23 Ce4 179.0(3) . . ?
C57 N23 N24 107.8(3) . . ?
N9 C22 Ce2 64.14(17) . . ?
N9 C22 C23 109.7(3) . . ?
N9 C22 C21 122.5(3) . . ?
C23 C22 Ce2 83.7(2) . . ?
C23 C22 C21 127.7(3) . . ?
C21 C22 Ce2 118.8(2) . . ?
C24 C23 C22 105.8(3) . . ?
N4 N3 Ce1 74.91(19) . . ?
C7 N3 Ce1 173.8(3) . . ?
C7 N3 N4 109.0(4) . . ?
N7 C17 C18 108.6(3) . . ?
N7 C17 C16 121.5(3) . . ?
C18 C17 C16 129.9(3) . . ?
N11 C27 Ce4 67.15(17) . . ?
N11 C27 C28 109.7(3) . . ?
N11 C27 C26 123.3(3) . . ?
C28 C27 Ce4 78.9(2) . . ?
C28 C27 C26 126.6(3) . . ?
C26 C27 Ce4 125.3(2) . . ?
N17 C42 Ce4 58.68(17) . . ?
N17 C42 C41 125.0(3) . . ?
N17 C42 C43 109.3(3) . . ?
C41 C42 Ce4 119.1(2) . . ?
C43 C42 Ce4 89.1(2) . . ?
C43 C42 C41 125.7(3) . . ?
C27 C28 Ce4 74.81(19) . . ?
C29 C28 Ce4 72.16(18) . . ?
C29 C28 C27 106.5(3) . . ?
N12 C29 Ce4 67.98(17) . . ?
N12 C29 C28 109.3(3) . . ?
N12 C29 C30 123.7(3) . . ?
C28 C29 Ce4 81.3(2) . . ?
C28 C29 C30 126.9(3) . . ?
C30 C29 Ce4 119.6(2) . . ?
N23 N24 Ce4 73.42(18) . . ?
C59 N24 Ce4 177.8(4) . . ?
C59 N24 N23 107.8(3) . . ?
N19 C47 C48 109.4(3) . . ?
N19 C47 C46 121.0(3) . . ?
C48 C47 C46 129.6(4) . . ?
N1 C2 C3 109.1(4) . . ?
N1 C2 C1 120.0(4) . . ?
C3 C2 C1 130.8(4) . . ?
C17 C18 C19 105.8(3) . . ?
N15 C37 C36 123.0(3) . . ?
N15 C37 C38 109.4(4) . . ?
C38 C37 C36 127.4(4) . . ?
N20 C49 C48 108.7(3) . . ?
N20 C49 C50 121.5(4) . . ?
C48 C49 C50 129.8(4) . . ?
N14 C34 C33 109.6(3) . . ?
N14 C34 C35 121.3(4) . . ?
C33 C34 C35 129.0(4) . . ?
N13 C32 C33 108.9(3) . . ?
N13 C32 C31 121.6(4) . . ?
C33 C32 C31 129.5(4) . . ?
N16 C39 C38 110.6(3) . . ?
N16 C39 C40 122.4(4) . . ?
C38 C39 C40 126.9(4) . . ?
N21 C52 C53 109.0(4) . . ?
N21 C52 C51 122.4(3) . . ?
C53 C52 C51 128.6(4) . . ?
N5 C12 C11 122.5(3) . . ?
N5 C12 C13 109.8(3) . . ?
C13 C12 C11 127.7(3) . . ?
N8 C19 C18 109.9(3) . . ?
N8 C19 C20 119.9(4) . . ?
C18 C19 C20 130.2(4) . . ?
N18 C44 C45 124.2(3) . . ?
N18 C44 C43 108.9(3) . . ?
C43 C44 C45 126.7(3) . . ?
C2 C3 C4 106.2(3) . . ?
C47 C48 C49 106.2(4) . . ?
C42 C43 C44 106.7(3) . . ?
C34 C33 C32 105.9(3) . . ?
N6 C14 C13 110.0(3) . . ?
N6 C14 C15 122.3(3) . . ?
C13 C14 C15 127.6(4) . . ?
N22 C54 C53 110.3(4) . . ?
N22 C54 C55 122.1(4) . . ?
C53 C54 C55 127.6(4) . . ?
N2 C4 C3 108.5(4) . . ?
N2 C4 C5 122.3(4) . . ?
C3 C4 C5 129.2(4) . . ?
C12 C13 C14 105.3(3) . . ?
C54 C53 C52 105.7(4) . . ?
C39 C38 C37 105.5(4) . . ?
N3 C7 C8 107.6(5) . . ?
N3 C7 C6 120.9(5) . . ?
C8 C7 C6 131.5(4) . . ?
N23 C57 C58 108.8(4) . . ?
N23 C57 C56 120.7(4) . . ?
C58 C57 C56 130.5(4) . . ?
C59 C58 C57 106.5(4) . . ?
N24 C59 C58 109.1(4) . . ?
N24 C59 C60 120.9(4) . . ?
C58 C59 C60 130.0(4) . . ?
N4 C9 C8 107.7(5) . . ?
N4 C9 C10 121.4(5) . . ?
C8 C9 C10 130.9(5) . . ?
C7 C8 C9 107.2(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
