# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_5aPr
_database_code_depnum_ccdc_archive 'CCDC 1523028'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_audit_creation_date             2016-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C65 H87 N18 O6 Pr3, 2(C4 H8 O)'
_chemical_formula_sum            'C73 H103 N18 O8 Pr3'
_chemical_formula_weight         1783.46
_chemical_absolute_configuration ad
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   16.1890(3)
_cell_length_b                   20.1148(4)
_cell_length_c                   23.3716(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7610.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0643 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.9292.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            111020
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.34
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                16734
_reflns_number_total             18228
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         18228
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0159P)²+10.0056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0578
_refine_special_details          
'ISOR command used on NPD carbon atoms. one THF molecule within the lattice left isotropic.'
_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
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C65(H65A,H65B), C62(H62A,H62B), C60(H60A,H60B), C64(H64A,
 H64B), C58(H58A,H58B), C71(H71A,H71B), C59(H59A,H59B), C73(H73A,H73B),
 C63(H63A,H63B), C70(H70A,H70B), C69(H69A,H69B), C68(H68A,H68B), C72(H72A,H72B),
  C66(H66A,H66B), C67(H67A,H67B)
3.b Me refined with riding coordinates:
 C53(H53A,H53B,H53C)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C7(H7), C25(H25), C9(H9), C35(H35), C26(H26), C23(H23),
 C45(H45), C40(H40), C24(H24), C8(H8), C30(H30), C55(H55), C19(H19), C14(H14),
 C50(H50)
3.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C), C16(H16A,H16B,
 H16C), C57(H57A,H57B,H57C), C38(H38A,H38B,H38C), C43(H43A,H43B,H43C), C5(H5A,
 H5B,H5C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C42(H42A,H42B,H42C),
 C37(H37A,H37B,H37C), C52(H52A,H52B,H52C), C12(H12A,H12B,H12C), C28(H28A,H28B,
 H28C), C48(H48A,H48B,H48C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_special_details      
;
The structure was solved using Patterson Methods, followed by a Tangent Expansion (ShelXS). RE = 0.1, Nqual =  -1, Ralpha = 0.027
;
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
_atom_site_refinement_flags_adp
Pr3 Pr 0.073205(11) 0.702693(10) 0.165051(8) 0.01316(4) Uani 1 d . . . .
Pr2 Pr 0.248304(11) 0.692116(8) 0.283667(8) 0.01104(4) Uani 1 d . . . .
Pr1 Pr 0.444954(11) 0.799757(9) 0.314718(8) 0.01226(4) Uani 1 d . . . .
O3 O 0.29632(13) 0.79406(11) 0.32595(10) 0.0134(5) Uani 1 d . . . .
O1 O 0.38454(15) 0.71736(11) 0.25134(11) 0.0143(5) Uani 1 d . . . .
C6 C 0.4197(2) 0.68872(16) 0.20308(14) 0.0123(7) Uani 1 d . . . U
N15 N 0.09263(19) 0.80695(17) 0.11260(13) 0.0222(7) Uani 1 d . . . .
N2 N 0.51085(16) 0.69445(15) 0.20731(12) 0.0151(6) Uani 1 d . . . .
N1 N 0.54650(19) 0.72076(14) 0.25505(13) 0.0157(6) Uani 1 d . . . .
N6 N 0.00469(17) 0.81248(15) 0.27280(12) 0.0151(6) Uani 1 d . . . .
C27 C 0.2413(2) 0.84198(15) 0.34608(15) 0.0126(7) Uani 1 d . . . .
C10 C 0.3202(2) 0.70559(18) 0.12366(15) 0.0137(7) Uani 1 d . . . .
H10 H 0.3020 0.7283 0.0904 0.016 Uiso 1 calc . . R .
N5 N -0.02467(17) 0.78606(14) 0.22291(13) 0.0160(6) Uani 1 d . . . .
O4 O 0.12352(16) 0.74844(12) 0.25622(11) 0.0149(6) Uani 1 d . . . .
O2 O 0.21448(14) 0.66962(11) 0.18659(11) 0.0133(5) Uani 1 d . . . .
N4 N 0.14242(19) 0.60245(15) 0.10433(13) 0.0155(6) Uani 1 d . . . .
N17 N -0.04136(19) 0.68155(14) 0.10036(14) 0.0182(7) Uani 1 d . . . .
C29 C 0.2539(3) 0.93718(16) 0.41797(15) 0.0174(7) Uani 1 d . . . .
N3 N 0.22596(18) 0.61289(14) 0.09948(13) 0.0134(6) Uani 1 d . . . .
C13 C 0.2572(2) 0.58301(16) 0.05220(15) 0.0169(7) Uani 1 d . . . .
C3 C 0.6432(2) 0.69190(19) 0.19123(17) 0.0205(8) Uani 1 d . . . .
H3 H 0.6958 0.6854 0.1740 0.025 Uiso 1 calc . . R .
C7 C 0.3955(2) 0.61582(16) 0.20164(15) 0.0137(7) Uani 1 d . . . .
H7 H 0.4301 0.5838 0.2195 0.016 Uiso 1 calc . . R .
C22 C 0.09433(18) 0.80316(18) 0.28665(15) 0.0137(6) Uani 1 d . . . .
N7 N 0.28578(18) 0.88584(14) 0.38754(13) 0.0139(6) Uani 1 d . . . .
N18 N -0.0638(2) 0.64519(14) 0.14788(13) 0.0174(7) Uani 1 d . . . .
C15 C 0.1225(2) 0.56524(17) 0.05869(17) 0.0169(8) Uani 1 d . . . .
C25 C 0.1724(2) 0.80574(18) 0.37718(15) 0.0139(7) Uani 1 d . . . .
H25 H 0.1781 0.7957 0.4167 0.017 Uiso 1 calc . . R .
C4 C 0.5678(2) 0.67612(16) 0.16792(16) 0.0175(7) Uani 1 d . . . .
N13 N 0.2493(2) 0.57578(13) 0.31283(13) 0.0167(6) Uani 1 d . . . .
C46 C 0.1831(3) 0.5611(2) 0.39384(18) 0.0217(9) Uani 1 d . . . .
C9 C 0.3269(2) 0.59623(16) 0.17581(15) 0.0135(7) Uani 1 d . . . .
H9 H 0.3125 0.5505 0.1755 0.016 Uiso 1 calc . . R .
N14 N 0.2061(2) 0.60749(15) 0.35583(14) 0.0179(7) Uani 1 d . . . .
O5 O 0.37882(16) 0.68506(12) 0.36746(11) 0.0169(5) Uani 1 d . . . .
N10 N 0.56966(19) 0.83185(14) 0.36911(14) 0.0174(7) Uani 1 d . . . .
N9 N 0.5442(2) 0.77363(15) 0.39465(14) 0.0186(7) Uani 1 d . . . .
N16 N 0.1300(2) 0.75841(15) 0.08012(15) 0.0206(7) Uani 1 d . . . .
C61 C 0.3546(3) 0.6960(2) 0.42702(16) 0.0244(8) Uani 1 d . . . .
H61A H 0.2947 0.7058 0.4294 0.029 Uiso 1 calc . . R .
H61B H 0.3853 0.7342 0.4432 0.029 Uiso 1 calc . . R .
O6 O 0.06729(17) 0.61519(12) 0.24683(11) 0.0214(6) Uani 1 d . . . .
N12 N 0.43948(19) 0.90582(14) 0.26337(13) 0.0169(6) Uani 1 d . . . .
N11 N 0.48239(19) 0.86294(15) 0.22805(14) 0.0185(7) Uani 1 d . . . .
C35 C 0.6615(2) 0.8056(2) 0.43612(16) 0.0241(8) Uani 1 d . . . .
H35 H 0.7081 0.8073 0.4608 0.029 Uiso 1 calc . . R .
N8 N 0.37022(19) 0.88524(14) 0.38821(13) 0.0144(6) Uani 1 d . . . .
C36 C 0.6406(2) 0.85114(19) 0.39386(18) 0.0203(8) Uani 1 d . . . .
C33 C 0.5932(3) 0.6957(3) 0.47090(19) 0.0377(11) Uani 1 d . . . .
H33A H 0.5566 0.7044 0.5035 0.057 Uiso 1 calc . . GR .
H33B H 0.6480 0.6830 0.4850 0.057 Uiso 1 calc . . GR .
H33C H 0.5703 0.6595 0.4477 0.057 Uiso 1 calc . . GR .
C56 C -0.1379(2) 0.61731(19) 0.13682(18) 0.0198(8) Uani 1 d . . . .
C17 C -0.1524(2) 0.7958(2) 0.16552(19) 0.0288(9) Uani 1 d . . . .
H17A H -0.1598 0.7475 0.1628 0.043 Uiso 1 calc . . GR .
H17B H -0.1258 0.8122 0.1306 0.043 Uiso 1 calc . . GR .
H17C H -0.2064 0.8172 0.1700 0.043 Uiso 1 calc . . GR .
C26 C 0.2096(2) 0.88234(16) 0.29655(15) 0.0149(8) Uani 1 d . . . .
H26 H 0.2384 0.9213 0.2851 0.018 Uiso 1 calc . . R .
C41 C 0.4392(3) 0.96609(17) 0.23955(18) 0.0217(8) Uani 1 d . . . .
C31 C 0.3910(2) 0.93761(17) 0.42063(16) 0.0165(8) Uani 1 d . . . .
C32 C 0.4788(2) 0.9553(2) 0.4329(2) 0.0264(10) Uani 1 d . . . .
H32A H 0.5071 0.9169 0.4496 0.040 Uiso 1 calc . . GR .
H32B H 0.4806 0.9926 0.4598 0.040 Uiso 1 calc . . GR .
H32C H 0.5064 0.9680 0.3972 0.040 Uiso 1 calc . . GR .
C23 C 0.1418(2) 0.86418(17) 0.26872(16) 0.0151(8) Uani 1 d . . . .
H23 H 0.1230 0.8899 0.2372 0.018 Uiso 1 calc . . R .
C44 C 0.2518(2) 0.51040(16) 0.32478(16) 0.0175(7) Uani 1 d . . . .
C16 C 0.0358(2) 0.54340(19) 0.04821(18) 0.0221(9) Uani 1 d . . . .
H16A H 0.0019 0.5536 0.0818 0.033 Uiso 1 calc . . GR .
H16B H 0.0349 0.4954 0.0411 0.033 Uiso 1 calc . . GR .
H16C H 0.0137 0.5668 0.0148 0.033 Uiso 1 calc . . GR .
C18 C -0.0994(2) 0.81176(18) 0.21617(17) 0.0191(8) Uani 1 d . . . .
C51 C 0.1433(3) 0.78312(19) 0.02764(17) 0.0230(9) Uani 1 d . . . .
C45 C 0.2112(2) 0.49881(18) 0.37571(18) 0.0217(9) Uani 1 d . . . .
H45 H 0.2039 0.4573 0.3945 0.026 Uiso 1 calc . . R .
C65 C 0.0065(3) 0.6267(2) 0.2911(2) 0.0276(10) Uani 1 d . . . .
H65A H -0.0384 0.6555 0.2764 0.033 Uiso 1 calc . . R .
H65B H 0.0323 0.6490 0.3243 0.033 Uiso 1 calc . . R .
C57 C -0.1816(3) 0.5753(2) 0.1804(2) 0.0310(10) Uani 1 d . . . .
H57A H -0.1455 0.5387 0.1923 0.047 Uiso 1 calc . . GR .
H57B H -0.2323 0.5572 0.1637 0.047 Uiso 1 calc . . GR .
H57C H -0.1956 0.6026 0.2138 0.047 Uiso 1 calc . . GR .
C40 C 0.4825(2) 0.96318(19) 0.18799(19) 0.0251(9) Uani 1 d . . . .
H40 H 0.4920 0.9986 0.1619 0.030 Uiso 1 calc . . R .
C24 C 0.1042(2) 0.78797(16) 0.34977(15) 0.0139(7) Uani 1 d . . . .
H24 H 0.0613 0.7656 0.3698 0.017 Uiso 1 calc . . R .
C8 C 0.3880(2) 0.72485(17) 0.15024(15) 0.0142(7) Uani 1 d . . . .
H8 H 0.4177 0.7621 0.1361 0.017 Uiso 1 calc . . R .
C11 C 0.2714(2) 0.64663(16) 0.14669(16) 0.0132(7) Uani 1 d . . . .
C62 C 0.0666(3) 0.54617(18) 0.23196(18) 0.0272(9) Uani 1 d . . . .
H62A H 0.1237 0.5296 0.2271 0.033 Uiso 1 calc . . R .
H62B H 0.0362 0.5393 0.1957 0.033 Uiso 1 calc . . R .
C30 C 0.3212(2) 0.97104(18) 0.43990(17) 0.0194(8) Uani 1 d . . . .
H30 H 0.3200 1.0095 0.4635 0.023 Uiso 1 calc . . R .
C54 C -0.1008(2) 0.67660(18) 0.06085(17) 0.0214(9) Uani 1 d . . . .
C55 C -0.1637(2) 0.63619(19) 0.08225(18) 0.0230(9) Uani 1 d . . . .
H55 H -0.2136 0.6241 0.0636 0.028 Uiso 1 calc . . R .
C34 C 0.6004(3) 0.7572(2) 0.43510(18) 0.0252(9) Uani 1 d . . . .
C19 C -0.1175(2) 0.85442(18) 0.26195(18) 0.0220(9) Uani 1 d . . . .
H19 H -0.1675 0.8782 0.2678 0.026 Uiso 1 calc . . R .
C39 C 0.5088(2) 0.89759(18) 0.18275(18) 0.0208(8) Uani 1 d . . . .
C60 C 0.3745(3) 0.6333(2) 0.45991(19) 0.0303(10) Uani 1 d . . . .
H60A H 0.3241 0.6149 0.4779 0.036 Uiso 1 calc . . R .
H60B H 0.4156 0.6425 0.4903 0.036 Uiso 1 calc . . R .
O7 O 0.7606(3) 0.45805(19) 0.3291(2) 0.0731(13) Uani 1 d . . . .
C2 C 0.6280(2) 0.71902(18) 0.24433(18) 0.0211(9) Uani 1 d . . . .
C38 C 0.5577(3) 0.8652(2) 0.13544(19) 0.0310(10) Uani 1 d . . . .
H38A H 0.5901 0.8283 0.1511 0.047 Uiso 1 calc . . GR .
H38B H 0.5950 0.8980 0.1182 0.047 Uiso 1 calc . . GR .
H38C H 0.5198 0.8483 0.1062 0.047 Uiso 1 calc . . GR .
C43 C 0.2935(3) 0.46282(18) 0.2850(2) 0.0270(9) Uani 1 d . . . .
H43A H 0.2672 0.4651 0.2473 0.041 Uiso 1 calc . . GR .
H43B H 0.2887 0.4176 0.3001 0.041 Uiso 1 calc . . GR .
H43C H 0.3520 0.4746 0.2814 0.041 Uiso 1 calc . . GR .
C49 C 0.0838(3) 0.86101(19) 0.0803(2) 0.0321(11) Uani 1 d . . . .
C5 C 0.5471(3) 0.6444(2) 0.11246(18) 0.0282(10) Uani 1 d . . . .
H5A H 0.5047 0.6104 0.1185 0.042 Uiso 1 calc . . GR .
H5B H 0.5967 0.6238 0.0963 0.042 Uiso 1 calc . . GR .
H5C H 0.5261 0.6782 0.0860 0.042 Uiso 1 calc . . GR .
C20 C -0.0496(2) 0.85513(18) 0.29654(17) 0.0197(8) Uani 1 d . . . .
C21 C -0.0344(3) 0.8932(2) 0.35017(18) 0.0278(10) Uani 1 d . . . .
H21A H -0.0283 0.8621 0.3822 0.042 Uiso 1 calc . . GR .
H21B H -0.0811 0.9230 0.3575 0.042 Uiso 1 calc . . GR .
H21C H 0.0163 0.9194 0.3461 0.042 Uiso 1 calc . . GR .
C47 C 0.1348(3) 0.5797(2) 0.4457(2) 0.0348(11) Uani 1 d . . . .
H47A H 0.1662 0.5680 0.4800 0.052 Uiso 1 calc . . GR .
H47B H 0.0821 0.5558 0.4457 0.052 Uiso 1 calc . . GR .
H47C H 0.1243 0.6277 0.4454 0.052 Uiso 1 calc . . GR .
C42 C 0.3941(3) 1.02330(19) 0.2665(2) 0.0301(10) Uani 1 d . . . .
H42A H 0.3983 1.0201 0.3083 0.045 Uiso 1 calc . . GR .
H42B H 0.3358 1.0219 0.2553 0.045 Uiso 1 calc . . GR .
H42C H 0.4187 1.0652 0.2537 0.045 Uiso 1 calc . . GR .
C14 C 0.1921(2) 0.55271(18) 0.02549(17) 0.0195(8) Uani 1 d . . . .
H14 H 0.1940 0.5279 -0.0091 0.023 Uiso 1 calc . . R .
C37 C 0.6842(3) 0.9122(2) 0.3743(2) 0.0298(10) Uani 1 d . . . .
H37A H 0.6868 0.9443 0.4059 0.045 Uiso 1 calc . . GR .
H37B H 0.6542 0.9319 0.3421 0.045 Uiso 1 calc . . GR .
H37C H 0.7403 0.9007 0.3622 0.045 Uiso 1 calc . . GR .
C64 C -0.0272(3) 0.5605(2) 0.3083(2) 0.0373(12) Uani 1 d . . . .
H64A H -0.0244 0.5549 0.3503 0.045 Uiso 1 calc . . R .
H64B H -0.0855 0.5560 0.2961 0.045 Uiso 1 calc . . R .
O8 O 0.4321(3) 0.7572(2) 0.57283(19) 0.0779(15) Uani 1 d . . . .
C58 C 0.4334(3) 0.62798(17) 0.36595(17) 0.0198(8) Uani 1 d . . . .
H58A H 0.4918 0.6422 0.3692 0.024 Uiso 1 calc . . R .
H58B H 0.4265 0.6032 0.3297 0.024 Uiso 1 calc . . R .
C52 C 0.1790(3) 0.7401(2) -0.01888(19) 0.0325(11) Uani 1 d . . . .
H52A H 0.1965 0.6975 -0.0026 0.049 Uiso 1 calc . . GR .
H52B H 0.2267 0.7625 -0.0360 0.049 Uiso 1 calc . . GR .
H52C H 0.1370 0.7323 -0.0483 0.049 Uiso 1 calc . . GR .
C12 C 0.3472(2) 0.5866(2) 0.03613(18) 0.0224(9) Uani 1 d . . . .
H12A H 0.3806 0.5664 0.0665 0.034 Uiso 1 calc . . GR .
H12B H 0.3633 0.6332 0.0313 0.034 Uiso 1 calc . . GR .
H12C H 0.3561 0.5625 0.0002 0.034 Uiso 1 calc . . GR .
C71 C 0.3197(3) 0.8219(3) 0.6006(2) 0.0473(14) Uani 1 d . . . .
H71A H 0.3298 0.8565 0.6300 0.057 Uiso 1 calc . . R .
H71B H 0.2597 0.8127 0.5987 0.057 Uiso 1 calc . . R .
C28 C 0.1641(2) 0.95041(19) 0.42460(19) 0.0239(9) Uani 1 d . . . .
H28A H 0.1387 0.9144 0.4467 0.036 Uiso 1 calc . . GR .
H28B H 0.1382 0.9528 0.3868 0.036 Uiso 1 calc . . GR .
H28C H 0.1561 0.9927 0.4447 0.036 Uiso 1 calc . . GR .
C59 C 0.4093(3) 0.58503(18) 0.41639(18) 0.0240(9) Uani 1 d . . . .
H59A H 0.4580 0.5615 0.4320 0.029 Uiso 1 calc . . R .
H59B H 0.3672 0.5518 0.4051 0.029 Uiso 1 calc . . R .
C48 C 0.0433(4) 0.9223(2) 0.1027(2) 0.0543(16) Uani 1 d . . . .
H48A H -0.0096 0.9105 0.1204 0.082 Uiso 1 calc . . GR .
H48B H 0.0339 0.9535 0.0712 0.082 Uiso 1 calc . . GR .
H48C H 0.0792 0.9430 0.1314 0.082 Uiso 1 calc . . GR .
C53 C -0.0918(3) 0.7120(2) 0.00523(18) 0.0348(11) Uani 1 d . . . .
H53A H -0.0521 0.7485 0.0095 0.052 Uiso 1 calc . . R .
H53B H -0.1455 0.7300 -0.0065 0.052 Uiso 1 calc . . R .
H53C H -0.0719 0.6809 -0.0239 0.052 Uiso 1 calc . . R .
C1 C 0.6889(2) 0.7446(2) 0.2863(2) 0.0349(11) Uani 1 d . . . .
H1A H 0.6707 0.7334 0.3251 0.052 Uiso 1 calc . . GR .
H1B H 0.6932 0.7930 0.2826 0.052 Uiso 1 calc . . GR .
H1C H 0.7429 0.7244 0.2790 0.052 Uiso 1 calc . . GR .
C73 C 0.4368(4) 0.8177(3) 0.5435(3) 0.0564(16) Uani 1 d . . . .
H73A H 0.4566 0.8109 0.5038 0.068 Uiso 1 calc . . R .
H73B H 0.4747 0.8488 0.5632 0.068 Uiso 1 calc . . R .
C50 C 0.1160(3) 0.8486(2) 0.0264(2) 0.0357(12) Uani 1 d . . . .
H50 H 0.1188 0.8786 -0.0049 0.043 Uiso 1 calc . . R .
C63 C 0.0250(4) 0.5106(2) 0.2793(3) 0.0522(16) Uani 1 d . . . .
H63A H -0.0092 0.4738 0.2642 0.063 Uiso 1 calc . . R .
H63B H 0.0662 0.4920 0.3062 0.063 Uiso 1 calc . . R .
C70 C 0.3668(3) 0.7604(3) 0.6138(3) 0.0546(16) Uani 1 d . . . .
H70A H 0.3894 0.7623 0.6531 0.065 Uiso 1 calc . . R .
H70B H 0.3306 0.7209 0.6105 0.065 Uiso 1 calc . . R .
C69 C 0.7173(4) 0.4030(3) 0.3566(3) 0.0639(17) Uiso 1 d . . . .
H69A H 0.7553 0.3653 0.3634 0.077 Uiso 1 calc . . R .
H69B H 0.6709 0.3874 0.3324 0.077 Uiso 1 calc . . R .
C68 C 0.6852(6) 0.4309(4) 0.4132(4) 0.100(3) Uiso 1 d . . . U
H68A H 0.7173 0.4128 0.4458 0.120 Uiso 1 calc . . R .
H68B H 0.6262 0.4196 0.4187 0.120 Uiso 1 calc . . R .
C72 C 0.3518(5) 0.8434(3) 0.5438(3) 0.072(2) Uani 1 d . . . U
H72A H 0.3189 0.8239 0.5123 0.086 Uiso 1 calc . . R .
H72B H 0.3511 0.8925 0.5402 0.086 Uiso 1 calc . . R .
C66 C 0.7538(6) 0.5117(4) 0.3674(4) 0.101(3) Uiso 1 d . . . U
H66A H 0.8082 0.5182 0.3859 0.122 Uiso 1 calc . . R .
H66B H 0.7417 0.5523 0.3450 0.122 Uiso 1 calc . . R .
C67 C 0.6967(6) 0.5065(4) 0.4086(4) 0.107(3) Uiso 1 d . . . .
H67A H 0.6446 0.5287 0.3975 0.128 Uiso 1 calc . . R .
H67B H 0.7167 0.5256 0.4451 0.128 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr3 Pr2 3.9706(3) . ?
Pr3 N15 2.449(3) . ?
Pr3 N5 2.674(3) . ?
Pr3 O4 2.460(3) . ?
Pr3 O2 2.435(2) . ?
Pr3 N4 2.708(3) . ?
Pr3 N17 2.430(3) . ?
Pr3 N18 2.533(3) . ?
Pr3 N16 2.458(3) . ?
Pr3 O6 2.600(2) . ?
Pr2 Pr1 3.9179(3) . ?
Pr2 O3 2.405(2) . ?
Pr2 O1 2.386(2) . ?
Pr2 O4 2.403(2) . ?
Pr2 O2 2.377(3) . ?
Pr2 N13 2.437(3) . ?
Pr2 N14 2.492(3) . ?
Pr2 O5 2.884(3) . ?
Pr1 O3 2.423(2) . ?
Pr1 O1 2.429(2) . ?
Pr1 N1 2.678(3) . ?
Pr1 O5 2.826(2) . ?
Pr1 N10 2.471(3) . ?
Pr1 N9 2.520(3) . ?
Pr1 N12 2.449(3) . ?
Pr1 N11 2.467(3) . ?
Pr1 N8 2.715(3) . ?
O3 C27 1.394(4) . ?
O1 C6 1.388(4) . ?
C6 N2 1.484(4) . ?
C6 C7 1.518(5) . ?
C6 C8 1.522(5) . ?
N15 N16 1.377(4) . ?
N15 C49 1.332(5) . ?
N2 N1 1.363(4) . ?
N2 C4 1.355(4) . ?
N1 C2 1.344(5) . ?
N6 N5 1.367(4) . ?
N6 C22 1.499(4) . ?
N6 C20 1.348(5) . ?
C27 N7 1.495(4) . ?
C27 C25 1.519(5) . ?
C27 C26 1.504(5) . ?
C10 H10 0.9500 . ?
C10 C8 1.319(5) . ?
C10 C11 1.524(5) . ?
N5 C18 1.325(4) . ?
O4 C22 1.393(4) . ?
O2 C11 1.390(4) . ?
N4 N3 1.373(4) . ?
N4 C15 1.342(5) . ?
N17 N18 1.379(4) . ?
N17 C54 1.338(5) . ?
C29 N7 1.356(4) . ?
C29 C30 1.384(5) . ?
C29 C28 1.487(6) . ?
N3 C13 1.356(4) . ?
N3 C11 1.490(4) . ?
C13 C14 1.369(5) . ?
C13 C12 1.505(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C3 C2 1.378(5) . ?
C7 H7 0.9500 . ?
C7 C9 1.324(5) . ?
C22 C23 1.507(5) . ?
C22 C24 1.515(5) . ?
N7 N8 1.367(4) . ?
N18 C56 1.349(5) . ?
C15 C16 1.491(5) . ?
C15 C14 1.390(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.325(5) . ?
C4 C5 1.483(5) . ?
N13 N14 1.380(4) . ?
N13 C44 1.345(4) . ?
C46 N14 1.341(5) . ?
C46 C45 1.399(5) . ?
C46 C47 1.489(6) . ?
C9 H9 0.9500 . ?
C9 C11 1.517(5) . ?
O5 C61 1.463(4) . ?
O5 C58 1.450(4) . ?
N10 N9 1.377(4) . ?
N10 C36 1.343(5) . ?
N9 C34 1.353(5) . ?
N16 C51 1.341(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.512(6) . ?
O6 C65 1.446(5) . ?
O6 C62 1.431(4) . ?
N12 N11 1.381(4) . ?
N12 C41 1.334(5) . ?
N11 C39 1.338(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(6) . ?
C35 C34 1.389(6) . ?
N8 C31 1.341(4) . ?
C36 C37 1.488(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.497(6) . ?
C56 C57 1.501(6) . ?
C56 C55 1.395(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.497(5) . ?
C26 H26 0.9500 . ?
C26 C23 1.327(5) . ?
C41 C40 1.395(6) . ?
C41 C42 1.502(5) . ?
C31 C32 1.493(5) . ?
C31 C30 1.390(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C23 H23 0.9500 . ?
C44 C45 1.380(5) . ?
C44 C43 1.496(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.403(5) . ?
C51 C52 1.504(6) . ?
C51 C50 1.389(6) . ?
C45 H45 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.495(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.392(5) . ?
C24 H24 0.9500 . ?
C8 H8 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.479(6) . ?
C30 H30 0.9500 . ?
C54 C55 1.395(5) . ?
C54 C53 1.490(6) . ?
C55 H55 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.365(6) . ?
C39 C38 1.508(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.515(6) . ?
O7 C69 1.460(7) . ?
O7 C66 1.407(9) . ?
C2 C1 1.483(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C49 C48 1.491(6) . ?
C49 C50 1.386(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C20 C21 1.489(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C14 H14 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.477(6) . ?
O8 C73 1.401(7) . ?
O8 C70 1.427(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.513(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.485(7) . ?
C71 C72 1.490(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.470(9) . ?
C50 H50 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.529(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.535(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.339(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 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 Pr3 Pr2 107.68(7) . . ?
N15 Pr3 N5 78.01(10) . . ?
N15 Pr3 O4 94.06(9) . . ?
N15 Pr3 N4 108.79(10) . . ?
N15 Pr3 N18 115.09(10) . . ?
N15 Pr3 N16 32.58(10) . . ?
N15 Pr3 O6 162.22(9) . . ?
N5 Pr3 Pr2 95.95(6) . . ?
N5 Pr3 N4 167.67(9) . . ?
O4 Pr3 Pr2 34.80(6) . . ?
O4 Pr3 N5 61.55(8) . . ?
O4 Pr3 N4 126.54(9) . . ?
O4 Pr3 N18 126.72(9) . . ?
O4 Pr3 O6 68.20(8) . . ?
O2 Pr3 Pr2 33.93(6) . . ?
O2 Pr3 N15 102.52(9) . . ?
O2 Pr3 N5 128.57(9) . . ?
O2 Pr3 O4 67.17(8) . . ?
O2 Pr3 N4 61.07(9) . . ?
O2 Pr3 N18 136.93(8) . . ?
O2 Pr3 N16 86.58(10) . . ?
O2 Pr3 O6 72.40(8) . . ?
N4 Pr3 Pr2 91.75(7) . . ?
N17 Pr3 Pr2 165.88(7) . . ?
N17 Pr3 N15 86.36(10) . . ?
N17 Pr3 N5 88.40(10) . . ?
N17 Pr3 O4 148.99(9) . . ?
N17 Pr3 O2 142.91(9) . . ?
N17 Pr3 N4 81.92(10) . . ?
N17 Pr3 N18 32.16(10) . . ?
N17 Pr3 N16 82.10(11) . . ?
N17 Pr3 O6 108.10(9) . . ?
N18 Pr3 Pr2 135.33(7) . . ?
N18 Pr3 N5 81.23(9) . . ?
N18 Pr3 N4 86.52(9) . . ?
N18 Pr3 O6 77.01(9) . . ?
N16 Pr3 Pr2 108.75(8) . . ?
N16 Pr3 N5 110.12(10) . . ?
N16 Pr3 O4 113.91(10) . . ?
N16 Pr3 N4 76.21(10) . . ?
N16 Pr3 N18 114.05(10) . . ?
N16 Pr3 O6 156.37(10) . . ?
O6 Pr3 Pr2 58.45(6) . . ?
O6 Pr3 N5 91.77(9) . . ?
O6 Pr3 N4 84.06(9) . . ?
Pr1 Pr2 Pr3 132.830(6) . . ?
O3 Pr2 Pr3 118.16(5) . . ?
O3 Pr2 Pr1 35.92(5) . . ?
O3 Pr2 N13 134.54(9) . . ?
O3 Pr2 N14 113.13(9) . . ?
O3 Pr2 O5 61.72(7) . . ?
O1 Pr2 Pr3 115.31(6) . . ?
O1 Pr2 Pr1 35.90(6) . . ?
O1 Pr2 O3 69.51(8) . . ?
O1 Pr2 O4 126.31(8) . . ?
O1 Pr2 N13 106.66(9) . . ?
O1 Pr2 N14 127.81(9) . . ?
O1 Pr2 O5 63.15(8) . . ?
O4 Pr2 Pr3 35.74(6) . . ?
O4 Pr2 Pr1 118.16(6) . . ?
O4 Pr2 O3 88.82(8) . . ?
O4 Pr2 N13 122.20(10) . . ?
O4 Pr2 N14 105.81(10) . . ?
O4 Pr2 O5 145.10(8) . . ?
O2 Pr2 Pr3 34.86(6) . . ?
O2 Pr2 Pr1 117.98(6) . . ?
O2 Pr2 O3 128.96(8) . . ?
O2 Pr2 O1 87.21(8) . . ?
O2 Pr2 O4 68.99(8) . . ?
O2 Pr2 N13 94.92(9) . . ?
O2 Pr2 N14 116.93(9) . . ?
O2 Pr2 O5 143.83(7) . . ?
N13 Pr2 Pr3 104.57(8) . . ?
N13 Pr2 Pr1 118.25(8) . . ?
N13 Pr2 N14 32.50(10) . . ?
N13 Pr2 O5 75.99(9) . . ?
N14 Pr2 Pr3 108.28(7) . . ?
N14 Pr2 Pr1 118.35(7) . . ?
N14 Pr2 O5 72.99(9) . . ?
O5 Pr2 Pr3 178.45(5) . . ?
O5 Pr2 Pr1 46.07(5) . . ?
O3 Pr1 Pr2 35.62(5) . . ?
O3 Pr1 O1 68.52(8) . . ?
O3 Pr1 N1 129.64(8) . . ?
O3 Pr1 O5 62.48(7) . . ?
O3 Pr1 N10 140.15(9) . . ?
O3 Pr1 N9 122.90(9) . . ?
O3 Pr1 N12 93.35(9) . . ?
O3 Pr1 N11 110.93(9) . . ?
O3 Pr1 N8 61.24(8) . . ?
O1 Pr1 Pr2 35.17(6) . . ?
O1 Pr1 N1 61.62(9) . . ?
O1 Pr1 O5 63.66(8) . . ?
O1 Pr1 N10 145.18(9) . . ?
O1 Pr1 N9 124.52(9) . . ?
O1 Pr1 N12 106.32(9) . . ?
O1 Pr1 N11 87.12(9) . . ?
O1 Pr1 N8 129.69(9) . . ?
N1 Pr1 Pr2 94.27(6) . . ?
N1 Pr1 O5 88.58(8) . . ?
N1 Pr1 N8 168.18(9) . . ?
O5 Pr1 Pr2 47.30(5) . . ?
N10 Pr1 Pr2 154.60(7) . . ?
N10 Pr1 N1 85.49(10) . . ?
N10 Pr1 O5 107.36(9) . . ?
N10 Pr1 N9 32.02(9) . . ?
N10 Pr1 N8 82.71(9) . . ?
N9 Pr1 Pr2 122.71(7) . . ?
N9 Pr1 N1 82.57(10) . . ?
N9 Pr1 O5 75.41(9) . . ?
N9 Pr1 N8 86.98(10) . . ?
N12 Pr1 Pr2 111.17(7) . . ?
N12 Pr1 N1 106.49(10) . . ?
N12 Pr1 O5 155.64(9) . . ?
N12 Pr1 N10 93.10(10) . . ?
N12 Pr1 N9 124.61(10) . . ?
N12 Pr1 N11 32.63(10) . . ?
N12 Pr1 N8 75.06(10) . . ?
N11 Pr1 Pr2 109.40(7) . . ?
N11 Pr1 N1 74.18(9) . . ?
N11 Pr1 O5 150.66(9) . . ?
N11 Pr1 N10 95.00(10) . . ?
N11 Pr1 N9 124.02(10) . . ?
N11 Pr1 N8 107.62(9) . . ?
N8 Pr1 Pr2 96.03(6) . . ?
N8 Pr1 O5 94.14(8) . . ?
Pr2 O3 Pr1 108.46(9) . . ?
C27 O3 Pr2 121.45(18) . . ?
C27 O3 Pr1 129.66(19) . . ?
Pr2 O1 Pr1 108.93(9) . . ?
C6 O1 Pr2 123.21(19) . . ?
C6 O1 Pr1 127.9(2) . . ?
O1 C6 N2 108.7(3) . . ?
O1 C6 C7 108.3(3) . . ?
O1 C6 C8 108.9(3) . . ?
N2 C6 C7 109.4(3) . . ?
N2 C6 C8 110.6(3) . . ?
C7 C6 C8 110.9(3) . . ?
N16 N15 Pr3 74.0(2) . . ?
C49 N15 Pr3 165.7(3) . . ?
C49 N15 N16 108.3(3) . . ?
N1 N2 C6 120.4(3) . . ?
C4 N2 C6 127.7(3) . . ?
C4 N2 N1 111.9(3) . . ?
N2 N1 Pr1 113.4(2) . . ?
C2 N1 Pr1 135.7(2) . . ?
C2 N1 N2 104.7(3) . . ?
N5 N6 C22 118.2(3) . . ?
C20 N6 N5 111.8(3) . . ?
C20 N6 C22 128.5(3) . . ?
O3 C27 N7 108.6(3) . . ?
O3 C27 C25 107.4(3) . . ?
O3 C27 C26 109.4(3) . . ?
N7 C27 C25 109.1(3) . . ?
N7 C27 C26 110.2(3) . . ?
C26 C27 C25 112.1(3) . . ?
C8 C10 H10 120.2 . . ?
C8 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
N6 N5 Pr3 118.0(2) . . ?
C18 N5 Pr3 136.5(3) . . ?
C18 N5 N6 105.5(3) . . ?
Pr2 O4 Pr3 109.46(9) . . ?
C22 O4 Pr3 128.7(2) . . ?
C22 O4 Pr2 121.4(2) . . ?
Pr2 O2 Pr3 111.20(9) . . ?
C11 O2 Pr3 125.1(2) . . ?
C11 O2 Pr2 123.4(2) . . ?
N3 N4 Pr3 109.7(2) . . ?
C15 N4 Pr3 137.1(2) . . ?
C15 N4 N3 104.8(3) . . ?
N18 N17 Pr3 78.04(19) . . ?
C54 N17 Pr3 172.6(3) . . ?
C54 N17 N18 109.1(3) . . ?
N7 C29 C30 105.6(3) . . ?
N7 C29 C28 124.3(3) . . ?
C30 C29 C28 130.1(3) . . ?
N4 N3 C11 119.6(3) . . ?
C13 N3 N4 111.6(3) . . ?
C13 N3 C11 128.4(3) . . ?
N3 C13 C14 106.3(3) . . ?
N3 C13 C12 122.9(3) . . ?
C14 C13 C12 130.8(3) . . ?
C4 C3 H3 126.6 . . ?
C4 C3 C2 106.9(3) . . ?
C2 C3 H3 126.6 . . ?
C6 C7 H7 119.5 . . ?
C9 C7 C6 120.9(3) . . ?
C9 C7 H7 119.5 . . ?
N6 C22 C23 109.4(3) . . ?
N6 C22 C24 109.7(3) . . ?
O4 C22 N6 108.5(3) . . ?
O4 C22 C23 109.2(3) . . ?
O4 C22 C24 107.6(3) . . ?
C23 C22 C24 112.4(3) . . ?
C29 N7 C27 127.3(3) . . ?
C29 N7 N8 112.4(3) . . ?
N8 N7 C27 118.9(3) . . ?
N17 N18 Pr3 69.80(18) . . ?
C56 N18 Pr3 176.9(3) . . ?
C56 N18 N17 107.5(3) . . ?
N4 C15 C16 121.4(4) . . ?
N4 C15 C14 110.5(3) . . ?
C14 C15 C16 128.1(4) . . ?
C27 C25 H25 119.7 . . ?
C24 C25 C27 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
N2 C4 C3 105.8(3) . . ?
N2 C4 C5 123.8(3) . . ?
C3 C4 C5 130.3(3) . . ?
N14 N13 Pr2 75.91(17) . . ?
C44 N13 Pr2 175.5(3) . . ?
C44 N13 N14 108.4(3) . . ?
N14 C46 C45 109.4(4) . . ?
N14 C46 C47 120.7(4) . . ?
C45 C46 C47 130.0(4) . . ?
C7 C9 H9 119.9 . . ?
C7 C9 C11 120.2(3) . . ?
C11 C9 H9 119.9 . . ?
N13 N14 Pr2 71.58(17) . . ?
C46 N14 Pr2 178.9(3) . . ?
C46 N14 N13 107.6(3) . . ?
Pr1 O5 Pr2 86.63(7) . . ?
C61 O5 Pr2 116.2(2) . . ?
C61 O5 Pr1 113.2(2) . . ?
C58 O5 Pr2 118.0(2) . . ?
C58 O5 Pr1 113.9(2) . . ?
C58 O5 C61 107.8(3) . . ?
N9 N10 Pr1 75.92(19) . . ?
C36 N10 Pr1 174.5(3) . . ?
C36 N10 N9 108.3(3) . . ?
N10 N9 Pr1 72.06(19) . . ?
C34 N9 Pr1 176.3(3) . . ?
C34 N9 N10 108.1(3) . . ?
N15 N16 Pr3 73.4(2) . . ?
C51 N16 Pr3 165.5(3) . . ?
C51 N16 N15 108.2(3) . . ?
O5 C61 H61A 110.2 . . ?
O5 C61 H61B 110.2 . . ?
O5 C61 C60 107.5(3) . . ?
H61A C61 H61B 108.5 . . ?
C60 C61 H61A 110.2 . . ?
C60 C61 H61B 110.2 . . ?
C65 O6 Pr3 116.2(2) . . ?
C62 O6 Pr3 118.6(2) . . ?
C62 O6 C65 108.9(3) . . ?
N11 N12 Pr1 74.37(18) . . ?
C41 N12 Pr1 174.9(3) . . ?
C41 N12 N11 108.7(3) . . ?
N12 N11 Pr1 72.99(18) . . ?
C39 N11 Pr1 175.4(3) . . ?
C39 N11 N12 108.0(3) . . ?
C36 C35 H35 127.0 . . ?
C34 C35 H35 127.0 . . ?
C34 C35 C36 106.1(3) . . ?
N7 N8 Pr1 116.4(2) . . ?
C31 N8 Pr1 138.0(3) . . ?
C31 N8 N7 104.5(3) . . ?
N10 C36 C35 108.9(3) . . ?
N10 C36 C37 120.8(4) . . ?
C35 C36 C37 130.3(4) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
N18 C56 C57 121.6(4) . . ?
N18 C56 C55 109.2(3) . . ?
C55 C56 C57 129.2(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C27 C26 H26 119.6 . . ?
C23 C26 C27 120.7(3) . . ?
C23 C26 H26 119.6 . . ?
N12 C41 C40 108.7(3) . . ?
N12 C41 C42 121.5(4) . . ?
C40 C41 C42 129.7(4) . . ?
N8 C31 C32 122.3(3) . . ?
N8 C31 C30 111.0(3) . . ?
C30 C31 C32 126.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C23 H23 119.7 . . ?
C26 C23 C22 120.6(3) . . ?
C26 C23 H23 119.7 . . ?
N13 C44 C45 109.3(3) . . ?
N13 C44 C43 120.7(3) . . ?
C45 C44 C43 130.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C18 C17 122.3(3) . . ?
N5 C18 C19 109.8(3) . . ?
C19 C18 C17 127.9(3) . . ?
N16 C51 C52 120.6(4) . . ?
N16 C51 C50 108.6(4) . . ?
C50 C51 C52 130.7(4) . . ?
C46 C45 H45 127.3 . . ?
C44 C45 C46 105.4(3) . . ?
C44 C45 H45 127.3 . . ?
O6 C65 H65A 110.2 . . ?
O6 C65 H65B 110.2 . . ?
O6 C65 C64 107.3(3) . . ?
H65A C65 H65B 108.5 . . ?
C64 C65 H65A 110.2 . . ?
C64 C65 H65B 110.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 C40 H40 127.2 . . ?
C39 C40 C41 105.6(3) . . ?
C39 C40 H40 127.2 . . ?
C22 C24 H24 119.9 . . ?
C25 C24 C22 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C6 C8 H8 119.3 . . ?
C10 C8 C6 121.5(3) . . ?
C10 C8 H8 119.3 . . ?
O2 C11 C10 108.8(3) . . ?
O2 C11 N3 108.8(3) . . ?
O2 C11 C9 108.3(3) . . ?
N3 C11 C10 110.4(3) . . ?
N3 C11 C9 108.7(3) . . ?
C9 C11 C10 111.7(3) . . ?
O6 C62 H62A 110.3 . . ?
O6 C62 H62B 110.3 . . ?
O6 C62 C63 106.9(3) . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
C29 C30 C31 106.4(3) . . ?
C29 C30 H30 126.8 . . ?
C31 C30 H30 126.8 . . ?
N17 C54 C55 108.7(3) . . ?
N17 C54 C53 119.8(4) . . ?
C55 C54 C53 131.5(4) . . ?
C56 C55 C54 105.5(3) . . ?
C56 C55 H55 127.2 . . ?
C54 C55 H55 127.2 . . ?
N9 C34 C35 108.6(4) . . ?
N9 C34 C33 122.7(4) . . ?
C35 C34 C33 128.7(4) . . ?
C18 C19 H19 126.6 . . ?
C20 C19 C18 106.8(3) . . ?
C20 C19 H19 126.6 . . ?
N11 C39 C40 109.0(3) . . ?
N11 C39 C38 121.5(3) . . ?
C40 C39 C38 129.4(4) . . ?
C61 C60 H60A 110.6 . . ?
C61 C60 H60B 110.6 . . ?
C61 C60 C59 105.8(3) . . ?
H60A C60 H60B 108.7 . . ?
C59 C60 H60A 110.6 . . ?
C59 C60 H60B 110.6 . . ?
C66 O7 C69 105.3(5) . . ?
N1 C2 C3 110.7(3) . . ?
N1 C2 C1 121.3(4) . . ?
C3 C2 C1 128.0(4) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N15 C49 C48 121.5(4) . . ?
N15 C49 C50 109.1(4) . . ?
C50 C49 C48 129.4(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 C20 C19 106.0(3) . . ?
N6 C20 C21 124.4(3) . . ?
C19 C20 C21 129.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C14 C15 106.8(3) . . ?
C13 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C65 C64 H64A 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C63 C64 C65 105.8(4) . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
C73 O8 C70 109.2(5) . . ?
O5 C58 H58A 110.5 . . ?
O5 C58 H58B 110.5 . . ?
O5 C58 C59 106.0(3) . . ?
H58A C58 H58B 108.7 . . ?
C59 C58 H58A 110.5 . . ?
C59 C58 H58B 110.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H71A C71 H71B 108.9 . . ?
C70 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C70 C71 C72 104.3(5) . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
C58 C59 C60 104.7(3) . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
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 . . ?
O8 C73 H73A 110.8 . . ?
O8 C73 H73B 110.8 . . ?
O8 C73 C72 104.6(5) . . ?
H73A C73 H73B 108.9 . . ?
C72 C73 H73A 110.8 . . ?
C72 C73 H73B 110.8 . . ?
C51 C50 H50 127.1 . . ?
C49 C50 C51 105.8(4) . . ?
C49 C50 H50 127.1 . . ?
C62 C63 H63A 110.5 . . ?
C62 C63 H63B 110.5 . . ?
C64 C63 C62 106.0(4) . . ?
C64 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
O8 C70 C71 106.3(4) . . ?
O8 C70 H70A 110.5 . . ?
O8 C70 H70B 110.5 . . ?
C71 C70 H70A 110.5 . . ?
C71 C70 H70B 110.5 . . ?
H70A C70 H70B 108.7 . . ?
O7 C69 H69A 110.7 . . ?
O7 C69 H69B 110.7 . . ?
O7 C69 C68 105.4(6) . . ?
H69A C69 H69B 108.8 . . ?
C68 C69 H69A 110.7 . . ?
C68 C69 H69B 110.7 . . ?
C69 C68 H68A 110.7 . . ?
C69 C68 H68B 110.7 . . ?
C69 C68 C67 105.2(7) . . ?
H68A C68 H68B 108.8 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C73 C72 C71 103.2(5) . . ?
C73 C72 H72A 111.1 . . ?
C73 C72 H72B 111.1 . . ?
H72A C72 H72B 109.1 . . ?
O7 C66 H66A 108.1 . . ?
O7 C66 H66B 108.1 . . ?
H66A C66 H66B 107.3 . . ?
C67 C66 O7 116.9(8) . . ?
C67 C66 H66A 108.1 . . ?
C67 C66 H66B 108.1 . . ?
C68 C67 H67A 111.3 . . ?
C68 C67 H67B 111.3 . . ?
C66 C67 C68 102.2(8) . . ?
C66 C67 H67A 111.3 . . ?
C66 C67 H67B 111.3 . . ?
H67A C67 H67B 109.2 . . ?

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
Pr3 Pr2 Pr1 O3 79.47(10) . . . . ?
Pr3 Pr2 Pr1 O1 -73.34(10) . . . . ?
Pr3 Pr2 Pr1 N1 -94.38(7) . . . . ?
Pr3 Pr2 Pr1 O5 -178.49(7) . . . . ?
Pr3 Pr2 Pr1 N10 177.14(16) . . . . ?
Pr3 Pr2 Pr1 N9 -178.29(9) . . . . ?
Pr3 Pr2 Pr1 N12 15.14(8) . . . . ?
Pr3 Pr2 Pr1 N11 -19.67(7) . . . . ?
Pr3 Pr2 Pr1 N8 91.43(6) . . . . ?
Pr3 Pr2 O3 Pr1 -125.13(6) . . . . ?
Pr3 Pr2 O3 C27 48.0(2) . . . . ?
Pr3 Pr2 O1 Pr1 129.00(7) . . . . ?
Pr3 Pr2 O1 C6 -50.0(2) . . . . ?
Pr3 Pr2 O4 C22 -173.4(3) . . . . ?
Pr3 Pr2 O2 C11 174.2(3) . . . . ?
Pr3 Pr2 N13 N14 -101.25(18) . . . . ?
Pr3 Pr2 N13 C44 65(4) . . . . ?
Pr3 Pr2 N14 N13 88.55(18) . . . . ?
Pr3 Pr2 N14 C46 47(15) . . . . ?
Pr3 Pr2 O5 Pr1 45.3(18) . . . . ?
Pr3 Pr2 O5 C61 159.5(16) . . . . ?
Pr3 Pr2 O5 C58 -70.0(18) . . . . ?
Pr3 N15 N16 C51 164.9(3) . . . . ?
Pr3 N15 C49 C48 81.4(13) . . . . ?
Pr3 N15 C49 C50 -97.7(12) . . . . ?
Pr3 N5 C18 C17 0.0(6) . . . . ?
Pr3 N5 C18 C19 -179.3(3) . . . . ?
Pr3 O4 C22 N6 27.0(4) . . . . ?
Pr3 O4 C22 C23 -92.1(3) . . . . ?
Pr3 O4 C22 C24 145.6(2) . . . . ?
Pr3 O2 C11 C10 91.3(3) . . . . ?
Pr3 O2 C11 N3 -29.1(3) . . . . ?
Pr3 O2 C11 C9 -147.1(2) . . . . ?
Pr3 N4 N3 C13 -154.1(2) . . . . ?
Pr3 N4 N3 C11 32.6(3) . . . . ?
Pr3 N4 C15 C16 -36.8(5) . . . . ?
Pr3 N4 C15 C14 142.5(3) . . . . ?
Pr3 N17 N18 C56 178.4(3) . . . . ?
Pr3 N17 C54 C55 -164.2(19) . . . . ?
Pr3 N17 C54 C53 15(2) . . . . ?
Pr3 N18 C56 C57 -149(5) . . . . ?
Pr3 N18 C56 C55 29(5) . . . . ?
Pr3 N16 C51 C52 -82.4(12) . . . . ?
Pr3 N16 C51 C50 95.0(11) . . . . ?
Pr3 O6 C65 C64 142.9(3) . . . . ?
Pr3 O6 C62 C63 -153.9(3) . . . . ?
Pr2 Pr3 N15 N16 97.34(18) . . . . ?
Pr2 Pr3 N15 C49 -161.2(12) . . . . ?
Pr2 Pr3 N5 N6 7.1(2) . . . . ?
Pr2 Pr3 N5 C18 -173.9(3) . . . . ?
Pr2 Pr3 O4 C22 172.7(3) . . . . ?
Pr2 Pr3 O2 C11 -174.1(3) . . . . ?
Pr2 Pr3 N4 N3 -46.5(2) . . . . ?
Pr2 Pr3 N4 C15 171.9(3) . . . . ?
Pr2 Pr3 N17 N18 32.3(4) . . . . ?
Pr2 Pr3 N17 C54 -163.1(19) . . . . ?
Pr2 Pr3 N18 N17 -169.31(14) . . . . ?
Pr2 Pr3 N18 C56 161(5) . . . . ?
Pr2 Pr3 N16 N15 -93.69(18) . . . . ?
Pr2 Pr3 N16 C51 167.9(11) . . . . ?
Pr2 Pr3 O6 C65 107.3(3) . . . . ?
Pr2 Pr3 O6 C62 -119.9(3) . . . . ?
Pr2 Pr1 O3 C27 -172.3(3) . . . . ?
Pr2 Pr1 O1 C6 178.9(3) . . . . ?
Pr2 Pr1 N1 N2 36.1(2) . . . . ?
Pr2 Pr1 N1 C2 -177.1(4) . . . . ?
Pr2 Pr1 O5 C61 -117.2(2) . . . . ?
Pr2 Pr1 O5 C58 119.2(2) . . . . ?
Pr2 Pr1 N10 N9 7.3(3) . . . . ?
Pr2 Pr1 N10 C36 148(3) . . . . ?
Pr2 Pr1 N9 N10 -176.31(15) . . . . ?
Pr2 Pr1 N9 C34 91(4) . . . . ?
Pr2 Pr1 N12 N11 -93.20(18) . . . . ?
Pr2 Pr1 N12 C41 139(3) . . . . ?
Pr2 Pr1 N11 N12 99.21(18) . . . . ?
Pr2 Pr1 N11 C39 -158(3) . . . . ?
Pr2 Pr1 N8 N7 -16.0(2) . . . . ?
Pr2 Pr1 N8 C31 178.3(4) . . . . ?
Pr2 O3 C27 N7 159.72(19) . . . . ?
Pr2 O3 C27 C25 41.9(3) . . . . ?
Pr2 O3 C27 C26 -80.0(3) . . . . ?
Pr2 O1 C6 N2 -158.9(2) . . . . ?
Pr2 O1 C6 C7 -40.1(3) . . . . ?
Pr2 O1 C6 C8 80.6(3) . . . . ?
Pr2 O4 C22 N6 -161.01(19) . . . . ?
Pr2 O4 C22 C23 79.9(3) . . . . ?
Pr2 O4 C22 C24 -42.4(3) . . . . ?
Pr2 O2 C11 C10 -82.1(3) . . . . ?
Pr2 O2 C11 N3 157.53(19) . . . . ?
Pr2 O2 C11 C9 39.5(3) . . . . ?
Pr2 N13 N14 C46 179.2(3) . . . . ?
Pr2 N13 C44 C45 -167(3) . . . . ?
Pr2 N13 C44 C43 13(4) . . . . ?
Pr2 O5 C61 C60 118.6(3) . . . . ?
Pr2 O5 C58 C59 -106.3(3) . . . . ?
Pr1 Pr2 O3 C27 173.1(3) . . . . ?
Pr1 Pr2 O1 C6 -179.0(3) . . . . ?
Pr1 Pr2 O4 Pr3 125.19(7) . . . . ?
Pr1 Pr2 O4 C22 -48.2(3) . . . . ?
Pr1 Pr2 O2 Pr3 -125.74(7) . . . . ?
Pr1 Pr2 O2 C11 48.5(2) . . . . ?
Pr1 Pr2 N13 N14 99.20(18) . . . . ?
Pr1 Pr2 N13 C44 -95(4) . . . . ?
Pr1 Pr2 N14 N13 -98.86(18) . . . . ?
Pr1 Pr2 N14 C46 -140(15) . . . . ?
Pr1 Pr2 O5 C61 114.2(2) . . . . ?
Pr1 Pr2 O5 C58 -115.3(2) . . . . ?
Pr1 O3 C27 N7 -28.8(4) . . . . ?
Pr1 O3 C27 C25 -146.7(2) . . . . ?
Pr1 O3 C27 C26 91.5(3) . . . . ?
Pr1 O1 C6 N2 22.4(4) . . . . ?
Pr1 O1 C6 C7 141.2(2) . . . . ?
Pr1 O1 C6 C8 -98.2(3) . . . . ?
Pr1 N1 C2 C3 -149.1(3) . . . . ?
Pr1 N1 C2 C1 30.4(6) . . . . ?
Pr1 O5 C61 C60 -143.4(3) . . . . ?
Pr1 O5 C58 C59 154.3(2) . . . . ?
Pr1 N10 N9 C34 176.1(3) . . . . ?
Pr1 N10 C36 C35 -140(3) . . . . ?
Pr1 N10 C36 C37 39(3) . . . . ?
Pr1 N9 C34 C35 92(4) . . . . ?
Pr1 N9 C34 C33 -87(4) . . . . ?
Pr1 N12 N11 C39 -175.3(3) . . . . ?
Pr1 N12 C41 C40 126(3) . . . . ?
Pr1 N12 C41 C42 -56(3) . . . . ?
Pr1 N11 C39 C40 -102(3) . . . . ?
Pr1 N11 C39 C38 79(3) . . . . ?
Pr1 N8 C31 C32 -13.5(6) . . . . ?
Pr1 N8 C31 C30 166.4(3) . . . . ?
O3 Pr2 Pr1 O1 -152.81(13) . . . . ?
O3 Pr2 Pr1 N1 -173.85(11) . . . . ?
O3 Pr2 Pr1 O5 102.04(12) . . . . ?
O3 Pr2 Pr1 N10 97.67(19) . . . . ?
O3 Pr2 Pr1 N9 102.24(13) . . . . ?
O3 Pr2 Pr1 N12 -64.33(12) . . . . ?
O3 Pr2 Pr1 N11 -99.13(12) . . . . ?
O3 Pr2 Pr1 N8 11.96(11) . . . . ?
O3 Pr2 O1 Pr1 16.63(8) . . . . ?
O3 Pr2 O1 C6 -162.3(2) . . . . ?
O3 Pr2 O4 Pr3 146.79(10) . . . . ?
O3 Pr2 O4 C22 -26.6(2) . . . . ?
O3 Pr2 O2 Pr3 -84.31(12) . . . . ?
O3 Pr2 O2 C11 89.9(2) . . . . ?
O3 Pr2 N13 N14 58.8(2) . . . . ?
O3 Pr2 N13 C44 -135(4) . . . . ?
O3 Pr2 N14 N13 -138.50(18) . . . . ?
O3 Pr2 N14 C46 -180(100) . . . . ?
O3 Pr2 O5 Pr1 -40.66(7) . . . . ?
O3 Pr2 O5 C61 73.6(2) . . . . ?
O3 Pr2 O5 C58 -156.0(2) . . . . ?
O3 Pr1 O1 Pr2 -16.61(8) . . . . ?
O3 Pr1 O1 C6 162.3(3) . . . . ?
O3 Pr1 N1 N2 31.4(3) . . . . ?
O3 Pr1 N1 C2 178.3(3) . . . . ?
O3 Pr1 O5 Pr2 39.96(7) . . . . ?
O3 Pr1 O5 C61 -77.2(2) . . . . ?
O3 Pr1 O5 C58 159.2(2) . . . . ?
O3 Pr1 N10 N9 71.5(2) . . . . ?
O3 Pr1 N10 C36 -147(3) . . . . ?
O3 Pr1 N9 N10 -133.63(17) . . . . ?
O3 Pr1 N9 C34 134(4) . . . . ?
O3 Pr1 N12 N11 -124.92(19) . . . . ?
O3 Pr1 N12 C41 108(3) . . . . ?
O3 Pr1 N11 N12 61.2(2) . . . . ?
O3 Pr1 N11 C39 164(3) . . . . ?
O3 Pr1 N8 N7 -8.1(2) . . . . ?
O3 Pr1 N8 C31 -173.8(4) . . . . ?
O3 C27 N7 C29 -177.9(3) . . . . ?
O3 C27 N7 N8 16.5(4) . . . . ?
O3 C27 C25 C24 -92.1(4) . . . . ?
O3 C27 C26 C23 90.2(4) . . . . ?
O1 Pr2 Pr1 O3 152.81(13) . . . . ?
O1 Pr2 Pr1 N1 -21.04(12) . . . . ?
O1 Pr2 Pr1 O5 -105.15(12) . . . . ?
O1 Pr2 Pr1 N10 -109.51(19) . . . . ?
O1 Pr2 Pr1 N9 -104.94(13) . . . . ?
O1 Pr2 Pr1 N12 88.48(12) . . . . ?
O1 Pr2 Pr1 N11 53.68(12) . . . . ?
O1 Pr2 Pr1 N8 164.77(12) . . . . ?
O1 Pr2 O3 Pr1 -16.62(8) . . . . ?
O1 Pr2 O3 C27 156.5(2) . . . . ?
O1 Pr2 O4 Pr3 83.51(12) . . . . ?
O1 Pr2 O4 C22 -89.9(3) . . . . ?
O1 Pr2 O2 Pr3 -144.96(10) . . . . ?
O1 Pr2 O2 C11 29.2(2) . . . . ?
O1 Pr2 N13 N14 136.15(18) . . . . ?
O1 Pr2 N13 C44 -58(4) . . . . ?
O1 Pr2 N14 N13 -57.1(2) . . . . ?
O1 Pr2 N14 C46 -99(15) . . . . ?
O1 Pr2 O5 Pr1 39.37(7) . . . . ?
O1 Pr2 O5 C61 153.6(2) . . . . ?
O1 Pr2 O5 C58 -76.0(2) . . . . ?
O1 Pr1 O3 Pr2 16.43(8) . . . . ?
O1 Pr1 O3 C27 -155.9(3) . . . . ?
O1 Pr1 N1 N2 22.5(2) . . . . ?
O1 Pr1 N1 C2 169.3(4) . . . . ?
O1 Pr1 O5 Pr2 -38.35(7) . . . . ?
O1 Pr1 O5 C61 -155.5(2) . . . . ?
O1 Pr1 O5 C58 80.9(2) . . . . ?
O1 Pr1 N10 N9 -64.7(2) . . . . ?
O1 Pr1 N10 C36 76(3) . . . . ?
O1 Pr1 N9 N10 141.20(17) . . . . ?
O1 Pr1 N9 C34 48(4) . . . . ?
O1 Pr1 N12 N11 -56.3(2) . . . . ?
O1 Pr1 N12 C41 176(3) . . . . ?
O1 Pr1 N11 N12 126.90(19) . . . . ?
O1 Pr1 N11 C39 -130(3) . . . . ?
O1 Pr1 N8 N7 -4.7(3) . . . . ?
O1 Pr1 N8 C31 -170.4(3) . . . . ?
O1 C6 N2 N1 3.8(4) . . . . ?
O1 C6 N2 C4 -176.1(3) . . . . ?
O1 C6 C7 C9 89.3(4) . . . . ?
O1 C6 C8 C10 -89.6(4) . . . . ?
C6 N2 N1 Pr1 -22.7(4) . . . . ?
C6 N2 N1 C2 -179.4(3) . . . . ?
C6 N2 C4 C3 179.4(3) . . . . ?
C6 N2 C4 C5 -1.7(6) . . . . ?
C6 C7 C9 C11 0.4(5) . . . . ?
N15 Pr3 Pr2 Pr1 -8.43(8) . . . . ?
N15 Pr3 Pr2 O3 32.43(10) . . . . ?
N15 Pr3 Pr2 O1 -46.85(10) . . . . ?
N15 Pr3 Pr2 O4 70.82(13) . . . . ?
N15 Pr3 Pr2 O2 -86.22(12) . . . . ?
N15 Pr3 Pr2 N13 -163.62(11) . . . . ?
N15 Pr3 Pr2 N14 162.67(11) . . . . ?
N15 Pr3 Pr2 O5 -52.7(17) . . . . ?
N15 Pr3 N5 N6 -99.8(2) . . . . ?
N15 Pr3 N5 C18 79.2(3) . . . . ?
N15 Pr3 O4 Pr2 -115.55(11) . . . . ?
N15 Pr3 O4 C22 57.2(3) . . . . ?
N15 Pr3 O2 Pr2 103.12(11) . . . . ?
N15 Pr3 O2 C11 -71.0(2) . . . . ?
N15 Pr3 N4 N3 62.8(2) . . . . ?
N15 Pr3 N4 C15 -78.8(4) . . . . ?
N15 Pr3 N17 N18 -154.08(19) . . . . ?
N15 Pr3 N17 C54 11(2) . . . . ?
N15 Pr3 N18 N17 28.8(2) . . . . ?
N15 Pr3 N18 C56 -1(5) . . . . ?
N15 Pr3 N16 C51 -98.4(12) . . . . ?
N15 Pr3 O6 C65 65.6(4) . . . . ?
N15 Pr3 O6 C62 -161.6(3) . . . . ?
N15 N16 C51 C52 -176.3(4) . . . . ?
N15 N16 C51 C50 1.2(5) . . . . ?
N15 C49 C50 C51 1.2(6) . . . . ?
N2 C6 C7 C9 -152.4(3) . . . . ?
N2 C6 C8 C10 150.9(3) . . . . ?
N2 N1 C2 C3 -0.3(4) . . . . ?
N2 N1 C2 C1 179.1(4) . . . . ?
N1 Pr1 O3 Pr2 7.97(15) . . . . ?
N1 Pr1 O3 C27 -164.4(2) . . . . ?
N1 Pr1 O1 Pr2 155.99(13) . . . . ?
N1 Pr1 O1 C6 -25.1(2) . . . . ?
N1 Pr1 O5 Pr2 -97.13(8) . . . . ?
N1 Pr1 O5 C61 145.7(2) . . . . ?
N1 Pr1 O5 C58 22.1(2) . . . . ?
N1 Pr1 N10 N9 -83.20(18) . . . . ?
N1 Pr1 N10 C36 58(3) . . . . ?
N1 Pr1 N9 N10 93.38(18) . . . . ?
N1 Pr1 N9 C34 1(4) . . . . ?
N1 Pr1 N12 N11 8.2(2) . . . . ?
N1 Pr1 N12 C41 -119(3) . . . . ?
N1 Pr1 N11 N12 -171.8(2) . . . . ?
N1 Pr1 N11 C39 -69(3) . . . . ?
N1 Pr1 N8 N7 -166.5(4) . . . . ?
N1 Pr1 N8 C31 27.8(7) . . . . ?
N1 N2 C4 C3 -0.5(4) . . . . ?
N1 N2 C4 C5 178.4(3) . . . . ?
N6 N5 C18 C17 179.1(3) . . . . ?
N6 N5 C18 C19 -0.2(4) . . . . ?
N6 C22 C23 C26 150.1(3) . . . . ?
N6 C22 C24 C25 -150.4(3) . . . . ?
C27 N7 N8 Pr1 -1.9(4) . . . . ?
C27 N7 N8 C31 168.3(3) . . . . ?
C27 C25 C24 C22 0.5(5) . . . . ?
C27 C26 C23 C22 0.8(5) . . . . ?
N5 Pr3 Pr2 Pr1 -87.71(6) . . . . ?
N5 Pr3 Pr2 O3 -46.85(9) . . . . ?
N5 Pr3 Pr2 O1 -126.13(9) . . . . ?
N5 Pr3 Pr2 O4 -8.45(12) . . . . ?
N5 Pr3 Pr2 O2 -165.50(12) . . . . ?
N5 Pr3 Pr2 N13 117.10(10) . . . . ?
N5 Pr3 Pr2 N14 83.39(10) . . . . ?
N5 Pr3 Pr2 O5 -132.0(17) . . . . ?
N5 Pr3 N15 N16 -170.2(2) . . . . ?
N5 Pr3 N15 C49 -68.7(12) . . . . ?
N5 Pr3 O4 Pr2 170.43(14) . . . . ?
N5 Pr3 O4 C22 -16.8(3) . . . . ?
N5 Pr3 O2 Pr2 18.58(15) . . . . ?
N5 Pr3 O2 C11 -155.5(2) . . . . ?
N5 Pr3 N4 N3 -175.2(4) . . . . ?
N5 Pr3 N4 C15 43.1(6) . . . . ?
N5 Pr3 N17 N18 -75.99(18) . . . . ?
N5 Pr3 N17 C54 89(2) . . . . ?
N5 Pr3 N18 N17 101.08(18) . . . . ?
N5 Pr3 N18 C56 71(5) . . . . ?
N5 Pr3 N16 N15 10.2(2) . . . . ?
N5 Pr3 N16 C51 -88.2(11) . . . . ?
N5 Pr3 O6 C65 11.4(3) . . . . ?
N5 Pr3 O6 C62 144.2(3) . . . . ?
N5 N6 C22 O4 -22.1(4) . . . . ?
N5 N6 C22 C23 96.9(4) . . . . ?
N5 N6 C22 C24 -139.4(3) . . . . ?
N5 N6 C20 C19 2.2(4) . . . . ?
N5 N6 C20 C21 -178.3(4) . . . . ?
N5 C18 C19 C20 1.5(4) . . . . ?
O4 Pr3 Pr2 Pr1 -79.26(10) . . . . ?
O4 Pr3 Pr2 O3 -38.39(12) . . . . ?
O4 Pr3 Pr2 O1 -117.67(12) . . . . ?
O4 Pr3 Pr2 O2 -157.04(14) . . . . ?
O4 Pr3 Pr2 N13 125.56(13) . . . . ?
O4 Pr3 Pr2 N14 91.84(13) . . . . ?
O4 Pr3 Pr2 O5 -123.5(17) . . . . ?
O4 Pr3 N15 N16 130.05(19) . . . . ?
O4 Pr3 N15 C49 -128.4(12) . . . . ?
O4 Pr3 N5 N6 1.6(2) . . . . ?
O4 Pr3 N5 C18 -179.4(4) . . . . ?
O4 Pr3 O2 Pr2 13.98(8) . . . . ?
O4 Pr3 O2 C11 -160.1(2) . . . . ?
O4 Pr3 N4 N3 -47.4(3) . . . . ?
O4 Pr3 N4 C15 171.0(3) . . . . ?
O4 Pr3 N17 N18 -62.3(3) . . . . ?
O4 Pr3 N17 C54 102(2) . . . . ?
O4 Pr3 N18 N17 145.33(17) . . . . ?
O4 Pr3 N18 C56 116(5) . . . . ?
O4 Pr3 N16 N15 -56.6(2) . . . . ?
O4 Pr3 N16 C51 -155.1(11) . . . . ?
O4 Pr3 O6 C65 69.6(3) . . . . ?
O4 Pr3 O6 C62 -157.6(3) . . . . ?
O4 Pr2 Pr1 O3 38.86(12) . . . . ?
O4 Pr2 Pr1 O1 -113.95(12) . . . . ?
O4 Pr2 Pr1 N1 -134.99(10) . . . . ?
O4 Pr2 Pr1 O5 140.90(10) . . . . ?
O4 Pr2 Pr1 N10 136.53(18) . . . . ?
O4 Pr2 Pr1 N9 141.10(11) . . . . ?
O4 Pr2 Pr1 N12 -25.47(10) . . . . ?
O4 Pr2 Pr1 N11 -60.27(10) . . . . ?
O4 Pr2 Pr1 N8 50.82(10) . . . . ?
O4 Pr2 O3 Pr1 -146.41(10) . . . . ?
O4 Pr2 O3 C27 26.7(2) . . . . ?
O4 Pr2 O1 Pr1 89.06(12) . . . . ?
O4 Pr2 O1 C6 -89.9(2) . . . . ?
O4 Pr2 O2 Pr3 -14.13(9) . . . . ?
O4 Pr2 O2 C11 160.1(2) . . . . ?
O4 Pr2 N13 N14 -67.1(2) . . . . ?
O4 Pr2 N13 C44 99(4) . . . . ?
O4 Pr2 N14 N13 125.90(19) . . . . ?
O4 Pr2 N14 C46 84(15) . . . . ?
O4 Pr2 O5 Pr1 -76.37(14) . . . . ?
O4 Pr2 O5 C61 37.8(3) . . . . ?
O4 Pr2 O5 C58 168.3(2) . . . . ?
O4 C22 C23 C26 -91.4(4) . . . . ?
O4 C22 C24 C25 91.7(4) . . . . ?
O2 Pr3 Pr2 Pr1 77.79(10) . . . . ?
O2 Pr3 Pr2 O3 118.65(11) . . . . ?
O2 Pr3 Pr2 O1 39.37(11) . . . . ?
O2 Pr3 Pr2 O4 157.04(14) . . . . ?
O2 Pr3 Pr2 N13 -77.40(12) . . . . ?
O2 Pr3 Pr2 N14 -111.11(12) . . . . ?
O2 Pr3 Pr2 O5 33.5(17) . . . . ?
O2 Pr3 N15 N16 62.6(2) . . . . ?
O2 Pr3 N15 C49 164.1(12) . . . . ?
O2 Pr3 N5 N6 -3.2(3) . . . . ?
O2 Pr3 N5 C18 175.8(3) . . . . ?
O2 Pr3 O4 Pr2 -13.66(9) . . . . ?
O2 Pr3 O4 C22 159.1(3) . . . . ?
O2 Pr3 N4 N3 -31.4(2) . . . . ?
O2 Pr3 N4 C15 -173.0(4) . . . . ?
O2 Pr3 N17 N18 99.9(2) . . . . ?
O2 Pr3 N17 C54 -96(2) . . . . ?
O2 Pr3 N18 N17 -119.56(19) . . . . ?
O2 Pr3 N18 C56 -149(5) . . . . ?
O2 Pr3 N16 N15 -119.79(19) . . . . ?
O2 Pr3 N16 C51 141.8(11) . . . . ?
O2 Pr3 O6 C65 141.5(3) . . . . ?
O2 Pr3 O6 C62 -85.7(3) . . . . ?
O2 Pr2 Pr1 O3 118.71(11) . . . . ?
O2 Pr2 Pr1 O1 -34.10(12) . . . . ?
O2 Pr2 Pr1 N1 -55.14(9) . . . . ?
O2 Pr2 Pr1 O5 -139.25(9) . . . . ?
O2 Pr2 Pr1 N10 -143.61(17) . . . . ?
O2 Pr2 Pr1 N9 -139.05(11) . . . . ?
O2 Pr2 Pr1 N12 54.38(10) . . . . ?
O2 Pr2 Pr1 N11 19.58(10) . . . . ?
O2 Pr2 Pr1 N8 130.67(9) . . . . ?
O2 Pr2 O3 Pr1 -84.96(11) . . . . ?
O2 Pr2 O3 C27 88.1(2) . . . . ?
O2 Pr2 O1 Pr1 150.28(10) . . . . ?
O2 Pr2 O1 C6 -28.7(2) . . . . ?
O2 Pr2 O4 Pr3 13.82(9) . . . . ?
O2 Pr2 O4 C22 -159.5(3) . . . . ?
O2 Pr2 N13 N14 -135.30(19) . . . . ?
O2 Pr2 N13 C44 31(4) . . . . ?
O2 Pr2 N14 N13 51.8(2) . . . . ?
O2 Pr2 N14 C46 10(15) . . . . ?
O2 Pr2 O5 Pr1 77.64(12) . . . . ?
O2 Pr2 O5 C61 -168.1(2) . . . . ?
O2 Pr2 O5 C58 -37.7(3) . . . . ?
N4 Pr3 Pr2 Pr1 101.93(6) . . . . ?
N4 Pr3 Pr2 O3 142.79(9) . . . . ?
N4 Pr3 Pr2 O1 63.51(9) . . . . ?
N4 Pr3 Pr2 O4 -178.81(12) . . . . ?
N4 Pr3 Pr2 O2 24.14(11) . . . . ?
N4 Pr3 Pr2 N13 -53.26(10) . . . . ?
N4 Pr3 Pr2 N14 -86.97(10) . . . . ?
N4 Pr3 Pr2 O5 57.6(17) . . . . ?
N4 Pr3 N15 N16 -0.8(2) . . . . ?
N4 Pr3 N15 C49 100.7(12) . . . . ?
N4 Pr3 N5 N6 135.4(4) . . . . ?
N4 Pr3 N5 C18 -45.5(6) . . . . ?
N4 Pr3 O4 Pr2 1.48(15) . . . . ?
N4 Pr3 O4 C22 174.2(2) . . . . ?
N4 Pr3 O2 Pr2 -152.15(13) . . . . ?
N4 Pr3 O2 C11 33.8(2) . . . . ?
N4 Pr3 N17 N18 96.35(18) . . . . ?
N4 Pr3 N17 C54 -99(2) . . . . ?
N4 Pr3 N18 N17 -80.34(18) . . . . ?
N4 Pr3 N18 C56 -110(5) . . . . ?
N4 Pr3 N16 N15 179.2(2) . . . . ?
N4 Pr3 N16 C51 80.7(11) . . . . ?
N4 Pr3 O6 C65 -157.0(3) . . . . ?
N4 Pr3 O6 C62 -24.2(3) . . . . ?
N4 N3 C13 C14 0.4(4) . . . . ?
N4 N3 C13 C12 179.7(3) . . . . ?
N4 N3 C11 C10 -126.7(3) . . . . ?
N4 N3 C11 O2 -7.4(4) . . . . ?
N4 N3 C11 C9 110.4(3) . . . . ?
N4 C15 C14 C13 0.5(4) . . . . ?
N17 Pr3 Pr2 Pr1 164.9(3) . . . . ?
N17 Pr3 Pr2 O3 -154.3(3) . . . . ?
N17 Pr3 Pr2 O1 126.5(3) . . . . ?
N17 Pr3 Pr2 O4 -115.9(3) . . . . ?
N17 Pr3 Pr2 O2 87.1(3) . . . . ?
N17 Pr3 Pr2 N13 9.7(3) . . . . ?
N17 Pr3 Pr2 N14 -24.0(3) . . . . ?
N17 Pr3 Pr2 O5 120.6(18) . . . . ?
N17 Pr3 N15 N16 -81.0(2) . . . . ?
N17 Pr3 N15 C49 20.5(12) . . . . ?
N17 Pr3 N5 N6 173.6(2) . . . . ?
N17 Pr3 N5 C18 -7.4(3) . . . . ?
N17 Pr3 O4 Pr2 154.77(14) . . . . ?
N17 Pr3 O4 C22 -32.5(4) . . . . ?
N17 Pr3 O2 Pr2 -156.16(12) . . . . ?
N17 Pr3 O2 C11 29.7(3) . . . . ?
N17 Pr3 N4 N3 146.2(2) . . . . ?
N17 Pr3 N4 C15 4.5(3) . . . . ?
N17 Pr3 N18 C56 -30(5) . . . . ?
N17 Pr3 N16 N15 95.6(2) . . . . ?
N17 Pr3 N16 C51 -2.8(11) . . . . ?
N17 Pr3 O6 C65 -77.5(3) . . . . ?
N17 Pr3 O6 C62 55.3(3) . . . . ?
N17 N18 C56 C57 -178.6(3) . . . . ?
N17 N18 C56 C55 -0.5(4) . . . . ?
N17 C54 C55 C56 -0.1(4) . . . . ?
C29 N7 N8 Pr1 -169.5(2) . . . . ?
C29 N7 N8 C31 0.6(4) . . . . ?
N3 N4 C15 C16 -179.6(3) . . . . ?
N3 N4 C15 C14 -0.3(4) . . . . ?
N3 C13 C14 C15 -0.5(4) . . . . ?
C13 N3 C11 C10 61.2(4) . . . . ?
C13 N3 C11 O2 -179.5(3) . . . . ?
C13 N3 C11 C9 -61.7(4) . . . . ?
C7 C6 N2 N1 -114.2(3) . . . . ?
C7 C6 N2 C4 65.8(4) . . . . ?
C7 C6 C8 C10 29.4(4) . . . . ?
C7 C9 C11 C10 30.4(5) . . . . ?
C7 C9 C11 O2 -89.5(4) . . . . ?
C7 C9 C11 N3 152.5(3) . . . . ?
C22 N6 N5 Pr3 10.8(4) . . . . ?
C22 N6 N5 C18 -168.5(3) . . . . ?
C22 N6 C20 C19 167.8(3) . . . . ?
C22 N6 C20 C21 -12.7(6) . . . . ?
N7 C27 C25 C24 150.4(3) . . . . ?
N7 C27 C26 C23 -150.5(3) . . . . ?
N7 C29 C30 C31 0.4(4) . . . . ?
N7 N8 C31 C32 179.8(4) . . . . ?
N7 N8 C31 C30 -0.3(4) . . . . ?
N18 Pr3 Pr2 Pr1 -171.25(10) . . . . ?
N18 Pr3 Pr2 O3 -130.38(11) . . . . ?
N18 Pr3 Pr2 O1 150.34(11) . . . . ?
N18 Pr3 Pr2 O4 -91.99(14) . . . . ?
N18 Pr3 Pr2 O2 110.97(14) . . . . ?
N18 Pr3 Pr2 N13 33.56(12) . . . . ?
N18 Pr3 Pr2 N14 -0.15(12) . . . . ?
N18 Pr3 Pr2 O5 144.5(17) . . . . ?
N18 Pr3 N15 N16 -95.9(2) . . . . ?
N18 Pr3 N15 C49 5.6(12) . . . . ?
N18 Pr3 N5 N6 142.1(2) . . . . ?
N18 Pr3 N5 C18 -38.9(3) . . . . ?
N18 Pr3 O4 Pr2 118.77(11) . . . . ?
N18 Pr3 O4 C22 -68.5(3) . . . . ?
N18 Pr3 O2 Pr2 -106.00(13) . . . . ?
N18 Pr3 O2 C11 79.9(3) . . . . ?
N18 Pr3 N4 N3 178.2(2) . . . . ?
N18 Pr3 N4 C15 36.6(3) . . . . ?
N18 Pr3 N17 C54 165(2) . . . . ?
N18 Pr3 N16 N15 99.4(2) . . . . ?
N18 Pr3 N16 C51 1.0(11) . . . . ?
N18 Pr3 O6 C65 -69.2(3) . . . . ?
N18 Pr3 O6 C62 63.6(3) . . . . ?
N18 N17 C54 C55 -0.2(4) . . . . ?
N18 N17 C54 C53 179.5(3) . . . . ?
N18 C56 C55 C54 0.4(4) . . . . ?
C15 N4 N3 C13 0.0(4) . . . . ?
C15 N4 N3 C11 -173.4(3) . . . . ?
C25 C27 N7 C29 -61.1(4) . . . . ?
C25 C27 N7 N8 133.3(3) . . . . ?
C25 C27 C26 C23 -28.8(5) . . . . ?
C4 N2 N1 Pr1 157.3(2) . . . . ?
C4 N2 N1 C2 0.5(4) . . . . ?
C4 C3 C2 N1 0.0(4) . . . . ?
C4 C3 C2 C1 -179.4(4) . . . . ?
N13 Pr2 Pr1 O3 -127.99(12) . . . . ?
N13 Pr2 Pr1 O1 79.20(13) . . . . ?
N13 Pr2 Pr1 N1 58.16(11) . . . . ?
N13 Pr2 Pr1 O5 -25.95(11) . . . . ?
N13 Pr2 Pr1 N10 -30.31(18) . . . . ?
N13 Pr2 Pr1 N9 -25.74(12) . . . . ?
N13 Pr2 Pr1 N12 167.69(11) . . . . ?
N13 Pr2 Pr1 N11 132.88(11) . . . . ?
N13 Pr2 Pr1 N8 -116.02(10) . . . . ?
N13 Pr2 O3 Pr1 76.92(15) . . . . ?
N13 Pr2 O3 C27 -110.0(2) . . . . ?
N13 Pr2 O1 Pr1 -115.42(10) . . . . ?
N13 Pr2 O1 C6 65.6(2) . . . . ?
N13 Pr2 O4 Pr3 -68.52(14) . . . . ?
N13 Pr2 O4 C22 118.1(2) . . . . ?
N13 Pr2 O2 Pr3 108.55(11) . . . . ?
N13 Pr2 O2 C11 -77.2(2) . . . . ?
N13 Pr2 N14 C46 -41(15) . . . . ?
N13 Pr2 O5 Pr1 156.59(10) . . . . ?
N13 Pr2 O5 C61 -89.2(2) . . . . ?
N13 Pr2 O5 C58 41.3(2) . . . . ?
N13 C44 C45 C46 0.5(4) . . . . ?
N14 Pr2 Pr1 O3 -90.92(13) . . . . ?
N14 Pr2 Pr1 O1 116.27(12) . . . . ?
N14 Pr2 Pr1 N1 95.23(10) . . . . ?
N14 Pr2 Pr1 O5 11.12(11) . . . . ?
N14 Pr2 Pr1 N10 6.75(18) . . . . ?
N14 Pr2 Pr1 N9 11.32(12) . . . . ?
N14 Pr2 Pr1 N12 -155.25(11) . . . . ?
N14 Pr2 Pr1 N11 169.94(11) . . . . ?
N14 Pr2 Pr1 N8 -78.96(10) . . . . ?
N14 Pr2 O3 Pr1 106.89(11) . . . . ?
N14 Pr2 O3 C27 -80.0(2) . . . . ?
N14 Pr2 O1 Pr1 -87.31(12) . . . . ?
N14 Pr2 O1 C6 93.7(3) . . . . ?
N14 Pr2 O4 Pr3 -99.47(11) . . . . ?
N14 Pr2 O4 C22 87.2(2) . . . . ?
N14 Pr2 O2 Pr3 83.47(12) . . . . ?
N14 Pr2 O2 C11 -102.3(2) . . . . ?
N14 Pr2 N13 C44 166(4) . . . . ?
N14 Pr2 O5 Pr1 -169.78(10) . . . . ?
N14 Pr2 O5 C61 -55.6(2) . . . . ?
N14 Pr2 O5 C58 74.9(2) . . . . ?
N14 N13 C44 C45 -0.6(4) . . . . ?
N14 N13 C44 C43 178.8(3) . . . . ?
N14 C46 C45 C44 -0.3(5) . . . . ?
O5 Pr2 Pr1 O3 -102.04(12) . . . . ?
O5 Pr2 Pr1 O1 105.15(12) . . . . ?
O5 Pr2 Pr1 N1 84.11(9) . . . . ?
O5 Pr2 Pr1 N10 -4.36(18) . . . . ?
O5 Pr2 Pr1 N9 0.21(11) . . . . ?
O5 Pr2 Pr1 N12 -166.37(10) . . . . ?
O5 Pr2 Pr1 N11 158.83(10) . . . . ?
O5 Pr2 Pr1 N8 -90.08(10) . . . . ?
O5 Pr2 O3 Pr1 53.11(8) . . . . ?
O5 Pr2 O3 C27 -133.8(2) . . . . ?
O5 Pr2 O1 Pr1 -51.18(9) . . . . ?
O5 Pr2 O1 C6 129.9(2) . . . . ?
O5 Pr2 O4 Pr3 177.74(9) . . . . ?
O5 Pr2 O4 C22 4.4(3) . . . . ?
O5 Pr2 O2 Pr3 -178.55(8) . . . . ?
O5 Pr2 O2 C11 -4.3(3) . . . . ?
O5 Pr2 N13 N14 80.25(19) . . . . ?
O5 Pr2 N13 C44 -113(4) . . . . ?
O5 Pr2 N14 N13 -90.51(19) . . . . ?
O5 Pr2 N14 C46 -132(15) . . . . ?
O5 Pr1 O3 Pr2 -54.14(9) . . . . ?
O5 Pr1 O3 C27 133.5(3) . . . . ?
O5 Pr1 O1 Pr2 52.33(9) . . . . ?
O5 Pr1 O1 C6 -128.8(3) . . . . ?
O5 Pr1 N1 N2 83.1(2) . . . . ?
O5 Pr1 N1 C2 -130.1(4) . . . . ?
O5 Pr1 N10 N9 3.90(19) . . . . ?
O5 Pr1 N10 C36 145(3) . . . . ?
O5 Pr1 N9 N10 -176.15(19) . . . . ?
O5 Pr1 N9 C34 91(4) . . . . ?
O5 Pr1 N12 N11 -118.0(2) . . . . ?
O5 Pr1 N12 C41 114(3) . . . . ?
O5 Pr1 N11 N12 132.0(2) . . . . ?
O5 Pr1 N11 C39 -125(3) . . . . ?
O5 Pr1 N8 N7 -63.5(2) . . . . ?
O5 Pr1 N8 C31 130.8(4) . . . . ?
O5 C61 C60 C59 -1.4(5) . . . . ?
O5 C58 C59 C60 -28.0(4) . . . . ?
N10 Pr1 O3 Pr2 -138.45(12) . . . . ?
N10 Pr1 O3 C27 49.2(3) . . . . ?
N10 Pr1 O1 Pr2 134.93(14) . . . . ?
N10 Pr1 O1 C6 -46.2(3) . . . . ?
N10 Pr1 N1 N2 -169.4(2) . . . . ?
N10 Pr1 N1 C2 -22.6(4) . . . . ?
N10 Pr1 O5 Pr2 178.04(8) . . . . ?
N10 Pr1 O5 C61 60.9(2) . . . . ?
N10 Pr1 O5 C58 -62.8(2) . . . . ?
N10 Pr1 N9 C34 -93(4) . . . . ?
N10 Pr1 N12 N11 94.43(19) . . . . ?
N10 Pr1 N12 C41 -33(3) . . . . ?
N10 Pr1 N11 N12 -87.94(19) . . . . ?
N10 Pr1 N11 C39 15(3) . . . . ?
N10 Pr1 N8 N7 -170.5(2) . . . . ?
N10 Pr1 N8 C31 23.8(4) . . . . ?
N10 N9 C34 C35 0.9(4) . . . . ?
N10 N9 C34 C33 -178.9(4) . . . . ?
N9 Pr1 O3 Pr2 -101.66(11) . . . . ?
N9 Pr1 O3 C27 86.0(3) . . . . ?
N9 Pr1 O1 Pr2 99.36(12) . . . . ?
N9 Pr1 O1 C6 -81.8(3) . . . . ?
N9 Pr1 N1 N2 158.6(2) . . . . ?
N9 Pr1 N1 C2 -54.6(4) . . . . ?
N9 Pr1 O5 Pr2 -179.82(9) . . . . ?
N9 Pr1 O5 C61 63.0(2) . . . . ?
N9 Pr1 O5 C58 -60.6(2) . . . . ?
N9 Pr1 N10 C36 141(3) . . . . ?
N9 Pr1 N12 N11 100.5(2) . . . . ?
N9 Pr1 N12 C41 -27(3) . . . . ?
N9 Pr1 N11 N12 -102.5(2) . . . . ?
N9 Pr1 N11 C39 0(3) . . . . ?
N9 Pr1 N8 N7 -138.6(2) . . . . ?
N9 Pr1 N8 C31 55.7(4) . . . . ?
N9 N10 C36 C35 -0.4(4) . . . . ?
N9 N10 C36 C37 178.8(3) . . . . ?
N16 Pr3 Pr2 Pr1 25.90(8) . . . . ?
N16 Pr3 Pr2 O3 66.77(10) . . . . ?
N16 Pr3 Pr2 O1 -12.51(10) . . . . ?
N16 Pr3 Pr2 O4 105.16(13) . . . . ?
N16 Pr3 Pr2 O2 -51.88(12) . . . . ?
N16 Pr3 Pr2 N13 -129.28(11) . . . . ?
N16 Pr3 Pr2 N14 -163.00(11) . . . . ?
N16 Pr3 Pr2 O5 -18.4(17) . . . . ?
N16 Pr3 N15 C49 101.5(12) . . . . ?
N16 Pr3 N5 N6 -105.4(2) . . . . ?
N16 Pr3 N5 C18 73.6(4) . . . . ?
N16 Pr3 O4 Pr2 -88.75(12) . . . . ?
N16 Pr3 O4 C22 84.0(3) . . . . ?
N16 Pr3 O2 Pr2 131.73(11) . . . . ?
N16 Pr3 O2 C11 -42.4(2) . . . . ?
N16 Pr3 N4 N3 62.4(2) . . . . ?
N16 Pr3 N4 C15 -79.3(3) . . . . ?
N16 Pr3 N17 N18 173.44(19) . . . . ?
N16 Pr3 N17 C54 -22(2) . . . . ?
N16 Pr3 N18 N17 -7.1(2) . . . . ?
N16 Pr3 N18 C56 -37(5) . . . . ?
N16 Pr3 O6 C65 169.7(3) . . . . ?
N16 Pr3 O6 C62 -57.5(4) . . . . ?
N16 N15 C49 C48 178.6(4) . . . . ?
N16 N15 C49 C50 -0.5(5) . . . . ?
N16 C51 C50 C49 -1.5(5) . . . . ?
C61 O5 C58 C59 27.9(4) . . . . ?
C61 C60 C59 C58 17.7(5) . . . . ?
O6 Pr3 Pr2 Pr1 -176.14(7) . . . . ?
O6 Pr3 Pr2 O3 -135.28(9) . . . . ?
O6 Pr3 Pr2 O1 145.45(9) . . . . ?
O6 Pr3 Pr2 O4 -96.88(12) . . . . ?
O6 Pr3 Pr2 O2 106.08(12) . . . . ?
O6 Pr3 Pr2 N13 28.67(10) . . . . ?
O6 Pr3 Pr2 N14 -5.04(10) . . . . ?
O6 Pr3 Pr2 O5 139.6(17) . . . . ?
O6 Pr3 N15 N16 133.8(3) . . . . ?
O6 Pr3 N15 C49 -124.7(11) . . . . ?
O6 Pr3 N5 N6 65.5(2) . . . . ?
O6 Pr3 N5 C18 -115.4(3) . . . . ?
O6 Pr3 O4 Pr2 65.68(10) . . . . ?
O6 Pr3 O4 C22 -121.6(3) . . . . ?
O6 Pr3 O2 Pr2 -59.22(10) . . . . ?
O6 Pr3 O2 C11 126.7(2) . . . . ?
O6 Pr3 N4 N3 -104.6(2) . . . . ?
O6 Pr3 N4 C15 113.8(4) . . . . ?
O6 Pr3 N17 N18 15.35(19) . . . . ?
O6 Pr3 N17 C54 180(100) . . . . ?
O6 Pr3 N18 N17 -165.03(19) . . . . ?
O6 Pr3 N18 C56 165(5) . . . . ?
O6 Pr3 N16 N15 -146.6(2) . . . . ?
O6 Pr3 N16 C51 114.9(11) . . . . ?
O6 C65 C64 C63 8.6(6) . . . . ?
O6 C62 C63 C64 23.1(6) . . . . ?
N12 Pr1 O3 Pr2 122.66(10) . . . . ?
N12 Pr1 O3 C27 -49.7(3) . . . . ?
N12 Pr1 O1 Pr2 -103.76(11) . . . . ?
N12 Pr1 O1 C6 75.1(3) . . . . ?
N12 Pr1 N1 N2 -77.5(2) . . . . ?
N12 Pr1 N1 C2 69.4(4) . . . . ?
N12 Pr1 O5 Pr2 32.2(2) . . . . ?
N12 Pr1 O5 C61 -85.0(3) . . . . ?
N12 Pr1 O5 C58 151.4(3) . . . . ?
N12 Pr1 N10 N9 170.49(18) . . . . ?
N12 Pr1 N10 C36 -48(3) . . . . ?
N12 Pr1 N9 N10 -11.6(2) . . . . ?
N12 Pr1 N9 C34 -104(4) . . . . ?
N12 Pr1 N11 C39 103(3) . . . . ?
N12 Pr1 N8 N7 94.3(2) . . . . ?
N12 Pr1 N8 C31 -71.3(4) . . . . ?
N12 N11 C39 C40 -0.7(4) . . . . ?
N12 N11 C39 C38 -179.6(4) . . . . ?
N12 C41 C40 C39 -0.3(5) . . . . ?
N11 Pr1 O3 Pr2 94.41(11) . . . . ?
N11 Pr1 O3 C27 -77.9(3) . . . . ?
N11 Pr1 O1 Pr2 -130.46(11) . . . . ?
N11 Pr1 O1 C6 48.4(2) . . . . ?
N11 Pr1 N1 N2 -72.9(2) . . . . ?
N11 Pr1 N1 C2 73.9(4) . . . . ?
N11 Pr1 O5 Pr2 -44.04(19) . . . . ?
N11 Pr1 O5 C61 -161.2(2) . . . . ?
N11 Pr1 O5 C58 75.2(3) . . . . ?
N11 Pr1 N10 N9 -156.85(18) . . . . ?
N11 Pr1 N10 C36 -16(3) . . . . ?
N11 Pr1 N9 N10 28.2(2) . . . . ?
N11 Pr1 N9 C34 -65(4) . . . . ?
N11 Pr1 N12 C41 -128(3) . . . . ?
N11 Pr1 N8 N7 96.5(2) . . . . ?
N11 Pr1 N8 C31 -69.1(4) . . . . ?
N11 N12 C41 C40 -0.1(4) . . . . ?
N11 N12 C41 C42 177.3(4) . . . . ?
N8 Pr1 O3 Pr2 -166.40(13) . . . . ?
N8 Pr1 O3 C27 21.3(2) . . . . ?
N8 Pr1 O1 Pr2 -19.84(15) . . . . ?
N8 Pr1 O1 C6 159.1(2) . . . . ?
N8 Pr1 N1 N2 -173.3(4) . . . . ?
N8 Pr1 N1 C2 -26.5(7) . . . . ?
N8 Pr1 O5 Pr2 94.39(8) . . . . ?
N8 Pr1 O5 C61 -22.8(2) . . . . ?
N8 Pr1 O5 C58 -146.4(2) . . . . ?
N8 Pr1 N10 N9 95.99(18) . . . . ?
N8 Pr1 N10 C36 -123(3) . . . . ?
N8 Pr1 N9 N10 -81.07(18) . . . . ?
N8 Pr1 N9 C34 -174(4) . . . . ?
N8 Pr1 N12 N11 176.0(2) . . . . ?
N8 Pr1 N12 C41 48(3) . . . . ?
N8 Pr1 N11 N12 -4.0(2) . . . . ?
N8 Pr1 N11 C39 99(3) . . . . ?
N8 C31 C30 C29 0.0(5) . . . . ?
C36 N10 N9 Pr1 -176.4(3) . . . . ?
C36 N10 N9 C34 -0.3(4) . . . . ?
C36 C35 C34 N9 -1.2(5) . . . . ?
C36 C35 C34 C33 178.7(4) . . . . ?
C17 C18 C19 C20 -177.7(4) . . . . ?
C26 C27 N7 C29 62.4(4) . . . . ?
C26 C27 N7 N8 -103.3(3) . . . . ?
C26 C27 C25 C24 28.1(4) . . . . ?
C41 N12 N11 Pr1 175.8(3) . . . . ?
C41 N12 N11 C39 0.5(4) . . . . ?
C41 C40 C39 N11 0.6(5) . . . . ?
C41 C40 C39 C38 179.4(4) . . . . ?
C32 C31 C30 C29 179.9(4) . . . . ?
C23 C22 C24 C25 -28.5(4) . . . . ?
C44 N13 N14 Pr2 -178.9(3) . . . . ?
C44 N13 N14 C46 0.3(4) . . . . ?
C16 C15 C14 C13 179.8(4) . . . . ?
C18 C19 C20 N6 -2.2(4) . . . . ?
C18 C19 C20 C21 178.3(4) . . . . ?
C45 C46 N14 Pr2 41(15) . . . . ?
C45 C46 N14 N13 0.0(4) . . . . ?
C65 O6 C62 C63 -18.0(5) . . . . ?
C65 C64 C63 C62 -19.2(6) . . . . ?
C57 C56 C55 C54 178.3(4) . . . . ?
C24 C22 C23 C26 27.9(5) . . . . ?
C8 C6 N2 N1 123.3(3) . . . . ?
C8 C6 N2 C4 -56.6(4) . . . . ?
C8 C6 C7 C9 -30.1(4) . . . . ?
C8 C10 C11 O2 88.5(4) . . . . ?
C8 C10 C11 N3 -152.2(3) . . . . ?
C8 C10 C11 C9 -31.1(4) . . . . ?
C11 C10 C8 C6 1.1(5) . . . . ?
C11 N3 C13 C14 173.0(3) . . . . ?
C11 N3 C13 C12 -7.7(6) . . . . ?
C62 O6 C65 C64 5.8(5) . . . . ?
C30 C29 N7 C27 -167.0(3) . . . . ?
C30 C29 N7 N8 -0.6(4) . . . . ?
C54 N17 N18 Pr3 -177.9(3) . . . . ?
C54 N17 N18 C56 0.5(4) . . . . ?
C34 C35 C36 N10 1.0(4) . . . . ?
C34 C35 C36 C37 -178.1(4) . . . . ?
O7 C69 C68 C67 12.1(9) . . . . ?
O7 C66 C67 C68 23.3(12) . . . . ?
C2 C3 C4 N2 0.3(4) . . . . ?
C2 C3 C4 C5 -178.5(4) . . . . ?
C43 C44 C45 C46 -178.8(4) . . . . ?
C49 N15 N16 Pr3 -165.3(3) . . . . ?
C49 N15 N16 C51 -0.4(4) . . . . ?
C20 N6 N5 Pr3 178.0(2) . . . . ?
C20 N6 N5 C18 -1.3(4) . . . . ?
C20 N6 C22 O4 173.1(3) . . . . ?
C20 N6 C22 C23 -67.9(4) . . . . ?
C20 N6 C22 C24 55.8(5) . . . . ?
C47 C46 N14 Pr2 -139(15) . . . . ?
C47 C46 N14 N13 -179.9(4) . . . . ?
C47 C46 C45 C44 179.5(4) . . . . ?
C42 C41 C40 C39 -177.5(4) . . . . ?
O8 C73 C72 C71 35.6(7) . . . . ?
C58 O5 C61 C60 -16.5(4) . . . . ?
C52 C51 C50 C49 175.7(4) . . . . ?
C12 C13 C14 C15 -179.8(4) . . . . ?
C28 C29 N7 C27 13.4(6) . . . . ?
C28 C29 N7 N8 179.8(3) . . . . ?
C28 C29 C30 C31 179.9(4) . . . . ?
C48 C49 C50 C51 -177.8(5) . . . . ?
C53 C54 C55 C56 -179.8(4) . . . . ?
C73 O8 C70 C71 11.0(7) . . . . ?
C70 O8 C73 C72 -29.4(7) . . . . ?
C70 C71 C72 C73 -28.5(7) . . . . ?
C69 O7 C66 C67 -16.0(11) . . . . ?
C69 C68 C67 C66 -20.5(10) . . . . ?
C72 C71 C70 O8 11.6(7) . . . . ?
C66 O7 C69 C68 0.5(8) . . . . ?

_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 1441015'
_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 Ce2 N16, 0.5(C7 H8)'
_chemical_formula_sum            'C43.50 H60 Ce2 N16'
_chemical_formula_weight         1087.31
_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                   11.6469(15)
_cell_length_b                   11.8705(15)
_cell_length_c                   19.205(2)
_cell_angle_alpha                91.7846(17)
_cell_angle_beta                 96.5974(17)
_cell_angle_gamma                114.0986(16)
_cell_volume                     2398.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.247
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.922
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; SADABS-2012/1 (Bruker,2012) was used for absorption correction. 
 wR2(int) was 0.0935 before and 0.0571 after correction. The Ratio 
 of minimum to maximum transmission is 0.8289. The λ/2 correction 
 factor is 0.0000.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.084
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.071
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9521
_reflns_number_total             12016
_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         0.781
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         12016
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+1.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0675
_refine_special_details          
; Toluene molecule is disordered between two overlapping positions 
 (with occupancies of 0.5) related by an inversion centre
;
_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. Restrained distances
 C2S-C1S \\sim C3S-C2S \\sim C4S-C3S \\sim C5S-C4S \\sim C6S-C5S \\sim C6S-C1S
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C7S, C1S, C2S, C3S, C4S, C5S, C6S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C2S(0.5) H2S(0.5) C4S(0.5) H4S(0.5) C1S(0.5) C6S(0.5) H6S(0.5)
 C5S(0.5) H5S(0.5) C3S(0.5) H3S(0.5) C7S(0.5) H7SA(0.5) H7SB(0.5) H7SC(0.5)
5.a Riding coordinates:
 C7S(H7SA,H7SB,H7SC)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C38(H38), C18(H18), C13(H13), C23(H23), C33(H33), C3(H3), C8(H8),
 C2S(H2S), C4S(H4S), C6S(H6S), C5S(H5S), C3S(H3S)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C35(H35A,H35B,H35C), C21(H21A,H21B,H21C), C25(H25A,H25B,
 H25C), C10(H10A,H10B,H10C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C),
 C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C20(H20A,H20B,H20C), C15(H15A,H15B,
 H15C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.25198(2) 0.08864(2) 0.18059(2) 0.01002(4) Uani 1 1 d . . . . .
Ce2 Ce 0.57115(2) 0.33266(2) 0.28296(2) 0.01016(4) Uani 1 1 d . . . . .
N5 N 0.0544(2) -0.0341(2) 0.21080(13) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.1974(2) 0.1021(2) 0.06084(12) 0.0138(5) Uani 1 1 d . . . . .
N6 N 0.0637(2) 0.0844(2) 0.21812(13) 0.0146(5) Uani 1 1 d . . . . .
N13 N 0.5922(2) 0.5339(2) 0.31903(13) 0.0145(5) Uani 1 1 d . . . . .
N7 N 0.5056(2) 0.1536(2) 0.19481(12) 0.0126(5) Uani 1 1 d . . . . .
N15 N 0.7904(2) 0.4129(2) 0.30101(13) 0.0160(5) Uani 1 1 d . . . . .
N12 N 0.6088(2) 0.3093(2) 0.40340(13) 0.0142(5) Uani 1 1 d . . . . .
N16 N 0.7585(2) 0.4006(2) 0.22918(13) 0.0150(5) Uani 1 1 d . . . . .
N1 N 0.2774(2) -0.0918(2) 0.21540(12) 0.0127(5) Uani 1 1 d . . . . .
N14 N 0.5651(2) 0.5194(2) 0.24705(13) 0.0147(5) Uani 1 1 d . . . . .
N4 N 0.2030(2) 0.2086(2) 0.09461(13) 0.0146(5) Uani 1 1 d . . . . .
N9 N 0.3365(2) 0.1756(2) 0.30390(12) 0.0119(5) Uani 1 1 d . . . . .
N2 N 0.2469(2) -0.1058(2) 0.14383(13) 0.0142(5) Uani 1 1 d . . . . .
N11 N 0.6019(2) 0.2029(2) 0.36982(13) 0.0138(5) Uani 1 1 d . . . . .
C11 C -0.0890(3) -0.2472(3) 0.2300(2) 0.0349(9) Uani 1 1 d . . . . .
H11A H -0.0218 -0.2649 0.2124 0.052 Uiso 1 1 calc GR . . . .
H11B H -0.1694 -0.2926 0.1990 0.052 Uiso 1 1 calc GR . . . .
H11C H -0.0981 -0.2733 0.2777 0.052 Uiso 1 1 calc GR . . . .
N8 N 0.4837(2) 0.2429(2) 0.15708(12) 0.0140(5) Uani 1 1 d . . . . .
N10 N 0.3294(2) 0.2749(2) 0.26940(12) 0.0112(5) Uani 1 1 d . . . . .
C35 C 0.5357(4) 0.6387(3) 0.14833(18) 0.0300(8) Uani 1 1 d . . . . .
H35A H 0.6149 0.6935 0.1321 0.045 Uiso 1 1 calc GR . . . .
H35B H 0.4735 0.6748 0.1411 0.045 Uiso 1 1 calc GR . . . .
H35C H 0.5020 0.5575 0.1216 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.2990(3) 0.0862(3) 0.41774(16) 0.0223(7) Uani 1 1 d . . . . .
H21A H 0.2512 0.0025 0.3945 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.2593 0.0965 0.4584 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.3867 0.0988 0.4335 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.2672(3) 0.4468(3) 0.28973(16) 0.0181(6) Uani 1 1 d . . . . .
H25A H 0.3490 0.5194 0.2965 0.027 Uiso 1 1 calc GR . . . .
H25B H 0.2089 0.4614 0.3180 0.027 Uiso 1 1 calc GR . . . .
H25C H 0.2311 0.4325 0.2399 0.027 Uiso 1 1 calc GR . . . .
C39 C 0.8658(3) 0.4514(3) 0.20059(17) 0.0184(6) Uani 1 1 d . . . . .
C10 C 0.1661(4) 0.3937(3) 0.06673(18) 0.0303(8) Uani 1 1 d . . . . .
H10A H 0.1062 0.3813 0.1007 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.1386 0.4260 0.0247 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.2510 0.4530 0.0880 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.2985(3) 0.1787(3) 0.36738(15) 0.0135(6) Uani 1 1 d . . . . .
C29 C 0.6500(3) 0.3126(3) 0.47186(16) 0.0182(6) Uani 1 1 d . . . . .
C5 C 0.1885(3) -0.2672(3) 0.04495(16) 0.0241(7) Uani 1 1 d . . . . .
H5A H 0.1459 -0.2201 0.0211 0.036 Uiso 1 1 calc GR . . . .
H5B H 0.1307 -0.3553 0.0401 0.036 Uiso 1 1 calc GR . . . .
H5C H 0.2646 -0.2558 0.0236 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.6685(3) 0.2058(3) 0.48287(16) 0.0220(7) Uani 1 1 d . . . . .
H28 H 0.6961 0.1826 0.5264 0.026 Uiso 1 1 calc R . . . .
C6 C 0.1469(3) -0.0023(3) -0.05939(16) 0.0219(7) Uani 1 1 d . . . . .
H6A H 0.2179 -0.0258 -0.0480 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.1469 0.0245 -0.1071 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.0667 -0.0736 -0.0566 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.3008(3) -0.2129(3) 0.31354(16) 0.0221(7) Uani 1 1 d . . . . .
H1A H 0.3478 -0.1310 0.3391 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.3513 -0.2617 0.3200 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.2201 -0.2555 0.3317 0.033 Uiso 1 1 calc GR . . . .
C19 C 0.5106(3) 0.2314(3) 0.09166(15) 0.0157(6) Uani 1 1 d . . . . .
C16 C 0.5747(3) -0.0149(3) 0.17588(19) 0.0255(8) Uani 1 1 d . . . . .
H16A H 0.6180 0.0064 0.2244 0.038 Uiso 1 1 calc GR . . . .
H16B H 0.6299 -0.0299 0.1455 0.038 Uiso 1 1 calc GR . . . .
H16C H 0.4956 -0.0897 0.1739 0.038 Uiso 1 1 calc GR . . . .
C32 C 0.6051(3) 0.6473(3) 0.34095(17) 0.0178(6) Uani 1 1 d . . . . .
C14 C -0.0407(3) 0.0812(3) 0.24302(16) 0.0156(6) Uani 1 1 d . . . . .
C31 C 0.6387(3) 0.6932(3) 0.41727(18) 0.0290(8) Uani 1 1 d . . . . .
H31A H 0.6360 0.6252 0.4456 0.043 Uiso 1 1 calc GR . . . .
H31B H 0.5777 0.7244 0.4307 0.043 Uiso 1 1 calc GR . . . .
H31C H 0.7244 0.7601 0.4254 0.043 Uiso 1 1 calc GR . . . .
C12 C -0.0553(3) -0.1118(3) 0.23110(17) 0.0192(7) Uani 1 1 d . . . . .
C7 C 0.1610(3) 0.1016(3) -0.00811(15) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.2754(3) -0.1987(3) 0.23720(16) 0.0142(6) Uani 1 1 d . . . . .
C20 C 0.4977(3) 0.3145(3) 0.03741(17) 0.0273(8) Uani 1 1 d . . . . .
H20A H 0.4100 0.3066 0.0302 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.5195 0.2910 -0.0070 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.5553 0.4005 0.0534 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.2865(3) 0.3361(3) 0.31221(15) 0.0128(6) Uani 1 1 d . . . . .
C38 C 0.9681(3) 0.4965(3) 0.25412(17) 0.0186(7) Uani 1 1 d . . . . .
H38 H 1.0555 0.5374 0.2490 0.022 Uiso 1 1 calc R . . . .
C27 C 0.6385(3) 0.1395(3) 0.41734(16) 0.0187(7) Uani 1 1 d . . . . .
C15 C -0.0621(3) 0.1944(3) 0.2550(2) 0.0325(9) Uani 1 1 d . . . . .
H15A H 0.0007 0.2486 0.2937 0.049 Uiso 1 1 calc GR . . . .
H15B H -0.1477 0.1716 0.2672 0.049 Uiso 1 1 calc GR . . . .
H15C H -0.0534 0.2381 0.2122 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.5490(3) 0.1360(3) 0.08625(16) 0.0193(7) Uani 1 1 d . . . . .
H18 H 0.5731 0.1080 0.0458 0.023 Uiso 1 1 calc R . . . .
C13 C -0.1180(3) -0.0419(3) 0.25208(16) 0.0175(6) Uani 1 1 d . . . . .
H13 H -0.1976 -0.0718 0.2692 0.021 Uiso 1 1 calc R . . . .
C23 C 0.2667(3) 0.2787(3) 0.37443(16) 0.0169(6) Uani 1 1 d . . . . .
H23 H 0.2373 0.3030 0.4139 0.020 Uiso 1 1 calc R . . . .
C4 C 0.2257(3) -0.2222(3) 0.12116(16) 0.0162(6) Uani 1 1 d . . . . .
C9 C 0.1702(3) 0.2726(3) 0.04649(17) 0.0194(7) Uani 1 1 d . . . . .
C17 C 0.5452(3) 0.0894(3) 0.15140(16) 0.0165(6) Uani 1 1 d . . . . .
C34 C 0.5609(3) 0.6241(3) 0.22487(17) 0.0176(6) Uani 1 1 d . . . . .
C33 C 0.5847(3) 0.7066(3) 0.28303(17) 0.0196(7) Uani 1 1 d . . . . .
H33 H 0.5867 0.7874 0.2831 0.024 Uiso 1 1 calc R . . . .
C3 C 0.2445(3) -0.2830(3) 0.17865(16) 0.0176(6) Uani 1 1 d . . . . .
H3 H 0.2377 -0.3655 0.1783 0.021 Uiso 1 1 calc R . . . .
C30 C 0.6730(3) 0.4206(3) 0.52178(17) 0.0271(8) Uani 1 1 d . . . . .
H30A H 0.7539 0.4888 0.5162 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.6763 0.3967 0.5701 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.6039 0.4473 0.5118 0.041 Uiso 1 1 calc GR . . . .
C26 C 0.6388(3) 0.0168(3) 0.39710(19) 0.0296(8) Uani 1 1 d . . . . .
H26A H 0.6077 -0.0060 0.3468 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.5835 -0.0464 0.4244 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.7256 0.0224 0.4068 0.044 Uiso 1 1 calc GR . . . .
C37 C 0.9174(3) 0.4701(3) 0.31640(17) 0.0192(7) Uani 1 1 d . . . . .
C8 C 0.1419(3) 0.2076(3) -0.01945(16) 0.0199(7) Uani 1 1 d . . . . .
H8 H 0.1151 0.2311 -0.0631 0.024 Uiso 1 1 calc R . . . .
C40 C 0.8641(3) 0.4557(4) 0.12346(18) 0.0339(9) Uani 1 1 d . . . . .
H40A H 0.8585 0.3769 0.1027 0.051 Uiso 1 1 calc GR . . . .
H40B H 0.9422 0.5233 0.1135 0.051 Uiso 1 1 calc GR . . . .
H40C H 0.7904 0.4698 0.1031 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.9787(3) 0.4930(4) 0.39083(18) 0.0368(10) Uani 1 1 d . . . . .
H36A H 0.9137 0.4753 0.4221 0.055 Uiso 1 1 calc GR . . . .
H36B H 1.0398 0.5798 0.4001 0.055 Uiso 1 1 calc GR . . . .
H36C H 1.0230 0.4390 0.3993 0.055 Uiso 1 1 calc GR . . . .
C2S C -0.0154(15) 0.0173(10) 0.4373(6) 0.037(3) Uani 0.5 1 d D U P A -1
H2S H -0.0268 0.0564 0.3963 0.045 Uiso 0.5 1 calc R . P A -1
C4S C 0.0080(15) -0.1538(11) 0.4894(6) 0.055(3) Uani 0.5 1 d D U P A -1
H4S H 0.0128 -0.2316 0.4854 0.066 Uiso 0.5 1 calc R . P A -1
C1S C 0.0025(7) 0.0783(9) 0.5030(4) 0.0420(19) Uani 0.5 1 d D U P A -1
C6S C 0.0277(15) 0.0255(12) 0.5624(7) 0.043(3) Uani 0.5 1 d D U P A -1
H6S H 0.0458 0.0685 0.6076 0.051 Uiso 0.5 1 calc R . P A -1
C5S C 0.0260(8) -0.0911(9) 0.5547(5) 0.050(2) Uani 0.5 1 d D U P A -1
H5S H 0.0376 -0.1300 0.5958 0.060 Uiso 0.5 1 calc R . P A -1
C3S C -0.0171(9) -0.1002(9) 0.4306(5) 0.051(2) Uani 0.5 1 d D U P A -1
H3S H -0.0356 -0.1434 0.3854 0.061 Uiso 0.5 1 calc R . P A -1
C7S C 0.0017(14) 0.2019(12) 0.5093(7) 0.055(3) Uani 0.5 1 d . U P A -1
H7SA H 0.0858 0.2673 0.5063 0.082 Uiso 0.5 1 d R . P A -1
H7SB H -0.0240 0.2130 0.5549 0.082 Uiso 0.5 1 d R . P A -1
H7SC H -0.0600 0.2063 0.4715 0.082 Uiso 0.5 1 d R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce2 3.9047(4) . ?
Ce1 N5 2.318(2) . ?
Ce1 N3 2.343(2) . ?
Ce1 N6 2.368(2) . ?
Ce1 N7 2.709(2) . ?
Ce1 N1 2.384(2) . ?
Ce1 N4 2.382(2) . ?
Ce1 N9 2.475(2) . ?
Ce1 N2 2.368(2) . ?
Ce1 N8 2.672(2) . ?
Ce1 N10 2.529(2) . ?
Ce2 N13 2.371(2) . ?
Ce2 N7 2.474(2) . ?
Ce2 N15 2.310(2) . ?
Ce2 N12 2.351(2) . ?
Ce2 N16 2.369(2) . ?
Ce2 N14 2.368(2) . ?
Ce2 N9 2.692(2) . ?
Ce2 N11 2.400(2) . ?
Ce2 N8 2.531(2) . ?
Ce2 N10 2.590(2) . ?
N5 N6 1.368(3) . ?
N5 C12 1.345(4) . ?
N3 N4 1.377(3) . ?
N3 C7 1.342(4) . ?
N6 C14 1.343(4) . ?
N13 N14 1.371(3) . ?
N13 C32 1.340(4) . ?
N7 N8 1.392(3) . ?
N7 C17 1.351(4) . ?
N15 N16 1.374(3) . ?
N15 C37 1.343(4) . ?
N12 N11 1.369(3) . ?
N12 C29 1.340(4) . ?
N16 C39 1.338(4) . ?
N1 N2 1.367(3) . ?
N1 C2 1.341(3) . ?
N14 C34 1.343(4) . ?
N4 C9 1.332(4) . ?
N9 N10 1.397(3) . ?
N9 C22 1.348(4) . ?
N2 C4 1.349(4) . ?
N11 C27 1.339(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.489(4) . ?
N8 C19 1.345(4) . ?
N10 C24 1.345(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.495(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.486(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.489(4) . ?
C39 C38 1.388(4) . ?
C39 C40 1.482(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C9 1.498(4) . ?
C22 C23 1.387(4) . ?
C29 C28 1.389(4) . ?
C29 C30 1.489(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.494(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.392(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.497(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.491(4) . ?
C19 C20 1.494(4) . ?
C19 C18 1.382(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.489(4) . ?
C32 C31 1.498(4) . ?
C32 C33 1.384(4) . ?
C14 C15 1.480(4) . ?
C14 C13 1.398(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 C13 1.388(4) . ?
C7 C8 1.383(4) . ?
C2 C3 1.392(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 C23 1.390(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(4) . ?
C27 C26 1.498(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.381(4) . ?
C13 H13 0.9500 . ?
C23 H23 0.9500 . ?
C4 C3 1.382(4) . ?
C9 C8 1.394(4) . ?
C34 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C37 C36 1.486(4) . ?
C8 H8 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C2S H2S 0.9500 . ?
C2S C1S 1.384(11) . ?
C2S C3S 1.388(11) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.388(12) . ?
C4S C3S 1.373(11) . ?
C1S C6S 1.378(11) . ?
C1S C7S 1.471(14) . ?
C6S H6S 0.9500 . ?
C6S C5S 1.379(11) . ?
C5S H5S 0.9500 . ?
C3S H3S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9801 . ?

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
N5 Ce1 Ce2 134.91(6) . . ?
N5 Ce1 N3 100.67(8) . . ?
N5 Ce1 N6 33.92(8) . . ?
N5 Ce1 N7 149.41(8) . . ?
N5 Ce1 N1 77.27(8) . . ?
N5 Ce1 N4 102.78(8) . . ?
N5 Ce1 N9 91.90(8) . . ?
N5 Ce1 N2 82.52(8) . . ?
N5 Ce1 N8 174.66(8) . . ?
N5 Ce1 N10 102.47(8) . . ?
N3 Ce1 Ce2 120.11(6) . . ?
N3 Ce1 N6 97.00(8) . . ?
N3 Ce1 N7 103.86(8) . . ?
N3 Ce1 N1 118.58(8) . . ?
N3 Ce1 N4 33.88(8) . . ?
N3 Ce1 N9 153.94(8) . . ?
N3 Ce1 N2 85.15(8) . . ?
N3 Ce1 N8 83.32(8) . . ?
N3 Ce1 N10 121.73(8) . . ?
N6 Ce1 Ce2 116.22(6) . . ?
N6 Ce1 N7 153.94(8) . . ?
N6 Ce1 N1 108.36(8) . . ?
N6 Ce1 N4 81.33(8) . . ?
N6 Ce1 N9 80.80(8) . . ?
N6 Ce1 N2 115.94(8) . . ?
N6 Ce1 N8 142.54(8) . . ?
N6 Ce1 N10 76.02(8) . . ?
N7 Ce1 Ce2 38.89(5) . . ?
N1 Ce1 Ce2 97.22(6) . . ?
N1 Ce1 N7 75.09(7) . . ?
N1 Ce1 N9 86.30(8) . . ?
N1 Ce1 N8 104.03(8) . . ?
N1 Ce1 N10 118.39(8) . . ?
N4 Ce1 Ce2 101.37(6) . . ?
N4 Ce1 N7 107.79(8) . . ?
N4 Ce1 N1 152.44(8) . . ?
N4 Ce1 N9 121.08(8) . . ?
N4 Ce1 N8 78.53(8) . . ?
N4 Ce1 N10 88.76(8) . . ?
N9 Ce1 Ce2 43.04(5) . . ?
N9 Ce1 N7 73.58(7) . . ?
N9 Ce1 N8 83.05(7) . . ?
N9 Ce1 N10 32.40(7) . . ?
N2 Ce1 Ce2 117.03(6) . . ?
N2 Ce1 N7 81.65(7) . . ?
N2 Ce1 N1 33.44(8) . . ?
N2 Ce1 N4 119.02(8) . . ?
N2 Ce1 N9 119.34(8) . . ?
N2 Ce1 N8 101.45(8) . . ?
N2 Ce1 N10 150.31(8) . . ?
N8 Ce1 Ce2 40.01(5) . . ?
N8 Ce1 N7 29.98(7) . . ?
N10 Ce1 Ce2 40.87(5) . . ?
N10 Ce1 N7 79.76(7) . . ?
N10 Ce1 N8 72.31(7) . . ?
N13 Ce2 Ce1 120.61(6) . . ?
N13 Ce2 N7 152.39(8) . . ?
N13 Ce2 N9 106.14(8) . . ?
N13 Ce2 N11 119.45(8) . . ?
N13 Ce2 N8 120.20(8) . . ?
N13 Ce2 N10 84.65(8) . . ?
N7 Ce2 Ce1 43.43(5) . . ?
N7 Ce2 N9 73.90(7) . . ?
N7 Ce2 N8 32.28(7) . . ?
N7 Ce2 N10 83.14(7) . . ?
N15 Ce2 Ce1 148.01(6) . . ?
N15 Ce2 N13 86.92(8) . . ?
N15 Ce2 N7 104.66(8) . . ?
N15 Ce2 N12 79.23(8) . . ?
N15 Ce2 N16 34.12(8) . . ?
N15 Ce2 N14 94.09(8) . . ?
N15 Ce2 N9 154.41(8) . . ?
N15 Ce2 N11 80.06(8) . . ?
N15 Ce2 N8 111.18(8) . . ?
N15 Ce2 N10 171.56(8) . . ?
N12 Ce2 Ce1 115.83(6) . . ?
N12 Ce2 N13 86.07(8) . . ?
N12 Ce2 N7 120.38(8) . . ?
N12 Ce2 N16 112.69(8) . . ?
N12 Ce2 N14 119.69(8) . . ?
N12 Ce2 N9 79.84(8) . . ?
N12 Ce2 N11 33.48(8) . . ?
N12 Ce2 N8 151.32(8) . . ?
N12 Ce2 N10 99.78(8) . . ?
N16 Ce2 Ce1 119.86(6) . . ?
N16 Ce2 N13 95.59(8) . . ?
N16 Ce2 N7 81.95(8) . . ?
N16 Ce2 N9 155.83(8) . . ?
N16 Ce2 N11 104.23(8) . . ?
N16 Ce2 N8 78.34(8) . . ?
N16 Ce2 N10 147.48(8) . . ?
N14 Ce2 Ce1 100.98(6) . . ?
N14 Ce2 N13 33.64(8) . . ?
N14 Ce2 N7 119.27(8) . . ?
N14 Ce2 N16 83.34(8) . . ?
N14 Ce2 N9 109.05(8) . . ?
N14 Ce2 N11 153.08(8) . . ?
N14 Ce2 N8 87.04(8) . . ?
N14 Ce2 N10 79.06(7) . . ?
N9 Ce2 Ce1 38.87(5) . . ?
N11 Ce2 Ce1 97.44(6) . . ?
N11 Ce2 N7 87.56(8) . . ?
N11 Ce2 N9 74.36(7) . . ?
N11 Ce2 N8 119.66(8) . . ?
N11 Ce2 N10 103.82(8) . . ?
N8 Ce2 Ce1 42.74(5) . . ?
N8 Ce2 N9 81.61(7) . . ?
N8 Ce2 N10 73.67(7) . . ?
N10 Ce2 Ce1 39.71(5) . . ?
N10 Ce2 N9 30.59(7) . . ?
N6 N5 Ce1 75.02(15) . . ?
C12 N5 Ce1 174.8(2) . . ?
C12 N5 N6 109.1(2) . . ?
N4 N3 Ce1 74.63(14) . . ?
C7 N3 Ce1 176.1(2) . . ?
C7 N3 N4 108.3(2) . . ?
N5 N6 Ce1 71.05(14) . . ?
C14 N6 Ce1 176.8(2) . . ?
C14 N6 N5 108.3(2) . . ?
N14 N13 Ce2 73.03(14) . . ?
C32 N13 Ce2 178.7(2) . . ?
C32 N13 N14 108.3(2) . . ?
Ce2 N7 Ce1 97.68(8) . . ?
N8 N7 Ce1 73.53(14) . . ?
N8 N7 Ce2 76.12(14) . . ?
C17 N7 Ce1 116.20(18) . . ?
C17 N7 Ce2 145.79(19) . . ?
C17 N7 N8 107.8(2) . . ?
N16 N15 Ce2 75.26(14) . . ?
C37 N15 Ce2 173.3(2) . . ?
C37 N15 N16 108.6(2) . . ?
N11 N12 Ce2 75.23(14) . . ?
C29 N12 Ce2 170.0(2) . . ?
C29 N12 N11 108.6(2) . . ?
N15 N16 Ce2 70.62(14) . . ?
C39 N16 Ce2 173.9(2) . . ?
C39 N16 N15 108.0(2) . . ?
N2 N1 Ce1 72.64(14) . . ?
C2 N1 Ce1 172.1(2) . . ?
C2 N1 N2 108.4(2) . . ?
N13 N14 Ce2 73.33(14) . . ?
C34 N14 Ce2 178.5(2) . . ?
C34 N14 N13 108.2(2) . . ?
N3 N4 Ce1 71.48(14) . . ?
C9 N4 Ce1 177.5(2) . . ?
C9 N4 N3 108.1(2) . . ?
Ce1 N9 Ce2 98.09(8) . . ?
N10 N9 Ce1 75.93(13) . . ?
N10 N9 Ce2 70.68(13) . . ?
C22 N9 Ce1 141.24(19) . . ?
C22 N9 Ce2 119.89(18) . . ?
C22 N9 N10 107.9(2) . . ?
N1 N2 Ce1 73.92(14) . . ?
C4 N2 Ce1 171.8(2) . . ?
C4 N2 N1 108.4(2) . . ?
N12 N11 Ce2 71.29(14) . . ?
C27 N11 Ce2 171.0(2) . . ?
C27 N11 N12 108.5(2) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
Ce2 N8 Ce1 97.25(8) . . ?
N7 N8 Ce1 76.49(14) . . ?
N7 N8 Ce2 71.61(14) . . ?
C19 N8 Ce1 115.65(18) . . ?
C19 N8 Ce2 146.25(19) . . ?
C19 N8 N7 107.5(2) . . ?
Ce1 N10 Ce2 99.42(8) . . ?
N9 N10 Ce1 71.68(13) . . ?
N9 N10 Ce2 78.73(14) . . ?
C24 N10 Ce1 141.46(18) . . ?
C24 N10 Ce2 118.57(17) . . ?
C24 N10 N9 107.8(2) . . ?
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 . . ?
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 . . ?
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 . . ?
N16 C39 C38 108.8(3) . . ?
N16 C39 C40 121.6(3) . . ?
C38 C39 C40 129.6(3) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N9 C22 C21 120.8(3) . . ?
N9 C22 C23 108.9(2) . . ?
C23 C22 C21 130.2(3) . . ?
N12 C29 C28 108.3(3) . . ?
N12 C29 C30 121.3(3) . . ?
C28 C29 C30 130.4(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C29 C28 H28 126.9 . . ?
C29 C28 C27 106.2(3) . . ?
C27 C28 H28 126.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N8 C19 C20 121.3(3) . . ?
N8 C19 C18 109.4(3) . . ?
C18 C19 C20 129.3(3) . . ?
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 . . ?
N13 C32 C31 121.5(3) . . ?
N13 C32 C33 108.9(3) . . ?
C33 C32 C31 129.6(3) . . ?
N6 C14 C15 122.0(3) . . ?
N6 C14 C13 108.3(3) . . ?
C13 C14 C15 129.7(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C12 C11 120.7(3) . . ?
N5 C12 C13 108.0(3) . . ?
C13 C12 C11 131.3(3) . . ?
N3 C7 C6 121.2(3) . . ?
N3 C7 C8 108.9(3) . . ?
C8 C7 C6 129.9(3) . . ?
N1 C2 C1 120.8(3) . . ?
N1 C2 C3 108.6(3) . . ?
C3 C2 C1 130.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N10 C24 C25 120.6(3) . . ?
N10 C24 C23 109.1(3) . . ?
C23 C24 C25 130.3(3) . . ?
C39 C38 H38 126.9 . . ?
C37 C38 C39 106.2(3) . . ?
C37 C38 H38 126.9 . . ?
N11 C27 C28 108.3(3) . . ?
N11 C27 C26 121.5(3) . . ?
C28 C27 C26 130.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C18 H18 126.9 . . ?
C17 C18 C19 106.2(3) . . ?
C17 C18 H18 126.9 . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.3(3) . . ?
C12 C13 H13 126.8 . . ?
C22 C23 C24 106.3(3) . . ?
C22 C23 H23 126.9 . . ?
C24 C23 H23 126.9 . . ?
N2 C4 C5 121.4(3) . . ?
N2 C4 C3 108.5(3) . . ?
C3 C4 C5 130.0(3) . . ?
N4 C9 C10 121.2(3) . . ?
N4 C9 C8 109.1(3) . . ?
C8 C9 C10 129.7(3) . . ?
N7 C17 C16 121.0(3) . . ?
N7 C17 C18 109.0(3) . . ?
C18 C17 C16 130.0(3) . . ?
N14 C34 C35 121.4(3) . . ?
N14 C34 C33 108.7(3) . . ?
C33 C34 C35 129.9(3) . . ?
C32 C33 C34 105.9(3) . . ?
C32 C33 H33 127.0 . . ?
C34 C33 H33 127.0 . . ?
C2 C3 H3 126.9 . . ?
C4 C3 C2 106.1(3) . . ?
C4 C3 H3 126.9 . . ?
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 . . ?
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 C38 108.4(3) . . ?
N15 C37 C36 120.1(3) . . ?
C38 C37 C36 131.5(3) . . ?
C7 C8 C9 105.6(3) . . ?
C7 C8 H8 127.2 . . ?
C9 C8 H8 127.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C1S C2S H2S 119.5 . . ?
C1S C2S C3S 121.0(10) . . ?
C3S C2S H2S 119.5 . . ?
C5S C4S H4S 120.9 . . ?
C3S C4S H4S 120.9 . . ?
C3S C4S C5S 118.2(11) . . ?
C2S C1S C7S 120.4(10) . . ?
C6S C1S C2S 119.5(9) . . ?
C6S C1S C7S 120.0(10) . . ?
C1S C6S H6S 120.7 . . ?
C1S C6S C5S 118.6(11) . . ?
C5S C6S H6S 120.7 . . ?
C4S C5S H5S 118.7 . . ?
C6S C5S C4S 122.5(11) . . ?
C6S C5S H5S 118.7 . . ?
C2S C3S H3S 120.1 . . ?
C4S C3S C2S 119.9(11) . . ?
C4S C3S H3S 120.1 . . ?
C1S C7S H7SA 111.3 . . ?
C1S C7S H7SB 108.1 . . ?
C1S C7S H7SC 108.9 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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
Ce1 N5 N6 C14 -176.7(2) . . . . ?
Ce1 N3 N4 C9 -177.4(2) . . . . ?
Ce1 N7 N8 Ce2 102.51(6) . . . . ?
Ce1 N7 N8 C19 -113.0(2) . . . . ?
Ce1 N7 C17 C16 -99.0(3) . . . . ?
Ce1 N7 C17 C18 79.9(3) . . . . ?
Ce1 N1 N2 C4 -171.8(2) . . . . ?
Ce1 N9 N10 Ce2 -103.99(6) . . . . ?
Ce1 N9 N10 C24 139.38(19) . . . . ?
Ce1 N9 C22 C21 92.0(4) . . . . ?
Ce1 N9 C22 C23 -89.6(3) . . . . ?
Ce1 N8 C19 C20 97.3(3) . . . . ?
Ce1 N8 C19 C18 -82.8(3) . . . . ?
Ce1 N10 C24 C25 -96.7(3) . . . . ?
Ce1 N10 C24 C23 83.2(3) . . . . ?
Ce2 N13 N14 C34 180.0(2) . . . . ?
Ce2 N7 N8 Ce1 -102.51(6) . . . . ?
Ce2 N7 N8 C19 144.5(2) . . . . ?
Ce2 N7 C17 C16 89.6(4) . . . . ?
Ce2 N7 C17 C18 -91.5(4) . . . . ?
Ce2 N15 N16 C39 173.7(2) . . . . ?
Ce2 N12 N11 C27 170.5(2) . . . . ?
Ce2 N12 C29 C28 -112.1(12) . . . . ?
Ce2 N12 C29 C30 65.8(13) . . . . ?
Ce2 N9 N10 Ce1 103.99(6) . . . . ?
Ce2 N9 N10 C24 -116.63(19) . . . . ?
Ce2 N9 C22 C21 -100.7(3) . . . . ?
Ce2 N9 C22 C23 77.7(3) . . . . ?
Ce2 N8 C19 C20 -96.7(4) . . . . ?
Ce2 N8 C19 C18 83.2(4) . . . . ?
Ce2 N10 C24 C25 94.1(3) . . . . ?
Ce2 N10 C24 C23 -86.0(2) . . . . ?
N5 N6 C14 C15 -178.2(3) . . . . ?
N5 N6 C14 C13 0.2(3) . . . . ?
N5 C12 C13 C14 0.3(3) . . . . ?
N3 N4 C9 C10 179.7(3) . . . . ?
N3 N4 C9 C8 0.4(3) . . . . ?
N3 C7 C8 C9 0.6(3) . . . . ?
N6 N5 C12 C11 -178.8(3) . . . . ?
N6 N5 C12 C13 -0.1(3) . . . . ?
N6 C14 C13 C12 -0.3(3) . . . . ?
N13 N14 C34 C35 178.9(3) . . . . ?
N13 N14 C34 C33 -0.3(3) . . . . ?
N13 C32 C33 C34 -1.0(3) . . . . ?
N7 N8 C19 C20 -179.6(3) . . . . ?
N7 N8 C19 C18 0.3(3) . . . . ?
N15 N16 C39 C38 0.2(3) . . . . ?
N15 N16 C39 C40 -178.8(3) . . . . ?
N12 N11 C27 C28 0.5(3) . . . . ?
N12 N11 C27 C26 178.7(3) . . . . ?
N12 C29 C28 C27 1.0(4) . . . . ?
N16 N15 C37 C38 0.7(3) . . . . ?
N16 N15 C37 C36 -178.7(3) . . . . ?
N16 C39 C38 C37 0.2(3) . . . . ?
N1 N2 C4 C5 179.2(3) . . . . ?
N1 N2 C4 C3 -0.8(3) . . . . ?
N1 C2 C3 C4 -1.1(3) . . . . ?
N14 N13 C32 C31 -178.2(3) . . . . ?
N14 N13 C32 C33 0.8(3) . . . . ?
N14 C34 C33 C32 0.8(3) . . . . ?
N4 N3 C7 C6 179.5(3) . . . . ?
N4 N3 C7 C8 -0.4(3) . . . . ?
N4 C9 C8 C7 -0.6(4) . . . . ?
N9 N10 C24 C25 -179.3(2) . . . . ?
N9 N10 C24 C23 0.6(3) . . . . ?
N9 C22 C23 C24 0.3(3) . . . . ?
N2 N1 C2 C1 -177.9(2) . . . . ?
N2 N1 C2 C3 0.7(3) . . . . ?
N2 C4 C3 C2 1.1(3) . . . . ?
N11 N12 C29 C28 -0.7(3) . . . . ?
N11 N12 C29 C30 177.1(3) . . . . ?
C11 C12 C13 C14 178.7(3) . . . . ?
N8 N7 C17 C16 -179.0(3) . . . . ?
N8 N7 C17 C18 -0.1(3) . . . . ?
N8 C19 C18 C17 -0.3(3) . . . . ?
N10 N9 C22 C21 -178.3(3) . . . . ?
N10 N9 C22 C23 0.1(3) . . . . ?
N10 C24 C23 C22 -0.5(3) . . . . ?
C35 C34 C33 C32 -178.3(3) . . . . ?
C21 C22 C23 C24 178.4(3) . . . . ?
C25 C24 C23 C22 179.4(3) . . . . ?
C39 C38 C37 N15 -0.6(3) . . . . ?
C39 C38 C37 C36 178.7(4) . . . . ?
C10 C9 C8 C7 -179.8(3) . . . . ?
C22 N9 N10 Ce1 -139.8(2) . . . . ?
C22 N9 N10 Ce2 116.21(19) . . . . ?
C22 N9 N10 C24 -0.4(3) . . . . ?
C29 N12 N11 Ce2 -170.4(2) . . . . ?
C29 N12 N11 C27 0.1(3) . . . . ?
C29 C28 C27 N11 -0.9(4) . . . . ?
C29 C28 C27 C26 -179.0(3) . . . . ?
C5 C4 C3 C2 -178.8(3) . . . . ?
C6 C7 C8 C9 -179.3(3) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C19 C18 C17 N7 0.2(3) . . . . ?
C19 C18 C17 C16 179.0(3) . . . . ?
C32 N13 N14 Ce2 179.8(2) . . . . ?
C32 N13 N14 C34 -0.3(3) . . . . ?
C31 C32 C33 C34 178.0(3) . . . . ?
C12 N5 N6 Ce1 176.7(2) . . . . ?
C12 N5 N6 C14 -0.1(3) . . . . ?
C7 N3 N4 Ce1 177.4(2) . . . . ?
C7 N3 N4 C9 0.0(3) . . . . ?
C2 N1 N2 Ce1 171.8(2) . . . . ?
C2 N1 N2 C4 0.0(3) . . . . ?
C20 C19 C18 C17 179.6(3) . . . . ?
C15 C14 C13 C12 178.0(3) . . . . ?
C17 N7 N8 Ce1 112.9(2) . . . . ?
C17 N7 N8 Ce2 -144.6(2) . . . . ?
C17 N7 N8 C19 -0.1(3) . . . . ?
C30 C29 C28 C27 -176.6(3) . . . . ?
C37 N15 N16 Ce2 -174.3(2) . . . . ?
C37 N15 N16 C39 -0.6(3) . . . . ?
C40 C39 C38 C37 179.1(3) . . . . ?
C2S C1S C6S C5S -4(2) . . . . ?
C1S C2S C3S C4S -5(2) . . . . ?
C1S C6S C5S C4S 4(2) . . . . ?
C5S C4S C3S C2S 4(2) . . . . ?
C3S C2S C1S C6S 4(2) . . . . ?
C3S C2S C1S C7S -178.9(11) . . . . ?
C3S C4S C5S C6S -4(2) . . . . ?
C7S C1S C6S C5S 179.1(10) . . . . ?

_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_5b
_database_code_depnum_ccdc_archive 'CCDC 1441018'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_audit_creation_date             2015-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H79 Ce3 N20 O4'
_chemical_formula_sum            'C62 H79 Ce3 N20 O4'
_chemical_formula_weight         1588.81
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1911(10)
_cell_length_b                   15.5304(14)
_cell_length_c                   20.5161(18)
_cell_angle_alpha                96.1130(10)
_cell_angle_beta                 94.7260(10)
_cell_angle_gamma                106.0150(10)
_cell_volume                     3384.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.788
_cell_measurement_theta_min      2.554
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0450 after correction.
The Ratio of minimum to maximum transmission is 0.9345.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21728
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         4.013
_diffrn_ambient_temperature      99.9
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9587
_reflns_number_total             11598
_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         1.283
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         11598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0250P)²+0.4070P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C8(H8), N19(H19), C23(H23), C26(H26), C19(H19A), C3(H3), C30(H30),
 C50(H50), C14(H14), C25(H25), C45(H45), C7(H7), C9(H9), C24(H24), C55(H55),
 C60(H60), C10(H10), C35(H35)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C38(H38A,H38B,H38C), C57(H57A,H57B,H57C), C48(H48A,H48B,
 H48C), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C), C52(H52A,H52B,H52C), C62(H62A,
 H62B,H62C), C5(H5A,H5B,H5C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C), C42(H42A,
 H42B,H42C), C58(H58A,H58B,H58C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C43(H43A,H43B,H43C), C32(H32A,H32B,
 H32C)
;
_atom_sites_solution_hydrogens   mixed
_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
Ce2 Ce 0.04385(2) 0.95103(2) 0.29869(2) 0.00887(5) Uani 1 1 d . . . . .
Ce1 Ce 0.16103(2) 1.21758(2) 0.33497(2) 0.00986(5) Uani 1 1 d . . . . .
Ce3 Ce -0.15671(2) 0.76665(2) 0.15278(2) 0.01083(5) Uani 1 1 d . . . . .
O3 O 0.1760(2) 1.09172(15) 0.25668(10) 0.0105(5) Uani 1 1 d . . . . .
O2 O -0.1655(2) 0.87751(15) 0.24325(10) 0.0120(5) Uani 1 1 d . . . . .
N5 N 0.0421(3) 0.7501(2) 0.09733(14) 0.0156(7) Uani 1 1 d . . . . .
N8 N 0.3848(3) 1.22608(19) 0.28989(13) 0.0126(7) Uani 1 1 d . . . . .
O1 O -0.0199(2) 1.08876(15) 0.32567(10) 0.0112(5) Uani 1 1 d . . . . .
O4 O 0.0403(2) 0.88445(15) 0.18367(10) 0.0119(5) Uani 1 1 d . . . . .
C40 C 0.3610(3) 1.0707(2) 0.48625(16) 0.0149(8) Uani 1 1 d . . . . .
H40 H 0.4176 1.0672 0.5223 0.018 Uiso 1 1 calc R . . . .
N7 N 0.3862(3) 1.15872(19) 0.24115(13) 0.0117(6) Uani 1 1 d . . . . .
N2 N -0.1530(3) 1.16661(19) 0.36969(13) 0.0123(6) Uani 1 1 d . . . . .
N4 N -0.3806(3) 0.76897(19) 0.18635(13) 0.0133(7) Uani 1 1 d . . . . .
N3 N -0.3814(3) 0.82280(19) 0.24449(13) 0.0109(6) Uani 1 1 d . . . . .
N6 N 0.1541(3) 0.81404(19) 0.11611(13) 0.0111(6) Uani 1 1 d . . . . .
C8 C -0.1907(3) 1.0024(2) 0.37135(16) 0.0117(8) Uani 1 1 d . . . . .
H8 H -0.1797 1.0131 0.4182 0.014 Uiso 1 1 calc R . . . .
N19 N 0.0330(3) 1.1738(2) 0.17243(13) 0.0160(7) Uani 1 1 d . . . . .
H19 H 0.0655 1.1287 0.1758 0.019 Uiso 1 1 calc R . . . .
N11 N 0.2527(3) 1.12565(19) 0.41332(13) 0.0142(7) Uani 1 1 d . . . . .
N1 N -0.0512(3) 1.24244(19) 0.37801(13) 0.0147(7) Uani 1 1 d . . . . .
N12 N 0.2149(3) 1.0315(2) 0.39856(13) 0.0144(7) Uani 1 1 d . . . . .
N20 N 0.0310(3) 1.23544(19) 0.22464(13) 0.0142(7) Uani 1 1 d . . . . .
N14 N 0.0368(3) 0.7928(2) 0.31456(13) 0.0156(7) Uani 1 1 d . . . . .
N16 N -0.2160(3) 0.5975(2) 0.15503(13) 0.0168(7) Uani 1 1 d . . . . .
C2 C -0.0940(4) 1.3083(2) 0.40751(16) 0.0174(8) Uani 1 1 d . . . . .
C12 C -0.5265(3) 0.8437(3) 0.32932(16) 0.0206(9) Uani 1 1 d . . . . .
H12A H -0.4835 0.8280 0.3679 0.031 Uiso 1 1 calc GR . . . .
H12B H -0.6172 0.8235 0.3309 0.031 Uiso 1 1 calc GR . . . .
H12C H -0.4994 0.9094 0.3296 0.031 Uiso 1 1 calc GR . . . .
C23 C 0.2553(3) 0.9135(2) 0.21926(15) 0.0120(8) Uani 1 1 d . . . . .
H23 H 0.2786 0.8639 0.2342 0.014 Uiso 1 1 calc R . . . .
N13 N -0.0089(3) 0.83100(19) 0.36813(13) 0.0138(7) Uani 1 1 d . . . . .
C39 C 0.3413(3) 1.1484(2) 0.46599(16) 0.0155(8) Uani 1 1 d . . . . .
N10 N 0.2579(3) 1.3744(2) 0.39706(14) 0.0180(7) Uani 1 1 d . . . . .
N15 N -0.2295(3) 0.6414(2) 0.21555(13) 0.0160(7) Uani 1 1 d . . . . .
N18 N -0.2466(3) 0.8296(2) 0.05847(14) 0.0192(7) Uani 1 1 d . . . . .
C26 C 0.3090(3) 0.9967(2) 0.24961(15) 0.0109(8) Uani 1 1 d . . . . .
H26 H 0.3689 1.0060 0.2872 0.013 Uiso 1 1 calc R . . . .
C38 C 0.4038(4) 1.2453(3) 0.49478(17) 0.0227(9) Uani 1 1 d . . . . .
H38A H 0.3784 1.2567 0.5387 0.034 Uiso 1 1 calc GR . . . .
H38B H 0.3788 1.2853 0.4661 0.034 Uiso 1 1 calc GR . . . .
H38C H 0.4949 1.2568 0.4984 0.034 Uiso 1 1 calc GR . . . .
N17 N -0.2530(3) 0.7408(2) 0.03621(14) 0.0210(7) Uani 1 1 d . . . . .
N9 N 0.2464(3) 1.3780(2) 0.32928(14) 0.0170(7) Uani 1 1 d . . . . .
C4 C -0.2573(3) 1.1844(2) 0.39103(16) 0.0144(8) Uani 1 1 d . . . . .
C20 C 0.2482(3) 0.7949(2) 0.08492(16) 0.0155(8) Uani 1 1 d . . . . .
C19 C 0.1944(4) 0.7139(2) 0.04444(17) 0.0190(9) Uani 1 1 d . . . . .
H19A H 0.2356 0.6818 0.0164 0.023 Uiso 1 1 calc R . . . .
C57 C -0.3381(4) 0.9492(3) 0.02587(19) 0.0274(10) Uani 1 1 d . . . . .
H57A H -0.3102 0.9754 0.0721 0.041 Uiso 1 1 calc GR . . . .
H57B H -0.4265 0.9458 0.0154 0.041 Uiso 1 1 calc GR . . . .
H57C H -0.2878 0.9873 -0.0029 0.041 Uiso 1 1 calc GR . . . .
C3 C -0.2190(4) 1.2754(2) 0.41677(17) 0.0177(8) Uani 1 1 d . . . . .
H3 H -0.2689 1.3087 0.4369 0.021 Uiso 1 1 calc R . . . .
C48 C -0.3291(4) 0.6110(3) 0.31685(17) 0.0279(10) Uani 1 1 d . . . . .
H48A H -0.2894 0.6761 0.3289 0.042 Uiso 1 1 calc GR . . . .
H48B H -0.2989 0.5783 0.3498 0.042 Uiso 1 1 calc GR . . . .
H48C H -0.4201 0.5984 0.3154 0.042 Uiso 1 1 calc GR . . . .
C59 C -0.0200(4) 1.1893(3) 0.11533(16) 0.0202(9) Uani 1 1 d . . . . .
C22 C 0.1561(3) 0.8978(2) 0.16042(15) 0.0118(8) Uani 1 1 d . . . . .
C13 C -0.4951(3) 0.7982(2) 0.26747(16) 0.0135(8) Uani 1 1 d . . . . .
C30 C 0.5737(3) 1.2534(2) 0.25213(16) 0.0154(8) Uani 1 1 d . . . . .
H30 H 0.6582 1.2826 0.2469 0.019 Uiso 1 1 calc R . . . .
C50 C -0.3276(4) 0.4951(3) 0.21290(18) 0.0225(9) Uani 1 1 d . . . . .
H50 H -0.3744 0.4395 0.2251 0.027 Uiso 1 1 calc R . . . .
C41 C 0.2815(3) 0.9990(2) 0.44321(15) 0.0129(8) Uani 1 1 d . . . . .
C27 C 0.2762(3) 1.0775(2) 0.22514(15) 0.0111(7) Uani 1 1 d . . . . .
C14 C -0.5683(3) 0.7259(2) 0.22414(16) 0.0166(8) Uani 1 1 d . . . . .
H14 H -0.6527 0.6935 0.2268 0.020 Uiso 1 1 calc R . . . .
C25 C 0.2373(3) 1.0598(2) 0.15098(15) 0.0112(8) Uani 1 1 d . . . . .
H25 H 0.2550 1.1086 0.1256 0.013 Uiso 1 1 calc R . . . .
C45 C -0.0031(4) 0.6930(3) 0.38660(18) 0.0227(9) Uani 1 1 d . . . . .
H45 H -0.0103 0.6399 0.4069 0.027 Uiso 1 1 calc R . . . .
C7 C -0.2200(3) 1.0653(2) 0.26541(15) 0.0112(8) Uani 1 1 d . . . . .
H7 H -0.2246 1.1159 0.2442 0.013 Uiso 1 1 calc R . . . .
C18 C 0.0668(4) 0.6886(3) 0.05304(17) 0.0194(9) Uani 1 1 d . . . . .
C28 C 0.5291(3) 1.1090(2) 0.16654(16) 0.0170(8) Uani 1 1 d . . . . .
H28A H 0.5187 1.0503 0.1824 0.026 Uiso 1 1 calc GR . . . .
H28B H 0.6157 1.1332 0.1574 0.026 Uiso 1 1 calc GR . . . .
H28C H 0.4722 1.1014 0.1260 0.026 Uiso 1 1 calc GR . . . .
C21 C 0.3795(3) 0.8549(3) 0.09400(18) 0.0207(9) Uani 1 1 d . . . . .
H21A H 0.3802 0.9147 0.0824 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.4299 0.8286 0.0654 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.4148 0.8610 0.1402 0.031 Uiso 1 1 calc GR . . . .
C54 C -0.3310(4) 0.7143(3) -0.02024(18) 0.0252(10) Uani 1 1 d . . . . .
C52 C -0.2779(4) 0.4406(3) 0.09573(19) 0.0310(10) Uani 1 1 d . . . . .
H52A H -0.3067 0.4608 0.0552 0.047 Uiso 1 1 calc GR . . . .
H52B H -0.3353 0.3822 0.1012 0.047 Uiso 1 1 calc GR . . . .
H52C H -0.1937 0.4343 0.0929 0.047 Uiso 1 1 calc GR . . . .
C31 C 0.5006(3) 1.2840(2) 0.29598(16) 0.0149(8) Uani 1 1 d . . . . .
C61 C -0.0275(3) 1.2905(2) 0.19898(17) 0.0171(8) Uani 1 1 d . . . . .
C9 C -0.2455(3) 0.9194(2) 0.34105(15) 0.0120(8) Uani 1 1 d . . . . .
H9 H -0.2711 0.8712 0.3664 0.014 Uiso 1 1 calc R . . . .
C29 C 0.4996(3) 1.1728(2) 0.21799(16) 0.0139(8) Uani 1 1 d . . . . .
C11 C -0.2678(3) 0.9003(2) 0.26600(15) 0.0115(8) Uani 1 1 d . . . . .
C6 C -0.1452(3) 1.0806(2) 0.33273(15) 0.0111(8) Uani 1 1 d . . . . .
C24 C 0.1790(3) 0.9772(2) 0.12157(16) 0.0126(8) Uani 1 1 d . . . . .
H24 H 0.1513 0.9675 0.0756 0.015 Uiso 1 1 calc R . . . .
C62 C -0.0494(4) 1.3688(3) 0.24103(17) 0.0232(9) Uani 1 1 d . . . . .
H62A H -0.1059 1.3460 0.2734 0.035 Uiso 1 1 calc GR . . . .
H62B H -0.0872 1.4038 0.2130 0.035 Uiso 1 1 calc GR . . . .
H62C H 0.0305 1.4075 0.2642 0.035 Uiso 1 1 calc GR . . . .
C56 C -0.3225(4) 0.8554(3) 0.01507(17) 0.0215(9) Uani 1 1 d . . . . .
C5 C -0.3824(3) 1.1170(3) 0.38391(18) 0.0195(9) Uani 1 1 d . . . . .
H5A H -0.4089 1.0935 0.3372 0.029 Uiso 1 1 calc GR . . . .
H5B H -0.4430 1.1460 0.4012 0.029 Uiso 1 1 calc GR . . . .
H5C H -0.3780 1.0672 0.4087 0.029 Uiso 1 1 calc GR . . . .
C33 C 0.2973(4) 1.4867(3) 0.2496(2) 0.0339(11) Uani 1 1 d . . . . .
H33A H 0.2726 1.4306 0.2186 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.3830 1.5211 0.2446 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.2403 1.5230 0.2404 0.051 Uiso 1 1 calc GR . . . .
C55 C -0.3777(4) 0.7844(3) -0.03561(18) 0.0254(10) Uani 1 1 d . . . . .
H55 H -0.4348 0.7843 -0.0726 0.031 Uiso 1 1 calc R . . . .
C60 C -0.0608(4) 1.2637(3) 0.13119(17) 0.0241(9) Uani 1 1 d . . . . .
H60 H -0.1034 1.2916 0.1017 0.029 Uiso 1 1 calc R . . . .
C46 C 0.0392(3) 0.7094(2) 0.32564(18) 0.0185(8) Uani 1 1 d . . . . .
C10 C -0.2795(3) 0.9824(2) 0.23542(15) 0.0114(8) Uani 1 1 d . . . . .
H10 H -0.3297 0.9747 0.1944 0.014 Uiso 1 1 calc R . . . .
C1 C -0.0108(4) 1.4029(2) 0.4269(2) 0.0262(10) Uani 1 1 d . . . . .
H1A H 0.0382 1.4071 0.4696 0.039 Uiso 1 1 calc GR . . . .
H1B H -0.0621 1.4448 0.4305 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.0460 1.4189 0.3934 0.039 Uiso 1 1 calc GR . . . .
C42 C 0.2669(4) 0.9001(2) 0.44336(17) 0.0191(9) Uani 1 1 d . . . . .
H42A H 0.3480 0.8914 0.4577 0.029 Uiso 1 1 calc GR . . . .
H42B H 0.2364 0.8680 0.3987 0.029 Uiso 1 1 calc GR . . . .
H42C H 0.2067 0.8762 0.4738 0.029 Uiso 1 1 calc GR . . . .
C58 C -0.0200(4) 1.1339(3) 0.05052(17) 0.0316(11) Uani 1 1 d . . . . .
H58A H 0.0625 1.1537 0.0351 0.047 Uiso 1 1 calc GR . . . .
H58B H -0.0836 1.1421 0.0179 0.047 Uiso 1 1 calc GR . . . .
H58C H -0.0390 1.0699 0.0564 0.047 Uiso 1 1 calc GR . . . .
C16 C -0.5242(4) 0.6358(3) 0.11748(18) 0.0226(9) Uani 1 1 d . . . . .
H16A H -0.4935 0.6616 0.0783 0.034 Uiso 1 1 calc GR . . . .
H16B H -0.6150 0.6084 0.1091 0.034 Uiso 1 1 calc GR . . . .
H16C H -0.4835 0.5896 0.1273 0.034 Uiso 1 1 calc GR . . . .
C17 C -0.0360(4) 0.6083(3) 0.0209(2) 0.0335(11) Uani 1 1 d . . . . .
H17A H -0.0348 0.5561 0.0437 0.050 Uiso 1 1 calc GR . . . .
H17B H -0.0241 0.5950 -0.0254 0.050 Uiso 1 1 calc GR . . . .
H17C H -0.1167 0.6209 0.0235 0.050 Uiso 1 1 calc GR . . . .
C15 C -0.4946(3) 0.7093(2) 0.17526(17) 0.0154(8) Uani 1 1 d . . . . .
C37 C 0.3292(5) 1.4799(4) 0.5012(2) 0.0407(13) Uani 1 1 d . . . . .
H37A H 0.264(5) 1.496(3) 0.517(2) 0.061 Uiso 1 1 d R . . . .
H37B H 0.385(5) 1.527(4) 0.511(3) 0.061 Uiso 1 1 d R . . . .
H37C H 0.324(5) 1.431(4) 0.520(2) 0.061 Uiso 1 1 d R . . . .
C47 C 0.0782(4) 0.6481(3) 0.2755(2) 0.0294(10) Uani 1 1 d . . . . .
H47A H 0.0046 0.5995 0.2548 0.044 Uiso 1 1 calc GR . . . .
H47B H 0.1384 0.6219 0.2973 0.044 Uiso 1 1 calc GR . . . .
H47C H 0.1172 0.6828 0.2417 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.3315(4) 1.5187(3) 0.3798(2) 0.0298(10) Uani 1 1 d . . . . .
H35 H 0.3671 1.5824 0.3873 0.036 Uiso 1 1 calc R . . . .
C53 C -0.3568(5) 0.6204(3) -0.0571(2) 0.0396(12) Uani 1 1 d . . . . .
H53A H -0.2845 0.6163 -0.0798 0.059 Uiso 1 1 calc GR . . . .
H53B H -0.4308 0.6079 -0.0896 0.059 Uiso 1 1 calc GR . . . .
H53C H -0.3720 0.5761 -0.0259 0.059 Uiso 1 1 calc GR . . . .
C49 C -0.2966(3) 0.5807(2) 0.24979(17) 0.0172(8) Uani 1 1 d . . . . .
C43 C -0.0803(4) 0.7950(3) 0.47483(17) 0.0283(10) Uani 1 1 d . . . . .
H43A H -0.0096 0.8263 0.5082 0.042 Uiso 1 1 calc GR . . . .
H43B H -0.1295 0.7398 0.4901 0.042 Uiso 1 1 calc GR . . . .
H43C H -0.1333 0.8347 0.4676 0.042 Uiso 1 1 calc GR . . . .
C51 C -0.2749(4) 0.5090(2) 0.15390(18) 0.0207(9) Uani 1 1 d . . . . .
C32 C 0.5361(4) 1.3687(2) 0.34447(17) 0.0204(9) Uani 1 1 d . . . . .
H32A H 0.5017 1.4140 0.3265 0.031 Uiso 1 1 calc GR . . . .
H32B H 0.6275 1.3921 0.3526 0.031 Uiso 1 1 calc GR . . . .
H32C H 0.5023 1.3552 0.3860 0.031 Uiso 1 1 calc GR . . . .
C44 C -0.0324(3) 0.7707(3) 0.41148(17) 0.0190(9) Uani 1 1 d . . . . .
C34 C 0.2914(4) 1.4644(3) 0.31901(19) 0.0230(9) Uani 1 1 d . . . . .
C36 C 0.3087(4) 1.4602(3) 0.42709(19) 0.0251(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce2 Ce1 3.9494(4) . ?
Ce2 Ce3 3.9648(4) . ?
Ce2 O3 2.556(2) . ?
Ce2 O2 2.428(2) . ?
Ce2 O1 2.459(2) . ?
Ce2 O4 2.466(2) . ?
Ce2 N12 2.629(3) . ?
Ce2 N14 2.493(3) . ?
Ce2 N13 2.439(3) . ?
Ce1 O3 2.446(2) . ?
Ce1 N8 2.714(3) . ?
Ce1 O1 2.399(2) . ?
Ce1 N11 2.588(3) . ?
Ce1 N1 2.710(3) . ?
Ce1 N20 2.671(3) . ?
Ce1 N10 2.527(3) . ?
Ce1 N9 2.428(3) . ?
Ce3 O2 2.421(2) . ?
Ce3 N5 2.642(3) . ?
Ce3 O4 2.430(2) . ?
Ce3 N4 2.661(3) . ?
Ce3 N16 2.533(3) . ?
Ce3 N15 2.436(3) . ?
Ce3 N18 2.518(3) . ?
Ce3 N17 2.485(3) . ?
O3 C27 1.397(4) . ?
O2 C11 1.389(4) . ?
N5 N6 1.363(4) . ?
N5 C18 1.347(4) . ?
N8 N7 1.372(4) . ?
N8 C31 1.346(4) . ?
O1 C6 1.395(4) . ?
O4 C22 1.388(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(5) . ?
C40 C41 1.388(5) . ?
N7 C27 1.484(4) . ?
N7 C29 1.361(4) . ?
N2 N1 1.378(4) . ?
N2 C4 1.366(4) . ?
N2 C6 1.492(4) . ?
N4 N3 1.384(4) . ?
N4 C15 1.339(4) . ?
N3 C13 1.363(4) . ?
N3 C11 1.487(4) . ?
N6 C20 1.360(4) . ?
N6 C22 1.499(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.325(5) . ?
C8 C6 1.514(4) . ?
N19 H19 0.8800 . ?
N19 N20 1.364(4) . ?
N19 C59 1.344(4) . ?
N11 N12 1.397(4) . ?
N11 C39 1.351(4) . ?
N1 C2 1.353(4) . ?
N12 C41 1.357(4) . ?
N20 C61 1.336(4) . ?
N14 N13 1.394(4) . ?
N14 C46 1.346(4) . ?
N16 N15 1.392(4) . ?
N16 C51 1.346(5) . ?
C2 C3 1.387(5) . ?
C2 C1 1.498(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.501(5) . ?
C23 H23 0.9500 . ?
C23 C26 1.326(5) . ?
C23 C22 1.522(5) . ?
N13 C44 1.348(4) . ?
C39 C38 1.504(5) . ?
N10 N9 1.394(4) . ?
N10 C36 1.352(5) . ?
N15 C49 1.335(4) . ?
N18 N17 1.387(4) . ?
N18 C56 1.346(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.523(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N17 C54 1.344(5) . ?
N9 C34 1.344(5) . ?
C4 C3 1.388(5) . ?
C4 C5 1.484(5) . ?
C20 C19 1.382(5) . ?
C20 C21 1.493(5) . ?
C19 H19A 0.9500 . ?
C19 C18 1.404(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.510(5) . ?
C3 H3 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.512(5) . ?
C59 C60 1.373(5) . ?
C59 C58 1.505(5) . ?
C22 C24 1.513(4) . ?
C13 C14 1.371(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(5) . ?
C30 C29 1.374(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.396(5) . ?
C50 C51 1.401(5) . ?
C41 C42 1.500(5) . ?
C27 C25 1.522(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.320(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C45 C44 1.392(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.515(4) . ?
C7 C10 1.330(5) . ?
C18 C17 1.491(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.491(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C54 C55 1.386(6) . ?
C54 C53 1.509(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.503(5) . ?
C31 C32 1.498(5) . ?
C61 C62 1.503(5) . ?
C61 C60 1.397(5) . ?
C9 H9 0.9500 . ?
C9 C11 1.523(4) . ?
C11 C10 1.511(5) . ?
C24 H24 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C56 C55 1.397(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.503(5) . ?
C55 H55 0.9500 . ?
C60 H60 0.9500 . ?
C46 C47 1.500(5) . ?
C10 H10 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.502(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C37 H37A 0.90(5) . ?
C37 H37B 0.82(5) . ?
C37 H37C 0.88(5) . ?
C37 C36 1.505(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.393(5) . ?
C35 C36 1.390(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.497(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
Ce1 Ce2 Ce3 136.820(7) . . ?
O3 Ce2 Ce1 36.90(5) . . ?
O3 Ce2 Ce3 112.24(5) . . ?
O3 Ce2 N12 75.74(8) . . ?
O2 Ce2 Ce1 119.34(5) . . ?
O2 Ce2 Ce3 35.10(5) . . ?
O2 Ce2 O3 118.58(7) . . ?
O2 Ce2 O1 88.82(8) . . ?
O2 Ce2 O4 66.32(7) . . ?
O2 Ce2 N12 156.55(8) . . ?
O2 Ce2 N14 82.36(9) . . ?
O2 Ce2 N13 83.53(9) . . ?
O1 Ce2 Ce1 35.12(5) . . ?
O1 Ce2 Ce3 118.45(5) . . ?
O1 Ce2 O3 65.07(7) . . ?
O1 Ce2 O4 121.95(7) . . ?
O1 Ce2 N12 80.65(8) . . ?
O1 Ce2 N14 151.02(8) . . ?
O4 Ce2 Ce1 116.13(5) . . ?
O4 Ce2 Ce3 35.63(5) . . ?
O4 Ce2 O3 81.78(7) . . ?
O4 Ce2 N12 136.78(8) . . ?
O4 Ce2 N14 79.41(8) . . ?
N12 Ce2 Ce1 59.77(6) . . ?
N12 Ce2 Ce3 160.86(6) . . ?
N14 Ce2 Ce1 156.53(7) . . ?
N14 Ce2 Ce3 66.06(7) . . ?
N14 Ce2 O3 142.60(8) . . ?
N14 Ce2 N12 96.79(9) . . ?
N13 Ce2 Ce1 133.90(7) . . ?
N13 Ce2 Ce3 85.64(7) . . ?
N13 Ce2 O3 157.89(8) . . ?
N13 Ce2 O1 118.92(8) . . ?
N13 Ce2 O4 109.64(8) . . ?
N13 Ce2 N12 83.38(9) . . ?
N13 Ce2 N14 32.80(9) . . ?
O3 Ce1 Ce2 38.84(5) . . ?
O3 Ce1 N8 61.53(8) . . ?
O3 Ce1 N11 79.04(8) . . ?
O3 Ce1 N1 126.51(8) . . ?
O3 Ce1 N20 77.02(8) . . ?
O3 Ce1 N10 149.85(8) . . ?
N8 Ce1 Ce2 93.09(6) . . ?
O1 Ce1 Ce2 36.11(5) . . ?
O1 Ce1 O3 67.65(7) . . ?
O1 Ce1 N8 128.00(8) . . ?
O1 Ce1 N11 82.23(8) . . ?
O1 Ce1 N1 61.76(8) . . ?
O1 Ce1 N20 78.32(8) . . ?
O1 Ce1 N10 142.37(8) . . ?
O1 Ce1 N9 148.25(9) . . ?
N11 Ce1 Ce2 61.64(6) . . ?
N11 Ce1 N8 78.29(8) . . ?
N11 Ce1 N1 109.18(8) . . ?
N11 Ce1 N20 153.51(9) . . ?
N1 Ce1 Ce2 97.21(6) . . ?
N1 Ce1 N8 169.31(8) . . ?
N20 Ce1 Ce2 92.32(6) . . ?
N20 Ce1 N8 99.82(8) . . ?
N20 Ce1 N1 76.98(8) . . ?
N10 Ce1 Ce2 159.95(7) . . ?
N10 Ce1 N8 88.51(9) . . ?
N10 Ce1 N11 99.28(9) . . ?
N10 Ce1 N1 82.79(9) . . ?
N10 Ce1 N20 107.12(9) . . ?
N9 Ce1 Ce2 165.67(7) . . ?
N9 Ce1 O3 127.19(8) . . ?
N9 Ce1 N8 77.59(9) . . ?
N9 Ce1 N11 125.54(10) . . ?
N9 Ce1 N1 91.75(9) . . ?
N9 Ce1 N20 78.79(9) . . ?
N9 Ce1 N10 32.61(9) . . ?
O2 Ce3 Ce2 35.21(5) . . ?
O2 Ce3 N5 127.87(8) . . ?
O2 Ce3 O4 66.97(7) . . ?
O2 Ce3 N4 61.91(8) . . ?
O2 Ce3 N16 124.99(8) . . ?
O2 Ce3 N15 92.53(8) . . ?
O2 Ce3 N18 99.48(9) . . ?
O2 Ce3 N17 129.92(9) . . ?
N5 Ce3 Ce2 93.59(6) . . ?
N5 Ce3 N4 169.13(9) . . ?
O4 Ce3 Ce2 36.23(5) . . ?
O4 Ce3 N5 61.37(8) . . ?
O4 Ce3 N4 127.19(8) . . ?
O4 Ce3 N16 131.92(9) . . ?
O4 Ce3 N15 123.33(8) . . ?
O4 Ce3 N18 99.66(9) . . ?
O4 Ce3 N17 118.22(9) . . ?
N4 Ce3 Ce2 96.71(6) . . ?
N16 Ce3 Ce2 124.89(6) . . ?
N16 Ce3 N5 87.21(9) . . ?
N16 Ce3 N4 89.75(9) . . ?
N15 Ce3 Ce2 98.96(7) . . ?
N15 Ce3 N5 109.53(9) . . ?
N15 Ce3 N4 72.31(9) . . ?
N15 Ce3 N16 32.46(9) . . ?
N15 Ce3 N18 136.55(10) . . ?
N15 Ce3 N17 115.17(10) . . ?
N18 Ce3 Ce2 114.73(7) . . ?
N18 Ce3 N5 95.48(9) . . ?
N18 Ce3 N4 77.04(9) . . ?
N18 Ce3 N16 120.03(10) . . ?
N17 Ce3 Ce2 144.94(7) . . ?
N17 Ce3 N5 82.84(10) . . ?
N17 Ce3 N4 86.72(9) . . ?
N17 Ce3 N16 89.89(10) . . ?
N17 Ce3 N18 32.19(10) . . ?
Ce1 O3 Ce2 104.26(7) . . ?
C27 O3 Ce2 113.71(18) . . ?
C27 O3 Ce1 131.39(19) . . ?
Ce3 O2 Ce2 109.70(9) . . ?
C11 O2 Ce2 120.22(18) . . ?
C11 O2 Ce3 130.07(19) . . ?
N6 N5 Ce3 119.10(19) . . ?
C18 N5 Ce3 135.8(2) . . ?
C18 N5 N6 105.0(3) . . ?
N7 N8 Ce1 116.6(2) . . ?
C31 N8 Ce1 138.6(2) . . ?
C31 N8 N7 104.4(3) . . ?
Ce1 O1 Ce2 108.77(9) . . ?
C6 O1 Ce2 118.95(19) . . ?
C6 O1 Ce1 132.3(2) . . ?
Ce3 O4 Ce2 108.14(8) . . ?
C22 O4 Ce2 115.67(18) . . ?
C22 O4 Ce3 131.90(19) . . ?
C39 C40 H40 126.9 . . ?
C39 C40 C41 106.2(3) . . ?
C41 C40 H40 126.9 . . ?
N8 N7 C27 119.7(3) . . ?
C29 N7 N8 112.2(3) . . ?
C29 N7 C27 127.7(3) . . ?
N1 N2 C6 119.8(3) . . ?
C4 N2 N1 112.5(3) . . ?
C4 N2 C6 127.1(3) . . ?
N3 N4 Ce3 116.3(2) . . ?
C15 N4 Ce3 133.9(2) . . ?
C15 N4 N3 105.0(3) . . ?
N4 N3 C11 116.4(3) . . ?
C13 N3 N4 111.1(3) . . ?
C13 N3 C11 132.1(3) . . ?
N5 N6 C22 118.4(3) . . ?
C20 N6 N5 112.3(3) . . ?
C20 N6 C22 128.9(3) . . ?
C9 C8 H8 119.4 . . ?
C9 C8 C6 121.3(3) . . ?
C6 C8 H8 119.4 . . ?
N20 N19 H19 123.6 . . ?
C59 N19 H19 123.6 . . ?
C59 N19 N20 112.8(3) . . ?
N12 N11 Ce1 118.05(19) . . ?
C39 N11 Ce1 133.8(2) . . ?
C39 N11 N12 107.9(3) . . ?
N2 N1 Ce1 115.67(19) . . ?
C2 N1 Ce1 140.3(2) . . ?
C2 N1 N2 104.0(3) . . ?
N11 N12 Ce2 120.42(19) . . ?
C41 N12 Ce2 132.3(2) . . ?
C41 N12 N11 107.3(3) . . ?
N19 N20 Ce1 112.9(2) . . ?
C61 N20 Ce1 142.0(2) . . ?
C61 N20 N19 104.6(3) . . ?
N13 N14 Ce2 71.48(16) . . ?
C46 N14 Ce2 176.6(3) . . ?
C46 N14 N13 107.8(3) . . ?
N15 N16 Ce3 69.96(17) . . ?
C51 N16 Ce3 166.6(3) . . ?
C51 N16 N15 107.0(3) . . ?
N1 C2 C3 111.2(3) . . ?
N1 C2 C1 121.5(3) . . ?
C3 C2 C1 127.2(3) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C26 C23 H23 120.2 . . ?
C26 C23 C22 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
N14 N13 Ce2 75.72(16) . . ?
C44 N13 Ce2 174.5(2) . . ?
C44 N13 N14 108.1(3) . . ?
C40 C39 C38 128.6(3) . . ?
N11 C39 C40 109.4(3) . . ?
N11 C39 C38 122.0(3) . . ?
N9 N10 Ce1 69.80(17) . . ?
C36 N10 Ce1 176.8(3) . . ?
C36 N10 N9 107.0(3) . . ?
N16 N15 Ce3 77.58(17) . . ?
C49 N15 Ce3 164.5(2) . . ?
C49 N15 N16 109.0(3) . . ?
N17 N18 Ce3 72.60(17) . . ?
C56 N18 Ce3 165.1(2) . . ?
C56 N18 N17 107.1(3) . . ?
C23 C26 H26 119.5 . . ?
C23 C26 C27 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N18 N17 Ce3 75.21(17) . . ?
C54 N17 Ce3 165.2(3) . . ?
C54 N17 N18 108.4(3) . . ?
N10 N9 Ce1 77.59(18) . . ?
C34 N9 Ce1 173.8(3) . . ?
C34 N9 N10 108.6(3) . . ?
N2 C4 C3 105.2(3) . . ?
N2 C4 C5 124.2(3) . . ?
C3 C4 C5 130.5(3) . . ?
N6 C20 C19 105.9(3) . . ?
N6 C20 C21 123.9(3) . . ?
C19 C20 C21 130.2(3) . . ?
C20 C19 H19A 126.8 . . ?
C20 C19 C18 106.3(3) . . ?
C18 C19 H19A 126.8 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
N19 C59 C60 105.5(3) . . ?
N19 C59 C58 122.0(3) . . ?
C60 C59 C58 132.3(3) . . ?
O4 C22 N6 108.3(3) . . ?
O4 C22 C23 108.3(2) . . ?
O4 C22 C24 109.1(3) . . ?
N6 C22 C23 109.6(3) . . ?
N6 C22 C24 109.5(2) . . ?
C24 C22 C23 112.0(3) . . ?
N3 C13 C12 124.2(3) . . ?
N3 C13 C14 106.5(3) . . ?
C14 C13 C12 129.3(3) . . ?
C31 C30 H30 126.7 . . ?
C29 C30 H30 126.7 . . ?
C29 C30 C31 106.7(3) . . ?
C49 C50 H50 127.5 . . ?
C49 C50 C51 105.1(3) . . ?
C51 C50 H50 127.5 . . ?
C40 C41 C42 127.6(3) . . ?
N12 C41 C40 109.3(3) . . ?
N12 C41 C42 123.1(3) . . ?
O3 C27 N7 109.8(3) . . ?
O3 C27 C26 108.5(3) . . ?
O3 C27 C25 108.6(3) . . ?
N7 C27 C26 109.5(3) . . ?
N7 C27 C25 109.6(3) . . ?
C25 C27 C26 110.9(3) . . ?
C13 C14 H14 126.6 . . ?
C13 C14 C15 106.7(3) . . ?
C15 C14 H14 126.6 . . ?
C27 C25 H25 119.7 . . ?
C24 C25 C27 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C46 C45 H45 127.1 . . ?
C44 C45 H45 127.1 . . ?
C44 C45 C46 105.7(3) . . ?
C6 C7 H7 119.3 . . ?
C10 C7 H7 119.3 . . ?
C10 C7 C6 121.4(3) . . ?
N5 C18 C19 110.4(3) . . ?
N5 C18 C17 120.0(3) . . ?
C19 C18 C17 129.6(3) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N17 C54 C55 109.6(4) . . ?
N17 C54 C53 121.2(4) . . ?
C55 C54 C53 129.2(4) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
N8 C31 C30 110.8(3) . . ?
N8 C31 C32 120.8(3) . . ?
C30 C31 C32 128.4(3) . . ?
N20 C61 C62 121.5(3) . . ?
N20 C61 C60 110.2(3) . . ?
C60 C61 C62 128.3(3) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C11 120.7(3) . . ?
C11 C9 H9 119.6 . . ?
N7 C29 C30 105.9(3) . . ?
N7 C29 C28 123.8(3) . . ?
C30 C29 C28 130.4(3) . . ?
O2 C11 N3 108.4(3) . . ?
O2 C11 C9 108.4(3) . . ?
O2 C11 C10 107.5(3) . . ?
N3 C11 C9 110.3(3) . . ?
N3 C11 C10 110.3(3) . . ?
C10 C11 C9 111.9(3) . . ?
O1 C6 N2 108.3(3) . . ?
O1 C6 C8 107.1(3) . . ?
O1 C6 C7 109.9(2) . . ?
N2 C6 C8 110.6(3) . . ?
N2 C6 C7 108.9(3) . . ?
C8 C6 C7 111.9(3) . . ?
C22 C24 H24 119.7 . . ?
C25 C24 C22 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N18 C56 C57 120.3(4) . . ?
N18 C56 C55 109.9(3) . . ?
C55 C56 C57 129.8(3) . . ?
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 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C54 C55 C56 105.0(3) . . ?
C54 C55 H55 127.5 . . ?
C56 C55 H55 127.5 . . ?
C59 C60 C61 106.8(3) . . ?
C59 C60 H60 126.6 . . ?
C61 C60 H60 126.6 . . ?
N14 C46 C45 109.2(3) . . ?
N14 C46 C47 121.3(3) . . ?
C45 C46 C47 129.4(3) . . ?
C7 C10 C11 120.6(3) . . ?
C7 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
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 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C15 C14 110.7(3) . . ?
N4 C15 C16 119.5(3) . . ?
C14 C15 C16 129.8(3) . . ?
H37A C37 H37B 101(5) . . ?
H37A C37 H37C 99(4) . . ?
H37B C37 H37C 125(5) . . ?
C36 C37 H37A 111(3) . . ?
C36 C37 H37B 107(4) . . ?
C36 C37 H37C 112(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C35 H35 127.1 . . ?
C36 C35 H35 127.1 . . ?
C36 C35 C34 105.8(3) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N15 C49 C48 120.0(3) . . ?
N15 C49 C50 109.2(3) . . ?
C50 C49 C48 130.8(3) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N16 C51 C50 109.7(3) . . ?
N16 C51 C52 121.6(3) . . ?
C50 C51 C52 128.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N13 C44 C45 109.1(3) . . ?
N13 C44 C43 119.5(3) . . ?
C45 C44 C43 131.4(3) . . ?
N9 C34 C33 119.6(4) . . ?
N9 C34 C35 109.0(3) . . ?
C35 C34 C33 131.4(4) . . ?
N10 C36 C37 120.2(4) . . ?
N10 C36 C35 109.6(3) . . ?
C35 C36 C37 130.1(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 O3 C27 N7 -142.93(19) . . . . ?
Ce2 O3 C27 C26 -23.3(3) . . . . ?
Ce2 O3 C27 C25 97.3(2) . . . . ?
Ce2 O2 C11 N3 -155.81(17) . . . . ?
Ce2 O2 C11 C9 -36.1(3) . . . . ?
Ce2 O2 C11 C10 85.0(3) . . . . ?
Ce2 O1 C6 N2 161.61(17) . . . . ?
Ce2 O1 C6 C8 42.2(3) . . . . ?
Ce2 O1 C6 C7 -79.5(3) . . . . ?
Ce2 O4 C22 N6 143.22(19) . . . . ?
Ce2 O4 C22 C23 24.5(3) . . . . ?
Ce2 O4 C22 C24 -97.6(2) . . . . ?
Ce2 N12 C41 C40 179.8(2) . . . . ?
Ce2 N12 C41 C42 -0.2(5) . . . . ?
Ce2 N14 N13 C44 -175.8(3) . . . . ?
Ce1 O3 C27 N7 -4.7(4) . . . . ?
Ce1 O3 C27 C26 114.9(3) . . . . ?
Ce1 O3 C27 C25 -124.5(2) . . . . ?
Ce1 N8 N7 C27 -11.8(3) . . . . ?
Ce1 N8 N7 C29 174.9(2) . . . . ?
Ce1 N8 C31 C30 -172.0(2) . . . . ?
Ce1 N8 C31 C32 7.4(5) . . . . ?
Ce1 O1 C6 N2 -18.3(3) . . . . ?
Ce1 O1 C6 C8 -137.6(2) . . . . ?
Ce1 O1 C6 C7 100.6(3) . . . . ?
Ce1 N11 N12 Ce2 -4.2(3) . . . . ?
Ce1 N11 N12 C41 175.6(2) . . . . ?
Ce1 N11 C39 C40 -174.8(2) . . . . ?
Ce1 N11 C39 C38 5.2(5) . . . . ?
Ce1 N1 C2 C3 -179.9(2) . . . . ?
Ce1 N1 C2 C1 -0.5(5) . . . . ?
Ce1 N20 C61 C62 -9.3(6) . . . . ?
Ce1 N20 C61 C60 170.3(3) . . . . ?
Ce1 N10 N9 C34 -179.8(3) . . . . ?
Ce3 O2 C11 N3 22.5(3) . . . . ?
Ce3 O2 C11 C9 142.2(2) . . . . ?
Ce3 O2 C11 C10 -96.7(3) . . . . ?
Ce3 N5 N6 C20 178.0(2) . . . . ?
Ce3 N5 N6 C22 -8.5(3) . . . . ?
Ce3 N5 C18 C19 -176.9(2) . . . . ?
Ce3 N5 C18 C17 3.4(5) . . . . ?
Ce3 O4 C22 N6 -10.3(4) . . . . ?
Ce3 O4 C22 C23 -129.0(2) . . . . ?
Ce3 O4 C22 C24 108.9(3) . . . . ?
Ce3 N4 N3 C13 -160.9(2) . . . . ?
Ce3 N4 N3 C11 25.4(3) . . . . ?
Ce3 N4 C15 C14 155.2(2) . . . . ?
Ce3 N4 C15 C16 -22.6(5) . . . . ?
Ce3 N16 N15 C49 165.4(3) . . . . ?
Ce3 N16 C51 C50 -74.4(11) . . . . ?
Ce3 N16 C51 C52 105.8(10) . . . . ?
Ce3 N15 C49 C48 -65.0(10) . . . . ?
Ce3 N15 C49 C50 113.6(9) . . . . ?
Ce3 N18 N17 C54 165.0(3) . . . . ?
Ce3 N18 C56 C57 92.5(11) . . . . ?
Ce3 N18 C56 C55 -86.9(11) . . . . ?
Ce3 N17 C54 C55 101.4(10) . . . . ?
Ce3 N17 C54 C53 -78.5(11) . . . . ?
O3 C27 C25 C24 -87.0(4) . . . . ?
O2 C11 C10 C7 -89.5(4) . . . . ?
N5 N6 C20 C19 -0.6(4) . . . . ?
N5 N6 C20 C21 177.5(3) . . . . ?
N5 N6 C22 O4 11.1(4) . . . . ?
N5 N6 C22 C23 129.0(3) . . . . ?
N5 N6 C22 C24 -107.8(3) . . . . ?
N8 N7 C27 O3 10.8(4) . . . . ?
N8 N7 C27 C26 -108.2(3) . . . . ?
N8 N7 C27 C25 130.0(3) . . . . ?
N8 N7 C29 C30 -1.3(4) . . . . ?
N8 N7 C29 C28 177.9(3) . . . . ?
O4 C22 C24 C25 91.3(4) . . . . ?
N7 N8 C31 C30 -0.3(4) . . . . ?
N7 N8 C31 C32 179.1(3) . . . . ?
N7 C27 C25 C24 153.1(3) . . . . ?
N2 N1 C2 C3 -0.7(4) . . . . ?
N2 N1 C2 C1 178.7(3) . . . . ?
N2 C4 C3 C2 1.9(4) . . . . ?
N4 N3 C13 C12 -179.6(3) . . . . ?
N4 N3 C13 C14 1.3(4) . . . . ?
N4 N3 C11 O2 -29.5(4) . . . . ?
N4 N3 C11 C9 -148.0(3) . . . . ?
N4 N3 C11 C10 87.9(3) . . . . ?
N3 N4 C15 C14 1.6(4) . . . . ?
N3 N4 C15 C16 -176.3(3) . . . . ?
N3 C13 C14 C15 -0.2(4) . . . . ?
N3 C11 C10 C7 152.6(3) . . . . ?
N6 N5 C18 C19 0.3(4) . . . . ?
N6 N5 C18 C17 -179.3(3) . . . . ?
N6 C20 C19 C18 0.8(4) . . . . ?
N6 C22 C24 C25 -150.3(3) . . . . ?
C8 C9 C11 O2 91.6(4) . . . . ?
C8 C9 C11 N3 -149.9(3) . . . . ?
C8 C9 C11 C10 -26.7(5) . . . . ?
N19 N20 C61 C62 179.9(3) . . . . ?
N19 N20 C61 C60 -0.5(4) . . . . ?
N19 C59 C60 C61 0.8(4) . . . . ?
N11 N12 C41 C40 0.1(4) . . . . ?
N11 N12 C41 C42 180.0(3) . . . . ?
N1 N2 C4 C3 -2.5(4) . . . . ?
N1 N2 C4 C5 175.6(3) . . . . ?
N1 N2 C6 O1 13.6(4) . . . . ?
N1 N2 C6 C8 130.8(3) . . . . ?
N1 N2 C6 C7 -105.8(3) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
N12 N11 C39 C40 -0.6(4) . . . . ?
N12 N11 C39 C38 179.4(3) . . . . ?
N20 N19 C59 C60 -1.2(4) . . . . ?
N20 N19 C59 C58 175.5(3) . . . . ?
N20 C61 C60 C59 -0.2(5) . . . . ?
N14 N13 C44 C45 -0.3(4) . . . . ?
N14 N13 C44 C43 178.8(3) . . . . ?
N16 N15 C49 C48 -177.9(3) . . . . ?
N16 N15 C49 C50 0.7(4) . . . . ?
C12 C13 C14 C15 -179.3(4) . . . . ?
C23 C26 C27 O3 89.9(4) . . . . ?
C23 C26 C27 N7 -150.3(3) . . . . ?
C23 C26 C27 C25 -29.3(4) . . . . ?
C23 C22 C24 C25 -28.6(4) . . . . ?
N13 N14 C46 C45 -0.8(4) . . . . ?
N13 N14 C46 C47 177.1(3) . . . . ?
C39 C40 C41 N12 -0.4(4) . . . . ?
C39 C40 C41 C42 179.6(3) . . . . ?
C39 N11 N12 Ce2 -179.5(2) . . . . ?
C39 N11 N12 C41 0.3(3) . . . . ?
N10 N9 C34 C33 176.3(3) . . . . ?
N10 N9 C34 C35 -0.7(4) . . . . ?
N15 N16 C51 C50 0.6(4) . . . . ?
N15 N16 C51 C52 -179.2(3) . . . . ?
N18 N17 C54 C55 -0.6(4) . . . . ?
N18 N17 C54 C53 179.5(3) . . . . ?
N18 C56 C55 C54 0.1(4) . . . . ?
C26 C23 C22 O4 -89.1(4) . . . . ?
C26 C23 C22 N6 153.0(3) . . . . ?
C26 C23 C22 C24 31.3(4) . . . . ?
C26 C27 C25 C24 32.1(4) . . . . ?
N17 N18 C56 C57 179.0(3) . . . . ?
N17 N18 C56 C55 -0.4(4) . . . . ?
N17 C54 C55 C56 0.3(4) . . . . ?
N9 N10 C36 C37 177.8(4) . . . . ?
N9 N10 C36 C35 -0.8(4) . . . . ?
C4 N2 N1 Ce1 -178.59(19) . . . . ?
C4 N2 N1 C2 2.0(3) . . . . ?
C4 N2 C6 O1 -175.0(3) . . . . ?
C4 N2 C6 C8 -57.9(4) . . . . ?
C4 N2 C6 C7 65.5(4) . . . . ?
C20 N6 C22 O4 -176.6(3) . . . . ?
C20 N6 C22 C23 -58.7(4) . . . . ?
C20 N6 C22 C24 64.5(4) . . . . ?
C20 C19 C18 N5 -0.7(4) . . . . ?
C20 C19 C18 C17 178.9(4) . . . . ?
C57 C56 C55 C54 -179.3(4) . . . . ?
C59 N19 N20 Ce1 -172.8(2) . . . . ?
C59 N19 N20 C61 1.0(4) . . . . ?
C22 N6 C20 C19 -173.3(3) . . . . ?
C22 N6 C20 C21 4.9(5) . . . . ?
C22 C23 C26 C27 -2.0(5) . . . . ?
C13 N3 C11 O2 158.5(3) . . . . ?
C13 N3 C11 C9 39.9(5) . . . . ?
C13 N3 C11 C10 -84.2(4) . . . . ?
C13 C14 C15 N4 -0.9(4) . . . . ?
C13 C14 C15 C16 176.7(4) . . . . ?
C41 C40 C39 N11 0.7(4) . . . . ?
C41 C40 C39 C38 -179.4(3) . . . . ?
C27 N7 C29 C30 -173.9(3) . . . . ?
C27 N7 C29 C28 5.2(5) . . . . ?
C27 C25 C24 C22 -3.3(5) . . . . ?
C18 N5 N6 C20 0.2(4) . . . . ?
C18 N5 N6 C22 173.7(3) . . . . ?
C21 C20 C19 C18 -177.2(3) . . . . ?
C31 N8 N7 C27 174.3(3) . . . . ?
C31 N8 N7 C29 1.0(4) . . . . ?
C31 C30 C29 N7 1.0(4) . . . . ?
C31 C30 C29 C28 -178.1(3) . . . . ?
C9 C8 C6 O1 -93.0(4) . . . . ?
C9 C8 C6 N2 149.1(3) . . . . ?
C9 C8 C6 C7 27.5(5) . . . . ?
C9 C11 C10 C7 29.4(4) . . . . ?
C29 N7 C27 O3 -177.1(3) . . . . ?
C29 N7 C27 C26 63.9(4) . . . . ?
C29 N7 C27 C25 -57.9(4) . . . . ?
C29 C30 C31 N8 -0.4(4) . . . . ?
C29 C30 C31 C32 -179.8(3) . . . . ?
C11 N3 C13 C12 -7.3(6) . . . . ?
C11 N3 C13 C14 173.6(3) . . . . ?
C6 N2 N1 Ce1 -6.1(3) . . . . ?
C6 N2 N1 C2 174.5(3) . . . . ?
C6 N2 C4 C3 -174.4(3) . . . . ?
C6 N2 C4 C5 3.7(5) . . . . ?
C6 C8 C9 C11 -1.7(5) . . . . ?
C6 C7 C10 C11 -3.7(5) . . . . ?
C62 C61 C60 C59 179.4(4) . . . . ?
C56 N18 N17 Ce3 -164.4(3) . . . . ?
C56 N18 N17 C54 0.6(4) . . . . ?
C5 C4 C3 C2 -176.0(3) . . . . ?
C46 N14 N13 Ce2 176.5(3) . . . . ?
C46 N14 N13 C44 0.7(4) . . . . ?
C46 C45 C44 N13 -0.2(4) . . . . ?
C46 C45 C44 C43 -179.1(4) . . . . ?
C10 C7 C6 O1 94.1(4) . . . . ?
C10 C7 C6 N2 -147.4(3) . . . . ?
C10 C7 C6 C8 -24.8(4) . . . . ?
C1 C2 C3 C4 179.9(4) . . . . ?
C58 C59 C60 C61 -175.4(4) . . . . ?
C15 N4 N3 C13 -1.8(4) . . . . ?
C15 N4 N3 C11 -175.5(3) . . . . ?
C53 C54 C55 C56 -179.8(4) . . . . ?
C49 C50 C51 N16 -0.1(4) . . . . ?
C49 C50 C51 C52 179.6(4) . . . . ?
C51 N16 N15 Ce3 -166.2(3) . . . . ?
C51 N16 N15 C49 -0.8(4) . . . . ?
C51 C50 C49 N15 -0.4(4) . . . . ?
C51 C50 C49 C48 178.1(4) . . . . ?
C44 C45 C46 N14 0.6(4) . . . . ?
C44 C45 C46 C47 -177.1(4) . . . . ?
C34 C35 C36 N10 0.4(5) . . . . ?
C34 C35 C36 C37 -178.1(5) . . . . ?
C36 N10 N9 Ce1 -179.3(3) . . . . ?
C36 N10 N9 C34 0.9(4) . . . . ?
C36 C35 C34 N9 0.2(4) . . . . ?
C36 C35 C34 C33 -176.3(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_5aTHF
_database_code_depnum_ccdc_archive 'CCDC 1441017'
_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H87 Ce3 N18 O6, 1.5(C4 H8 O)'
_chemical_formula_sum            'C71 H99 Ce3 N18 O7.50'
_chemical_formula_weight         1745.04
_chemical_absolute_configuration ad
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   16.2907(16)
_cell_length_b                   20.1796(19)
_cell_length_c                   23.505(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7727.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.819
_cell_measurement_theta_min      2.196
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9305.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            91067
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                17292
_reflns_number_total             19260
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.016(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         19260
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0366P)²+4.2398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0838
_refine_special_details          
'ISOR command used on disordered THF lattice molecule. Deuterium atoms on THF-D8 were modelled as hydrogen atoms.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C69-C70
 1.5 with sigma of 0.01
 C69-C68
 1.5 with sigma of 0.01
 C68-C67
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C68) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
Uanis(C67) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.001
4. Others
 Fixed Sof: H58A(0.5) H58B(0.5) H58C(0.5) H58D(0.5) H60A(0.5) H60B(0.5)
 H60C(0.5) H60D(0.5) O8(0.5) C67(0.5) H67A(0.5) H67B(0.5) C70(0.5) H70B(0.5)
 H70A(0.5) C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5) H69B(0.5) C62(0.4)
 H62A(0.5) H62B(0.5) C59(0.6) H59A(0.5) H59B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C58(H58C,H58D), C63(H63A,H63B), C61(H61A,H61B), C65(H65A,
 H65B), C64(H64A,H64B), C66(H66A,H66B), C60(H60A,H60B), C60(H60C,H60D),
 C72(H72A,H72B), C74(H74A,H74B), C71(H71A,H71B), C73(H73A,H73B), C67(H67A,H67B),
  C70(H70B,H70A), C68(H68A,H68B), C69(H69A,H69B), C62(H62A,H62B), C59(H59A,H59B)
5.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C)
5.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C7(H7), C10(H10), C24(H24), C14(H14), C8(H8), C45(H45), C25(H25),
 C19(H19), C9(H9), C26(H26), C50(H50), C3(H3), C40(H40), C30(H30), C35(H35),
 C55(H55)
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C17(H17A,H17B,H17C), C48(H48A,H48B,H48C), C21(H21A,H21B,
 H21C), C32(H32A,H32B,H32C), C1(H1A,H1B,H1C), C28(H28A,H28B,H28C), C5(H5A,H5B,
 H5C), C12(H12A,H12B,H12C), C52(H52A,H52B,H52C), C38(H38A,H38B,H38C), C42(H42A,
 H42B,H42C), C16(H16A,H16B,H16C), C43(H43A,H43B,H43C), C53(H53A,H53B,H53C),
 C33(H33A,H33B,H33C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
_atom_site_refinement_flags_adp
Ce2 Ce 0.253163(14) 0.691648(11) 0.284313(9) 0.01392(5) Uani 1 d . . . .
Ce3 Ce 0.056268(14) 0.800502(13) 0.314861(9) 0.01573(5) Uani 1 d . . . .
Ce1 Ce 0.427868(14) 0.703061(12) 0.165352(10) 0.01622(5) Uani 1 d . . . .
O4 O 0.20476(16) 0.79467(14) 0.32633(12) 0.0175(6) Uani 1 d . . . .
O3 O 0.37745(19) 0.74884(15) 0.25654(13) 0.0185(7) Uani 1 d . . . .
O2 O 0.11724(19) 0.71788(14) 0.25172(12) 0.0182(7) Uani 1 d . . . .
C2 C 0.3769(3) 0.5661(2) 0.0590(2) 0.0245(10) Uani 1 d . . . .
N2 N 0.2741(2) 0.61336(18) 0.10013(15) 0.0171(8) Uani 1 d . . . .
O1 O 0.28663(17) 0.66955(14) 0.18670(13) 0.0161(6) Uani 1 d . . . .
N4 N -0.0438(2) 0.72054(18) 0.25479(16) 0.0201(8) Uani 1 d . . . .
N8 N 0.5247(2) 0.78647(19) 0.22437(16) 0.0208(8) Uani 1 d . . . .
O6 O 0.1229(2) 0.68463(15) 0.36785(13) 0.0228(7) Uani 1 d . . . .
N1 N 0.3577(2) 0.60298(19) 0.10461(16) 0.0192(8) Uani 1 d . . . .
N3 N -0.0084(2) 0.6956(2) 0.20726(14) 0.0176(7) Uani 1 d . . . .
O5 O 0.4314(2) 0.61521(16) 0.24751(14) 0.0282(8) Uani 1 d C . . .
N14 N 0.2944(2) 0.6066(2) 0.35658(16) 0.0217(8) Uani 1 d . . . .
N15 N 0.0607(2) 0.90713(19) 0.26340(16) 0.0236(8) Uani 1 d . . . .
C46 C 0.3179(3) 0.5598(3) 0.3939(2) 0.0273(11) Uani 1 d . . . .
C22 C 0.2596(3) 0.8417(2) 0.34649(17) 0.0142(8) Uani 1 d . . . .
C18 C 0.1119(3) 0.9380(2) 0.41994(19) 0.0229(10) Uani 1 d . . . .
N13 N 0.2509(3) 0.57490(17) 0.31421(16) 0.0212(8) Uani 1 d . . . .
N7 N 0.4953(2) 0.81229(19) 0.27412(15) 0.0195(8) Uani 1 d . . . .
C11 C 0.0829(2) 0.6893(2) 0.20373(17) 0.0159(8) Uani 1 d . . . .
N5 N 0.1327(2) 0.88579(18) 0.38794(16) 0.0188(8) Uani 1 d . . . .
C47 C 0.3669(4) 0.5794(3) 0.4458(2) 0.0466(16) Uani 1 d . . . .
H47A H 0.3829 0.6261 0.4427 0.070 Uiso 1 calc . . GR .
H47B H 0.4161 0.5517 0.4483 0.070 Uiso 1 calc . . GR .
H47C H 0.3333 0.5731 0.4800 0.070 Uiso 1 calc . . GR .
C23 C 0.2919(3) 0.8821(2) 0.29719(18) 0.0167(9) Uani 1 d . . . .
H23 H 0.2635 0.9210 0.2856 0.020 Uiso 1 calc . . R .
C7 C 0.1825(3) 0.7059(2) 0.12516(17) 0.0184(9) Uani 1 d . . . .
H7 H 0.2010 0.7286 0.0922 0.022 Uiso 1 calc . . R .
N11 N 0.3722(3) 0.7593(2) 0.07992(17) 0.0255(9) Uani 1 d . . . .
C17 C 0.0235(3) 0.9562(3) 0.4314(3) 0.0366(14) Uani 1 d . . . .
H17A H -0.0046 0.9648 0.3953 0.055 Uiso 1 calc . . GR .
H17B H 0.0215 0.9960 0.4552 0.055 Uiso 1 calc . . GR .
H17C H -0.0038 0.9195 0.4512 0.055 Uiso 1 calc . . GR .
C10 C 0.1064(3) 0.6168(2) 0.20222(18) 0.0179(9) Uani 1 d . . . .
H10 H 0.0719 0.5849 0.2200 0.021 Uiso 1 calc . . R .
C49 C 0.0605(3) 0.9670(2) 0.2403(2) 0.0249(10) Uani 1 d . . . .
C20 C 0.2472(3) 0.9370(2) 0.41813(18) 0.0213(9) Uani 1 d . . . .
C58 C 0.4294(4) 0.5459(3) 0.2328(2) 0.0380(13) Uani 1 d . . . .
H58A H 0.4304 0.5411 0.1909 0.046 Uiso 0.50 calc A 1 R .
H58B H 0.3779 0.5259 0.2471 0.046 Uiso 0.50 calc A 1 R .
H58C H 0.4586 0.5381 0.1965 0.046 Uiso 0.50 calc A 2 R .
H58D H 0.3720 0.5304 0.2288 0.046 Uiso 0.50 calc A 2 R .
C39 C 0.3576(3) 0.7835(2) 0.0278(2) 0.0285(12) Uani 1 d . . . .
C24 C 0.3281(2) 0.8052(2) 0.37701(17) 0.0168(8) Uani 1 d . . . .
H24 H 0.3223 0.7950 0.4163 0.020 Uiso 1 calc . . R .
C14 C -0.1397(3) 0.6927(3) 0.1908(2) 0.0259(10) Uani 1 d . . . .
H14 H -0.1919 0.6865 0.1735 0.031 Uiso 1 calc . . R .
C8 C 0.1747(3) 0.5973(2) 0.17628(17) 0.0168(9) Uani 1 d . . . .
H8 H 0.1890 0.5517 0.1759 0.020 Uiso 1 calc . . R .
N6 N 0.2161(2) 0.88594(18) 0.38759(16) 0.0185(8) Uani 1 d . . . .
C45 C 0.2901(3) 0.4983(2) 0.3762(2) 0.0279(11) Uani 1 d . . . .
H45 H 0.2980 0.4570 0.3947 0.033 Uiso 1 calc . . R .
C63 C 0.1466(3) 0.6954(3) 0.42675(19) 0.0319(11) Uani 1 d . . . .
H63A H 0.1151 0.7328 0.4430 0.038 Uiso 1 calc . . R .
H63B H 0.2058 0.7062 0.4291 0.038 Uiso 1 calc . . R .
C25 C 0.3596(3) 0.8637(2) 0.26991(19) 0.0179(9) Uani 1 d . . . .
H25 H 0.3787 0.8894 0.2387 0.021 Uiso 1 calc . . R .
C19 C 0.1820(3) 0.9709(2) 0.4396(2) 0.0255(11) Uani 1 d . . . .
H19 H 0.1837 1.0091 0.4632 0.031 Uiso 1 calc . . R .
C6 C 0.2299(3) 0.6473(2) 0.14731(17) 0.0163(9) Uani 1 d . . . .
C48 C 0.1038(4) 1.0245(3) 0.2679(3) 0.0423(15) Uani 1 d . . . .
H48A H 0.0959 1.0225 0.3092 0.063 Uiso 1 calc . . GR .
H48B H 0.0812 1.0662 0.2532 0.063 Uiso 1 calc . . GR .
H48C H 0.1626 1.0223 0.2592 0.063 Uiso 1 calc . . GR .
C61 C 0.4939(4) 0.6258(3) 0.2899(2) 0.0358(13) Uani 1 d . . . .
H61A H 0.4706 0.6490 0.3233 0.043 Uiso 1 calc C . R .
H61B H 0.5390 0.6531 0.2742 0.043 Uiso 1 calc . . R .
C65 C 0.0918(4) 0.5856(3) 0.4170(2) 0.0340(13) Uani 1 d . . . .
H65A H 0.0428 0.5637 0.4332 0.041 Uiso 1 calc . . R .
H65B H 0.1321 0.5512 0.4059 0.041 Uiso 1 calc . . R .
C4 C 0.2425(3) 0.5835(2) 0.05353(19) 0.0225(9) Uani 1 d . . . .
C21 C 0.3374(3) 0.9509(3) 0.4244(2) 0.0302(12) Uani 1 d . . . .
H21A H 0.3637 0.9141 0.4447 0.045 Uiso 1 calc . . GR .
H21B H 0.3452 0.9919 0.4460 0.045 Uiso 1 calc . . GR .
H21C H 0.3623 0.9556 0.3867 0.045 Uiso 1 calc . . GR .
C9 C 0.1150(3) 0.7259(2) 0.15148(18) 0.0189(9) Uani 1 d . . . .
H9 H 0.0862 0.7635 0.1376 0.023 Uiso 1 calc . . R .
C26 C 0.3955(3) 0.7874(2) 0.35000(17) 0.0173(9) Uani 1 d . . . .
H26 H 0.4376 0.7646 0.3700 0.021 Uiso 1 calc . . R .
C29 C 0.5497(3) 0.8543(2) 0.2981(2) 0.0240(10) Uani 1 d . . . .
C32 C 0.6525(3) 0.7959(3) 0.1681(2) 0.0348(12) Uani 1 d . . . .
H32A H 0.6645 0.7483 0.1674 0.052 Uiso 1 calc . . GR .
H32B H 0.7040 0.8208 0.1711 0.052 Uiso 1 calc . . GR .
H32C H 0.6241 0.8084 0.1330 0.052 Uiso 1 calc . . GR .
C1 C 0.4621(3) 0.5442(3) 0.0482(2) 0.0311(12) Uani 1 d . . . .
H1A H 0.4840 0.5677 0.0151 0.047 Uiso 1 calc . . GR .
H1B H 0.4626 0.4964 0.0408 0.047 Uiso 1 calc . . GR .
H1C H 0.4960 0.5538 0.0816 0.047 Uiso 1 calc . . GR .
C13 C -0.0648(3) 0.6779(2) 0.1675(2) 0.0232(10) Uani 1 d . . . .
C50 C 0.0191(3) 0.9644(3) 0.1884(2) 0.0308(12) Uani 1 d . . . .
H50 H 0.0100 0.9998 0.1625 0.037 Uiso 1 calc . . R .
C28 C 0.5352(3) 0.8917(3) 0.3519(2) 0.0344(13) Uani 1 d . . . .
H28A H 0.4832 0.9159 0.3491 0.052 Uiso 1 calc . . GR .
H28B H 0.5802 0.9232 0.3580 0.052 Uiso 1 calc . . GR .
H28C H 0.5326 0.8607 0.3839 0.052 Uiso 1 calc . . GR .
C64 C 0.1289(4) 0.6330(3) 0.4592(2) 0.0390(14) Uani 1 d . . . .
H64A H 0.0901 0.6419 0.4907 0.047 Uiso 1 calc . . R .
H64B H 0.1801 0.6144 0.4754 0.047 Uiso 1 calc . . R .
N16 N 0.0184(2) 0.86417(19) 0.22770(17) 0.0231(9) Uani 1 d . . . .
C5 C 0.1540(3) 0.5869(3) 0.0380(2) 0.0316(12) Uani 1 d . . . .
H5A H 0.1209 0.5679 0.0687 0.047 Uiso 1 calc . . GR .
H5B H 0.1447 0.5617 0.0029 0.047 Uiso 1 calc . . GR .
H5C H 0.1382 0.6332 0.0320 0.047 Uiso 1 calc . . GR .
C27 C 0.4066(2) 0.8029(2) 0.28749(17) 0.0156(8) Uani 1 d . . . .
C12 C -0.0437(3) 0.6471(3) 0.1123(2) 0.0369(14) Uani 1 d . . . .
H12A H -0.0203 0.6806 0.0869 0.055 Uiso 1 calc . . GR .
H12B H -0.0933 0.6284 0.0951 0.055 Uiso 1 calc . . GR .
H12C H -0.0033 0.6117 0.1185 0.055 Uiso 1 calc . . GR .
C3 C 0.3076(3) 0.5531(2) 0.0261(2) 0.0246(11) Uani 1 d . . . .
H3 H 0.3055 0.5282 -0.0082 0.030 Uiso 1 calc . . R .
C40 C 0.3868(4) 0.8485(3) 0.0262(2) 0.0425(16) Uani 1 d . . . .
H40 H 0.3849 0.8780 -0.0053 0.051 Uiso 1 calc . . R .
C31 C 0.5988(3) 0.8115(2) 0.2185(2) 0.0236(10) Uani 1 d . . . .
C52 C -0.0538(4) 0.8670(3) 0.1351(2) 0.0380(13) Uani 1 d . . . .
H52A H -0.0898 0.9000 0.1175 0.057 Uiso 1 calc . . GR .
H52B H -0.0870 0.8306 0.1503 0.057 Uiso 1 calc . . GR .
H52C H -0.0156 0.8496 0.1065 0.057 Uiso 1 calc . . GR .
C66 C 0.0685(3) 0.6285(2) 0.3657(2) 0.0267(10) Uani 1 d . . . .
H66A H 0.0760 0.6035 0.3298 0.032 Uiso 1 calc . . R .
H66B H 0.0105 0.6429 0.3684 0.032 Uiso 1 calc . . R .
C51 C -0.0060(3) 0.8988(2) 0.1826(2) 0.0258(11) Uani 1 d . . . .
C15 C -0.1248(3) 0.7183(2) 0.2440(2) 0.0266(11) Uani 1 d . . . .
N12 N 0.4104(3) 0.8078(2) 0.11184(17) 0.0294(9) Uani 1 d . . . .
C44 C 0.2487(3) 0.5098(2) 0.32633(19) 0.0231(9) Uani 1 d . . . .
C41 C 0.4191(4) 0.8616(3) 0.0793(2) 0.0377(14) Uani 1 d . . . .
C30 C 0.6168(3) 0.8535(3) 0.2639(2) 0.0277(11) Uani 1 d . . . .
H30 H 0.6666 0.8770 0.2698 0.033 Uiso 1 calc . . R .
C38 C 0.3219(4) 0.7405(3) -0.0171(2) 0.0402(14) Uani 1 d . . . .
H38A H 0.3652 0.7268 -0.0435 0.060 Uiso 1 calc . . GR .
H38B H 0.2796 0.7651 -0.0379 0.060 Uiso 1 calc . . GR .
H38C H 0.2973 0.7012 0.0005 0.060 Uiso 1 calc . . GR .
C42 C 0.4621(5) 0.9219(3) 0.1012(3) 0.066(2) Uani 1 d . . . .
H42A H 0.4901 0.9443 0.0696 0.099 Uiso 1 calc . . GR .
H42B H 0.5025 0.9089 0.1300 0.099 Uiso 1 calc . . GR .
H42C H 0.4219 0.9521 0.1182 0.099 Uiso 1 calc . . GR .
C16 C -0.1861(3) 0.7427(4) 0.2865(3) 0.0489(17) Uani 1 d . . . .
H16A H -0.1679 0.7309 0.3249 0.073 Uiso 1 calc . . GR .
H16B H -0.2395 0.7222 0.2789 0.073 Uiso 1 calc . . GR .
H16C H -0.1910 0.7910 0.2834 0.073 Uiso 1 calc . . GR .
C60 C 0.5255(4) 0.5590(3) 0.3070(3) 0.0502(17) Uani 1 d C . . .
H60A H 0.5008 0.5447 0.3435 0.060 Uiso 0.50 calc B 1 R .
H60B H 0.5859 0.5597 0.3111 0.060 Uiso 0.50 calc B 1 R .
H60C H 0.5825 0.5530 0.2934 0.060 Uiso 0.50 calc B 2 R .
H60D H 0.5249 0.5546 0.3489 0.060 Uiso 0.50 calc B 2 R .
N10 N 0.5430(2) 0.68110(19) 0.10143(16) 0.0227(9) Uani 1 d . . . .
N9 N 0.5659(2) 0.64491(19) 0.14852(16) 0.0229(8) Uani 1 d . . . .
N18 N -0.0436(2) 0.77487(19) 0.39494(17) 0.0243(9) Uani 1 d . . . .
C36 C 0.6025(3) 0.6768(2) 0.0618(2) 0.0279(11) Uani 1 d . . . .
C34 C 0.6392(3) 0.6181(2) 0.1375(2) 0.0251(11) Uani 1 d . . . .
N17 N -0.0686(2) 0.83271(19) 0.36918(16) 0.0230(8) Uani 1 d . . . .
C56 C -0.1000(3) 0.7591(3) 0.4354(2) 0.0318(12) Uani 1 d . . . .
C35 C 0.6646(3) 0.6372(3) 0.0829(2) 0.0304(12) Uani 1 d . . . .
H35 H 0.7143 0.6253 0.0643 0.036 Uiso 1 calc . . R .
C54 C -0.1388(3) 0.8517(3) 0.3940(2) 0.0291(11) Uani 1 d . . . .
C43 C 0.2068(3) 0.4624(3) 0.2877(3) 0.0354(12) Uani 1 d . . . .
H43A H 0.1486 0.4742 0.2846 0.053 Uiso 1 calc . . GR .
H43B H 0.2119 0.4174 0.3030 0.053 Uiso 1 calc . . GR .
H43C H 0.2322 0.4643 0.2500 0.053 Uiso 1 calc . . GR .
C53 C -0.1819(3) 0.9128(3) 0.3746(3) 0.0415(14) Uani 1 d . . . .
H53A H -0.1856 0.9443 0.4063 0.062 Uiso 1 calc . . GR .
H53B H -0.2373 0.9014 0.3616 0.062 Uiso 1 calc . . GR .
H53C H -0.1512 0.9330 0.3432 0.062 Uiso 1 calc . . GR .
C37 C 0.5930(4) 0.7113(3) 0.0065(2) 0.0461(16) Uani 1 d . . . .
H37A H 0.5748 0.6796 -0.0224 0.069 Uiso 1 calc . . R .
H37B H 0.6458 0.7305 -0.0049 0.069 Uiso 1 calc . . R .
H37C H 0.5521 0.7467 0.0103 0.069 Uiso 1 calc . . R .
C55 C -0.1607(3) 0.8063(3) 0.4359(2) 0.0318(11) Uani 1 d . . . .
H55 H -0.2077 0.8077 0.4598 0.038 Uiso 1 calc . . R .
C33 C 0.6838(3) 0.5771(3) 0.1808(2) 0.0382(13) Uani 1 d . . . .
H33A H 0.6906 0.6028 0.2158 0.057 Uiso 1 calc . . GR .
H33B H 0.7379 0.5648 0.1659 0.057 Uiso 1 calc . . GR .
H33C H 0.6521 0.5369 0.1889 0.057 Uiso 1 calc . . GR .
C57 C -0.0911(4) 0.6981(4) 0.4710(2) 0.0492(16) Uani 1 d . . . .
H57A H -0.0684 0.6622 0.4478 0.074 Uiso 1 calc . . GR .
H57B H -0.1450 0.6849 0.4856 0.074 Uiso 1 calc . . GR .
H57C H -0.0542 0.7072 0.5030 0.074 Uiso 1 calc . . GR .
C72 C 0.6827(4) 0.6776(4) 0.3993(3) 0.059(2) Uani 1 d . . . .
H72A H 0.7420 0.6881 0.4019 0.071 Uiso 1 calc . . R .
H72B H 0.6745 0.6428 0.3701 0.071 Uiso 1 calc . . R .
O7 O 0.5685(4) 0.7394(3) 0.4255(3) 0.099(2) Uani 1 d . . . .
C74 C 0.5653(5) 0.6811(4) 0.4565(3) 0.074(2) Uani 1 d . . . .
H74A H 0.5272 0.6490 0.4387 0.089 Uiso 1 calc . . R .
H74B H 0.5473 0.6897 0.4960 0.089 Uiso 1 calc . . R .
C71 C 0.6344(4) 0.7367(4) 0.3865(4) 0.069(2) Uani 1 d . . . .
H71A H 0.6689 0.7768 0.3902 0.083 Uiso 1 calc . . R .
H71B H 0.6132 0.7345 0.3471 0.083 Uiso 1 calc . . R .
C73 C 0.6497(7) 0.6565(5) 0.4551(4) 0.111(4) Uani 1 d . . . .
H73A H 0.6508 0.6076 0.4586 0.133 Uiso 1 calc . . R .
H73B H 0.6823 0.6759 0.4865 0.133 Uiso 1 calc . . R .
O8 O 0.7402(5) 0.4573(3) 0.3322(4) 0.0409(19) Uani 0.50 d . . . .
C67 C 0.7791(6) 0.4033(5) 0.3550(4) 0.031(2) Uani 0.50 d . . D U
H67A H 0.8244 0.3886 0.3300 0.037 Uiso 0.50 calc . . R .
H67B H 0.7400 0.3661 0.3599 0.037 Uiso 0.50 calc . . R .
C70 C 0.7423(9) 0.5080(5) 0.3680(6) 0.057(4) Uani 0.50 d . . D .
H70B H 0.6869 0.5145 0.3844 0.069 Uiso 0.50 calc . . R .
H70A H 0.7569 0.5487 0.3467 0.069 Uiso 0.50 calc . . R .
C68 C 0.8109(8) 0.4250(6) 0.4101(4) 0.052(3) Uani 0.50 d . . D U
H68A H 0.8698 0.4135 0.4137 0.062 Uiso 0.50 calc . . R .
H68B H 0.7805 0.4032 0.4414 0.062 Uiso 0.50 calc . . R .
C69 C 0.7996(8) 0.4986(6) 0.4128(5) 0.064(4) Uani 0.50 d . . D U
H69A H 0.7769 0.5128 0.4499 0.077 Uiso 0.50 calc . . R .
H69B H 0.8516 0.5224 0.4055 0.077 Uiso 0.50 calc . . R .
C62 C 0.4987(13) 0.5116(10) 0.2571(9) 0.046(5) Uani 0.40 d C 1 . .
H62A H 0.5434 0.5062 0.2289 0.056 Uiso 0.50 calc C 1 R .
H62B H 0.4827 0.4674 0.2717 0.056 Uiso 0.50 calc C 1 R .
C59 C 0.4721(8) 0.5099(6) 0.2814(5) 0.036(3) Uani 0.60 d C 2 . .
H59A H 0.4316 0.4934 0.3094 0.043 Uiso 0.50 calc C 2 R .
H59B H 0.5044 0.4719 0.2669 0.043 Uiso 0.50 calc C 2 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce2 Ce3 3.9534(4) . ?
Ce2 Ce1 3.9965(4) . ?
Ce2 O4 2.433(3) . ?
Ce2 O3 2.420(3) . ?
Ce2 O2 2.402(3) . ?
Ce2 O1 2.400(3) . ?
Ce2 O6 2.895(3) . ?
Ce2 N14 2.507(4) . ?
Ce2 N13 2.459(3) . ?
Ce3 O4 2.437(3) . ?
Ce3 O2 2.443(3) . ?
Ce3 N4 2.694(4) . ?
Ce3 O6 2.863(3) . ?
Ce3 N15 2.469(4) . ?
Ce3 N5 2.732(4) . ?
Ce3 N16 2.496(4) . ?
Ce3 N18 2.541(4) . ?
Ce3 N17 2.488(4) . ?
Ce1 O3 2.474(3) . ?
Ce1 O1 2.450(3) . ?
Ce1 N8 2.692(4) . ?
Ce1 N1 2.724(4) . ?
Ce1 O5 2.622(3) . ?
Ce1 N11 2.478(4) . ?
Ce1 N12 2.475(4) . ?
Ce1 N10 2.444(4) . ?
Ce1 N9 2.567(4) . ?
O4 C22 1.386(5) . ?
O3 C27 1.395(5) . ?
O2 C11 1.384(5) . ?
C2 N1 1.342(6) . ?
C2 C1 1.478(7) . ?
C2 C3 1.393(7) . ?
N2 N1 1.382(5) . ?
N2 C6 1.489(5) . ?
N2 C4 1.352(5) . ?
O1 C6 1.383(5) . ?
N4 N3 1.355(5) . ?
N4 C15 1.344(6) . ?
N8 N7 1.367(5) . ?
N8 C31 1.316(6) . ?
O6 C63 1.453(5) . ?
O6 C66 1.440(5) . ?
N3 C11 1.495(5) . ?
N3 C13 1.359(5) . ?
O5 C58 1.440(6) . ?
O5 C61 1.441(6) . ?
N14 C46 1.345(6) . ?
N14 N13 1.379(5) . ?
N15 C49 1.325(6) . ?
N15 N16 1.390(5) . ?
C46 C47 1.509(8) . ?
C46 C45 1.385(7) . ?
C22 C23 1.512(6) . ?
C22 C24 1.518(6) . ?
C22 N6 1.495(5) . ?
C18 N5 1.337(6) . ?
C18 C17 1.511(7) . ?
C18 C19 1.399(7) . ?
N13 C44 1.345(5) . ?
N7 C29 1.350(6) . ?
N7 C27 1.490(5) . ?
C11 C10 1.513(6) . ?
C11 C9 1.525(6) . ?
N5 N6 1.358(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C25 1.329(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.506(6) . ?
C7 C9 1.324(6) . ?
N11 C39 1.340(6) . ?
N11 N12 1.381(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C8 1.328(6) . ?
C49 C48 1.506(7) . ?
C49 C50 1.394(7) . ?
C20 N6 1.355(5) . ?
C20 C19 1.360(7) . ?
C20 C21 1.503(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 C62 1.44(2) . ?
C58 C59 1.523(13) . ?
C39 C40 1.397(8) . ?
C39 C38 1.484(7) . ?
C24 H24 0.9500 . ?
C24 C26 1.318(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(6) . ?
C14 C15 1.375(7) . ?
C8 H8 0.9500 . ?
C8 C6 1.513(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.372(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.500(7) . ?
C25 H25 0.9500 . ?
C25 C27 1.503(6) . ?
C19 H19 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.496(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.505(8) . ?
C65 C66 1.530(7) . ?
C4 C5 1.488(7) . ?
C4 C3 1.386(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.513(6) . ?
C29 C28 1.493(6) . ?
C29 C30 1.357(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.507(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 C12 1.478(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
N16 C51 1.331(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 H3 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.381(8) . ?
C31 C30 1.394(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.505(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C15 C16 1.495(7) . ?
N12 C41 1.336(6) . ?
C44 C43 1.485(7) . ?
C41 C42 1.496(8) . ?
C30 H30 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C62 1.58(2) . ?
C60 C59 1.449(15) . ?
N10 N9 1.377(5) . ?
N10 C36 1.346(6) . ?
N9 C34 1.336(6) . ?
N18 N17 1.377(5) . ?
N18 C56 1.359(6) . ?
C36 C35 1.383(7) . ?
C36 C37 1.484(7) . ?
C34 C35 1.402(7) . ?
C34 C33 1.499(7) . ?
N17 C54 1.339(6) . ?
C56 C55 1.374(7) . ?
C56 C57 1.497(8) . ?
C35 H35 0.9500 . ?
C54 C53 1.491(7) . ?
C54 C55 1.392(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C55 H55 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.461(9) . ?
C72 C73 1.480(10) . ?
O7 C74 1.385(9) . ?
O7 C71 1.411(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.463(12) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
O8 C67 1.370(12) . ?
O8 C70 1.324(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.463(9) . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 C69 1.421(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.498(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 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
Ce3 Ce2 Ce1 132.288(8) . . ?
O4 Ce2 Ce3 35.76(6) . . ?
O4 Ce2 Ce1 117.75(7) . . ?
O4 Ce2 O6 61.89(9) . . ?
O4 Ce2 N14 113.39(11) . . ?
O4 Ce2 N13 134.25(11) . . ?
O3 Ce2 Ce3 117.57(7) . . ?
O3 Ce2 Ce1 35.71(7) . . ?
O3 Ce2 O4 88.46(10) . . ?
O3 Ce2 O6 145.05(9) . . ?
O3 Ce2 N14 106.57(12) . . ?
O3 Ce2 N13 123.13(12) . . ?
O2 Ce2 Ce3 35.67(7) . . ?
O2 Ce2 Ce1 114.87(7) . . ?
O2 Ce2 O4 69.05(9) . . ?
O2 Ce2 O3 125.45(10) . . ?
O2 Ce2 O6 63.35(10) . . ?
O2 Ce2 N14 127.88(12) . . ?
O2 Ce2 N13 106.76(12) . . ?
O1 Ce2 Ce3 117.46(7) . . ?
O1 Ce2 Ce1 34.93(7) . . ?
O1 Ce2 O4 128.35(10) . . ?
O1 Ce2 O3 68.94(10) . . ?
O1 Ce2 O2 86.87(10) . . ?
O1 Ce2 O6 143.70(9) . . ?
O1 Ce2 N14 117.37(11) . . ?
O1 Ce2 N13 95.66(11) . . ?
O6 Ce2 Ce3 46.31(6) . . ?
O6 Ce2 Ce1 178.22(6) . . ?
N14 Ce2 Ce3 118.35(9) . . ?
N14 Ce2 Ce1 108.83(9) . . ?
N14 Ce2 O6 72.73(11) . . ?
N13 Ce2 Ce3 117.92(10) . . ?
N13 Ce2 Ce1 105.42(9) . . ?
N13 Ce2 O6 75.42(11) . . ?
N13 Ce2 N14 32.24(12) . . ?
O4 Ce3 Ce2 35.69(7) . . ?
O4 Ce3 O2 68.32(10) . . ?
O4 Ce3 N4 129.04(10) . . ?
O4 Ce3 O6 62.36(9) . . ?
O4 Ce3 N15 93.85(12) . . ?
O4 Ce3 N5 60.56(10) . . ?
O4 Ce3 N16 111.18(11) . . ?
O4 Ce3 N18 122.94(11) . . ?
O4 Ce3 N17 140.13(11) . . ?
O2 Ce3 Ce2 34.98(7) . . ?
O2 Ce3 N4 61.24(11) . . ?
O2 Ce3 O6 63.44(9) . . ?
O2 Ce3 N15 106.56(12) . . ?
O2 Ce3 N5 128.80(11) . . ?
O2 Ce3 N16 87.32(11) . . ?
O2 Ce3 N18 124.84(11) . . ?
O2 Ce3 N17 145.32(11) . . ?
N4 Ce3 Ce2 93.61(8) . . ?
N4 Ce3 O6 88.18(10) . . ?
N4 Ce3 N5 169.38(11) . . ?
O6 Ce3 Ce2 46.97(6) . . ?
N15 Ce3 Ce2 111.80(9) . . ?
N15 Ce3 N4 106.44(12) . . ?
N15 Ce3 O6 156.00(11) . . ?
N15 Ce3 N5 75.27(12) . . ?
N15 Ce3 N16 32.50(12) . . ?
N15 Ce3 N18 123.99(13) . . ?
N15 Ce3 N17 92.73(13) . . ?
N5 Ce3 Ce2 95.42(8) . . ?
N5 Ce3 O6 93.91(10) . . ?
N16 Ce3 Ce2 109.73(9) . . ?
N16 Ce3 N4 74.24(12) . . ?
N16 Ce3 O6 150.61(11) . . ?
N16 Ce3 N5 107.73(12) . . ?
N16 Ce3 N18 123.67(13) . . ?
N18 Ce3 Ce2 122.74(9) . . ?
N18 Ce3 N4 83.04(12) . . ?
N18 Ce3 O6 75.78(11) . . ?
N18 Ce3 N5 87.38(12) . . ?
N17 Ce3 Ce2 154.39(9) . . ?
N17 Ce3 N4 86.02(12) . . ?
N17 Ce3 O6 107.47(11) . . ?
N17 Ce3 N5 83.42(12) . . ?
N17 Ce3 N16 94.84(13) . . ?
N17 Ce3 N18 31.75(12) . . ?
O3 Ce1 Ce2 34.82(7) . . ?
O3 Ce1 N8 60.96(10) . . ?
O3 Ce1 N1 126.26(11) . . ?
O3 Ce1 O5 67.77(10) . . ?
O3 Ce1 N11 114.18(12) . . ?
O3 Ce1 N12 94.78(12) . . ?
O3 Ce1 N9 126.51(11) . . ?
O1 Ce1 Ce2 34.11(7) . . ?
O1 Ce1 O3 67.29(10) . . ?
O1 Ce1 N8 128.12(10) . . ?
O1 Ce1 N1 60.58(10) . . ?
O1 Ce1 O5 71.53(10) . . ?
O1 Ce1 N11 87.06(12) . . ?
O1 Ce1 N12 103.39(12) . . ?
O1 Ce1 N9 136.71(11) . . ?
N8 Ce1 Ce2 95.32(8) . . ?
N8 Ce1 N1 168.35(11) . . ?
N1 Ce1 Ce2 91.45(8) . . ?
O5 Ce1 Ce2 57.41(8) . . ?
O5 Ce1 N8 91.74(11) . . ?
O5 Ce1 N1 83.92(11) . . ?
N11 Ce1 Ce2 109.44(10) . . ?
N11 Ce1 N8 110.23(13) . . ?
N11 Ce1 N1 76.18(13) . . ?
N11 Ce1 O5 156.11(12) . . ?
N11 Ce1 N9 113.88(13) . . ?
N12 Ce1 Ce2 108.83(9) . . ?
N12 Ce1 N8 78.20(13) . . ?
N12 Ce1 N1 108.55(13) . . ?
N12 Ce1 O5 162.53(12) . . ?
N12 Ce1 N11 32.38(13) . . ?
N12 Ce1 N9 114.37(13) . . ?
N10 Ce1 Ce2 165.08(9) . . ?
N10 Ce1 O3 148.77(12) . . ?
N10 Ce1 O1 142.81(12) . . ?
N10 Ce1 N8 88.88(12) . . ?
N10 Ce1 N1 82.26(12) . . ?
N10 Ce1 O5 108.26(12) . . ?
N10 Ce1 N11 82.28(13) . . ?
N10 Ce1 N12 86.02(13) . . ?
N10 Ce1 N9 31.79(12) . . ?
N9 Ce1 Ce2 134.85(9) . . ?
N9 Ce1 N8 81.50(11) . . ?
N9 Ce1 N1 87.00(12) . . ?
N9 Ce1 O5 77.60(12) . . ?
Ce2 O4 Ce3 108.55(10) . . ?
C22 O4 Ce2 121.0(2) . . ?
C22 O4 Ce3 130.1(2) . . ?
Ce2 O3 Ce1 109.47(11) . . ?
C27 O3 Ce2 121.1(2) . . ?
C27 O3 Ce1 129.1(2) . . ?
Ce2 O2 Ce3 109.36(11) . . ?
C11 O2 Ce2 122.7(2) . . ?
C11 O2 Ce3 127.9(2) . . ?
N1 C2 C1 121.4(4) . . ?
N1 C2 C3 111.0(4) . . ?
C3 C2 C1 127.5(4) . . ?
N1 N2 C6 119.3(3) . . ?
C4 N2 N1 111.7(4) . . ?
C4 N2 C6 128.6(4) . . ?
Ce2 O1 Ce1 110.96(11) . . ?
C6 O1 Ce2 123.3(2) . . ?
C6 O1 Ce1 125.4(2) . . ?
N3 N4 Ce3 113.4(3) . . ?
C15 N4 Ce3 135.5(3) . . ?
C15 N4 N3 104.5(4) . . ?
N7 N8 Ce1 118.3(2) . . ?
C31 N8 Ce1 136.4(3) . . ?
C31 N8 N7 105.4(4) . . ?
Ce3 O6 Ce2 86.73(8) . . ?
C63 O6 Ce2 116.4(3) . . ?
C63 O6 Ce3 113.2(3) . . ?
C66 O6 Ce2 117.8(3) . . ?
C66 O6 Ce3 113.2(3) . . ?
C66 O6 C63 108.3(4) . . ?
C2 N1 Ce1 137.0(3) . . ?
C2 N1 N2 104.7(4) . . ?
N2 N1 Ce1 109.9(2) . . ?
N4 N3 C11 120.1(3) . . ?
N4 N3 C13 112.1(3) . . ?
C13 N3 C11 127.8(4) . . ?
C58 O5 Ce1 118.6(3) . . ?
C58 O5 C61 109.0(4) . . ?
C61 O5 Ce1 115.2(3) . . ?
C46 N14 Ce2 178.1(3) . . ?
C46 N14 N13 107.0(4) . . ?
N13 N14 Ce2 72.0(2) . . ?
C49 N15 Ce3 174.6(3) . . ?
C49 N15 N16 108.6(4) . . ?
N16 N15 Ce3 74.8(2) . . ?
N14 C46 C47 119.6(5) . . ?
N14 C46 C45 109.8(4) . . ?
C45 C46 C47 130.6(5) . . ?
O4 C22 C23 109.4(3) . . ?
O4 C22 C24 107.7(3) . . ?
O4 C22 N6 108.9(3) . . ?
C23 C22 C24 111.6(3) . . ?
N6 C22 C23 109.7(3) . . ?
N6 C22 C24 109.5(3) . . ?
N5 C18 C17 122.2(4) . . ?
N5 C18 C19 110.6(4) . . ?
C19 C18 C17 127.1(4) . . ?
N14 N13 Ce2 75.8(2) . . ?
C44 N13 Ce2 175.6(3) . . ?
C44 N13 N14 108.2(4) . . ?
N8 N7 C27 118.2(3) . . ?
C29 N7 N8 111.4(4) . . ?
C29 N7 C27 129.0(4) . . ?
O2 C11 N3 108.7(3) . . ?
O2 C11 C10 108.7(3) . . ?
O2 C11 C9 108.4(3) . . ?
N3 C11 C10 109.5(4) . . ?
N3 C11 C9 110.1(3) . . ?
C10 C11 C9 111.3(4) . . ?
C18 N5 Ce3 137.2(3) . . ?
C18 N5 N6 104.8(4) . . ?
N6 N5 Ce3 117.0(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C22 C23 H23 119.8 . . ?
C25 C23 C22 120.5(4) . . ?
C25 C23 H23 119.8 . . ?
C6 C7 H7 119.9 . . ?
C9 C7 H7 119.9 . . ?
C9 C7 C6 120.3(4) . . ?
C39 N11 Ce1 166.6(4) . . ?
C39 N11 N12 108.6(4) . . ?
N12 N11 Ce1 73.7(2) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C10 H10 119.7 . . ?
C8 C10 C11 120.5(4) . . ?
C8 C10 H10 119.7 . . ?
N15 C49 C48 121.7(5) . . ?
N15 C49 C50 109.0(4) . . ?
C50 C49 C48 129.3(5) . . ?
N6 C20 C19 106.6(4) . . ?
N6 C20 C21 124.0(4) . . ?
C19 C20 C21 129.4(4) . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
O5 C58 H58C 110.6 . . ?
O5 C58 H58D 110.6 . . ?
O5 C58 C62 110.7(9) . . ?
O5 C58 C59 105.8(6) . . ?
H58A C58 H58B 108.1 . . ?
H58A C58 H58C 28.2 . . ?
H58A C58 H58D 83.7 . . ?
H58B C58 H58C 129.3 . . ?
H58B C58 H58D 26.2 . . ?
H58C C58 H58D 108.7 . . ?
C62 C58 H58A 109.5 . . ?
C62 C58 H58B 109.5 . . ?
C62 C58 H58C 83.6 . . ?
C62 C58 H58D 128.6 . . ?
C62 C58 C59 27.9(7) . . ?
C59 C58 H58A 133.8 . . ?
C59 C58 H58B 86.5 . . ?
C59 C58 H58C 110.6 . . ?
C59 C58 H58D 110.6 . . ?
N11 C39 C40 107.9(5) . . ?
N11 C39 C38 120.4(5) . . ?
C40 C39 C38 131.5(5) . . ?
C22 C24 H24 119.4 . . ?
C26 C24 C22 121.1(4) . . ?
C26 C24 H24 119.4 . . ?
C13 C14 H14 126.6 . . ?
C13 C14 C15 106.8(4) . . ?
C15 C14 H14 126.6 . . ?
C10 C8 H8 119.7 . . ?
C10 C8 C6 120.5(4) . . ?
C6 C8 H8 119.7 . . ?
N5 N6 C22 118.5(3) . . ?
C20 N6 C22 128.3(4) . . ?
C20 N6 N5 111.9(4) . . ?
C46 C45 H45 127.3 . . ?
C44 C45 C46 105.5(4) . . ?
C44 C45 H45 127.3 . . ?
O6 C63 H63A 110.1 . . ?
O6 C63 H63B 110.1 . . ?
O6 C63 C64 108.0(4) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.1 . . ?
C64 C63 H63B 110.1 . . ?
C23 C25 H25 119.4 . . ?
C23 C25 C27 121.2(4) . . ?
C27 C25 H25 119.4 . . ?
C18 C19 H19 127.0 . . ?
C20 C19 C18 106.1(4) . . ?
C20 C19 H19 127.0 . . ?
N2 C6 C7 110.6(3) . . ?
N2 C6 C8 108.4(3) . . ?
O1 C6 N2 109.0(3) . . ?
O1 C6 C7 108.6(3) . . ?
O1 C6 C8 108.2(3) . . ?
C7 C6 C8 111.9(4) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C61 H61A 110.3 . . ?
O5 C61 H61B 110.3 . . ?
O5 C61 C60 107.2(4) . . ?
H61A C61 H61B 108.5 . . ?
C60 C61 H61A 110.3 . . ?
C60 C61 H61B 110.3 . . ?
H65A C65 H65B 108.8 . . ?
C64 C65 H65A 110.7 . . ?
C64 C65 H65B 110.7 . . ?
C64 C65 C66 105.1(4) . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
N2 C4 C5 123.2(4) . . ?
N2 C4 C3 106.4(4) . . ?
C3 C4 C5 130.4(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C9 H9 119.6 . . ?
C7 C9 C11 120.9(4) . . ?
C7 C9 H9 119.6 . . ?
C24 C26 H26 119.7 . . ?
C24 C26 C27 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
N7 C29 C28 124.5(4) . . ?
N7 C29 C30 106.0(4) . . ?
C30 C29 C28 129.5(5) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
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 . . ?
N3 C13 C14 105.7(4) . . ?
N3 C13 C12 123.8(4) . . ?
C14 C13 C12 130.5(4) . . ?
C49 C50 H50 127.3 . . ?
C51 C50 C49 105.3(4) . . ?
C51 C50 H50 127.3 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C63 C64 C65 105.9(4) . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
C65 C64 H64A 110.6 . . ?
C65 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
N15 N16 Ce3 72.7(2) . . ?
C51 N16 Ce3 176.7(3) . . ?
C51 N16 N15 107.6(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 . . ?
O3 C27 N7 108.6(3) . . ?
O3 C27 C25 108.8(3) . . ?
O3 C27 C26 107.7(3) . . ?
N7 C27 C25 109.4(4) . . ?
N7 C27 C26 110.3(3) . . ?
C25 C27 C26 112.0(4) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C3 H3 126.9 . . ?
C4 C3 C2 106.2(4) . . ?
C4 C3 H3 126.9 . . ?
C39 C40 H40 126.7 . . ?
C41 C40 C39 106.5(5) . . ?
C41 C40 H40 126.7 . . ?
N8 C31 C32 122.4(4) . . ?
N8 C31 C30 110.3(4) . . ?
C30 C31 C32 127.3(4) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
O6 C66 C65 105.3(4) . . ?
O6 C66 H66A 110.7 . . ?
O6 C66 H66B 110.7 . . ?
C65 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C50 C51 C52 129.1(5) . . ?
N16 C51 C50 109.5(4) . . ?
N16 C51 C52 121.4(5) . . ?
N4 C15 C14 111.0(4) . . ?
N4 C15 C16 121.2(5) . . ?
C14 C15 C16 127.8(5) . . ?
N11 N12 Ce1 73.9(2) . . ?
C41 N12 Ce1 166.5(4) . . ?
C41 N12 N11 108.2(4) . . ?
N13 C44 C45 109.5(4) . . ?
N13 C44 C43 120.8(4) . . ?
C45 C44 C43 129.8(4) . . ?
C40 C41 C42 130.1(5) . . ?
N12 C41 C40 108.8(5) . . ?
N12 C41 C42 121.0(5) . . ?
C29 C30 C31 106.9(4) . . ?
C29 C30 H30 126.6 . . ?
C31 C30 H30 126.6 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C61 C60 H60A 110.8 . . ?
C61 C60 H60B 110.8 . . ?
C61 C60 H60C 110.2 . . ?
C61 C60 H60D 110.2 . . ?
C61 C60 C62 104.6(9) . . ?
H60A C60 H60B 108.9 . . ?
H60A C60 H60C 128.6 . . ?
H60A C60 H60D 26.8 . . ?
H60B C60 H60C 25.7 . . ?
H60B C60 H60D 85.0 . . ?
H60C C60 H60D 108.5 . . ?
C62 C60 H60A 110.8 . . ?
C62 C60 H60B 110.8 . . ?
C62 C60 H60C 86.9 . . ?
C62 C60 H60D 133.2 . . ?
C59 C60 C61 107.4(6) . . ?
C59 C60 H60A 85.2 . . ?
C59 C60 H60B 130.3 . . ?
C59 C60 H60C 110.2 . . ?
C59 C60 H60D 110.2 . . ?
C59 C60 C62 27.1(7) . . ?
N9 N10 Ce1 79.0(2) . . ?
C36 N10 Ce1 171.5(3) . . ?
C36 N10 N9 109.1(4) . . ?
N10 N9 Ce1 69.2(2) . . ?
C34 N9 Ce1 176.1(3) . . ?
C34 N9 N10 107.5(4) . . ?
N17 N18 Ce3 72.0(2) . . ?
C56 N18 Ce3 176.4(4) . . ?
C56 N18 N17 107.8(4) . . ?
N10 C36 C35 108.4(4) . . ?
N10 C36 C37 120.1(5) . . ?
C35 C36 C37 131.5(5) . . ?
N9 C34 C35 109.3(4) . . ?
N9 C34 C33 121.7(5) . . ?
C35 C34 C33 129.0(5) . . ?
N18 N17 Ce3 76.2(2) . . ?
C54 N17 Ce3 174.9(4) . . ?
C54 N17 N18 107.7(4) . . ?
N18 C56 C55 109.3(5) . . ?
N18 C56 C57 121.3(5) . . ?
C55 C56 C57 129.4(5) . . ?
C36 C35 C34 105.7(4) . . ?
C36 C35 H35 127.2 . . ?
C34 C35 H35 127.2 . . ?
N17 C54 C53 120.4(5) . . ?
N17 C54 C55 109.8(5) . . ?
C55 C54 C53 129.8(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C56 C55 C54 105.4(4) . . ?
C56 C55 H55 127.3 . . ?
C54 C55 H55 127.3 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H72A C72 H72B 109.1 . . ?
C71 C72 H72A 111.2 . . ?
C71 C72 H72B 111.2 . . ?
C71 C72 C73 102.8(6) . . ?
C73 C72 H72A 111.2 . . ?
C73 C72 H72B 111.2 . . ?
C74 O7 C71 109.7(6) . . ?
O7 C74 H74A 111.0 . . ?
O7 C74 H74B 111.0 . . ?
O7 C74 C73 104.0(7) . . ?
H74A C74 H74B 109.0 . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C72 C71 H71A 110.1 . . ?
C72 C71 H71B 110.1 . . ?
O7 C71 C72 108.0(6) . . ?
O7 C71 H71A 110.1 . . ?
O7 C71 H71B 110.1 . . ?
H71A C71 H71B 108.4 . . ?
C72 C73 H73A 110.7 . . ?
C72 C73 H73B 110.7 . . ?
C74 C73 C72 105.3(7) . . ?
C74 C73 H73A 110.7 . . ?
C74 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C70 O8 C67 110.7(8) . . ?
O8 C67 H67A 110.6 . . ?
O8 C67 H67B 110.6 . . ?
O8 C67 C68 105.8(9) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
O8 C70 H70B 109.1 . . ?
O8 C70 H70A 109.1 . . ?
O8 C70 C69 112.7(9) . . ?
H70B C70 H70A 107.8 . . ?
C69 C70 H70B 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C67 C68 H68A 110.4 . . ?
C67 C68 H68B 110.4 . . ?
C67 C68 C69 106.9(9) . . ?
H68A C68 H68B 108.6 . . ?
C69 C68 H68A 110.4 . . ?
C69 C68 H68B 110.4 . . ?
C70 C69 C68 100.5(9) . . ?
C70 C69 H69A 111.7 . . ?
C70 C69 H69B 111.7 . . ?
C68 C69 H69A 111.7 . . ?
C68 C69 H69B 111.7 . . ?
H69A C69 H69B 109.4 . . ?
C58 C62 C60 102.7(12) . . ?
C58 C62 H62A 111.2 . . ?
C58 C62 H62B 111.2 . . ?
C60 C62 H62A 111.2 . . ?
C60 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
C60 C59 C58 105.0(8) . . ?
C60 C59 H59A 110.8 . . ?
C60 C59 H59B 110.8 . . ?
H59A C59 H59B 108.8 . . ?

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 Ce3 O4 C22 172.9(4) . . . . ?
Ce2 Ce3 O2 C11 -179.2(4) . . . . ?
Ce2 Ce3 N4 N3 -37.4(3) . . . . ?
Ce2 Ce3 N4 C15 176.6(4) . . . . ?
Ce2 Ce3 O6 C63 117.3(3) . . . . ?
Ce2 Ce3 O6 C66 -118.9(3) . . . . ?
Ce2 Ce3 N15 C49 -137(4) . . . . ?
Ce2 Ce3 N15 N16 92.8(2) . . . . ?
Ce2 Ce3 N5 C18 -178.1(4) . . . . ?
Ce2 Ce3 N5 N6 15.8(3) . . . . ?
Ce2 Ce3 N16 N15 -99.9(2) . . . . ?
Ce2 Ce3 N16 C51 165(6) . . . . ?
Ce2 Ce3 N18 N17 176.49(18) . . . . ?
Ce2 Ce3 N18 C56 -96(6) . . . . ?
Ce2 Ce3 N17 N18 -6.8(4) . . . . ?
Ce2 Ce3 N17 C54 -147(4) . . . . ?
Ce2 Ce1 O3 C27 -174.0(4) . . . . ?
Ce2 Ce1 O1 C6 173.6(4) . . . . ?
Ce2 Ce1 N8 N7 -7.1(3) . . . . ?
Ce2 Ce1 N8 C31 172.7(4) . . . . ?
Ce2 Ce1 N1 C2 -172.0(5) . . . . ?
Ce2 Ce1 N1 N2 46.4(3) . . . . ?
Ce2 Ce1 O5 C58 118.6(4) . . . . ?
Ce2 Ce1 O5 C61 -109.7(3) . . . . ?
Ce2 Ce1 N11 C39 -163.5(16) . . . . ?
Ce2 Ce1 N11 N12 94.7(2) . . . . ?
Ce2 Ce1 N12 N11 -96.8(2) . . . . ?
Ce2 Ce1 N12 C41 162.0(15) . . . . ?
Ce2 Ce1 N10 N9 -31.1(5) . . . . ?
Ce2 Ce1 N10 C36 165(2) . . . . ?
Ce2 Ce1 N9 N10 169.18(19) . . . . ?
Ce2 Ce1 N9 C34 -159(5) . . . . ?
Ce2 O4 C22 C23 80.5(4) . . . . ?
Ce2 O4 C22 C24 -40.9(4) . . . . ?
Ce2 O4 C22 N6 -159.6(2) . . . . ?
Ce2 O3 C27 N7 160.2(2) . . . . ?
Ce2 O3 C27 C25 -80.8(4) . . . . ?
Ce2 O3 C27 C26 40.8(4) . . . . ?
Ce2 O2 C11 N3 159.1(2) . . . . ?
Ce2 O2 C11 C10 40.0(4) . . . . ?
Ce2 O2 C11 C9 -81.1(4) . . . . ?
Ce2 O1 C6 N2 -157.2(2) . . . . ?
Ce2 O1 C6 C7 82.2(4) . . . . ?
Ce2 O1 C6 C8 -39.5(4) . . . . ?
Ce2 O6 C63 C64 -117.2(4) . . . . ?
Ce2 O6 C66 C65 107.5(4) . . . . ?
Ce2 N14 C46 C47 122(11) . . . . ?
Ce2 N14 C46 C45 -58(11) . . . . ?
Ce2 N14 N13 C44 178.1(4) . . . . ?
Ce2 N13 C44 C45 156(4) . . . . ?
Ce2 N13 C44 C43 -23(5) . . . . ?
Ce3 Ce2 Ce1 O3 78.84(13) . . . . ?
Ce3 Ce2 Ce1 O1 -77.66(12) . . . . ?
Ce3 Ce2 Ce1 N8 87.81(8) . . . . ?
Ce3 Ce2 Ce1 N1 -101.68(8) . . . . ?
Ce3 Ce2 Ce1 O5 176.48(9) . . . . ?
Ce3 Ce2 Ce1 N11 -25.83(10) . . . . ?
Ce3 Ce2 Ce1 N12 8.49(10) . . . . ?
Ce3 Ce2 Ce1 N10 -166.3(4) . . . . ?
Ce3 Ce2 Ce1 N9 171.11(12) . . . . ?
Ce3 Ce2 O4 C22 -173.7(3) . . . . ?
Ce3 Ce2 O3 Ce1 -125.04(9) . . . . ?
Ce3 Ce2 O3 C27 49.5(3) . . . . ?
Ce3 Ce2 O2 C11 179.2(4) . . . . ?
Ce3 Ce2 O1 Ce1 125.47(8) . . . . ?
Ce3 Ce2 O1 C6 -48.3(3) . . . . ?
Ce3 Ce2 O6 C63 -114.3(3) . . . . ?
Ce3 Ce2 O6 C66 114.6(3) . . . . ?
Ce3 Ce2 N14 C46 157(11) . . . . ?
Ce3 Ce2 N14 N13 98.2(2) . . . . ?
Ce3 Ce2 N13 N14 -99.6(2) . . . . ?
Ce3 Ce2 N13 C44 104(5) . . . . ?
Ce3 O4 C22 C23 -91.7(4) . . . . ?
Ce3 O4 C22 C24 146.9(3) . . . . ?
Ce3 O4 C22 N6 28.3(4) . . . . ?
Ce3 O2 C11 N3 -21.8(5) . . . . ?
Ce3 O2 C11 C10 -140.9(3) . . . . ?
Ce3 O2 C11 C9 98.0(4) . . . . ?
Ce3 N4 N3 C11 24.7(5) . . . . ?
Ce3 N4 N3 C13 -156.1(3) . . . . ?
Ce3 N4 C15 C14 147.8(4) . . . . ?
Ce3 N4 C15 C16 -31.3(8) . . . . ?
Ce3 O6 C63 C64 144.6(4) . . . . ?
Ce3 O6 C66 C65 -153.6(3) . . . . ?
Ce3 N15 C49 C48 53(4) . . . . ?
Ce3 N15 C49 C50 -130(4) . . . . ?
Ce3 N15 N16 C51 176.6(3) . . . . ?
Ce3 N5 N6 C22 1.9(5) . . . . ?
Ce3 N5 N6 C20 169.9(3) . . . . ?
Ce3 N16 C51 C50 94(6) . . . . ?
Ce3 N16 C51 C52 -86(6) . . . . ?
Ce3 N18 N17 C54 176.6(4) . . . . ?
Ce3 N18 C56 C55 -87(6) . . . . ?
Ce3 N18 C56 C57 93(6) . . . . ?
Ce3 N17 C54 C53 -40(4) . . . . ?
Ce3 N17 C54 C55 139(4) . . . . ?
Ce1 Ce2 Ce3 O4 -79.28(12) . . . . ?
Ce1 Ce2 Ce3 O2 73.01(12) . . . . ?
Ce1 Ce2 Ce3 N4 94.38(8) . . . . ?
Ce1 Ce2 Ce3 O6 178.50(9) . . . . ?
Ce1 Ce2 Ce3 N15 -14.92(10) . . . . ?
Ce1 Ce2 Ce3 N5 -91.21(8) . . . . ?
Ce1 Ce2 Ce3 N16 19.84(10) . . . . ?
Ce1 Ce2 Ce3 N18 178.42(11) . . . . ?
Ce1 Ce2 Ce3 N17 -177.3(2) . . . . ?
Ce1 Ce2 O4 Ce3 124.78(8) . . . . ?
Ce1 Ce2 O4 C22 -48.9(3) . . . . ?
Ce1 Ce2 O3 C27 174.5(4) . . . . ?
Ce1 Ce2 O2 Ce3 -128.76(8) . . . . ?
Ce1 Ce2 O2 C11 50.5(3) . . . . ?
Ce1 Ce2 O1 C6 -173.8(4) . . . . ?
Ce1 Ce2 O6 Ce3 -38(2) . . . . ?
Ce1 Ce2 O6 C63 -152.7(19) . . . . ?
Ce1 Ce2 O6 C66 76(2) . . . . ?
Ce1 Ce2 N14 C46 -31(11) . . . . ?
Ce1 Ce2 N14 N13 -89.2(2) . . . . ?
Ce1 Ce2 N13 N14 101.0(2) . . . . ?
Ce1 Ce2 N13 C44 -55(5) . . . . ?
Ce1 O3 C27 N7 -26.4(5) . . . . ?
Ce1 O3 C27 C25 92.5(4) . . . . ?
Ce1 O3 C27 C26 -145.8(3) . . . . ?
Ce1 O1 C6 N2 29.9(4) . . . . ?
Ce1 O1 C6 C7 -90.7(4) . . . . ?
Ce1 O1 C6 C8 147.6(3) . . . . ?
Ce1 N8 N7 C29 -178.5(3) . . . . ?
Ce1 N8 N7 C27 -11.0(5) . . . . ?
Ce1 N8 C31 C32 0.9(7) . . . . ?
Ce1 N8 C31 C30 179.8(3) . . . . ?
Ce1 O5 C58 C62 124.4(9) . . . . ?
Ce1 O5 C58 C59 153.4(5) . . . . ?
Ce1 O5 C61 C60 -142.7(4) . . . . ?
Ce1 N11 C39 C40 -97.6(15) . . . . ?
Ce1 N11 C39 C38 78.2(17) . . . . ?
Ce1 N11 N12 C41 166.1(4) . . . . ?
Ce1 N12 C41 C40 97.1(16) . . . . ?
Ce1 N12 C41 C42 -80.1(17) . . . . ?
Ce1 N10 N9 C34 -177.8(3) . . . . ?
Ce1 N10 C36 C35 163(2) . . . . ?
Ce1 N10 C36 C37 -18(3) . . . . ?
Ce1 N9 C34 C35 -31(5) . . . . ?
Ce1 N9 C34 C33 147(5) . . . . ?
O4 Ce2 Ce3 O2 152.29(17) . . . . ?
O4 Ce2 Ce3 N4 173.66(14) . . . . ?
O4 Ce2 Ce3 O6 -102.21(14) . . . . ?
O4 Ce2 Ce3 N15 64.36(15) . . . . ?
O4 Ce2 Ce3 N5 -11.93(14) . . . . ?
O4 Ce2 Ce3 N16 99.12(15) . . . . ?
O4 Ce2 Ce3 N18 -102.30(16) . . . . ?
O4 Ce2 Ce3 N17 -98.0(2) . . . . ?
O4 Ce2 Ce1 O3 38.39(15) . . . . ?
O4 Ce2 Ce1 O1 -118.11(14) . . . . ?
O4 Ce2 Ce1 N8 47.36(11) . . . . ?
O4 Ce2 Ce1 N1 -142.14(11) . . . . ?
O4 Ce2 Ce1 O5 136.03(11) . . . . ?
O4 Ce2 Ce1 N11 -66.28(13) . . . . ?
O4 Ce2 Ce1 N12 -31.96(13) . . . . ?
O4 Ce2 Ce1 N10 153.2(4) . . . . ?
O4 Ce2 Ce1 N9 130.65(14) . . . . ?
O4 Ce2 O3 Ce1 -146.64(12) . . . . ?
O4 Ce2 O3 C27 27.9(3) . . . . ?
O4 Ce2 O2 Ce3 -16.92(10) . . . . ?
O4 Ce2 O2 C11 162.3(3) . . . . ?
O4 Ce2 O1 Ce1 84.49(14) . . . . ?
O4 Ce2 O1 C6 -89.3(3) . . . . ?
O4 Ce2 O6 Ce3 40.36(8) . . . . ?
O4 Ce2 O6 C63 -73.9(3) . . . . ?
O4 Ce2 O6 C66 155.0(3) . . . . ?
O4 Ce2 N14 C46 -164(11) . . . . ?
O4 Ce2 N14 N13 137.7(2) . . . . ?
O4 Ce2 N13 N14 -59.6(3) . . . . ?
O4 Ce2 N13 C44 144(4) . . . . ?
O4 Ce3 O2 Ce2 16.97(10) . . . . ?
O4 Ce3 O2 C11 -162.2(3) . . . . ?
O4 Ce3 N4 N3 -32.7(3) . . . . ?
O4 Ce3 N4 C15 -178.6(4) . . . . ?
O4 Ce3 O6 Ce2 -40.07(8) . . . . ?
O4 Ce3 O6 C63 77.3(3) . . . . ?
O4 Ce3 O6 C66 -159.0(3) . . . . ?
O4 Ce3 N15 C49 -105(4) . . . . ?
O4 Ce3 N15 N16 124.6(2) . . . . ?
O4 Ce3 N5 C18 174.0(5) . . . . ?
O4 Ce3 N5 N6 7.8(3) . . . . ?
O4 Ce3 N16 N15 -61.7(2) . . . . ?
O4 Ce3 N16 C51 -157(6) . . . . ?
O4 Ce3 N18 N17 133.7(2) . . . . ?
O4 Ce3 N18 C56 -138(6) . . . . ?
O4 Ce3 N17 N18 -71.2(3) . . . . ?
O4 Ce3 N17 C54 148(4) . . . . ?
O4 C22 C23 C25 -90.7(5) . . . . ?
O4 C22 C24 C26 92.0(5) . . . . ?
O4 C22 N6 N5 -16.2(5) . . . . ?
O4 C22 N6 C20 178.1(4) . . . . ?
O3 Ce2 Ce3 O4 -39.04(14) . . . . ?
O3 Ce2 Ce3 O2 113.25(15) . . . . ?
O3 Ce2 Ce3 N4 134.62(11) . . . . ?
O3 Ce2 Ce3 O6 -141.26(12) . . . . ?
O3 Ce2 Ce3 N15 25.32(13) . . . . ?
O3 Ce2 Ce3 N5 -50.97(11) . . . . ?
O3 Ce2 Ce3 N16 60.08(13) . . . . ?
O3 Ce2 Ce3 N18 -141.34(14) . . . . ?
O3 Ce2 Ce3 N17 -137.1(2) . . . . ?
O3 Ce2 Ce1 O1 -156.51(17) . . . . ?
O3 Ce2 Ce1 N8 8.97(15) . . . . ?
O3 Ce2 Ce1 N1 179.47(15) . . . . ?
O3 Ce2 Ce1 O5 97.63(15) . . . . ?
O3 Ce2 Ce1 N11 -104.68(16) . . . . ?
O3 Ce2 Ce1 N12 -70.36(16) . . . . ?
O3 Ce2 Ce1 N10 114.8(4) . . . . ?
O3 Ce2 Ce1 N9 92.26(17) . . . . ?
O3 Ce2 O4 Ce3 146.04(12) . . . . ?
O3 Ce2 O4 C22 -27.7(3) . . . . ?
O3 Ce2 O2 Ce3 -88.98(14) . . . . ?
O3 Ce2 O2 C11 90.3(3) . . . . ?
O3 Ce2 O1 Ce1 14.44(11) . . . . ?
O3 Ce2 O1 C6 -159.4(3) . . . . ?
O3 Ce2 O6 Ce3 75.55(18) . . . . ?
O3 Ce2 O6 C63 -38.7(4) . . . . ?
O3 Ce2 O6 C66 -169.9(3) . . . . ?
O3 Ce2 N14 C46 -68(11) . . . . ?
O3 Ce2 N14 N13 -126.7(2) . . . . ?
O3 Ce2 N13 N14 66.6(3) . . . . ?
O3 Ce2 N13 C44 -90(5) . . . . ?
O3 Ce1 O1 Ce2 -14.29(11) . . . . ?
O3 Ce1 O1 C6 159.4(3) . . . . ?
O3 Ce1 N8 N7 -1.2(3) . . . . ?
O3 Ce1 N8 C31 178.6(5) . . . . ?
O3 Ce1 N1 C2 -171.6(4) . . . . ?
O3 Ce1 N1 N2 46.7(3) . . . . ?
O3 Ce1 O5 C58 156.3(4) . . . . ?
O3 Ce1 O5 C61 -72.0(3) . . . . ?
O3 Ce1 N11 C39 159.3(16) . . . . ?
O3 Ce1 N11 N12 57.5(3) . . . . ?
O3 Ce1 N12 N11 -129.5(2) . . . . ?
O3 Ce1 N12 C41 129.3(16) . . . . ?
O3 Ce1 N10 N9 61.1(3) . . . . ?
O3 Ce1 N10 C36 -102(2) . . . . ?
O3 Ce1 N9 N10 -145.6(2) . . . . ?
O3 Ce1 N9 C34 -114(5) . . . . ?
O2 Ce2 Ce3 O4 -152.29(17) . . . . ?
O2 Ce2 Ce3 N4 21.37(15) . . . . ?
O2 Ce2 Ce3 O6 105.49(15) . . . . ?
O2 Ce2 Ce3 N15 -87.93(15) . . . . ?
O2 Ce2 Ce3 N5 -164.22(15) . . . . ?
O2 Ce2 Ce3 N16 -53.17(16) . . . . ?
O2 Ce2 Ce3 N18 105.41(16) . . . . ?
O2 Ce2 Ce3 N17 109.7(2) . . . . ?
O2 Ce2 Ce1 O3 116.77(15) . . . . ?
O2 Ce2 Ce1 O1 -39.74(15) . . . . ?
O2 Ce2 Ce1 N8 125.74(11) . . . . ?
O2 Ce2 Ce1 N1 -63.76(11) . . . . ?
O2 Ce2 Ce1 O5 -145.60(12) . . . . ?
O2 Ce2 Ce1 N11 12.09(13) . . . . ?
O2 Ce2 Ce1 N12 46.41(13) . . . . ?
O2 Ce2 Ce1 N10 -128.4(4) . . . . ?
O2 Ce2 Ce1 N9 -150.97(14) . . . . ?
O2 Ce2 O4 Ce3 16.88(10) . . . . ?
O2 Ce2 O4 C22 -156.8(3) . . . . ?
O2 Ce2 O3 Ce1 -83.92(15) . . . . ?
O2 Ce2 O3 C27 90.6(3) . . . . ?
O2 Ce2 O1 Ce1 144.49(13) . . . . ?
O2 Ce2 O1 C6 -29.3(3) . . . . ?
O2 Ce2 O6 Ce3 -38.95(9) . . . . ?
O2 Ce2 O6 C63 -153.2(3) . . . . ?
O2 Ce2 O6 C66 75.6(3) . . . . ?
O2 Ce2 N14 C46 115(11) . . . . ?
O2 Ce2 N14 N13 56.7(3) . . . . ?
O2 Ce2 N13 N14 -136.4(2) . . . . ?
O2 Ce2 N13 C44 67(5) . . . . ?
O2 Ce3 O4 Ce2 -16.67(10) . . . . ?
O2 Ce3 O4 C22 156.3(3) . . . . ?
O2 Ce3 N4 N3 -23.7(3) . . . . ?
O2 Ce3 N4 C15 -169.6(5) . . . . ?
O2 Ce3 O6 Ce2 38.14(9) . . . . ?
O2 Ce3 O6 C63 155.5(3) . . . . ?
O2 Ce3 O6 C66 -80.8(3) . . . . ?
O2 Ce3 N15 C49 -174(4) . . . . ?
O2 Ce3 N15 N16 56.1(3) . . . . ?
O2 Ce3 N5 C18 170.4(4) . . . . ?
O2 Ce3 N5 N6 4.2(4) . . . . ?
O2 Ce3 N16 N15 -127.2(2) . . . . ?
O2 Ce3 N16 C51 138(6) . . . . ?
O2 Ce3 N18 N17 -141.2(2) . . . . ?
O2 Ce3 N18 C56 -53(6) . . . . ?
O2 Ce3 N17 N18 64.7(3) . . . . ?
O2 Ce3 N17 C54 -76(4) . . . . ?
O2 C11 C10 C8 -89.7(5) . . . . ?
O2 C11 C9 C7 90.7(5) . . . . ?
N2 C4 C3 C2 0.5(5) . . . . ?
O1 Ce2 Ce3 O4 -118.35(14) . . . . ?
O1 Ce2 Ce3 O2 33.94(15) . . . . ?
O1 Ce2 Ce3 N4 55.31(11) . . . . ?
O1 Ce2 Ce3 O6 139.43(11) . . . . ?
O1 Ce2 Ce3 N15 -54.00(12) . . . . ?
O1 Ce2 Ce3 N5 -130.28(11) . . . . ?
O1 Ce2 Ce3 N16 -19.24(12) . . . . ?
O1 Ce2 Ce3 N18 139.35(13) . . . . ?
O1 Ce2 Ce3 N17 143.6(2) . . . . ?
O1 Ce2 Ce1 O3 156.51(17) . . . . ?
O1 Ce2 Ce1 N8 165.47(15) . . . . ?
O1 Ce2 Ce1 N1 -24.02(15) . . . . ?
O1 Ce2 Ce1 O5 -105.86(15) . . . . ?
O1 Ce2 Ce1 N11 51.83(16) . . . . ?
O1 Ce2 Ce1 N12 86.15(16) . . . . ?
O1 Ce2 Ce1 N10 -88.7(4) . . . . ?
O1 Ce2 Ce1 N9 -111.23(17) . . . . ?
O1 Ce2 O4 Ce3 84.70(14) . . . . ?
O1 Ce2 O4 C22 -89.0(3) . . . . ?
O1 Ce2 O3 Ce1 -14.16(11) . . . . ?
O1 Ce2 O3 C27 160.4(3) . . . . ?
O1 Ce2 O2 Ce3 -150.26(13) . . . . ?
O1 Ce2 O2 C11 29.0(3) . . . . ?
O1 Ce2 O6 Ce3 -77.10(16) . . . . ?
O1 Ce2 O6 C63 168.6(3) . . . . ?
O1 Ce2 O6 C66 37.5(4) . . . . ?
O1 Ce2 N14 C46 6(11) . . . . ?
O1 Ce2 N14 N13 -52.2(3) . . . . ?
O1 Ce2 N13 N14 135.1(2) . . . . ?
O1 Ce2 N13 C44 -21(5) . . . . ?
O1 Ce1 O3 Ce2 14.03(11) . . . . ?
O1 Ce1 O3 C27 -159.9(4) . . . . ?
O1 Ce1 N8 N7 3.2(4) . . . . ?
O1 Ce1 N8 C31 -177.0(4) . . . . ?
O1 Ce1 N1 C2 172.8(5) . . . . ?
O1 Ce1 N1 N2 31.2(2) . . . . ?
O1 Ce1 O5 C58 83.9(4) . . . . ?
O1 Ce1 O5 C61 -144.3(4) . . . . ?
O1 Ce1 N11 C39 -137.3(16) . . . . ?
O1 Ce1 N11 N12 120.9(2) . . . . ?
O1 Ce1 N12 N11 -61.7(3) . . . . ?
O1 Ce1 N12 C41 -162.9(16) . . . . ?
O1 Ce1 N10 N9 -99.2(3) . . . . ?
O1 Ce1 N10 C36 97(2) . . . . ?
O1 Ce1 N9 N10 119.5(2) . . . . ?
O1 Ce1 N9 C34 151(5) . . . . ?
N4 Ce3 O4 Ce2 -8.16(18) . . . . ?
N4 Ce3 O4 C22 164.8(3) . . . . ?
N4 Ce3 O2 Ce2 -155.49(17) . . . . ?
N4 Ce3 O2 C11 25.3(3) . . . . ?
N4 Ce3 O6 Ce2 96.65(10) . . . . ?
N4 Ce3 O6 C63 -146.0(3) . . . . ?
N4 Ce3 O6 C66 -22.3(3) . . . . ?
N4 Ce3 N15 C49 122(4) . . . . ?
N4 Ce3 N15 N16 -8.1(3) . . . . ?
N4 Ce3 N5 C18 -29.9(9) . . . . ?
N4 Ce3 N5 N6 163.9(5) . . . . ?
N4 Ce3 N16 N15 172.0(3) . . . . ?
N4 Ce3 N16 C51 77(6) . . . . ?
N4 Ce3 N18 N17 -93.7(2) . . . . ?
N4 Ce3 N18 C56 -6(6) . . . . ?
N4 Ce3 N17 N18 83.2(2) . . . . ?
N4 Ce3 N17 C54 -57(4) . . . . ?
N4 N3 C11 O2 -5.6(5) . . . . ?
N4 N3 C11 C10 113.0(4) . . . . ?
N4 N3 C11 C9 -124.3(4) . . . . ?
N4 N3 C13 C14 0.3(5) . . . . ?
N4 N3 C13 C12 -177.7(5) . . . . ?
N8 Ce1 O3 Ce2 -169.77(17) . . . . ?
N8 Ce1 O3 C27 16.3(3) . . . . ?
N8 Ce1 O1 Ce2 -18.51(19) . . . . ?
N8 Ce1 O1 C6 155.1(3) . . . . ?
N8 Ce1 N1 C2 -46.4(8) . . . . ?
N8 Ce1 N1 N2 171.9(5) . . . . ?
N8 Ce1 O5 C58 -146.2(4) . . . . ?
N8 Ce1 O5 C61 -14.5(3) . . . . ?
N8 Ce1 N11 C39 93.0(16) . . . . ?
N8 Ce1 N11 N12 -8.8(3) . . . . ?
N8 Ce1 N12 N11 171.5(3) . . . . ?
N8 Ce1 N12 C41 70.3(16) . . . . ?
N8 Ce1 N10 N9 75.6(2) . . . . ?
N8 Ce1 N10 C36 -88(2) . . . . ?
N8 Ce1 N9 N10 -101.8(2) . . . . ?
N8 Ce1 N9 C34 -70(5) . . . . ?
N8 N7 C29 C28 178.5(5) . . . . ?
N8 N7 C29 C30 -2.2(5) . . . . ?
N8 N7 C27 O3 21.8(5) . . . . ?
N8 N7 C27 C25 -96.7(4) . . . . ?
N8 N7 C27 C26 139.6(4) . . . . ?
N8 C31 C30 C29 -0.9(6) . . . . ?
O6 Ce2 Ce3 O4 102.21(14) . . . . ?
O6 Ce2 Ce3 O2 -105.49(15) . . . . ?
O6 Ce2 Ce3 N4 -84.12(11) . . . . ?
O6 Ce2 Ce3 N15 166.57(13) . . . . ?
O6 Ce2 Ce3 N5 90.29(12) . . . . ?
O6 Ce2 Ce3 N16 -158.67(13) . . . . ?
O6 Ce2 Ce3 N18 -0.08(14) . . . . ?
O6 Ce2 Ce3 N17 4.2(2) . . . . ?
O6 Ce2 Ce1 O3 116(2) . . . . ?
O6 Ce2 Ce1 O1 -40(2) . . . . ?
O6 Ce2 Ce1 N8 125(2) . . . . ?
O6 Ce2 Ce1 N1 -64(2) . . . . ?
O6 Ce2 Ce1 O5 -146(2) . . . . ?
O6 Ce2 Ce1 N11 12(2) . . . . ?
O6 Ce2 Ce1 N12 46(2) . . . . ?
O6 Ce2 Ce1 N10 -129(2) . . . . ?
O6 Ce2 Ce1 N9 -152(2) . . . . ?
O6 Ce2 O4 Ce3 -53.24(11) . . . . ?
O6 Ce2 O4 C22 133.1(3) . . . . ?
O6 Ce2 O3 Ce1 -177.21(11) . . . . ?
O6 Ce2 O3 C27 -2.7(4) . . . . ?
O6 Ce2 O2 Ce3 51.22(11) . . . . ?
O6 Ce2 O2 C11 -129.5(3) . . . . ?
O6 Ce2 O1 Ce1 178.05(11) . . . . ?
O6 Ce2 O1 C6 4.2(4) . . . . ?
O6 Ce2 N14 C46 149(11) . . . . ?
O6 Ce2 N14 N13 89.9(2) . . . . ?
O6 Ce2 N13 N14 -80.7(2) . . . . ?
O6 Ce2 N13 C44 123(5) . . . . ?
O6 Ce3 O4 Ce2 53.75(11) . . . . ?
O6 Ce3 O4 C22 -133.3(3) . . . . ?
O6 Ce3 O2 Ce2 -51.96(11) . . . . ?
O6 Ce3 O2 C11 128.9(3) . . . . ?
O6 Ce3 N4 N3 -84.1(3) . . . . ?
O6 Ce3 N4 C15 129.9(5) . . . . ?
O6 Ce3 N15 C49 -113(4) . . . . ?
O6 Ce3 N15 N16 117.5(3) . . . . ?
O6 Ce3 N5 C18 -131.0(4) . . . . ?
O6 Ce3 N5 N6 62.9(3) . . . . ?
O6 Ce3 N16 N15 -132.7(2) . . . . ?
O6 Ce3 N16 C51 132(6) . . . . ?
O6 Ce3 N18 N17 176.4(2) . . . . ?
O6 Ce3 N18 C56 -96(6) . . . . ?
O6 Ce3 N17 N18 -3.6(2) . . . . ?
O6 Ce3 N17 C54 -144(4) . . . . ?
O6 C63 C64 C65 -1.3(6) . . . . ?
N1 Ce1 O3 Ce2 -0.66(19) . . . . ?
N1 Ce1 O3 C27 -174.6(3) . . . . ?
N1 Ce1 O1 Ce2 152.15(16) . . . . ?
N1 Ce1 O1 C6 -34.2(3) . . . . ?
N1 Ce1 N8 N7 -132.3(5) . . . . ?
N1 Ce1 N8 C31 47.5(8) . . . . ?
N1 Ce1 O5 C58 22.9(4) . . . . ?
N1 Ce1 O5 C61 154.7(3) . . . . ?
N1 Ce1 N11 C39 -76.9(16) . . . . ?
N1 Ce1 N11 N12 -178.7(3) . . . . ?
N1 Ce1 N12 N11 1.4(3) . . . . ?
N1 Ce1 N12 C41 -99.8(16) . . . . ?
N1 Ce1 N10 N9 -96.8(2) . . . . ?
N1 Ce1 N10 C36 100(2) . . . . ?
N1 Ce1 N9 N10 80.1(2) . . . . ?
N1 Ce1 N9 C34 112(5) . . . . ?
N1 C2 C3 C4 -0.3(6) . . . . ?
N1 N2 C6 O1 6.6(5) . . . . ?
N1 N2 C6 C7 125.9(4) . . . . ?
N1 N2 C6 C8 -111.0(4) . . . . ?
N1 N2 C4 C5 -179.6(4) . . . . ?
N1 N2 C4 C3 -0.6(5) . . . . ?
N3 N4 C15 C14 -0.2(5) . . . . ?
N3 N4 C15 C16 -179.2(5) . . . . ?
N3 C11 C10 C8 151.6(4) . . . . ?
N3 C11 C9 C7 -150.4(4) . . . . ?
O5 Ce1 O3 Ce2 -64.44(12) . . . . ?
O5 Ce1 O3 C27 121.6(3) . . . . ?
O5 Ce1 O1 Ce2 58.70(12) . . . . ?
O5 Ce1 O1 C6 -127.7(3) . . . . ?
O5 Ce1 N8 N7 -64.5(3) . . . . ?
O5 Ce1 N8 C31 115.3(5) . . . . ?
O5 Ce1 N1 C2 -115.0(5) . . . . ?
O5 Ce1 N1 N2 103.4(3) . . . . ?
O5 Ce1 N11 C39 -111.3(16) . . . . ?
O5 Ce1 N11 N12 146.9(3) . . . . ?
O5 Ce1 N12 N11 -132.5(4) . . . . ?
O5 Ce1 N12 C41 126.2(15) . . . . ?
O5 Ce1 N10 N9 -15.9(3) . . . . ?
O5 Ce1 N10 C36 -179(100) . . . . ?
O5 Ce1 N9 N10 164.6(2) . . . . ?
O5 Ce1 N9 C34 -164(5) . . . . ?
O5 C58 C62 C60 21.0(14) . . . . ?
O5 C58 C59 C60 -24.2(9) . . . . ?
O5 C61 C60 C62 18.9(10) . . . . ?
O5 C61 C60 C59 -9.2(8) . . . . ?
N14 Ce2 Ce3 O4 91.30(16) . . . . ?
N14 Ce2 Ce3 O2 -116.41(16) . . . . ?
N14 Ce2 Ce3 N4 -95.04(13) . . . . ?
N14 Ce2 Ce3 O6 -10.92(13) . . . . ?
N14 Ce2 Ce3 N15 155.65(14) . . . . ?
N14 Ce2 Ce3 N5 79.37(13) . . . . ?
N14 Ce2 Ce3 N16 -169.59(14) . . . . ?
N14 Ce2 Ce3 N18 -11.00(15) . . . . ?
N14 Ce2 Ce3 N17 -6.7(2) . . . . ?
N14 Ce2 Ce1 O3 -92.40(16) . . . . ?
N14 Ce2 Ce1 O1 111.10(16) . . . . ?
N14 Ce2 Ce1 N8 -83.43(13) . . . . ?
N14 Ce2 Ce1 N1 87.07(12) . . . . ?
N14 Ce2 Ce1 O5 5.24(13) . . . . ?
N14 Ce2 Ce1 N11 162.92(14) . . . . ?
N14 Ce2 Ce1 N12 -162.75(14) . . . . ?
N14 Ce2 Ce1 N10 22.4(4) . . . . ?
N14 Ce2 Ce1 N9 -0.14(15) . . . . ?
N14 Ce2 O4 Ce3 -106.54(14) . . . . ?
N14 Ce2 O4 C22 79.8(3) . . . . ?
N14 Ce2 O3 Ce1 99.38(14) . . . . ?
N14 Ce2 O3 C27 -86.1(3) . . . . ?
N14 Ce2 O2 Ce3 87.01(16) . . . . ?
N14 Ce2 O2 C11 -93.8(3) . . . . ?
N14 Ce2 O1 Ce1 -83.89(15) . . . . ?
N14 Ce2 O1 C6 102.3(3) . . . . ?
N14 Ce2 O6 Ce3 169.95(12) . . . . ?
N14 Ce2 O6 C63 55.7(3) . . . . ?
N14 Ce2 O6 C66 -75.5(3) . . . . ?
N14 Ce2 N13 C44 -156(5) . . . . ?
N14 C46 C45 C44 0.1(6) . . . . ?
N14 N13 C44 C45 0.2(5) . . . . ?
N14 N13 C44 C43 -179.2(4) . . . . ?
N15 Ce3 O4 Ce2 -122.97(13) . . . . ?
N15 Ce3 O4 C22 50.0(3) . . . . ?
N15 Ce3 O2 Ce2 104.52(13) . . . . ?
N15 Ce3 O2 C11 -74.7(3) . . . . ?
N15 Ce3 N4 N3 76.5(3) . . . . ?
N15 Ce3 N4 C15 -69.4(5) . . . . ?
N15 Ce3 O6 Ce2 -32.0(3) . . . . ?
N15 Ce3 O6 C63 85.3(4) . . . . ?
N15 Ce3 O6 C66 -151.0(3) . . . . ?
N15 Ce3 N5 C18 70.8(4) . . . . ?
N15 Ce3 N5 N6 -95.4(3) . . . . ?
N15 Ce3 N16 C51 -95(6) . . . . ?
N15 Ce3 N18 N17 11.5(3) . . . . ?
N15 Ce3 N18 C56 99(6) . . . . ?
N15 Ce3 N17 N18 -170.5(2) . . . . ?
N15 Ce3 N17 C54 49(4) . . . . ?
N15 C49 C50 C51 0.5(6) . . . . ?
N15 N16 C51 C50 -0.6(5) . . . . ?
N15 N16 C51 C52 179.8(4) . . . . ?
C46 N14 N13 Ce2 -178.3(4) . . . . ?
C46 N14 N13 C44 -0.1(5) . . . . ?
C46 C45 C44 N13 -0.2(6) . . . . ?
C46 C45 C44 C43 179.1(5) . . . . ?
C22 C23 C25 C27 -0.8(6) . . . . ?
C22 C24 C26 C27 0.0(6) . . . . ?
C18 N5 N6 C22 -168.4(4) . . . . ?
C18 N5 N6 C20 -0.5(5) . . . . ?
N13 Ce2 Ce3 O4 128.00(15) . . . . ?
N13 Ce2 Ce3 O2 -79.71(16) . . . . ?
N13 Ce2 Ce3 N4 -58.34(13) . . . . ?
N13 Ce2 Ce3 O6 25.78(13) . . . . ?
N13 Ce2 Ce3 N15 -167.65(14) . . . . ?
N13 Ce2 Ce3 N5 116.07(13) . . . . ?
N13 Ce2 Ce3 N16 -132.89(14) . . . . ?
N13 Ce2 Ce3 N18 25.70(15) . . . . ?
N13 Ce2 Ce3 N17 30.0(2) . . . . ?
N13 Ce2 Ce1 O3 -125.99(16) . . . . ?
N13 Ce2 Ce1 O1 77.50(15) . . . . ?
N13 Ce2 Ce1 N8 -117.03(13) . . . . ?
N13 Ce2 Ce1 N1 53.48(12) . . . . ?
N13 Ce2 Ce1 O5 -28.36(13) . . . . ?
N13 Ce2 Ce1 N11 129.33(14) . . . . ?
N13 Ce2 Ce1 N12 163.65(14) . . . . ?
N13 Ce2 Ce1 N10 -11.2(4) . . . . ?
N13 Ce2 Ce1 N9 -33.73(15) . . . . ?
N13 Ce2 O4 Ce3 -76.45(18) . . . . ?
N13 Ce2 O4 C22 109.8(3) . . . . ?
N13 Ce2 O3 Ce1 68.65(17) . . . . ?
N13 Ce2 O3 C27 -116.8(3) . . . . ?
N13 Ce2 O2 Ce3 114.77(13) . . . . ?
N13 Ce2 O2 C11 -66.0(3) . . . . ?
N13 Ce2 O1 Ce1 -108.96(14) . . . . ?
N13 Ce2 O1 C6 77.2(3) . . . . ?
N13 Ce2 O6 Ce3 -156.60(12) . . . . ?
N13 Ce2 O6 C63 89.1(3) . . . . ?
N13 Ce2 O6 C66 -42.0(3) . . . . ?
N13 Ce2 N14 C46 59(11) . . . . ?
N13 N14 C46 C47 -179.8(5) . . . . ?
N13 N14 C46 C45 0.0(5) . . . . ?
N7 N8 C31 C32 -179.3(4) . . . . ?
N7 N8 C31 C30 -0.4(5) . . . . ?
N7 C29 C30 C31 1.9(6) . . . . ?
C11 N3 C13 C14 179.3(4) . . . . ?
C11 N3 C13 C12 1.4(8) . . . . ?
C11 C10 C8 C6 -0.5(6) . . . . ?
N5 Ce3 O4 Ce2 166.34(16) . . . . ?
N5 Ce3 O4 C22 -20.7(3) . . . . ?
N5 Ce3 O2 Ce2 20.33(19) . . . . ?
N5 Ce3 O2 C11 -158.9(3) . . . . ?
N5 Ce3 N4 N3 174.3(5) . . . . ?
N5 Ce3 N4 C15 28.3(9) . . . . ?
N5 Ce3 O6 Ce2 -93.77(10) . . . . ?
N5 Ce3 O6 C63 23.6(3) . . . . ?
N5 Ce3 O6 C66 147.3(3) . . . . ?
N5 Ce3 N15 C49 -47(4) . . . . ?
N5 Ce3 N15 N16 -177.2(3) . . . . ?
N5 Ce3 N16 N15 2.9(3) . . . . ?
N5 Ce3 N16 C51 -92(6) . . . . ?
N5 Ce3 N18 N17 81.7(2) . . . . ?
N5 Ce3 N18 C56 170(6) . . . . ?
N5 Ce3 N17 N18 -95.7(2) . . . . ?
N5 Ce3 N17 C54 124(4) . . . . ?
N5 C18 C19 C20 0.3(6) . . . . ?
C47 C46 C45 C44 179.8(6) . . . . ?
C23 C22 C24 C26 -28.0(6) . . . . ?
C23 C22 N6 N5 103.5(4) . . . . ?
C23 C22 N6 C20 -62.2(5) . . . . ?
C23 C25 C27 O3 91.5(5) . . . . ?
C23 C25 C27 N7 -150.0(4) . . . . ?
C23 C25 C27 C26 -27.4(6) . . . . ?
N11 Ce1 O3 Ce2 89.62(15) . . . . ?
N11 Ce1 O3 C27 -84.4(3) . . . . ?
N11 Ce1 O1 Ce2 -132.07(14) . . . . ?
N11 Ce1 O1 C6 41.6(3) . . . . ?
N11 Ce1 N8 N7 105.9(3) . . . . ?
N11 Ce1 N8 C31 -74.3(5) . . . . ?
N11 Ce1 N1 C2 78.3(5) . . . . ?
N11 Ce1 N1 N2 -63.3(3) . . . . ?
N11 Ce1 O5 C58 56.5(5) . . . . ?
N11 Ce1 O5 C61 -171.8(4) . . . . ?
N11 Ce1 N12 C41 -101.2(16) . . . . ?
N11 Ce1 N10 N9 -173.8(2) . . . . ?
N11 Ce1 N10 C36 23(2) . . . . ?
N11 Ce1 N9 N10 6.7(3) . . . . ?
N11 Ce1 N9 C34 39(5) . . . . ?
N11 C39 C40 C41 0.0(7) . . . . ?
N11 N12 C41 C40 0.0(7) . . . . ?
N11 N12 C41 C42 -177.2(6) . . . . ?
C17 C18 N5 Ce3 12.6(8) . . . . ?
C17 C18 N5 N6 179.9(5) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C10 C11 C9 C7 -28.8(6) . . . . ?
C10 C8 C6 N2 -152.1(4) . . . . ?
C10 C8 C6 O1 89.8(5) . . . . ?
C10 C8 C6 C7 -29.8(5) . . . . ?
C49 N15 N16 Ce3 -175.6(4) . . . . ?
C49 N15 N16 C51 0.9(5) . . . . ?
C49 C50 C51 N16 0.0(6) . . . . ?
C49 C50 C51 C52 179.6(5) . . . . ?
C58 O5 C61 C60 -6.5(6) . . . . ?
C39 N11 N12 Ce1 -166.1(4) . . . . ?
C39 N11 N12 C41 0.0(6) . . . . ?
C39 C40 C41 N12 0.0(7) . . . . ?
C39 C40 C41 C42 176.9(7) . . . . ?
C24 C22 C23 C25 28.3(5) . . . . ?
C24 C22 N6 N5 -133.7(4) . . . . ?
C24 C22 N6 C20 60.6(5) . . . . ?
C24 C26 C27 O3 -91.8(5) . . . . ?
C24 C26 C27 N7 149.9(4) . . . . ?
C24 C26 C27 C25 27.8(6) . . . . ?
N6 C22 C23 C25 149.8(4) . . . . ?
N6 C22 C24 C26 -149.7(4) . . . . ?
N6 C20 C19 C18 -0.6(5) . . . . ?
C63 O6 C66 C65 -27.2(5) . . . . ?
C19 C18 N5 Ce3 -167.2(3) . . . . ?
C19 C18 N5 N6 0.1(5) . . . . ?
C19 C20 N6 C22 167.1(4) . . . . ?
C19 C20 N6 N5 0.7(5) . . . . ?
C6 N2 N1 Ce1 -32.0(4) . . . . ?
C6 N2 N1 C2 173.9(4) . . . . ?
C6 N2 C4 C5 7.6(7) . . . . ?
C6 N2 C4 C3 -173.3(4) . . . . ?
C6 C7 C9 C11 -1.4(6) . . . . ?
C48 C49 C50 C51 177.5(5) . . . . ?
C61 O5 C58 C62 -10.0(10) . . . . ?
C61 O5 C58 C59 18.9(7) . . . . ?
C61 C60 C62 C58 -24.0(13) . . . . ?
C61 C60 C59 C58 20.2(9) . . . . ?
C4 N2 N1 Ce1 154.5(3) . . . . ?
C4 N2 N1 C2 0.4(5) . . . . ?
C4 N2 C6 O1 178.9(4) . . . . ?
C4 N2 C6 C7 -61.8(6) . . . . ?
C4 N2 C6 C8 61.3(6) . . . . ?
C21 C20 N6 C22 -12.2(7) . . . . ?
C21 C20 N6 N5 -178.6(4) . . . . ?
C21 C20 C19 C18 178.7(5) . . . . ?
C9 C11 C10 C8 29.6(5) . . . . ?
C9 C7 C6 N2 151.7(4) . . . . ?
C9 C7 C6 O1 -88.7(5) . . . . ?
C9 C7 C6 C8 30.7(5) . . . . ?
C29 N7 C27 O3 -173.2(4) . . . . ?
C29 N7 C27 C25 68.3(5) . . . . ?
C29 N7 C27 C26 -55.4(6) . . . . ?
C32 C31 C30 C29 177.9(5) . . . . ?
C1 C2 N1 Ce1 37.1(7) . . . . ?
C1 C2 N1 N2 -179.9(4) . . . . ?
C1 C2 C3 C4 179.6(5) . . . . ?
C13 N3 C11 O2 175.4(4) . . . . ?
C13 N3 C11 C10 -66.0(5) . . . . ?
C13 N3 C11 C9 56.7(6) . . . . ?
C13 C14 C15 N4 0.3(6) . . . . ?
C13 C14 C15 C16 179.3(6) . . . . ?
C28 C29 C30 C31 -178.9(5) . . . . ?
C64 C65 C66 O6 25.7(6) . . . . ?
N16 Ce3 O4 Ce2 -94.67(14) . . . . ?
N16 Ce3 O4 C22 78.3(3) . . . . ?
N16 Ce3 O2 Ce2 131.04(14) . . . . ?
N16 Ce3 O2 C11 -48.2(3) . . . . ?
N16 Ce3 N4 N3 72.0(3) . . . . ?
N16 Ce3 N4 C15 -73.9(5) . . . . ?
N16 Ce3 O6 Ce2 44.2(2) . . . . ?
N16 Ce3 O6 C63 161.6(3) . . . . ?
N16 Ce3 O6 C66 -74.7(4) . . . . ?
N16 Ce3 N15 C49 130(4) . . . . ?
N16 Ce3 N5 C18 69.2(5) . . . . ?
N16 Ce3 N5 N6 -97.0(3) . . . . ?
N16 Ce3 N18 N17 -27.9(3) . . . . ?
N16 Ce3 N18 C56 60(6) . . . . ?
N16 Ce3 N17 N18 157.0(2) . . . . ?
N16 Ce3 N17 C54 16(4) . . . . ?
N16 N15 C49 C48 -178.1(4) . . . . ?
N16 N15 C49 C50 -0.9(5) . . . . ?
C5 C4 C3 C2 179.4(5) . . . . ?
C27 N7 C29 C28 12.7(8) . . . . ?
C27 N7 C29 C30 -168.0(4) . . . . ?
C3 C2 N1 Ce1 -143.0(4) . . . . ?
C3 C2 N1 N2 -0.1(5) . . . . ?
C31 N8 N7 C29 1.6(5) . . . . ?
C31 N8 N7 C27 169.1(4) . . . . ?
C66 O6 C63 C64 18.2(6) . . . . ?
C66 C65 C64 C63 -14.7(6) . . . . ?
C15 N4 N3 C11 -179.2(4) . . . . ?
C15 N4 N3 C13 -0.1(5) . . . . ?
C15 C14 C13 N3 -0.3(5) . . . . ?
C15 C14 C13 C12 177.4(5) . . . . ?
N12 Ce1 O3 Ce2 116.56(14) . . . . ?
N12 Ce1 O3 C27 -57.4(3) . . . . ?
N12 Ce1 O1 Ce2 -103.90(14) . . . . ?
N12 Ce1 O1 C6 69.7(3) . . . . ?
N12 Ce1 N8 N7 101.1(3) . . . . ?
N12 Ce1 N8 C31 -79.1(5) . . . . ?
N12 Ce1 N1 C2 77.6(5) . . . . ?
N12 Ce1 N1 N2 -64.1(3) . . . . ?
N12 Ce1 O5 C58 159.6(4) . . . . ?
N12 Ce1 O5 C61 -68.7(6) . . . . ?
N12 Ce1 N11 C39 101.8(16) . . . . ?
N12 Ce1 N10 N9 153.8(2) . . . . ?
N12 Ce1 N10 C36 -10(2) . . . . ?
N12 Ce1 N9 N10 -28.9(3) . . . . ?
N12 Ce1 N9 C34 3(5) . . . . ?
N12 N11 C39 C40 0.0(6) . . . . ?
N12 N11 C39 C38 175.9(5) . . . . ?
C38 C39 C40 C41 -175.2(6) . . . . ?
N10 Ce1 O3 Ce2 -153.23(18) . . . . ?
N10 Ce1 O3 C27 32.8(4) . . . . ?
N10 Ce1 O1 Ce2 154.80(15) . . . . ?
N10 Ce1 O1 C6 -31.6(4) . . . . ?
N10 Ce1 N8 N7 -172.7(3) . . . . ?
N10 Ce1 N8 C31 7.1(5) . . . . ?
N10 Ce1 N1 C2 -5.6(5) . . . . ?
N10 Ce1 N1 N2 -147.2(3) . . . . ?
N10 Ce1 O5 C58 -56.8(4) . . . . ?
N10 Ce1 O5 C61 74.9(3) . . . . ?
N10 Ce1 N11 C39 7.0(16) . . . . ?
N10 Ce1 N11 N12 -94.8(3) . . . . ?
N10 Ce1 N12 N11 81.8(3) . . . . ?
N10 Ce1 N12 C41 -19.4(16) . . . . ?
N10 Ce1 N9 C34 32(5) . . . . ?
N10 N9 C34 C35 0.3(5) . . . . ?
N10 N9 C34 C33 177.9(5) . . . . ?
N10 C36 C35 C34 -0.2(6) . . . . ?
N9 Ce1 O3 Ce2 -118.19(14) . . . . ?
N9 Ce1 O3 C27 67.8(4) . . . . ?
N9 Ce1 O1 Ce2 105.48(16) . . . . ?
N9 Ce1 O1 C6 -80.9(3) . . . . ?
N9 Ce1 N8 N7 -141.7(3) . . . . ?
N9 Ce1 N8 C31 38.1(4) . . . . ?
N9 Ce1 N1 C2 -37.1(5) . . . . ?
N9 Ce1 N1 N2 -178.8(3) . . . . ?
N9 Ce1 O5 C58 -65.3(4) . . . . ?
N9 Ce1 O5 C61 66.4(3) . . . . ?
N9 Ce1 N11 C39 3.5(16) . . . . ?
N9 Ce1 N11 N12 -98.3(3) . . . . ?
N9 Ce1 N12 N11 96.6(3) . . . . ?
N9 Ce1 N12 C41 -4.6(16) . . . . ?
N9 Ce1 N10 C36 -163(2) . . . . ?
N9 N10 C36 C35 0.3(6) . . . . ?
N9 N10 C36 C37 179.7(5) . . . . ?
N9 C34 C35 C36 -0.1(6) . . . . ?
N18 Ce3 O4 Ce2 101.69(14) . . . . ?
N18 Ce3 O4 C22 -85.4(3) . . . . ?
N18 Ce3 O2 Ce2 -98.90(15) . . . . ?
N18 Ce3 O2 C11 81.9(3) . . . . ?
N18 Ce3 N4 N3 -160.0(3) . . . . ?
N18 Ce3 N4 C15 54.0(5) . . . . ?
N18 Ce3 O6 Ce2 179.93(12) . . . . ?
N18 Ce3 O6 C63 -62.7(3) . . . . ?
N18 Ce3 O6 C66 61.0(3) . . . . ?
N18 Ce3 N15 C49 29(4) . . . . ?
N18 Ce3 N15 N16 -100.7(3) . . . . ?
N18 Ce3 N5 C18 -55.4(5) . . . . ?
N18 Ce3 N5 N6 138.4(3) . . . . ?
N18 Ce3 N16 N15 101.8(3) . . . . ?
N18 Ce3 N16 C51 7(6) . . . . ?
N18 Ce3 N17 C54 -141(4) . . . . ?
N18 N17 C54 C53 -179.3(4) . . . . ?
N18 N17 C54 C55 -0.4(5) . . . . ?
N18 C56 C55 C54 -0.1(6) . . . . ?
C36 N10 N9 Ce1 177.4(4) . . . . ?
C36 N10 N9 C34 -0.4(5) . . . . ?
N17 Ce3 O4 Ce2 138.10(15) . . . . ?
N17 Ce3 O4 C22 -49.0(4) . . . . ?
N17 Ce3 O2 Ce2 -134.33(18) . . . . ?
N17 Ce3 O2 C11 46.5(4) . . . . ?
N17 Ce3 N4 N3 168.2(3) . . . . ?
N17 Ce3 N4 C15 22.3(5) . . . . ?
N17 Ce3 O6 Ce2 -178.10(10) . . . . ?
N17 Ce3 O6 C63 -60.8(3) . . . . ?
N17 Ce3 O6 C66 63.0(3) . . . . ?
N17 Ce3 N15 C49 35(4) . . . . ?
N17 Ce3 N15 N16 -94.7(2) . . . . ?
N17 Ce3 N5 C18 -23.8(4) . . . . ?
N17 Ce3 N5 N6 170.0(3) . . . . ?
N17 Ce3 N16 N15 87.5(2) . . . . ?
N17 Ce3 N16 C51 -8(6) . . . . ?
N17 Ce3 N18 C56 88(6) . . . . ?
N17 N18 C56 C55 -0.2(6) . . . . ?
N17 N18 C56 C57 179.4(5) . . . . ?
N17 C54 C55 C56 0.3(6) . . . . ?
C56 N18 N17 Ce3 -176.3(4) . . . . ?
C56 N18 N17 C54 0.3(5) . . . . ?
C53 C54 C55 C56 179.0(5) . . . . ?
C37 C36 C35 C34 -179.5(6) . . . . ?
C33 C34 C35 C36 -177.5(5) . . . . ?
C57 C56 C55 C54 -179.6(6) . . . . ?
O7 C74 C73 C72 -32.7(11) . . . . ?
C74 O7 C71 C72 -8.6(10) . . . . ?
C71 C72 C73 C74 27.0(10) . . . . ?
C71 O7 C74 C73 25.7(10) . . . . ?
C73 C72 C71 O7 -11.9(10) . . . . ?
O8 C67 C68 C69 -9.3(12) . . . . ?
O8 C70 C69 C68 -18.8(17) . . . . ?
C67 O8 C70 C69 14.3(17) . . . . ?
C67 C68 C69 C70 16.3(14) . . . . ?
C70 O8 C67 C68 -2.3(13) . . . . ?
C62 C58 C59 C60 80(2) . . . . ?
C62 C60 C59 C58 -68(2) . . . . ?
C59 C58 C62 C60 -64(2) . . . . ?
C59 C60 C62 C58 76(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1523030'

_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_REFNR01_6c                  
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: Data is for connectivity only. 
;
_vrf_THETM01_6c                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data is for connectivity only. 
;
_vrf_PLAT201_6c                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 11 Report
RESPONSE: Data is for connectivity only. 
;
_vrf_PLAT733_6c                  
;
PROBLEM: Torsion Calc -179.0(17), Rep -179(**) ...... 9.90 s.u.-R
RESPONSE: Data is for connectivity only. 
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 H152 La6 N28 O13'
_chemical_formula_sum            'C119 H159 La6 N30 O13'
_chemical_formula_weight         3051.16
_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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   61.727(6)
_cell_length_b                   61.727(6)
_cell_length_c                   12.5925(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     41552(10)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      15.27
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction wR2(int)'
 was0.1163 before and 0.0521 after correction. The Ratio of minimum to maximum 
transmission is 0.8201. The λ/2 correction factor is not present'
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13662
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        15.290
_diffrn_reflns_theta_max         15.290
_diffrn_reflns_theta_min         0.660
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3253
_reflns_number_total             3956
_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 v8.37A (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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     755
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+1058.6670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1549
_refine_special_details          
; *Connectivity only* Crystals decomposed rapidly under air giving pale 
blue crystals/blue crystals. Despite long exposure times (+200 seconds) 
the crystals diffracted poorly in the outer sphere. Due to significant 
ligand disorder and resulting unstable refinements upon attempted modelling, 
ISOR commands were used, hydrogen atoms were also not assigned, and some 
atoms remain as isotropic. One Me2pz ligand was left at half occupancy due 
to disorder (presumably replaced by a disordered THF ligand). SQUEEZE was 
used to remove highly disordered lattice solvent.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C41
 1.51 with sigma of 0.02
 C40-C42
 2.67 with sigma of 0.02
 C56-C55
 1.51 with sigma of 0.01
 C55-C54
 1.51 with sigma of 0.01
 C54-C53
 1.51 with sigma of 0.01
 N14-C47
 2.47 with sigma of 0.02
 C47-C46
 1.47 with sigma of 0.02
 C47-C45
 2.6 with sigma of 0.02
 C43-C45
 2.6 with sigma of 0.02
 C43-N13
 2.47 with sigma of 0.02
 C43-C44
 1.47 with sigma of 0.02
 C44-C45
 1.4 with sigma of 0.02
 C44-N13
 1.3 with sigma of 0.02
 C58-C59
 1.51 with sigma of 0.01
3. Restrained planarity
 C38, C39, N12, N11, C41, C40
 with sigma of 0.1
 C42, C41, N11, N12, C39, C40, C38
 with sigma of 0.1
 C47, C43, C46, C45, C44, N13, N14
 with sigma of 0.1
 C43, C44, C45, N13, C46, N14, C47
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H37(0.5) N12(0.5) C40(0.5) H40(0.5) C39(0.5) O5(0.5) N11(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C53(0.5) H53(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C41(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 H38C(0.5) C55(0.5) H55A(0.5) H55B(0.5) C45(0.5) H45(0.5) C46(0.5) N14(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) N13(0.5) C44(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5)
6.a Riding coordinates:
 C5(H5A,H5B,H5C), C26(H26A,H26B,H26C), C31(H31A,H31B,H31C), C27(H27A,H27B,
 H27C), C48(H48A,H48B,H48C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C), C16(H16A,
 H16B,H16C), C12(H12A,H12B,H12C), C52(H52A,H52B,H52C), C22(H22A,H22B,H22C),
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C),
  C43(H43A,H43B,H43C)
6.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B), C60(H60A,
 H60B), C59(H59A,H59B), C57(H57A,H57B), C58(H58A,H58B), C56(H56A,H56B),
 C54(H54A,H54B), C55(H55A,H55B)
6.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C29(H29), C24(H24), C10(H10), C7(H7), C9(H9), C37(H37), C3(H3),
 C8(H8), C34(H34), C33(H33), C50(H50), C19(H19), C14(H14), C40(H40), C53(H53),
 C45(H45)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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_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 0.58978(2) 0.58978(2) 1.02064(9) 0.0513(6) Uani 1 1 d . U . . .
La3 La 0.56767(2) 0.45429(2) 0.91601(11) 0.0751(6) Uani 1 1 d . U . . .
La2 La 0.56698(2) 0.51973(2) 0.91791(9) 0.0474(6) Uani 1 1 d . U . . .
O1 O 0.6039(2) 0.56087(19) 0.9627(8) 0.050(3) Uani 1 1 d . U . . .
O2 O 0.5937(2) 0.50046(19) 0.9170(9) 0.055(3) Uani 1 1 d . U . . .
N7 N 0.5854(3) 0.5894(2) 1.2210(13) 0.055(4) Uani 1 1 d . U . . .
N8 N 0.6089(3) 0.5950(2) 1.1948(13) 0.060(4) Uani 1 1 d . U . . .
N2 N 0.6455(3) 0.5931(3) 0.9432(11) 0.056(4) Uani 1 1 d . U . . .
N1 N 0.6369(3) 0.6084(3) 0.9731(12) 0.067(4) Uani 1 1 d . U . . .
N4 N 0.6156(3) 0.4729(3) 0.8893(15) 0.097(5) Uani 1 1 d . U . . .
N6 N 0.5882(3) 0.6292(3) 0.9798(11) 0.066(4) Uani 1 1 d . U . . .
N5 N 0.5641(3) 0.6112(3) 0.9965(12) 0.068(4) Uani 1 1 d . U . . .
N3 N 0.6300(3) 0.4986(3) 0.8701(13) 0.078(5) Uani 1 1 d . U . . .
O4 O 0.5428(2) 0.47449(19) 0.9237(9) 0.062(3) Uani 1 1 d . U . . .
O7 O 0.5857(3) 0.5895(2) 0.8109(11) 0.088(4) Uani 1 1 d . U . . .
O3 O 0.5544(2) 0.54822(19) 0.9908(8) 0.047(3) Uani 1 1 d . U . . .
N10 N 0.5686(3) 0.5270(3) 0.7241(13) 0.059(4) Uani 1 1 d . U . . .
N9 N 0.5437(3) 0.5156(3) 0.7493(13) 0.068(4) Uani 1 1 d . U . . .
C6 C 0.6278(3) 0.5656(3) 0.9388(14) 0.047(4) Uani 1 1 d . U . . .
C36 C 0.4883(3) 0.4684(3) 1.0637(15) 0.051(5) Uani 1 1 d . U . . .
H36 H 0.4847 0.4726 1.1314 0.061 Uiso 1 1 calc R . . . .
C29 C 0.5471(4) 0.5232(4) 0.5751(19) 0.091(7) Uani 1 1 d . U . . .
H29 H 0.5433 0.5248 0.5034 0.109 Uiso 1 1 calc R . . . .
C24 C 0.6055(4) 0.5934(4) 1.3692(19) 0.079(6) Uani 1 1 d . U . . .
H24 H 0.6094 0.5943 1.4426 0.095 Uiso 1 1 calc R . . . .
C35 C 0.4699(4) 0.4578(3) 0.9878(15) 0.032(5) Uani 1 1 d . U . . .
C25 C 0.6209(4) 0.5972(3) 1.2880(18) 0.067(6) Uani 1 1 d . U . . .
C10 C 0.6234(3) 0.5326(3) 0.8134(15) 0.053(5) Uani 1 1 d . U . . .
H10 H 0.6232 0.5271 0.7429 0.064 Uiso 1 1 calc R . . . .
C23 C 0.5825(4) 0.5879(3) 1.3248(18) 0.068(6) Uani 1 1 d . U . . .
C7 C 0.6352(3) 0.5519(3) 1.0210(15) 0.053(5) Uani 1 1 d . U . . .
H7 H 0.6428 0.5601 1.0857 0.064 Uiso 1 1 calc R . . . .
C9 C 0.6313(3) 0.5297(4) 1.0043(15) 0.059(5) Uani 1 1 d . U . . .
H9 H 0.6359 0.5218 1.0573 0.071 Uiso 1 1 calc R . . . .
C5 C 0.6855(3) 0.5936(3) 0.9000(16) 0.080(7) Uani 1 1 d . U . . .
H5A H 0.6846 0.5823 0.9569 0.120 Uiso 1 1 d R . . . .
H5B H 0.7030 0.6064 0.8878 0.120 Uiso 1 1 d R . . . .
H5C H 0.6785 0.5839 0.8347 0.120 Uiso 1 1 d R . . . .
C37 C 0.5122(3) 0.4728(3) 1.0407(16) 0.052(5) Uani 1 1 d . U . . .
H37 H 0.5243 0.4793 1.0957 0.062 Uiso 0.5 1 calc R . P A 2
C3 C 0.6789(4) 0.6302(4) 0.9522(15) 0.072(6) Uani 1 1 d . U . . .
H3 H 0.6956 0.6438 0.9492 0.087 Uiso 1 1 calc R . . . .
C11 C 0.6194(4) 0.5156(4) 0.9021(16) 0.055(4) Uani 1 1 d . U . . .
C8 C 0.6272(3) 0.5559(3) 0.8289(14) 0.053(5) Uani 1 1 d . U . . .
H8 H 0.6295 0.5663 0.7694 0.063 Uiso 1 1 calc R . . . .
C34 C 0.4767(3) 0.4529(3) 0.8886(15) 0.062(6) Uani 1 1 d . U . . .
H34 H 0.4644 0.4456 0.8342 0.075 Uiso 1 1 calc R . . . .
C2 C 0.6575(4) 0.6311(4) 0.9797(17) 0.085(7) Uani 1 1 d . U . . .
C26 C 0.6480(4) 0.6041(4) 1.2843(18) 0.111(8) Uani 1 1 d . U . . .
H26A H 0.6529 0.6033 1.2110 0.166 Uiso 1 1 d R . . . .
H26B H 0.6504 0.5925 1.3287 0.166 Uiso 1 1 d R . . . .
H26C H 0.6583 0.6212 1.3114 0.166 Uiso 1 1 d R . . . .
C30 C 0.5707(4) 0.5311(3) 0.6178(18) 0.066(5) Uani 1 1 d . U . . .
C31 C 0.5950(4) 0.5416(4) 0.5612(16) 0.096(7) Uani 1 1 d . U . . .
H31A H 0.6077 0.5563 0.5998 0.143 Uiso 1 1 d R . . . .
H31B H 0.5932 0.5465 0.4893 0.143 Uiso 1 1 d R . . . .
H31C H 0.6003 0.5290 0.5570 0.143 Uiso 1 1 d R . . . .
C28 C 0.5306(5) 0.5128(5) 0.6567(19) 0.105(8) Uani 1 1 d . U . . .
C61 C 0.5608(4) 0.5807(4) 0.7678(17) 0.104(7) Uani 1 1 d . U . . .
H61A H 0.5493 0.5803 0.8236 0.125 Uiso 1 1 calc R . . . .
H61B H 0.5539 0.5638 0.7371 0.125 Uiso 1 1 calc R . . . .
C33 C 0.5011(3) 0.4584(3) 0.8682(16) 0.068(6) Uani 1 1 d . U . . .
H33 H 0.5054 0.4551 0.7999 0.082 Uiso 1 1 calc R . . . .
C32 C 0.5192(4) 0.4686(3) 0.9458(17) 0.048(4) Uani 1 1 d . U . . .
N15 N 0.5556(3) 0.4140(4) 0.8243(15) 0.109(6) Uiso 1 1 d . U . . .
N16 N 0.5356(4) 0.4189(3) 0.8125(15) 0.110(7) Uiso 1 1 d . U . . .
C50 C 0.5279(6) 0.3856(6) 0.708(3) 0.175(12) Uiso 1 1 d . U . . .
H50 H 0.5203 0.3724 0.6573 0.210 Uiso 1 1 calc R . . . .
C27 C 0.5014(4) 0.5000(6) 0.6598(17) 0.171(14) Uani 1 1 d . U . . .
H27A H 0.4940 0.4823 0.6406 0.257 Uiso 1 1 d R . . . .
H27B H 0.4960 0.5083 0.6089 0.257 Uiso 1 1 d R . . . .
H27C H 0.4960 0.5014 0.7313 0.257 Uiso 1 1 d R . . . .
C48 C 0.5679(5) 0.3825(5) 0.757(2) 0.161(11) Uiso 1 1 d . U . . .
H48A H 0.5808 0.3918 0.7041 0.242 Uiso 1 1 d R . . . .
H48B H 0.5586 0.3648 0.7375 0.242 Uiso 1 1 d R . . . .
H48C H 0.5758 0.3842 0.8268 0.242 Uiso 1 1 d R . . . .
C20 C 0.5892(5) 0.6511(5) 0.9455(17) 0.084(6) Uani 1 1 d . U . . .
C21 C 0.6129(4) 0.6735(4) 0.922(2) 0.140(10) Uani 1 1 d . U . . .
H21A H 0.6213 0.6814 0.9890 0.211 Uiso 1 1 d R . . . .
H21B H 0.6100 0.6852 0.8805 0.211 Uiso 1 1 d R . . . .
H21C H 0.6235 0.6688 0.8818 0.211 Uiso 1 1 d R . . . .
C13 C 0.6534(4) 0.5051(5) 0.836(2) 0.107(8) Uani 1 1 d . U . . .
C64 C 0.6049(5) 0.6064(5) 0.743(2) 0.143(9) Uani 1 1 d . U . . .
H64A H 0.6133 0.5984 0.7068 0.171 Uiso 1 1 calc R . . . .
H64B H 0.6175 0.6213 0.7828 0.171 Uiso 1 1 calc R . . . .
C18 C 0.5488(5) 0.6198(4) 0.9706(19) 0.098(8) Uani 1 1 d . U . . .
C63 C 0.5907(5) 0.6129(5) 0.669(2) 0.155(11) Uani 1 1 d . U . . .
H63A H 0.5965 0.6310 0.6759 0.185 Uiso 1 1 calc R . . . .
H63B H 0.5945 0.6100 0.5957 0.185 Uiso 1 1 calc R . . . .
C17 C 0.5214(4) 0.6039(4) 0.984(2) 0.158(12) Uani 1 1 d . U . . .
H17A H 0.5157 0.5869 0.9590 0.238 Uiso 1 1 d R . . . .
H17B H 0.5136 0.6114 0.9403 0.238 Uiso 1 1 d R . . . .
H17C H 0.5164 0.6034 1.0581 0.238 Uiso 1 1 d R . . . .
C16 C 0.6222(4) 0.4374(4) 0.887(3) 0.177(13) Uani 1 1 d . U . . .
H16A H 0.6072 0.4309 0.9317 0.265 Uiso 1 1 d R . . . .
H16B H 0.6350 0.4353 0.9242 0.265 Uiso 1 1 d R . . . .
H16C H 0.6180 0.4282 0.8199 0.265 Uiso 1 1 d R . . . .
C15 C 0.6316(5) 0.4645(5) 0.866(2) 0.125(9) Uani 1 1 d . U . . .
C12 C 0.6733(4) 0.5320(4) 0.817(2) 0.148(11) Uani 1 1 d . U . . .
H12A H 0.6677 0.5392 0.7607 0.221 Uiso 1 1 d R . . . .
H12B H 0.6890 0.5330 0.7950 0.221 Uiso 1 1 d R . . . .
H12C H 0.6759 0.5415 0.8825 0.221 Uiso 1 1 d R . . . .
C19 C 0.5648(5) 0.6434(4) 0.9433(17) 0.091(7) Uani 1 1 d . U . . .
H19 H 0.5590 0.6544 0.9228 0.109 Uiso 1 1 calc R . . . .
C14 C 0.6542(5) 0.4834(4) 0.834(2) 0.134(10) Uani 1 1 d . U . . .
H14 H 0.6682 0.4818 0.8134 0.161 Uiso 1 1 calc R . . . .
O6 O 0.5762(3) 0.4684(3) 0.7098(12) 0.113(5) Uani 1 1 d . U . . .
C49 C 0.5499(6) 0.3929(5) 0.764(2) 0.141(10) Uiso 1 1 d . U . . .
C52 C 0.4952(5) 0.4014(5) 0.710(2) 0.163(11) Uiso 1 1 d . U . . .
H52A H 0.4896 0.4078 0.7689 0.245 Uiso 1 1 d R . . . .
H52B H 0.4822 0.3842 0.6937 0.245 Uiso 1 1 d R . . . .
H52C H 0.4985 0.4120 0.6476 0.245 Uiso 1 1 d R . . . .
C51 C 0.5189(6) 0.4015(6) 0.741(2) 0.142(10) Uiso 1 1 d . U . . .
C4 C 0.6709(4) 0.6060(4) 0.9308(14) 0.059(6) Uani 1 1 d . U . . .
C22 C 0.5593(4) 0.5819(4) 1.3772(16) 0.105(8) Uani 1 1 d . U . . .
H22A H 0.5585 0.5972 1.3882 0.158 Uiso 1 1 d R . . . .
H22B H 0.5593 0.5745 1.4461 0.158 Uiso 1 1 d R . . . .
H22C H 0.5447 0.5699 1.3359 0.158 Uiso 1 1 d R . . . .
C1 C 0.6555(4) 0.6541(4) 1.011(2) 0.128(10) Uani 1 1 d . U . . .
H1A H 0.6523 0.6612 0.9470 0.192 Uiso 1 1 d R . . . .
H1B H 0.6712 0.6666 1.0435 0.192 Uiso 1 1 d R . . . .
H1C H 0.6418 0.6494 1.0615 0.192 Uiso 1 1 d R . . . .
C62 C 0.5644(6) 0.5992(5) 0.684(2) 0.163(11) Uani 1 1 d . U . . .
H62A H 0.5557 0.5907 0.6180 0.196 Uiso 1 1 calc R . . . .
H62B H 0.5581 0.6103 0.7081 0.196 Uiso 1 1 calc R . . . .
C60 C 0.5549(5) 0.4679(5) 0.6574(19) 0.124(9) Uiso 1 1 d . U . . .
H60A H 0.5572 0.4849 0.6491 0.149 Uiso 1 1 calc R . . . .
H60B H 0.5390 0.4570 0.6948 0.149 Uiso 1 1 calc R . . . .
C59 C 0.5566(6) 0.4567(6) 0.550(3) 0.192(13) Uiso 1 1 d D U . . .
H59A H 0.5420 0.4397 0.5408 0.231 Uiso 1 1 calc R . . . .
H59B H 0.5567 0.4673 0.4904 0.231 Uiso 1 1 calc R . . . .
C57 C 0.5939(7) 0.4626(7) 0.656(3) 0.218(16) Uiso 1 1 d . U . . .
H57A H 0.5945 0.4484 0.6897 0.261 Uiso 1 1 calc R . . . .
H57B H 0.6109 0.4773 0.6510 0.261 Uiso 1 1 calc R . . . .
C58 C 0.5803(6) 0.4555(7) 0.549(3) 0.254(19) Uiso 1 1 d D U . . .
H58A H 0.5916 0.4670 0.4937 0.305 Uiso 1 1 calc R . . . .
H58B H 0.5763 0.4383 0.5300 0.305 Uiso 1 1 calc R . . . .
N12 N 0.5287(7) 0.4818(7) 1.130(3) 0.091(11) Uiso 0.5 1 d . U P B 1
C40 C 0.5495(7) 0.4920(6) 1.295(4) 0.093(15) Uiso 0.5 1 d D U P B 1
H40 H 0.5536 0.4912 1.3668 0.112 Uiso 0.5 1 calc R . P B 1
C39 C 0.5275(10) 0.4743(9) 1.243(5) 0.136(19) Uiso 0.5 1 d . U P B 1
O5 O 0.5722(5) 0.5131(5) 1.1227(19) 0.063(8) Uiso 0.5 1 d . U P C 2
N11 N 0.5534(9) 0.5049(8) 1.128(3) 0.099(14) Uiso 0.5 1 d . U P B 1
C42 C 0.5869(7) 0.5332(6) 1.211(3) 0.074(14) Uiso 0.5 1 d D U P B 1
H42A H 0.5961 0.5393 1.2776 0.111 Uiso 0.5 1 d R . P B 1
H42B H 0.5830 0.5456 1.1823 0.111 Uiso 0.5 1 d R . P B 1
H42C H 0.5972 0.5304 1.1593 0.111 Uiso 0.5 1 d R . P B 1
C53 C 0.5773(7) 0.4958(7) 1.161(3) 0.075(13) Uiso 0.5 1 d D U P C 2
H53 H 0.5809 0.4853 1.1185 0.090 Uiso 0.5 1 calc R . P C 2
C56 C 0.5652(13) 0.5261(15) 1.219(6) 0.22(3) Uiso 0.5 1 d D U P C 2
H56A H 0.5702 0.5438 1.2063 0.260 Uiso 0.5 1 calc R . P C 2
H56B H 0.5476 0.5163 1.2436 0.260 Uiso 0.5 1 calc R . P C 2
C54 C 0.5766(14) 0.4952(12) 1.281(3) 0.22(3) Uiso 0.5 1 d D U P C 2
H54A H 0.5894 0.4919 1.3131 0.259 Uiso 0.5 1 calc R . P C 2
H54B H 0.5598 0.4837 1.3104 0.259 Uiso 0.5 1 calc R . P C 2
C41 C 0.5630(7) 0.5091(7) 1.229(6) 0.15(2) Uiso 0.5 1 d D U P B 1
C38 C 0.5027(10) 0.4485(10) 1.283(5) 0.19(3) Uiso 0.5 1 d . U P B 1
H38A H 0.4907 0.4525 1.3154 0.289 Uiso 0.5 1 d R . P B 1
H38B H 0.5074 0.4398 1.3347 0.289 Uiso 0.5 1 d R . P B 1
H38C H 0.4950 0.4377 1.2209 0.289 Uiso 0.5 1 d R . P B 1
C55 C 0.5836(14) 0.5224(12) 1.284(6) 0.23(4) Uiso 0.5 1 d D U P C 2
H55A H 0.5835 0.5275 1.3583 0.279 Uiso 0.5 1 calc R . P C 2
H55B H 0.6007 0.5329 1.2551 0.279 Uiso 0.5 1 calc R . P C 2
C45 C 0.5626(6) 0.4306(6) 1.240(3) 0.082(14) Uiso 0.5 1 d D U P D 2
H45 H 0.5644 0.4269 1.3117 0.098 Uiso 0.5 1 calc R . P D 2
C46 C 0.5440(7) 0.4292(5) 1.206(3) 0.100(16) Uiso 0.5 1 d D U P D 2
N14 N 0.5504(6) 0.4330(5) 1.089(2) 0.067(10) Uiso 0.5 1 d D U P D 2
C47 C 0.5181(7) 0.4239(8) 1.223(3) 0.20(3) Uiso 0.5 1 d D U P D 2
H47A H 0.5130 0.4183 1.2965 0.298 Uiso 0.5 1 d R . P D 2
H47B H 0.5068 0.4108 1.1740 0.298 Uiso 0.5 1 d R . P D 2
H47C H 0.5173 0.4392 1.2108 0.298 Uiso 0.5 1 d R . P D 2
N13 N 0.5696(8) 0.4426(6) 1.093(3) 0.098(13) Uiso 0.5 1 d D U P D 2
C44 C 0.5811(7) 0.4381(6) 1.166(3) 0.26(4) Uiso 0.5 1 d D U P D 2
C43 C 0.6064(7) 0.4427(12) 1.166(5) 0.48(8) Uiso 0.5 1 d D U P D 2
H43A H 0.6135 0.4475 1.2371 0.718 Uiso 0.5 1 d R . P D 2
H43B H 0.6166 0.4562 1.1156 0.718 Uiso 0.5 1 d R . P D 2
H43C H 0.6064 0.4274 1.1441 0.718 Uiso 0.5 1 d R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La2 4.0330(15) . ?
La1 O1 2.457(11) . ?
La1 N7 2.536(17) . ?
La1 N8 2.433(16) . ?
La1 N1 2.607(16) . ?
La1 N6 2.538(16) . ?
La1 N5 2.539(17) . ?
La1 O7 2.652(14) . ?
La1 O3 2.427(10) . ?
La3 La2 4.0607(17) . ?
La3 O2 2.475(11) . ?
La3 N4 2.605(17) . ?
La3 O4 2.413(12) . ?
La3 N15 2.49(2) . ?
La3 N16 2.46(2) . ?
La3 O6 2.706(16) . ?
La3 N14 2.49(3) . ?
La3 N13 2.36(4) . ?
La2 O1 2.486(10) . ?
La2 O2 2.469(10) . ?
La2 O4 2.421(10) . ?
La2 O3 2.431(11) . ?
La2 N10 2.474(16) . ?
La2 N9 2.503(16) . ?
La2 C32 3.079(18) . ?
La2 O5 2.66(2) . ?
La2 N11 2.79(4) . ?
O1 C6 1.384(18) . ?
O2 C11 1.392(18) . ?
N7 N8 1.350(17) . ?
N7 C23 1.32(2) . ?
N8 C25 1.36(2) . ?
N2 N1 1.353(17) . ?
N2 C6 1.49(2) . ?
N2 C4 1.37(2) . ?
N1 C2 1.34(2) . ?
N4 N3 1.399(19) . ?
N4 C15 1.36(2) . ?
N6 N5 1.357(18) . ?
N6 C20 1.39(2) . ?
N5 C18 1.34(2) . ?
N3 C11 1.54(2) . ?
N3 C13 1.37(2) . ?
O4 C32 1.346(19) . ?
O7 C61 1.45(2) . ?
O7 C64 1.41(2) . ?
O3 C35 1.378(18) 10_667 ?
N10 N9 1.365(17) . ?
N10 C30 1.36(2) . ?
N9 C28 1.38(2) . ?
C6 C7 1.54(2) . ?
C6 C8 1.50(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.37(2) . ?
C36 C37 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(2) . ?
C29 C28 1.36(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.33(2) . ?
C24 C23 1.40(2) . ?
C35 O3 1.378(18) 10_667 ?
C35 C34 1.40(2) . ?
C25 C26 1.51(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.47(2) . ?
C10 C8 1.35(2) . ?
C23 C22 1.45(3) . ?
C7 H7 0.9500 . ?
C7 C9 1.29(2) . ?
C9 H9 0.9500 . ?
C9 C11 1.52(2) . ?
C5 H5A 0.9801 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9799 . ?
C5 C4 1.49(2) . ?
C37 H37 0.9500 . ?
C37 C32 1.34(2) . ?
C37 N12 1.43(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.39(2) . ?
C3 C4 1.35(2) . ?
C8 H8 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.40(2) . ?
C2 C1 1.54(3) . ?
C26 H26A 0.9798 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9797 . ?
C30 C31 1.49(2) . ?
C31 H31A 0.9804 . ?
C31 H31B 0.9802 . ?
C31 H31C 0.9794 . ?
C28 C27 1.56(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.48(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.37(2) . ?
N15 N16 1.41(2) . ?
N15 C49 1.40(3) . ?
N16 C51 1.39(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.39(3) . ?
C50 C51 1.41(3) . ?
C27 H27A 0.9785 . ?
C27 H27B 0.9809 . ?
C27 H27C 0.9802 . ?
C48 H48A 0.9801 . ?
C48 H48B 0.9798 . ?
C48 H48C 0.9803 . ?
C48 C49 1.54(3) . ?
C20 C21 1.46(3) . ?
C20 C19 1.33(3) . ?
C21 H21A 0.9802 . ?
C21 H21B 0.9807 . ?
C21 H21C 0.9799 . ?
C13 C12 1.51(3) . ?
C13 C14 1.37(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C63 1.47(3) . ?
C18 C17 1.48(3) . ?
C18 C19 1.33(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.42(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9796 . ?
C16 H16B 0.9801 . ?
C16 H16C 0.9801 . ?
C16 C15 1.49(3) . ?
C15 C14 1.36(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9788 . ?
C12 H12C 0.9801 . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
O6 C60 1.46(2) . ?
O6 C57 1.47(3) . ?
C52 H52A 0.9802 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.51(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9799 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.55(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.498(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.53(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
N12 C39 1.48(5) . ?
N12 N11 1.47(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.40(6) . ?
C40 C41 1.27(5) . ?
C39 C38 1.64(7) . ?
O5 C53 1.35(4) . ?
O5 C56 1.62(8) . ?
N11 C41 1.38(7) . ?
C42 H42A 0.9802 . ?
C42 H42B 0.9798 . ?
C42 H42C 0.9804 . ?
C42 C41 1.50(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.506(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.509(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.510(11) . ?
C38 H38A 0.9797 . ?
C38 H38B 0.9801 . ?
C38 H38C 0.9802 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C46 1.19(3) . ?
C45 C44 1.371(19) . ?
C46 N14 1.51(4) . ?
C46 C47 1.48(2) . ?
N14 N13 1.03(4) . ?
C47 H47A 0.9799 . ?
C47 H47B 0.9798 . ?
C47 H47C 0.9791 . ?
N13 C44 1.28(2) . ?
C44 C43 1.441(19) . ?
C43 H43A 0.9798 . ?
C43 H43B 0.9799 . ?
C43 H43C 0.9796 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 La1 La2 35.6(2) . . ?
O1 La1 N7 111.3(4) . . ?
O1 La1 N1 61.9(4) . . ?
O1 La1 N6 146.6(4) . . ?
O1 La1 N5 152.1(4) . . ?
O1 La1 O7 76.5(4) . . ?
N7 La1 La2 109.3(3) . . ?
N7 La1 N1 108.8(5) . . ?
N7 La1 N6 99.0(4) . . ?
N7 La1 N5 91.9(5) . . ?
N7 La1 O7 168.8(5) . . ?
N8 La1 La2 108.5(3) . . ?
N8 La1 O1 92.3(4) . . ?
N8 La1 N7 31.5(4) . . ?
N8 La1 N1 77.8(5) . . ?
N8 La1 N6 107.7(5) . . ?
N8 La1 N5 115.2(5) . . ?
N8 La1 O7 159.5(5) . . ?
N1 La1 La2 96.6(4) . . ?
N1 La1 O7 81.7(5) . . ?
N6 La1 La2 143.5(3) . . ?
N6 La1 N1 95.6(5) . . ?
N6 La1 N5 31.0(4) . . ?
N6 La1 O7 75.8(4) . . ?
N5 La1 La2 123.1(4) . . ?
N5 La1 N1 126.2(5) . . ?
N5 La1 O7 78.6(4) . . ?
O7 La1 La2 72.1(3) . . ?
O3 La1 La2 33.9(3) . . ?
O3 La1 O1 69.3(3) . . ?
O3 La1 N7 96.2(4) . . ?
O3 La1 N8 113.6(4) . . ?
O3 La1 N1 130.4(4) . . ?
O3 La1 N6 122.5(5) . . ?
O3 La1 N5 93.8(5) . . ?
O3 La1 O7 78.8(4) . . ?
O2 La3 La2 34.7(2) . . ?
O2 La3 N4 63.4(4) . . ?
O2 La3 N15 148.1(5) . . ?
O2 La3 O6 74.0(4) . . ?
O2 La3 N14 117.5(7) . . ?
N4 La3 La2 97.8(4) . . ?
N4 La3 O6 74.8(5) . . ?
O4 La3 La2 32.9(3) . . ?
O4 La3 O2 67.6(3) . . ?
O4 La3 N4 130.7(5) . . ?
O4 La3 N15 125.6(5) . . ?
O4 La3 N16 92.5(5) . . ?
O4 La3 O6 86.8(4) . . ?
O4 La3 N14 91.3(7) . . ?
N15 La3 La2 147.9(4) . . ?
N15 La3 N4 95.1(6) . . ?
N15 La3 O6 77.8(5) . . ?
N15 La3 N14 92.5(8) . . ?
N16 La3 La2 118.9(5) . . ?
N16 La3 O2 142.7(5) . . ?
N16 La3 N4 123.7(6) . . ?
N16 La3 N15 33.1(5) . . ?
N16 La3 O6 73.6(5) . . ?
N16 La3 N14 93.1(9) . . ?
O6 La3 La2 77.4(3) . . ?
N14 La3 La2 107.7(6) . . ?
N14 La3 N4 115.9(9) . . ?
N14 La3 O6 166.5(8) . . ?
N13 La3 La2 109.0(8) . . ?
N13 La3 O2 104.1(9) . . ?
N13 La3 N4 92.1(11) . . ?
N13 La3 O4 105.2(9) . . ?
N13 La3 N15 99.7(9) . . ?
N13 La3 N16 111.7(10) . . ?
N13 La3 O6 166.3(10) . . ?
N13 La3 N14 24.2(9) . . ?
La1 La2 La3 153.74(4) . . ?
O1 La2 La1 35.1(2) . . ?
O1 La2 La3 123.9(2) . . ?
O1 La2 N9 118.9(4) . . ?
O1 La2 C32 160.2(5) . . ?
O1 La2 O5 79.5(6) . . ?
O1 La2 N11 95.3(10) . . ?
O2 La2 La1 124.0(3) . . ?
O2 La2 La3 34.8(2) . . ?
O2 La2 O1 90.0(4) . . ?
O2 La2 N10 96.2(4) . . ?
O2 La2 N9 115.7(4) . . ?
O2 La2 C32 92.0(4) . . ?
O2 La2 O5 76.7(7) . . ?
O2 La2 N11 90.6(7) . . ?
O4 La2 La1 155.6(3) . . ?
O4 La2 La3 32.8(3) . . ?
O4 La2 O1 153.2(4) . . ?
O4 La2 O2 67.6(4) . . ?
O4 La2 O3 126.0(4) . . ?
O4 La2 N10 100.6(4) . . ?
O4 La2 N9 85.2(4) . . ?
O4 La2 C32 24.8(4) . . ?
O4 La2 O5 81.1(6) . . ?
O4 La2 N11 71.4(9) . . ?
O3 La2 La1 33.9(3) . . ?
O3 La2 La3 152.7(3) . . ?
O3 La2 O1 68.7(4) . . ?
O3 La2 O2 152.0(4) . . ?
O3 La2 N10 103.8(4) . . ?
O3 La2 N9 91.1(4) . . ?
O3 La2 C32 102.1(4) . . ?
O3 La2 O5 81.4(6) . . ?
O3 La2 N11 74.1(6) . . ?
N10 La2 La1 99.2(3) . . ?
N10 La2 La3 99.0(3) . . ?
N10 La2 O1 96.1(4) . . ?
N10 La2 N9 31.8(4) . . ?
N10 La2 C32 103.2(5) . . ?
N10 La2 O5 171.5(7) . . ?
N10 La2 N11 166.7(10) . . ?
N9 La2 La1 104.9(3) . . ?
N9 La2 La3 100.6(3) . . ?
N9 La2 C32 77.6(5) . . ?
N9 La2 O5 156.2(7) . . ?
N9 La2 N11 135.1(10) . . ?
C32 La2 La1 134.8(4) . . ?
C32 La2 La3 57.5(4) . . ?
O5 La2 La1 81.3(5) . . ?
O5 La2 La3 77.9(5) . . ?
O5 La2 C32 81.9(7) . . ?
N11 La2 La1 86.2(8) . . ?
N11 La2 La3 80.2(6) . . ?
N11 La2 C32 65.0(10) . . ?
La1 O1 La2 109.4(4) . . ?
C6 O1 La1 129.6(10) . . ?
C6 O1 La2 120.3(10) . . ?
La2 O2 La3 110.4(4) . . ?
C11 O2 La3 129.7(10) . . ?
C11 O2 La2 119.1(10) . . ?
N8 N7 La1 70.1(10) . . ?
C23 N7 La1 177.0(14) . . ?
C23 N7 N8 110.6(19) . . ?
N7 N8 La1 78.5(11) . . ?
N7 N8 C25 106.1(19) . . ?
C25 N8 La1 174.7(15) . . ?
N1 N2 C6 119.1(16) . . ?
N1 N2 C4 111.1(17) . . ?
C4 N2 C6 129.5(17) . . ?
N2 N1 La1 119.8(12) . . ?
C2 N1 La1 135.5(15) . . ?
C2 N1 N2 104.3(17) . . ?
N3 N4 La3 117.4(12) . . ?
C15 N4 La3 137.9(16) . . ?
C15 N4 N3 103.2(19) . . ?
N5 N6 La1 74.5(10) . . ?
N5 N6 C20 109.9(19) . . ?
C20 N6 La1 172.4(14) . . ?
N6 N5 La1 74.5(11) . . ?
C18 N5 La1 170.4(15) . . ?
C18 N5 N6 110(2) . . ?
N4 N3 C11 118.8(16) . . ?
C13 N3 N4 111.5(19) . . ?
C13 N3 C11 129.2(19) . . ?
La3 O4 La2 114.3(5) . . ?
C32 O4 La3 138.8(10) . . ?
C32 O4 La2 106.1(9) . . ?
C61 O7 La1 117.0(12) . . ?
C64 O7 La1 123.6(15) . . ?
C64 O7 C61 113.1(18) . . ?
La1 O3 La2 112.2(4) . . ?
C35 O3 La1 122.5(9) 10_667 . ?
C35 O3 La2 125.2(9) 10_667 . ?
N9 N10 La2 75.2(10) . . ?
C30 N10 La2 176.7(15) . . ?
C30 N10 N9 107.8(17) . . ?
N10 N9 La2 72.9(10) . . ?
N10 N9 C28 107.8(18) . . ?
C28 N9 La2 178.9(19) . . ?
O1 C6 N2 109.4(15) . . ?
O1 C6 C7 108.2(14) . . ?
O1 C6 C8 107.7(14) . . ?
N2 C6 C7 110.5(15) . . ?
N2 C6 C8 110.3(15) . . ?
C8 C6 C7 110.6(16) . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 120(2) . . ?
C37 C36 H36 120.2 . . ?
C30 C29 H29 126.9 . . ?
C28 C29 H29 126.9 . . ?
C28 C29 C30 106(2) . . ?
C25 C24 H24 126.8 . . ?
C25 C24 C23 106(2) . . ?
C23 C24 H24 126.8 . . ?
O3 C35 C34 121.3(17) 10_667 . ?
C36 C35 O3 121.5(18) . 10_667 ?
C36 C35 C34 117.3(19) . . ?
N8 C25 C26 118(2) . . ?
C24 C25 N8 110(2) . . ?
C24 C25 C26 132(2) . . ?
C11 C10 H10 119.0 . . ?
C8 C10 H10 119.0 . . ?
C8 C10 C11 121.9(19) . . ?
N7 C23 C24 107(2) . . ?
N7 C23 C22 124(2) . . ?
C24 C23 C22 129(2) . . ?
C6 C7 H7 119.1 . . ?
C9 C7 C6 121.8(19) . . ?
C9 C7 H7 119.1 . . ?
C7 C9 H9 119.1 . . ?
C7 C9 C11 121.8(19) . . ?
C11 C9 H9 119.1 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 H5C 109.3 . . ?
C36 C37 H37 117.9 . . ?
C36 C37 N12 113(2) . . ?
C32 C37 C36 124(2) . . ?
C32 C37 H37 117.9 . . ?
C32 C37 N12 123(2) . . ?
C2 C3 H3 127.3 . . ?
C4 C3 H3 127.3 . . ?
C4 C3 C2 105(2) . . ?
O2 C11 N3 107.8(15) . . ?
O2 C11 C10 108.1(15) . . ?
O2 C11 C9 109.4(15) . . ?
C10 C11 N3 108.1(16) . . ?
C10 C11 C9 112.1(17) . . ?
C9 C11 N3 111.1(15) . . ?
C6 C8 H8 119.5 . . ?
C10 C8 C6 121.1(18) . . ?
C10 C8 H8 119.5 . . ?
C35 C34 H34 119.5 . . ?
C33 C34 C35 121.0(19) . . ?
C33 C34 H34 119.5 . . ?
N1 C2 C3 112(2) . . ?
N1 C2 C1 120.3(19) . . ?
C3 C2 C1 128(2) . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 H26C 109.3 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N10 C30 C29 109(2) . . ?
N10 C30 C31 123(2) . . ?
C29 C30 C31 128(2) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 H31C 110.0 . . ?
H31A C31 H31B 109.4 . . ?
H31A C31 H31C 109.4 . . ?
H31B C31 H31C 109.5 . . ?
N9 C28 C27 120(2) . . ?
C29 C28 N9 109(2) . . ?
C29 C28 C27 131(2) . . ?
O7 C61 H61A 110.8 . . ?
O7 C61 H61B 110.8 . . ?
O7 C61 C62 105(2) . . ?
H61A C61 H61B 108.9 . . ?
C62 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 121(2) . . ?
C32 C33 H33 119.6 . . ?
O4 C32 La2 49.1(8) . . ?
O4 C32 C33 120(2) . . ?
C37 C32 La2 98.0(12) . . ?
C37 C32 O4 123(2) . . ?
C37 C32 C33 117(2) . . ?
C33 C32 La2 121.9(13) . . ?
N16 N15 La3 72.3(12) . . ?
C49 N15 La3 174.1(18) . . ?
C49 N15 N16 108(2) . . ?
N15 N16 La3 74.6(12) . . ?
C51 N16 La3 171.1(18) . . ?
C51 N16 N15 107(2) . . ?
C49 C50 H50 126.7 . . ?
C49 C50 C51 107(3) . . ?
C51 C50 H50 126.7 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.3 . . ?
C28 C27 H27C 109.7 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.4 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.6 . . ?
C49 C48 H48C 109.5 . . ?
N6 C20 C21 121(2) . . ?
C19 C20 N6 100(2) . . ?
C19 C20 C21 139(3) . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 H21C 109.2 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.4 . . ?
H21B C21 H21C 109.5 . . ?
N3 C13 C12 122(2) . . ?
C14 C13 N3 106(2) . . ?
C14 C13 C12 132(2) . . ?
O7 C64 H64A 111.6 . . ?
O7 C64 H64B 111.6 . . ?
O7 C64 C63 101(2) . . ?
H64A C64 H64B 109.4 . . ?
C63 C64 H64A 111.6 . . ?
C63 C64 H64B 111.6 . . ?
N5 C18 C17 121(2) . . ?
C19 C18 N5 102(2) . . ?
C19 C18 C17 137(2) . . ?
C64 C63 H63A 108.7 . . ?
C64 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C62 C63 C64 114(3) . . ?
C62 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 106.8 . . ?
C18 C17 H17C 111.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.4 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 110.0 . . ?
C15 C16 H16C 109.7 . . ?
N4 C15 C16 116(2) . . ?
C14 C15 N4 111(2) . . ?
C14 C15 C16 132(2) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 110.1 . . ?
C13 C12 H12C 108.8 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C19 C18 118(3) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C13 C14 H14 125.8 . . ?
C15 C14 C13 108(3) . . ?
C15 C14 H14 125.8 . . ?
C60 O6 La3 113.5(13) . . ?
C60 O6 C57 124(2) . . ?
C57 O6 La3 114.2(18) . . ?
N15 C49 C48 121(3) . . ?
C50 C49 N15 109(3) . . ?
C50 C49 C48 129(3) . . ?
H52A C52 H52B 109.4 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 109.1 . . ?
C51 C52 H52C 109.1 . . ?
N16 C51 C50 110(3) . . ?
N16 C51 C52 121(3) . . ?
C50 C51 C52 130(3) . . ?
N2 C4 C5 122.6(18) . . ?
C3 C4 N2 107(2) . . ?
C3 C4 C5 129.9(19) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 107.0 . . ?
C23 C22 H22C 111.6 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 108.9 . . ?
C2 C1 H1C 110.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C61 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
C63 C62 C61 104(2) . . ?
C63 C62 H62A 111.0 . . ?
C63 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
O6 C60 H60A 112.1 . . ?
O6 C60 H60B 112.1 . . ?
O6 C60 C59 98(2) . . ?
H60A C60 H60B 109.8 . . ?
C59 C60 H60A 112.1 . . ?
C59 C60 H60B 112.1 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
H59A C59 H59B 108.4 . . ?
C58 C59 C60 108(3) . . ?
C58 C59 H59A 110.1 . . ?
C58 C59 H59B 110.1 . . ?
O6 C57 H57A 112.5 . . ?
O6 C57 H57B 112.5 . . ?
O6 C57 C58 96(3) . . ?
H57A C57 H57B 110.0 . . ?
C58 C57 H57A 112.5 . . ?
C58 C57 H57B 112.5 . . ?
C59 C58 C57 113(3) . . ?
C59 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C57 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C37 N12 C39 136(4) . . ?
C37 N12 N11 123(3) . . ?
N11 N12 C39 101(4) . . ?
C39 C40 H40 125.6 . . ?
C41 C40 H40 125.6 . . ?
C41 C40 C39 109(5) . . ?
N12 C39 C38 118(5) . . ?
C40 C39 N12 109(5) . . ?
C40 C39 C38 133(5) . . ?
C53 O5 La2 124(2) . . ?
C53 O5 C56 110(3) . . ?
C56 O5 La2 124(3) . . ?
N12 N11 La2 109(3) . . ?
C41 N11 La2 142(3) . . ?
C41 N11 N12 108(4) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 H42C 109.5 . . ?
O5 C53 H53 124.3 . . ?
O5 C53 C54 111(4) . . ?
C54 C53 H53 124.3 . . ?
O5 C56 H56A 114.4 . . ?
O5 C56 H56B 114.4 . . ?
H56A C56 H56B 111.5 . . ?
C55 C56 O5 86(5) . . ?
C55 C56 H56A 114.4 . . ?
C55 C56 H56B 114.4 . . ?
C53 C54 H54A 113.6 . . ?
C53 C54 H54B 113.6 . . ?
C53 C54 C55 90(4) . . ?
H54A C54 H54B 110.8 . . ?
C55 C54 H54A 113.6 . . ?
C55 C54 H54B 113.6 . . ?
C40 C41 N11 114(4) . . ?
C40 C41 C42 147(6) . . ?
N11 C41 C42 99(5) . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 110.1 . . ?
C39 C38 H38C 108.3 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C56 C55 C54 110(6) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C46 C45 H45 123.4 . . ?
C46 C45 C44 113(4) . . ?
C44 C45 H45 123.4 . . ?
C45 C46 N14 100(3) . . ?
C45 C46 C47 150(4) . . ?
C47 C46 N14 110(2) . . ?
C46 N14 La3 161(2) . . ?
N13 N14 La3 71(3) . . ?
N13 N14 C46 101(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.4 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N14 N13 La3 85(3) . . ?
N14 N13 C44 121(4) . . ?
C44 N13 La3 150(3) . . ?
C45 C44 C43 135(3) . . ?
N13 C44 C45 96(3) . . ?
N13 C44 C43 129(3) . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.6 . . ?
C44 C43 H43C 109.3 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 O1 C6 N2 -5.3(19) . . . . ?
La1 O1 C6 C7 115.1(13) . . . . ?
La1 O1 C6 C8 -125.2(13) . . . . ?
La1 N7 N8 C25 -177.2(13) . . . . ?
La1 N1 C2 C3 174.0(13) . . . . ?
La1 N1 C2 C1 -8(3) . . . . ?
La1 N6 N5 C18 -171.1(16) . . . . ?
La1 O7 C61 C62 134.9(17) . . . . ?
La1 O7 C64 C63 -136.9(17) . . . . ?
La3 O2 C11 N3 7(2) . . . . ?
La3 O2 C11 C10 123.3(14) . . . . ?
La3 O2 C11 C9 -114.3(14) . . . . ?
La3 N4 N3 C11 20(2) . . . . ?
La3 N4 N3 C13 -167.1(15) . . . . ?
La3 N4 C15 C16 -20(4) . . . . ?
La3 N4 C15 C14 163.3(19) . . . . ?
La3 O4 C32 La2 168(2) . . . . ?
La3 O4 C32 C37 98(2) . . . . ?
La3 O4 C32 C33 -84(2) . . . . ?
La3 N15 N16 C51 170.8(18) . . . . ?
La3 O6 C60 C59 -138.9(16) . . . . ?
La3 O6 C57 C58 142(2) . . . . ?
La3 N14 N13 C44 -164(4) . . . . ?
La3 N13 C44 C45 -175(5) . . . . ?
La3 N13 C44 C43 11(6) . . . . ?
La2 O1 C6 N2 163.3(9) . . . . ?
La2 O1 C6 C7 -76.2(16) . . . . ?
La2 O1 C6 C8 43.4(17) . . . . ?
La2 O2 C11 N3 -162.5(10) . . . . ?
La2 O2 C11 C10 -45.8(18) . . . . ?
La2 O2 C11 C9 76.6(17) . . . . ?
La2 O4 C32 C37 -69.9(18) . . . . ?
La2 O4 C32 C33 108.0(15) . . . . ?
La2 N10 N9 C28 -179(100) . . . . ?
La2 O5 C53 C54 -175(3) . . . . ?
La2 O5 C56 C55 -156(4) . . . . ?
La2 N11 C41 C40 -162(3) . . . . ?
La2 N11 C41 C42 16(3) . . . . ?
O1 C6 C7 C9 92(2) . . . . ?
O1 C6 C8 C10 -93.3(19) . . . . ?
N7 N8 C25 C24 -1(2) . . . . ?
N7 N8 C25 C26 -178.4(16) . . . . ?
N8 N7 C23 C24 1(2) . . . . ?
N8 N7 C23 C22 -179.4(17) . . . . ?
N2 N1 C2 C3 1(2) . . . . ?
N2 N1 C2 C1 179.4(19) . . . . ?
N2 C6 C7 C9 -148.0(17) . . . . ?
N2 C6 C8 C10 147.3(16) . . . . ?
N1 N2 C6 O1 3(2) . . . . ?
N1 N2 C6 C7 -115.9(17) . . . . ?
N1 N2 C6 C8 121.5(16) . . . . ?
N1 N2 C4 C5 178.9(16) . . . . ?
N1 N2 C4 C3 0(2) . . . . ?
N4 N3 C11 O2 -17(2) . . . . ?
N4 N3 C11 C10 -133.9(17) . . . . ?
N4 N3 C11 C9 102.6(19) . . . . ?
N4 N3 C13 C12 -176(2) . . . . ?
N4 N3 C13 C14 -1(3) . . . . ?
N4 C15 C14 C13 0(3) . . . . ?
N6 N5 C18 C17 -179(2) . . . . ?
N6 N5 C18 C19 -3(2) . . . . ?
N6 C20 C19 C18 -1(3) . . . . ?
N5 N6 C20 C21 179.6(19) . . . . ?
N5 N6 C20 C19 -1(2) . . . . ?
N5 C18 C19 C20 2(3) . . . . ?
N3 N4 C15 C16 176(2) . . . . ?
N3 N4 C15 C14 -1(3) . . . . ?
N3 C13 C14 C15 0(3) . . . . ?
O7 C61 C62 C63 13(3) . . . . ?
O7 C64 C63 C62 -5(4) . . . . ?
O3 C35 C34 C33 -178.3(15) 10_667 . . . ?
N10 N9 C28 C29 -2(2) . . . . ?
N10 N9 C28 C27 180(2) . . . . ?
N9 N10 C30 C29 3(2) . . . . ?
N9 N10 C30 C31 -175.4(17) . . . . ?
C6 N2 N1 La1 -0.4(19) . . . . ?
C6 N2 N1 C2 173.8(16) . . . . ?
C6 N2 C4 C5 5(3) . . . . ?
C6 N2 C4 C3 -173.9(17) . . . . ?
C6 C7 C9 C11 1(3) . . . . ?
C36 C35 C34 C33 0(3) . . . . ?
C36 C37 C32 La2 130.0(16) . . . . ?
C36 C37 C32 O4 175.8(16) . . . . ?
C36 C37 C32 C33 -2(3) . . . . ?
C36 C37 N12 C39 49(4) . . . . ?
C36 C37 N12 N11 -127(2) . . . . ?
C35 C36 C37 C32 3(3) . . . . ?
C35 C36 C37 N12 -175(2) . . . . ?
C35 C34 C33 C32 1(3) . . . . ?
C25 C24 C23 N7 -2(2) . . . . ?
C25 C24 C23 C22 179(2) . . . . ?
C23 N7 N8 La1 176.9(13) . . . . ?
C23 N7 N8 C25 -0.3(19) . . . . ?
C23 C24 C25 N8 2(2) . . . . ?
C23 C24 C25 C26 179(2) . . . . ?
C7 C6 C8 C10 25(2) . . . . ?
C7 C9 C11 O2 -95(2) . . . . ?
C7 C9 C11 N3 146.5(17) . . . . ?
C7 C9 C11 C10 25(2) . . . . ?
C37 C36 C35 O3 176.3(14) . . . 10_667 ?
C37 C36 C35 C34 -2(2) . . . . ?
C37 N12 C39 C40 -176(3) . . . . ?
C37 N12 C39 C38 5(3) . . . . ?
C37 N12 N11 La2 -15(3) . . . . ?
C37 N12 N11 C41 174(3) . . . . ?
C11 N3 C13 C12 -4(4) . . . . ?
C11 N3 C13 C14 171(2) . . . . ?
C11 C10 C8 C6 1(3) . . . . ?
C8 C6 C7 C9 -26(2) . . . . ?
C8 C10 C11 O2 94.7(19) . . . . ?
C8 C10 C11 N3 -148.8(16) . . . . ?
C8 C10 C11 C9 -26(2) . . . . ?
C34 C33 C32 La2 -120.2(18) . . . . ?
C34 C33 C32 O4 -178.1(16) . . . . ?
C34 C33 C32 C37 0(3) . . . . ?
C2 C3 C4 N2 1(2) . . . . ?
C2 C3 C4 C5 -178(2) . . . . ?
C30 N10 N9 La2 178.7(13) . . . . ?
C30 N10 N9 C28 0(2) . . . . ?
C30 C29 C28 N9 4(3) . . . . ?
C30 C29 C28 C27 -178(3) . . . . ?
C28 C29 C30 N10 -4(2) . . . . ?
C28 C29 C30 C31 174(2) . . . . ?
C61 O7 C64 C63 14(3) . . . . ?
C32 C37 N12 C39 -130(3) . . . . ?
C32 C37 N12 N11 55(3) . . . . ?
N15 N16 C51 C50 0(3) . . . . ?
N15 N16 C51 C52 180(2) . . . . ?
N16 N15 C49 C50 4(3) . . . . ?
N16 N15 C49 C48 179(2) . . . . ?
C20 N6 N5 La1 173.6(14) . . . . ?
C20 N6 N5 C18 3(2) . . . . ?
C21 C20 C19 C18 178(3) . . . . ?
C13 N3 C11 O2 172(2) . . . . ?
C13 N3 C11 C10 55(3) . . . . ?
C13 N3 C11 C9 -69(3) . . . . ?
C64 O7 C61 C62 -18(3) . . . . ?
C64 C63 C62 C61 -6(4) . . . . ?
C17 C18 C19 C20 177(3) . . . . ?
C16 C15 C14 C13 -175(3) . . . . ?
C15 N4 N3 C11 -171.6(18) . . . . ?
C15 N4 N3 C13 1(2) . . . . ?
C12 C13 C14 C15 174(3) . . . . ?
O6 C60 C59 C58 -8(3) . . . . ?
O6 C57 C58 C59 -2(4) . . . . ?
C49 N15 N16 La3 -173.8(18) . . . . ?
C49 N15 N16 C51 -3(3) . . . . ?
C49 C50 C51 N16 2(4) . . . . ?
C49 C50 C51 C52 -177(3) . . . . ?
C51 C50 C49 N15 -4(4) . . . . ?
C51 C50 C49 C48 -179(3) . . . . ?
C4 N2 N1 La1 -174.6(11) . . . . ?
C4 N2 N1 C2 0(2) . . . . ?
C4 N2 C6 O1 176.2(16) . . . . ?
C4 N2 C6 C7 57(2) . . . . ?
C4 N2 C6 C8 -65(2) . . . . ?
C4 C3 C2 N1 -2(2) . . . . ?
C4 C3 C2 C1 -180(2) . . . . ?
C60 O6 C57 C58 -4(4) . . . . ?
C60 C59 C58 C57 7(5) . . . . ?
C57 O6 C60 C59 7(3) . . . . ?
N12 C37 C32 La2 -52(2) . . . . ?
N12 C37 C32 O4 -6(3) . . . . ?
N12 C37 C32 C33 176(2) . . . . ?
N12 N11 C41 C40 4(3) . . . . ?
N12 N11 C41 C42 -178.1(14) . . . . ?
C39 N12 N11 La2 168.5(16) . . . . ?
C39 N12 N11 C41 -2.4(19) . . . . ?
C39 C40 C41 N11 -4(3) . . . . ?
C39 C40 C41 C42 -180(100) . . . . ?
O5 C53 C54 C55 -27(6) . . . . ?
O5 C56 C55 C54 -55(7) . . . . ?
N11 N12 C39 C40 0(2) . . . . ?
N11 N12 C39 C38 -179.2(13) . . . . ?
C53 O5 C56 C55 33(5) . . . . ?
C53 C54 C55 C56 55(8) . . . . ?
C56 O5 C53 C54 -4(6) . . . . ?
C41 C40 C39 N12 2(2) . . . . ?
C41 C40 C39 C38 -178.6(15) . . . . ?
C45 C46 N14 La3 -86(7) . . . . ?
C45 C46 N14 N13 -24(4) . . . . ?
C46 C45 C44 N13 6(3) . . . . ?
C46 C45 C44 C43 180(100) . . . . ?
C46 N14 N13 La3 -162.0(18) . . . . ?
C46 N14 N13 C44 34(4) . . . . ?
N14 N13 C44 C45 -29(5) . . . . ?
N14 N13 C44 C43 157(3) . . . . ?
C47 C46 N14 La3 98(7) . . . . ?
C47 C46 N14 N13 160(3) . . . . ?
C44 C45 C46 N14 8(3) . . . . ?
C44 C45 C46 C47 -179(100) . . . . ?


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.003 5434 1372 ' '
2 0.005 0.365 0.513 13 0 ' '
3 -0.005 0.635 0.487 13 1 ' '
4 0.027 0.328 0.847 14 0 ' '
5 0.032 0.693 0.820 14 0 ' '
6 0.333 0.667 0.628 5435 1372 ' '
7 0.302 0.973 0.847 14 1 ' '
8 0.307 0.338 0.820 14 1 ' '
9 0.328 0.302 0.153 14 1 ' '
10 0.338 0.032 0.180 14 0 ' '
11 0.360 0.995 0.513 13 0 ' '
12 0.365 0.360 0.486 13 0 ' '
13 0.667 0.333 0.295 5435 1372 ' '
14 0.635 0.640 0.513 13 1 ' '
15 0.640 0.005 0.486 13 1 ' '
16 0.662 0.968 0.820 14 1 ' '
17 0.672 0.698 0.847 14 0 ' '
18 0.693 0.662 0.180 14 0 ' '
19 0.698 0.027 0.153 14 0 ' '
20 0.968 0.307 0.180 14 1 ' '
21 0.973 0.672 0.153 14 1 ' '
_platon_squeeze_details          TITL
#148
# Note: Atoms in Void as Cxxx and Qxxx all others

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_5aLa
_database_code_depnum_ccdc_archive 'CCDC 1523029'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H87 La3 N18 O6, 2(C4 H8 O)'
_chemical_formula_sum            'C73 H103 La3 N18 O8'
_chemical_formula_weight         1777.46
_chemical_absolute_configuration ad
_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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   16.3220(6)
_cell_length_b                   20.2156(6)
_cell_length_c                   23.5719(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7777.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.802
_cell_measurement_theta_min      2.357
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0456 before and 0.0409 after correction. The Ratio of minimum to maximum transmission is 0.9334. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58920
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.33
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_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                15714
_reflns_number_total             18196
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         18196
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0186P)²+1.6780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          
'Disordered THF lattice solvents disordered over several positions, modelled to one position and constrained with ISOR and DFIX commands.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68-C69
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C68) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H58A(0.5) H58B(0.5) H58C(0.5) H58D(0.5) H60A(0.5) H60B(0.5)
 H60C(0.5) H60D(0.5) C59B(0.5) H59A(0.5) H59B(0.5) C59(0.5) H59C(0.5) H59D(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B), C61(H61A,H61B), C65(H65A,H65B), C63(H63A,H63B), C58(H58A,
 H58B), C58(H58C,H58D), C64(H64A,H64B), C60(H60A,H60B), C60(H60C,H60D),
 C70(H70A,H70B), C73(H73A,H73B), C69(H69A,H69B), C68(H68A,H68B), C66(H66A,H66B),
  C67(H67A,H67B), C72(H72A,H72B), C71(H71A,H71B), C59B(H59A,H59B), C59(H59C,
 H59D)
5.b Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C24(H24), C30(H30), C26(H26), C7(H7), C10(H10), C13(H13), C8(H8),
 C23(H23), C18(H18), C55(H55), C25(H25), C50(H50), C45(H45), C35(H35), C3(H3),
 C40(H40)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C57(H57A,H57B,
 H57C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C32(H32A,H32B,H32C), C5(H5A,H5B,H5C), C33(H33A,H33B,H33C),
 C43(H43A,H43B,H43C), C52(H52A,H52B,H52C), C28(H28A,H28B,H28C), C53(H53A,H53B,
 H53C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
_atom_site_refinement_flags_adp
La2 La 0.753862(11) 0.191170(9) 0.215001(8) 0.01539(4) Uani 1 d . . . .
La3 La 0.555635(11) 0.301419(10) 0.184595(8) 0.01720(4) Uani 1 d . . . .
La1 La 0.928521(11) 0.203718(10) 0.334985(8) 0.01774(5) Uani 1 d . . . .
O2 O 0.70524(12) 0.29549(11) 0.17302(9) 0.0188(5) Uani 1 d . . . .
O4 O 0.61666(13) 0.21788(11) 0.24826(9) 0.0193(5) Uani 1 d . . . .
C27 C 0.58237(18) 0.18947(17) 0.29668(13) 0.0173(7) Uani 1 d . . . .
O1 O 0.87833(13) 0.25017(11) 0.24312(9) 0.0179(5) Uani 1 d . . . .
O6 O 0.62319(14) 0.18512(12) 0.13164(9) 0.0233(5) Uani 1 d . . . .
N6 N 0.49184(15) 0.19569(15) 0.29290(11) 0.0196(6) Uani 1 d . . . .
N11 N 0.91025(17) 0.30882(16) 0.38900(12) 0.0275(7) Uani 1 d . . . .
N2 N 0.99589(15) 0.31371(14) 0.22573(12) 0.0211(7) Uani 1 d . . . .
N7 N 0.77367(16) 0.11377(14) 0.40041(12) 0.0185(6) Uani 1 d . . . .
O3 O 0.78641(13) 0.16975(11) 0.31376(10) 0.0187(5) Uani 1 d . . . .
N1 N 1.02526(16) 0.28778(14) 0.27538(12) 0.0218(7) Uani 1 d . . . .
O5 O 0.92893(16) 0.11557(12) 0.25100(10) 0.0295(6) Uani 1 d C . . .
N5 N 0.45594(16) 0.22086(14) 0.24534(12) 0.0211(7) Uani 1 d . . . .
N14 N 0.74992(18) 0.07317(13) 0.18520(12) 0.0224(6) Uani 1 d . . . .
N17 N 0.42958(18) 0.33315(14) 0.12924(12) 0.0243(7) Uani 1 d . . . .
C9 C 0.82910(18) 0.30592(17) 0.12297(13) 0.0183(7) Uani 1 d . . . .
H9 H 0.8235 0.2953 0.0839 0.022 Uiso 1 calc . . R .
C21 C 0.7601(2) 0.34242(15) 0.15308(14) 0.0165(7) Uani 1 d . . . .
C24 C 0.68126(19) 0.20653(17) 0.37508(14) 0.0193(7) Uani 1 d . . . .
H24 H 0.6994 0.2294 0.4080 0.023 Uiso 1 calc . . R .
C30 C 0.36053(19) 0.1934(2) 0.30947(15) 0.0286(8) Uani 1 d . . . .
H30 H 0.3085 0.1871 0.3267 0.034 Uiso 1 calc . . R .
N10 N 1.04492(17) 0.18088(14) 0.39925(12) 0.0243(7) Uani 1 d . . . .
N8 N 0.85657(16) 0.10361(14) 0.39600(12) 0.0198(6) Uani 1 d . . . .
N16 N 0.55959(18) 0.40889(14) 0.23693(12) 0.0248(7) Uani 1 d . . . .
N4 N 0.63308(17) 0.38734(14) 0.11128(12) 0.0205(7) Uani 1 d . . . .
C12 C 0.7487(2) 0.43772(16) 0.08158(14) 0.0227(8) Uani 1 d . . . .
C14 C 0.6129(2) 0.43891(18) 0.07905(15) 0.0236(8) Uani 1 d . . . .
N13 N 0.79392(17) 0.10423(15) 0.14271(12) 0.0231(7) Uani 1 d . . . .
C17 C 0.8754(2) 0.06670(17) 0.44166(15) 0.0234(8) Uani 1 d . . . .
C6 C 0.90690(17) 0.30432(18) 0.21251(14) 0.0178(7) Uani 1 d . . . .
C46 C 0.7472(2) 0.00816(15) 0.17362(15) 0.0226(8) Uani 1 d . . . .
N3 N 0.71713(16) 0.38716(14) 0.11191(12) 0.0193(6) Uani 1 d . . . .
C26 C 0.6064(2) 0.11710(16) 0.29791(14) 0.0185(8) Uani 1 d . . . .
H26 H 0.5724 0.0853 0.2799 0.022 Uiso 1 calc . . R .
C51 C 0.5597(2) 0.46830(17) 0.26097(16) 0.0272(8) Uani 1 d . . . .
N9 N 1.06665(18) 0.14508(14) 0.35153(12) 0.0239(7) Uani 1 d . . . .
C31 C 0.4354(2) 0.17839(16) 0.33269(15) 0.0245(8) Uani 1 d . . . .
C19 C 0.7415(2) 0.08487(16) 0.44693(14) 0.0225(8) Uani 1 d . . . .
N12 N 0.87285(18) 0.26056(15) 0.42089(13) 0.0252(7) Uani 1 d . . . .
C7 C 0.89641(19) 0.28879(16) 0.14995(14) 0.0189(8) Uani 1 d . . . .
H7 H 0.9388 0.2665 0.1301 0.023 Uiso 1 calc . . R .
C62 C 0.6468(2) 0.1957(2) 0.07291(14) 0.0347(9) Uani 1 d . . . .
H62A H 0.7061 0.2055 0.0705 0.042 Uiso 1 calc . . R .
H62B H 0.6163 0.2337 0.0569 0.042 Uiso 1 calc . . R .
C10 C 0.79178(19) 0.38257(16) 0.20226(14) 0.0184(8) Uani 1 d . . . .
H10 H 0.7628 0.4210 0.2140 0.022 Uiso 1 calc . . R .
N18 N 0.45508(18) 0.27506(14) 0.10425(13) 0.0257(7) Uani 1 d . . . .
C1 C 1.1527(2) 0.2966(2) 0.33145(16) 0.0372(10) Uani 1 d . . . .
H1A H 1.1280 0.3152 0.3658 0.056 Uiso 1 calc . . GR .
H1B H 1.2074 0.3154 0.3260 0.056 Uiso 1 calc . . GR .
H1C H 1.1569 0.2484 0.3354 0.056 Uiso 1 calc . . GR .
C13 C 0.6828(2) 0.47168(18) 0.05968(15) 0.0255(8) Uani 1 d . . . .
H13 H 0.6845 0.5098 0.0361 0.031 Uiso 1 calc . . R .
C8 C 0.8598(2) 0.36499(17) 0.22946(15) 0.0199(8) Uani 1 d . . . .
H8 H 0.8789 0.3913 0.2601 0.024 Uiso 1 calc . . R .
C23 C 0.67450(19) 0.09771(17) 0.32387(13) 0.0194(8) Uani 1 d . . . .
H23 H 0.6890 0.0522 0.3242 0.023 Uiso 1 calc . . R .
N15 N 0.51821(17) 0.36539(14) 0.27248(12) 0.0239(7) Uani 1 d . . . .
C18 C 0.8060(2) 0.05455(18) 0.47431(15) 0.0258(9) Uani 1 d . . . .
H18 H 0.8036 0.0302 0.5087 0.031 Uiso 1 calc . . R .
C55 C 0.3381(2) 0.3058(2) 0.06293(15) 0.0322(9) Uani 1 d . . . .
H55 H 0.2916 0.3069 0.0387 0.039 Uiso 1 calc . . R .
C44 C 0.8174(2) 0.05737(19) 0.10556(16) 0.0268(9) Uani 1 d . . . .
C25 C 0.6143(2) 0.22578(16) 0.34856(14) 0.0197(8) Uani 1 d . . . .
H25 H 0.5852 0.2633 0.3622 0.024 Uiso 1 calc . . R .
C41 C 0.8589(2) 0.28462(19) 0.47307(15) 0.0297(9) Uani 1 d . . . .
C22 C 0.7291(2) 0.14787(16) 0.35299(14) 0.0184(8) Uani 1 d . . . .
C54 C 0.3590(2) 0.35185(19) 0.10451(17) 0.0292(9) Uani 1 d . . . .
C61 C 0.9914(2) 0.1259(2) 0.20878(18) 0.0363(10) Uani 1 d C . . .
H61A H 1.0366 0.1528 0.2246 0.044 Uiso 1 calc . . R .
H61B H 0.9683 0.1494 0.1756 0.044 Uiso 1 calc . . R .
C34 C 1.1406(2) 0.11759(18) 0.36175(17) 0.0266(9) Uani 1 d . . . .
C2 C 1.10031(19) 0.31280(18) 0.28142(16) 0.0261(8) Uani 1 d . . . .
C50 C 0.5188(2) 0.46449(19) 0.31292(17) 0.0323(9) Uani 1 d . . . .
H50 H 0.5101 0.4994 0.3392 0.039 Uiso 1 calc . . R .
C45 C 0.7884(2) -0.00375(19) 0.12368(16) 0.0299(9) Uani 1 d . . . .
H45 H 0.7956 -0.0452 0.1054 0.036 Uiso 1 calc . . R .
C36 C 1.1054(2) 0.17563(18) 0.43793(17) 0.0294(9) Uani 1 d . . . .
C65 C 0.5681(2) 0.12842(17) 0.13337(15) 0.0264(8) Uani 1 d . . . .
H65A H 0.5103 0.1430 0.1304 0.032 Uiso 1 calc . . R .
H65B H 0.5751 0.1036 0.1692 0.032 Uiso 1 calc . . R .
C16 C 0.9616(2) 0.0453(2) 0.45268(17) 0.0314(9) Uani 1 d . . . .
H16A H 0.9954 0.0549 0.4193 0.047 Uiso 1 calc . . GR .
H16B H 0.9627 -0.0023 0.4604 0.047 Uiso 1 calc . . GR .
H16C H 0.9833 0.0694 0.4855 0.047 Uiso 1 calc . . GR .
C49 C 0.4938(2) 0.39951(19) 0.31823(16) 0.0267(9) Uani 1 d . . . .
C29 C 0.3753(2) 0.21935(17) 0.25653(16) 0.0255(9) Uani 1 d . . . .
C4 C 1.0502(2) 0.35555(17) 0.20156(15) 0.0254(8) Uani 1 d . . . .
C56 C 0.3987(2) 0.2585(2) 0.06431(16) 0.0307(9) Uani 1 d . . . .
C20 C 0.6530(2) 0.0886(2) 0.46268(16) 0.0318(10) Uani 1 d . . . .
H20A H 0.6370 0.1351 0.4671 0.048 Uiso 1 calc . . GR .
H20B H 0.6441 0.0652 0.4985 0.048 Uiso 1 calc . . GR .
H20C H 0.6199 0.0681 0.4328 0.048 Uiso 1 calc . . GR .
C57 C 0.4068(2) 0.1969(2) 0.02930(17) 0.0471(11) Uani 1 d . . . .
H57A H 0.4435 0.2054 -0.0028 0.071 Uiso 1 calc . . GR .
H57B H 0.3528 0.1837 0.0151 0.071 Uiso 1 calc . . GR .
H57C H 0.4295 0.1613 0.0527 0.071 Uiso 1 calc . . GR .
C11 C 0.8384(2) 0.45089(19) 0.07486(17) 0.0299(9) Uani 1 d . . . .
H11A H 0.8638 0.4548 0.1124 0.045 Uiso 1 calc . . GR .
H11B H 0.8462 0.4922 0.0538 0.045 Uiso 1 calc . . GR .
H11C H 0.8638 0.4143 0.0540 0.045 Uiso 1 calc . . GR .
C15 C 0.5253(2) 0.4571(2) 0.06723(18) 0.0360(10) Uani 1 d . . . .
H15A H 0.4964 0.4187 0.0517 0.054 Uiso 1 calc . . GR .
H15B H 0.5236 0.4935 0.0398 0.054 Uiso 1 calc . . GR .
H15C H 0.4988 0.4710 0.1026 0.054 Uiso 1 calc . . GR .
C63 C 0.6272(3) 0.1336(2) 0.04007(17) 0.0394(11) Uani 1 d . . . .
H63A H 0.6775 0.1150 0.0228 0.047 Uiso 1 calc . . R .
H63B H 0.5872 0.1431 0.0096 0.047 Uiso 1 calc . . R .
C47 C 0.7053(2) -0.03829(19) 0.21288(18) 0.0355(10) Uani 1 d . . . .
H47A H 0.7307 -0.0355 0.2505 0.053 Uiso 1 calc . . GR .
H47B H 0.7104 -0.0835 0.1983 0.053 Uiso 1 calc . . GR .
H47C H 0.6473 -0.0265 0.2157 0.053 Uiso 1 calc . . GR .
C48 C 0.4477(3) 0.3667(2) 0.36557(16) 0.0390(10) Uani 1 d . . . .
H48A H 0.4177 0.3284 0.3507 0.058 Uiso 1 calc . . GR .
H48B H 0.4089 0.3982 0.3822 0.058 Uiso 1 calc . . GR .
H48C H 0.4863 0.3519 0.3948 0.058 Uiso 1 calc . . GR .
C35 C 1.1667(2) 0.13586(19) 0.41601(17) 0.0318(10) Uani 1 d . . . .
H35 H 1.2163 0.1235 0.4341 0.038 Uiso 1 calc . . R .
C3 C 1.1175(2) 0.35481(18) 0.23575(16) 0.0274(9) Uani 1 d . . . .
H3 H 1.1671 0.3785 0.2297 0.033 Uiso 1 calc . . R .
C39 C 0.9185(3) 0.36222(19) 0.42167(18) 0.0371(10) Uani 1 d . . . .
C32 C 0.4566(2) 0.1476(2) 0.38790(16) 0.0367(10) Uani 1 d . . . .
H32A H 0.5007 0.1154 0.3824 0.055 Uiso 1 calc . . GR .
H32B H 0.4083 0.1252 0.4034 0.055 Uiso 1 calc . . GR .
H32C H 0.4748 0.1820 0.4144 0.055 Uiso 1 calc . . GR .
C5 C 1.0351(2) 0.3931(2) 0.14804(16) 0.0367(10) Uani 1 d . . . .
H5A H 1.0297 0.3621 0.1163 0.055 Uiso 1 calc . . GR .
H5B H 1.0812 0.4230 0.1408 0.055 Uiso 1 calc . . GR .
H5C H 0.9846 0.4189 0.1518 0.055 Uiso 1 calc . . GR .
C58 C 0.9265(3) 0.04628(19) 0.26525(17) 0.0386(10) Uani 1 d . . . .
H58A H 0.8692 0.0308 0.2690 0.046 Uiso 0.50 calc A 1 R .
H58B H 0.9556 0.0379 0.3014 0.046 Uiso 0.50 calc A 1 R .
H58C H 0.8750 0.0265 0.2511 0.046 Uiso 0.50 calc A 2 R .
H58D H 0.9280 0.0409 0.3070 0.046 Uiso 0.50 calc A 2 R .
C33 C 1.1838(2) 0.0766(2) 0.31800(19) 0.0431(11) Uani 1 d . . . .
H33A H 1.1480 0.0404 0.3058 0.065 Uiso 1 calc . . GR .
H33B H 1.2342 0.0582 0.3343 0.065 Uiso 1 calc . . GR .
H33C H 1.1976 0.1043 0.2852 0.065 Uiso 1 calc . . GR .
C37 C 1.0973(3) 0.2103(2) 0.49367(16) 0.0462(12) Uani 1 d . . . .
H37A H 1.0605 0.2483 0.4895 0.069 Uiso 1 calc . . R .
H37B H 1.1513 0.2257 0.5062 0.069 Uiso 1 calc . . R .
H37C H 1.0748 0.1797 0.5219 0.069 Uiso 1 calc . . R .
C64 C 0.5914(2) 0.08574(19) 0.08292(16) 0.0319(9) Uani 1 d . . . .
H64A H 0.6323 0.0520 0.0940 0.038 Uiso 1 calc . . R .
H64B H 0.5426 0.0632 0.0672 0.038 Uiso 1 calc . . R .
C43 C 0.8658(3) 0.0753(2) 0.05415(17) 0.0440(11) Uani 1 d . . . .
H43A H 0.8351 0.0629 0.0201 0.066 Uiso 1 calc . . GR .
H43B H 0.9182 0.0516 0.0547 0.066 Uiso 1 calc . . GR .
H43C H 0.8759 0.1231 0.0539 0.066 Uiso 1 calc . . GR .
C52 C 0.6032(3) 0.5254(2) 0.23320(19) 0.0438(11) Uani 1 d . . . .
H52A H 0.6622 0.5221 0.2406 0.066 Uiso 1 calc . . GR .
H52B H 0.5824 0.5671 0.2488 0.066 Uiso 1 calc . . GR .
H52C H 0.5934 0.5243 0.1922 0.066 Uiso 1 calc . . GR .
C28 C 0.3139(2) 0.2434(2) 0.21476(19) 0.0464(12) Uani 1 d . . . .
H28A H 0.3069 0.2913 0.2191 0.070 Uiso 1 calc . . GR .
H28B H 0.2614 0.2213 0.2214 0.070 Uiso 1 calc . . GR .
H28C H 0.3330 0.2336 0.1762 0.070 Uiso 1 calc . . GR .
C40 C 0.8864(3) 0.3492(2) 0.47455(18) 0.0432(12) Uani 1 d . . . .
H40 H 0.8837 0.3787 0.5058 0.052 Uiso 1 calc . . R .
C53 C 0.3158(2) 0.4130(2) 0.12346(19) 0.0422(11) Uani 1 d . . . .
H53A H 0.3444 0.4318 0.1563 0.063 Uiso 1 calc . . GR .
H53B H 0.2594 0.4020 0.1341 0.063 Uiso 1 calc . . GR .
H53C H 0.3152 0.4453 0.0925 0.063 Uiso 1 calc . . GR .
C42 C 0.8233(3) 0.2414(2) 0.51833(17) 0.0438(11) Uani 1 d . . . .
H42A H 0.7958 0.2035 0.5008 0.066 Uiso 1 calc . . GR .
H42B H 0.7835 0.2668 0.5406 0.066 Uiso 1 calc . . GR .
H42C H 0.8671 0.2257 0.5433 0.066 Uiso 1 calc . . GR .
C60 C 1.0223(3) 0.0593(2) 0.1915(2) 0.0531(13) Uani 1 d . . . .
H60A H 1.0213 0.0548 0.1497 0.064 Uiso 0.50 calc B 1 R .
H60B H 1.0792 0.0528 0.2049 0.064 Uiso 0.50 calc B 1 R .
H60C H 1.0827 0.0597 0.1874 0.064 Uiso 0.50 calc B 2 R .
H60D H 0.9975 0.0454 0.1551 0.064 Uiso 0.50 calc B 2 R .
C38 C 0.9605(4) 0.4228(2) 0.4000(2) 0.0638(16) Uani 1 d . . . .
H38A H 1.0105 0.4101 0.3797 0.096 Uiso 1 calc . . R .
H38B H 0.9747 0.4516 0.4320 0.096 Uiso 1 calc . . R .
H38C H 0.9238 0.4465 0.3741 0.096 Uiso 1 calc . . R .
O8 O 1.0675(2) 0.2402(2) 0.07429(18) 0.0968(15) Uani 1 d . . . .
O7 O 0.7614(3) 0.4570(2) 0.3322(2) 0.1216(17) Uani 1 d . . . .
C70 C 1.0643(4) 0.1816(3) 0.0441(2) 0.0728(17) Uani 1 d . . . .
H70A H 1.0462 0.1898 0.0047 0.087 Uiso 1 calc . . R .
H70B H 1.0257 0.1502 0.0622 0.087 Uiso 1 calc . . R .
C73 C 1.1333(3) 0.2376(3) 0.1140(2) 0.0662(16) Uani 1 d . . . .
H73A H 1.1119 0.2353 0.1533 0.079 Uiso 1 calc . . R .
H73B H 1.1684 0.2773 0.1105 0.079 Uiso 1 calc . . R .
C69 C 0.7591(5) 0.5094(3) 0.3708(3) 0.115(3) Uani 1 d . . D U
H69A H 0.8116 0.5102 0.3918 0.138 Uiso 1 calc . . R .
H69B H 0.7551 0.5513 0.3492 0.138 Uiso 1 calc . . R .
C68 C 0.6954(5) 0.5075(4) 0.4099(3) 0.127(3) Uani 1 d . . D U
H68A H 0.6454 0.5291 0.3950 0.153 Uiso 1 calc . . R .
H68B H 0.7112 0.5284 0.4463 0.153 Uiso 1 calc . . R .
C66 C 0.7160(4) 0.4036(3) 0.3625(4) 0.111(3) Uani 1 d . . . U
H66A H 0.6702 0.3873 0.3388 0.134 Uiso 1 calc . . R .
H66B H 0.7531 0.3661 0.3709 0.134 Uiso 1 calc . . R .
C67 C 0.6840(5) 0.4329(5) 0.4161(4) 0.135(3) Uani 1 d . . . U
H67A H 0.7151 0.4161 0.4492 0.162 Uiso 1 calc . . R .
H67B H 0.6254 0.4218 0.4212 0.162 Uiso 1 calc . . R .
C72 C 1.1805(3) 0.1772(2) 0.1004(2) 0.0587(14) Uani 1 d . . . .
H72A H 1.2398 0.1871 0.0976 0.070 Uiso 1 calc . . R .
H72B H 1.1722 0.1428 0.1297 0.070 Uiso 1 calc . . R .
C71 C 1.1479(4) 0.1552(3) 0.0450(3) 0.102(3) Uani 1 d . . . .
H71A H 1.1808 0.1734 0.0134 0.122 Uiso 1 calc . . R .
H71B H 1.1476 0.1063 0.0423 0.122 Uiso 1 calc . . R .
C59B C 0.9685(7) 0.0119(6) 0.2173(5) 0.032(3) Uani 0.50 d C 1 . .
H59A H 1.0001 -0.0264 0.2315 0.038 Uiso 0.50 calc C 1 R .
H59B H 0.9277 -0.0041 0.1894 0.038 Uiso 0.50 calc C 1 R .
C59 C 0.9959(7) 0.0129(7) 0.2400(6) 0.050(4) Uani 0.50 d C 2 . .
H59C H 0.9799 -0.0311 0.2252 0.060 Uiso 0.50 calc C 2 R .
H59D H 1.0406 0.0072 0.2680 0.060 Uiso 0.50 calc C 2 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La2 La3 3.9937(3) . ?
La2 La1 4.0237(3) . ?
La2 O2 2.461(2) . ?
La2 O4 2.433(2) . ?
La2 O1 2.447(2) . ?
La2 O6 2.903(2) . ?
La2 O3 2.427(2) . ?
La2 N14 2.488(3) . ?
La2 N13 2.534(3) . ?
La3 O2 2.4600(19) . ?
La3 O4 2.469(2) . ?
La3 O6 2.881(2) . ?
La3 N5 2.711(3) . ?
La3 N17 2.519(3) . ?
La3 N16 2.499(3) . ?
La3 N4 2.757(3) . ?
La3 N18 2.562(3) . ?
La3 N15 2.517(3) . ?
La1 O1 2.498(2) . ?
La1 N11 2.495(3) . ?
La1 O3 2.470(2) . ?
La1 N1 2.712(3) . ?
La1 O5 2.664(2) . ?
La1 N10 2.473(3) . ?
La1 N8 2.746(3) . ?
La1 N9 2.577(3) . ?
La1 N12 2.499(3) . ?
O2 C21 1.386(4) . ?
O4 C27 1.395(4) . ?
C27 N6 1.486(4) . ?
C27 C26 1.515(5) . ?
C27 C25 1.518(4) . ?
O1 C6 1.392(4) . ?
O6 C62 1.453(4) . ?
O6 C65 1.458(4) . ?
N6 N5 1.363(4) . ?
N6 C31 1.360(4) . ?
N11 N12 1.375(4) . ?
N11 C39 1.333(5) . ?
N2 N1 1.369(4) . ?
N2 C6 1.498(4) . ?
N2 C4 1.351(4) . ?
N7 N8 1.373(4) . ?
N7 C19 1.349(4) . ?
N7 C22 1.502(4) . ?
O3 C22 1.388(4) . ?
N1 C2 1.333(4) . ?
O5 C61 1.440(4) . ?
O5 C58 1.441(4) . ?
N5 C29 1.343(4) . ?
N14 N13 1.383(4) . ?
N14 C46 1.343(4) . ?
N17 N18 1.378(4) . ?
N17 C54 1.345(4) . ?
C9 H9 0.9500 . ?
C9 C21 1.522(4) . ?
C9 C7 1.316(4) . ?
C21 N3 1.500(4) . ?
C21 C10 1.507(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.318(4) . ?
C24 C22 1.512(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(5) . ?
C30 C29 1.375(5) . ?
N10 N9 1.384(4) . ?
N10 C36 1.348(4) . ?
N8 C17 1.345(4) . ?
N16 C51 1.328(4) . ?
N16 N15 1.390(4) . ?
N4 C14 1.331(4) . ?
N4 N3 1.372(4) . ?
C12 N3 1.350(4) . ?
C12 C13 1.377(5) . ?
C12 C11 1.495(5) . ?
C14 C13 1.396(5) . ?
C14 C15 1.503(5) . ?
N13 C44 1.346(4) . ?
C17 C18 1.391(5) . ?
C17 C16 1.495(5) . ?
C6 C7 1.517(4) . ?
C6 C8 1.502(5) . ?
C46 C45 1.377(5) . ?
C46 C47 1.485(5) . ?
C26 H26 0.9500 . ?
C26 C23 1.328(4) . ?
C51 C50 1.397(5) . ?
C51 C52 1.506(5) . ?
N9 C34 1.351(4) . ?
C31 C32 1.483(5) . ?
C19 C18 1.380(5) . ?
C19 C20 1.492(5) . ?
N12 C41 1.342(4) . ?
C7 H7 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.509(5) . ?
C10 H10 0.9500 . ?
C10 C8 1.330(4) . ?
N18 C56 1.358(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(5) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.514(4) . ?
N15 C49 1.340(4) . ?
C18 H18 0.9500 . ?
C55 H55 0.9500 . ?
C55 C54 1.394(5) . ?
C55 C56 1.377(5) . ?
C44 C45 1.390(5) . ?
C44 C43 1.491(5) . ?
C25 H25 0.9500 . ?
C41 C40 1.380(6) . ?
C41 C42 1.496(5) . ?
C54 C53 1.492(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.493(5) . ?
C34 C35 1.397(5) . ?
C34 C33 1.500(5) . ?
C2 C3 1.400(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(5) . ?
C45 H45 0.9500 . ?
C36 C35 1.383(5) . ?
C36 C37 1.495(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.518(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C49 C48 1.501(5) . ?
C29 C28 1.486(5) . ?
C4 C3 1.363(5) . ?
C4 C5 1.493(5) . ?
C56 C57 1.500(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.517(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C39 C40 1.378(6) . ?
C39 C38 1.494(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 C59B 1.493(14) . ?
C58 C59 1.446(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C40 H40 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C60 C59B 1.435(14) . ?
C60 C59 1.542(15) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O8 C70 1.382(6) . ?
O8 C73 1.426(6) . ?
O7 C69 1.396(7) . ?
O7 C66 1.491(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.466(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.479(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.389(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.527(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.490(10) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.478(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C59B H59A 0.9900 . ?
C59B H59B 0.9900 . ?
C59 H59C 0.9900 . ?
C59 H59D 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
La3 La2 La1 131.678(6) . . ?
O2 La2 La3 35.74(4) . . ?
O2 La2 La1 117.20(5) . . ?
O2 La2 O6 61.77(7) . . ?
O2 La2 N14 134.42(8) . . ?
O2 La2 N13 114.03(8) . . ?
O4 La2 La3 35.75(5) . . ?
O4 La2 La1 114.31(5) . . ?
O4 La2 O2 69.06(7) . . ?
O4 La2 O1 124.65(7) . . ?
O4 La2 O6 63.33(7) . . ?
O4 La2 N14 106.26(9) . . ?
O4 La2 N13 127.45(8) . . ?
O1 La2 La3 116.69(5) . . ?
O1 La2 La1 35.98(5) . . ?
O1 La2 O2 87.65(7) . . ?
O1 La2 O6 144.48(7) . . ?
O1 La2 N14 124.42(9) . . ?
O1 La2 N13 107.82(8) . . ?
O6 La2 La3 46.11(5) . . ?
O6 La2 La1 177.57(5) . . ?
O3 La2 La3 116.68(5) . . ?
O3 La2 La1 35.10(5) . . ?
O3 La2 O2 127.53(7) . . ?
O3 La2 O4 86.10(7) . . ?
O3 La2 O1 69.23(7) . . ?
O3 La2 O6 143.39(6) . . ?
O3 La2 N14 96.05(8) . . ?
O3 La2 N13 117.70(8) . . ?
N14 La2 La3 117.62(7) . . ?
N14 La2 La1 106.10(7) . . ?
N14 La2 O6 75.49(8) . . ?
N14 La2 N13 31.97(9) . . ?
N13 La2 La3 118.39(6) . . ?
N13 La2 La1 109.49(6) . . ?
N13 La2 O6 72.85(8) . . ?
O2 La3 La2 35.76(5) . . ?
O2 La3 O4 68.51(7) . . ?
O2 La3 O6 62.12(7) . . ?
O2 La3 N5 128.69(7) . . ?
O2 La3 N17 139.96(8) . . ?
O2 La3 N16 94.10(8) . . ?
O2 La3 N4 60.40(8) . . ?
O2 La3 N18 122.94(8) . . ?
O2 La3 N15 110.92(8) . . ?
O4 La3 La2 35.15(5) . . ?
O4 La3 O6 63.31(7) . . ?
O4 La3 N5 60.68(8) . . ?
O4 La3 N17 144.93(8) . . ?
O4 La3 N16 106.51(8) . . ?
O4 La3 N4 128.82(8) . . ?
O4 La3 N18 124.43(8) . . ?
O4 La3 N15 87.08(8) . . ?
O6 La3 La2 46.55(4) . . ?
N5 La3 La2 93.22(6) . . ?
N5 La3 O6 88.19(7) . . ?
N5 La3 N4 169.95(8) . . ?
N17 La3 La2 153.72(7) . . ?
N17 La3 O6 107.21(8) . . ?
N17 La3 N5 86.35(9) . . ?
N17 La3 N4 83.65(9) . . ?
N17 La3 N18 31.46(9) . . ?
N16 La3 La2 112.06(7) . . ?
N16 La3 O6 155.97(8) . . ?
N16 La3 N5 106.08(9) . . ?
N16 La3 N17 93.18(9) . . ?
N16 La3 N4 75.52(9) . . ?
N16 La3 N18 124.21(9) . . ?
N16 La3 N15 32.17(9) . . ?
N4 La3 La2 95.32(6) . . ?
N4 La3 O6 93.84(8) . . ?
N18 La3 La2 122.38(7) . . ?
N18 La3 O6 75.83(8) . . ?
N18 La3 N5 83.17(9) . . ?
N18 La3 N4 87.79(9) . . ?
N15 La3 La2 109.61(7) . . ?
N15 La3 O6 150.29(8) . . ?
N15 La3 N5 74.24(9) . . ?
N15 La3 N17 95.58(9) . . ?
N15 La3 N4 107.67(9) . . ?
N15 La3 N18 124.04(9) . . ?
O1 La1 La2 35.13(5) . . ?
O1 La1 N1 60.42(7) . . ?
O1 La1 O5 66.93(8) . . ?
O1 La1 N8 126.20(8) . . ?
O1 La1 N9 126.23(8) . . ?
O1 La1 N12 114.22(8) . . ?
N11 La1 La2 109.13(6) . . ?
N11 La1 O1 94.76(8) . . ?
N11 La1 N1 78.49(9) . . ?
N11 La1 O5 161.69(8) . . ?
N11 La1 N8 108.01(9) . . ?
N11 La1 N9 114.78(9) . . ?
N11 La1 N12 31.95(9) . . ?
O3 La1 La2 34.40(5) . . ?
O3 La1 O1 67.73(7) . . ?
O3 La1 N11 103.17(8) . . ?
O3 La1 N1 128.02(8) . . ?
O3 La1 O5 70.48(7) . . ?
O3 La1 N10 142.51(8) . . ?
O3 La1 N8 59.98(8) . . ?
O3 La1 N9 136.41(8) . . ?
O3 La1 N12 87.16(9) . . ?
N1 La1 La2 95.04(6) . . ?
N1 La1 N8 169.10(8) . . ?
O5 La1 La2 55.75(6) . . ?
O5 La1 N1 91.87(8) . . ?
O5 La1 N8 84.11(8) . . ?
N10 La1 La2 164.36(7) . . ?
N10 La1 O1 148.53(8) . . ?
N10 La1 N11 86.46(9) . . ?
N10 La1 N1 89.26(9) . . ?
N10 La1 O5 109.17(9) . . ?
N10 La1 N8 82.54(9) . . ?
N10 La1 N9 31.72(9) . . ?
N10 La1 N12 82.46(9) . . ?
N8 La1 La2 91.07(6) . . ?
N9 La1 La2 134.21(6) . . ?
N9 La1 N1 81.79(8) . . ?
N9 La1 O5 78.61(8) . . ?
N9 La1 N8 87.47(8) . . ?
N12 La1 La2 109.93(7) . . ?
N12 La1 N1 110.08(9) . . ?
N12 La1 O5 155.60(9) . . ?
N12 La1 N8 76.06(9) . . ?
N12 La1 N9 114.01(9) . . ?
La3 O2 La2 108.50(8) . . ?
C21 O2 La2 120.98(17) . . ?
C21 O2 La3 130.16(18) . . ?
La2 O4 La3 109.10(8) . . ?
C27 O4 La2 122.78(18) . . ?
C27 O4 La3 128.11(18) . . ?
O4 C27 N6 108.4(2) . . ?
O4 C27 C26 108.0(3) . . ?
O4 C27 C25 108.8(3) . . ?
N6 C27 C26 109.9(3) . . ?
N6 C27 C25 110.4(3) . . ?
C26 C27 C25 111.3(3) . . ?
La2 O1 La1 108.89(8) . . ?
C6 O1 La2 121.40(18) . . ?
C6 O1 La1 129.44(18) . . ?
La3 O6 La2 87.34(6) . . ?
C62 O6 La2 116.35(19) . . ?
C62 O6 La3 113.2(2) . . ?
C62 O6 C65 107.9(3) . . ?
C65 O6 La2 117.88(19) . . ?
C65 O6 La3 113.17(19) . . ?
N5 N6 C27 120.6(2) . . ?
C31 N6 C27 127.6(3) . . ?
C31 N6 N5 111.8(3) . . ?
N12 N11 La1 74.21(19) . . ?
C39 N11 La1 166.5(3) . . ?
C39 N11 N12 107.7(3) . . ?
N1 N2 C6 118.0(3) . . ?
C4 N2 N1 111.7(3) . . ?
C4 N2 C6 128.9(3) . . ?
N8 N7 C22 119.4(3) . . ?
C19 N7 N8 112.4(3) . . ?
C19 N7 C22 127.9(3) . . ?
La2 O3 La1 110.50(8) . . ?
C22 O3 La2 123.25(18) . . ?
C22 O3 La1 125.94(19) . . ?
N2 N1 La1 118.61(18) . . ?
C2 N1 La1 135.9(2) . . ?
C2 N1 N2 105.5(3) . . ?
C61 O5 La1 114.8(2) . . ?
C61 O5 C58 108.7(3) . . ?
C58 O5 La1 118.5(2) . . ?
N6 N5 La3 113.60(18) . . ?
C29 N5 La3 134.9(2) . . ?
C29 N5 N6 104.6(3) . . ?
N13 N14 La2 75.86(16) . . ?
C46 N14 La2 175.3(2) . . ?
C46 N14 N13 108.3(3) . . ?
N18 N17 La3 75.98(18) . . ?
C54 N17 La3 174.4(3) . . ?
C54 N17 N18 108.2(3) . . ?
C21 C9 H9 119.3 . . ?
C7 C9 H9 119.3 . . ?
C7 C9 C21 121.4(3) . . ?
O2 C21 C9 107.7(3) . . ?
O2 C21 N3 109.3(2) . . ?
O2 C21 C10 109.2(3) . . ?
N3 C21 C9 109.7(3) . . ?
N3 C21 C10 109.5(3) . . ?
C10 C21 C9 111.4(3) . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C22 119.7(3) . . ?
C22 C24 H24 120.1 . . ?
C31 C30 H30 126.6 . . ?
C31 C30 C29 106.9(3) . . ?
C29 C30 H30 126.6 . . ?
N9 N10 La1 78.27(17) . . ?
C36 N10 La1 172.5(2) . . ?
C36 N10 N9 108.7(3) . . ?
N7 N8 La1 110.55(19) . . ?
C17 N8 La1 136.9(2) . . ?
C17 N8 N7 104.3(3) . . ?
C51 N16 La3 175.4(3) . . ?
C51 N16 N15 108.4(3) . . ?
N15 N16 La3 74.63(17) . . ?
C14 N4 La3 137.5(2) . . ?
C14 N4 N3 104.8(3) . . ?
N3 N4 La3 116.74(19) . . ?
N3 C12 C13 106.1(3) . . ?
N3 C12 C11 124.4(3) . . ?
C13 C12 C11 129.5(3) . . ?
N4 C14 C13 110.9(3) . . ?
N4 C14 C15 122.2(3) . . ?
C13 C14 C15 126.9(3) . . ?
N14 N13 La2 72.17(16) . . ?
C44 N13 La2 177.9(3) . . ?
C44 N13 N14 107.4(3) . . ?
N8 C17 C18 110.8(3) . . ?
N8 C17 C16 120.9(3) . . ?
C18 C17 C16 128.3(3) . . ?
O1 C6 N2 108.5(3) . . ?
O1 C6 C7 107.7(3) . . ?
O1 C6 C8 109.4(2) . . ?
N2 C6 C7 109.8(2) . . ?
N2 C6 C8 109.7(3) . . ?
C8 C6 C7 111.7(3) . . ?
N14 C46 C45 109.2(3) . . ?
N14 C46 C47 120.5(3) . . ?
C45 C46 C47 130.3(3) . . ?
N4 N3 C21 118.4(3) . . ?
C12 N3 C21 128.4(3) . . ?
C12 N3 N4 112.0(3) . . ?
C27 C26 H26 119.6 . . ?
C23 C26 C27 120.7(3) . . ?
C23 C26 H26 119.6 . . ?
N16 C51 C50 108.9(3) . . ?
N16 C51 C52 120.6(4) . . ?
C50 C51 C52 130.4(4) . . ?
N10 N9 La1 70.01(16) . . ?
C34 N9 La1 176.6(2) . . ?
C34 N9 N10 107.4(3) . . ?
N6 C31 C30 105.7(3) . . ?
N6 C31 C32 123.7(3) . . ?
C30 C31 C32 130.5(3) . . ?
N7 C19 C18 105.9(3) . . ?
N7 C19 C20 123.9(3) . . ?
C18 C19 C20 130.2(3) . . ?
N11 N12 La1 73.84(18) . . ?
C41 N12 La1 166.1(3) . . ?
C41 N12 N11 108.6(3) . . ?
C9 C7 C6 120.6(3) . . ?
C9 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O6 C62 H62A 110.1 . . ?
O6 C62 H62B 110.1 . . ?
O6 C62 C63 108.0(3) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.1 . . ?
C63 C62 H62B 110.1 . . ?
C21 C10 H10 119.5 . . ?
C8 C10 C21 120.9(3) . . ?
C8 C10 H10 119.5 . . ?
N17 N18 La3 72.56(18) . . ?
C56 N18 La3 176.0(3) . . ?
C56 N18 N17 107.6(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C12 C13 C14 106.2(3) . . ?
C12 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
C6 C8 H8 119.4 . . ?
C10 C8 C6 121.1(3) . . ?
C10 C8 H8 119.4 . . ?
C26 C23 H23 119.9 . . ?
C26 C23 C22 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
N16 N15 La3 73.20(17) . . ?
C49 N15 La3 176.7(2) . . ?
C49 N15 N16 107.7(3) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 C17 106.5(3) . . ?
C19 C18 H18 126.7 . . ?
C54 C55 H55 127.1 . . ?
C56 C55 H55 127.1 . . ?
C56 C55 C54 105.7(3) . . ?
N13 C44 C45 109.2(3) . . ?
N13 C44 C43 120.6(4) . . ?
C45 C44 C43 130.2(4) . . ?
C27 C25 H25 119.2 . . ?
C24 C25 C27 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
N12 C41 C40 108.1(4) . . ?
N12 C41 C42 120.5(4) . . ?
C40 C41 C42 131.3(4) . . ?
N7 C22 C24 110.7(3) . . ?
N7 C22 C23 108.4(3) . . ?
O3 C22 N7 108.4(3) . . ?
O3 C22 C24 109.1(3) . . ?
O3 C22 C23 107.9(3) . . ?
C24 C22 C23 112.2(3) . . ?
N17 C54 C55 109.1(3) . . ?
N17 C54 C53 120.5(4) . . ?
C55 C54 C53 130.4(4) . . ?
O5 C61 H61A 110.2 . . ?
O5 C61 H61B 110.2 . . ?
O5 C61 C60 107.3(3) . . ?
H61A C61 H61B 108.5 . . ?
C60 C61 H61A 110.2 . . ?
C60 C61 H61B 110.2 . . ?
N9 C34 C35 109.1(3) . . ?
N9 C34 C33 121.7(3) . . ?
C35 C34 C33 129.2(3) . . ?
N1 C2 C1 121.8(3) . . ?
N1 C2 C3 109.4(3) . . ?
C3 C2 C1 128.8(3) . . ?
C51 C50 H50 127.1 . . ?
C49 C50 C51 105.9(3) . . ?
C49 C50 H50 127.1 . . ?
C46 C45 C44 105.9(3) . . ?
C46 C45 H45 127.1 . . ?
C44 C45 H45 127.1 . . ?
N10 C36 C35 108.8(3) . . ?
N10 C36 C37 119.5(3) . . ?
C35 C36 C37 131.7(4) . . ?
O6 C65 H65A 110.6 . . ?
O6 C65 H65B 110.6 . . ?
O6 C65 C64 105.7(3) . . ?
H65A C65 H65B 108.7 . . ?
C64 C65 H65A 110.6 . . ?
C64 C65 H65B 110.6 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N15 C49 C50 109.2(3) . . ?
N15 C49 C48 121.3(3) . . ?
C50 C49 C48 129.5(4) . . ?
N5 C29 C30 111.0(3) . . ?
N5 C29 C28 121.5(3) . . ?
C30 C29 C28 127.5(3) . . ?
N2 C4 C3 105.8(3) . . ?
N2 C4 C5 124.5(3) . . ?
C3 C4 C5 129.7(3) . . ?
N18 C56 C55 109.4(3) . . ?
N18 C56 C57 121.8(3) . . ?
C55 C56 C57 128.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C62 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
C62 C63 C64 105.7(3) . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C34 C35 H35 127.0 . . ?
C36 C35 C34 106.0(3) . . ?
C36 C35 H35 127.0 . . ?
C2 C3 H3 126.3 . . ?
C4 C3 C2 107.4(3) . . ?
C4 C3 H3 126.3 . . ?
N11 C39 C40 109.2(4) . . ?
N11 C39 C38 120.9(4) . . ?
C40 C39 C38 129.8(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
O5 C58 H58A 110.7 . . ?
O5 C58 H58B 110.7 . . ?
O5 C58 H58C 109.7 . . ?
O5 C58 H58D 109.7 . . ?
O5 C58 C59B 105.3(6) . . ?
O5 C58 C59 109.7(6) . . ?
H58A C58 H58B 108.8 . . ?
H58A C58 H58C 25.7 . . ?
H58A C58 H58D 84.3 . . ?
H58B C58 H58C 129.0 . . ?
H58B C58 H58D 27.6 . . ?
H58C C58 H58D 108.2 . . ?
C59B C58 H58A 110.7 . . ?
C59B C58 H58B 110.7 . . ?
C59B C58 H58C 86.9 . . ?
C59B C58 H58D 133.6 . . ?
C59 C58 H58A 128.9 . . ?
C59 C58 H58B 84.2 . . ?
C59 C58 H58C 109.7 . . ?
C59 C58 H58D 109.7 . . ?
C59 C58 C59B 27.4(5) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C65 C64 H64A 110.8 . . ?
C65 C64 H64B 110.8 . . ?
C63 C64 C65 104.8(3) . . ?
C63 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C41 C40 H40 126.8 . . ?
C39 C40 C41 106.4(4) . . ?
C39 C40 H40 126.8 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C61 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
C61 C60 H60C 110.8 . . ?
C61 C60 H60D 110.8 . . ?
C61 C60 C59 104.6(6) . . ?
H60A C60 H60B 108.7 . . ?
H60A C60 H60C 85.4 . . ?
H60A C60 H60D 26.3 . . ?
H60B C60 H60C 25.6 . . ?
H60B C60 H60D 128.4 . . ?
H60C C60 H60D 108.9 . . ?
C59B C60 C61 106.2(6) . . ?
C59B C60 H60A 110.5 . . ?
C59B C60 H60B 110.5 . . ?
C59B C60 H60C 131.0 . . ?
C59B C60 H60D 85.9 . . ?
C59B C60 C59 26.8(5) . . ?
C59 C60 H60A 132.7 . . ?
C59 C60 H60B 86.8 . . ?
C59 C60 H60C 110.8 . . ?
C59 C60 H60D 110.8 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C70 O8 C73 109.5(4) . . ?
C69 O7 C66 102.9(6) . . ?
O8 C70 H70A 110.6 . . ?
O8 C70 H70B 110.6 . . ?
O8 C70 C71 105.7(5) . . ?
H70A C70 H70B 108.7 . . ?
C71 C70 H70A 110.6 . . ?
C71 C70 H70B 110.6 . . ?
O8 C73 H73A 110.5 . . ?
O8 C73 H73B 110.5 . . ?
O8 C73 C72 106.3(4) . . ?
H73A C73 H73B 108.7 . . ?
C72 C73 H73A 110.5 . . ?
C72 C73 H73B 110.5 . . ?
O7 C69 H69A 108.4 . . ?
O7 C69 H69B 108.4 . . ?
H69A C69 H69B 107.4 . . ?
C68 C69 O7 115.6(6) . . ?
C68 C69 H69A 108.4 . . ?
C68 C69 H69B 108.4 . . ?
C69 C68 H68A 111.7 . . ?
C69 C68 H68B 111.7 . . ?
C69 C68 C67 100.5(7) . . ?
H68A C68 H68B 109.4 . . ?
C67 C68 H68A 111.7 . . ?
C67 C68 H68B 111.7 . . ?
O7 C66 H66A 110.3 . . ?
O7 C66 H66B 110.3 . . ?
H66A C66 H66B 108.6 . . ?
C67 C66 O7 107.1(6) . . ?
C67 C66 H66A 110.3 . . ?
C67 C66 H66B 110.3 . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
C66 C67 C68 105.5(6) . . ?
C66 C67 H67A 110.6 . . ?
C66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.8 . . ?
C73 C72 H72A 110.8 . . ?
C73 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
C71 C72 C73 104.6(4) . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
C70 C71 C72 103.8(5) . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C58 C59B H59A 110.3 . . ?
C58 C59B H59B 110.3 . . ?
C60 C59B C58 106.9(8) . . ?
C60 C59B H59A 110.3 . . ?
C60 C59B H59B 110.3 . . ?
H59A C59B H59B 108.6 . . ?
C58 C59 C60 103.9(8) . . ?
C58 C59 H59C 111.0 . . ?
C58 C59 H59D 111.0 . . ?
C60 C59 H59C 111.0 . . ?
C60 C59 H59D 111.0 . . ?
H59C C59 H59D 109.0 . . ?

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
La2 La3 O2 C21 -173.0(3) . . . . ?
La2 La3 O4 C27 178.8(3) . . . . ?
La2 La3 O6 C62 -117.6(2) . . . . ?
La2 La3 O6 C65 119.3(2) . . . . ?
La2 La3 N5 N6 37.4(2) . . . . ?
La2 La3 N5 C29 -177.2(3) . . . . ?
La2 La3 N17 N18 7.0(3) . . . . ?
La2 La3 N17 C54 147(3) . . . . ?
La2 La3 N16 C51 136(3) . . . . ?
La2 La3 N16 N15 -92.05(17) . . . . ?
La2 La3 N4 C14 177.1(3) . . . . ?
La2 La3 N4 N3 -15.9(2) . . . . ?
La2 La3 N18 N17 -176.32(14) . . . . ?
La2 La3 N18 C56 91(4) . . . . ?
La2 La3 N15 N16 100.52(17) . . . . ?
La2 La3 N15 C49 -153(4) . . . . ?
La2 La1 O1 C6 174.1(3) . . . . ?
La2 La1 N11 N12 97.22(17) . . . . ?
La2 La1 N11 C39 -162.8(12) . . . . ?
La2 La1 O3 C22 -173.7(3) . . . . ?
La2 La1 N1 N2 7.5(2) . . . . ?
La2 La1 N1 C2 -172.0(3) . . . . ?
La2 La1 O5 C61 110.3(2) . . . . ?
La2 La1 O5 C58 -119.0(3) . . . . ?
La2 La1 N10 N9 30.7(4) . . . . ?
La2 La1 N10 C36 -169.9(17) . . . . ?
La2 La1 N8 N7 -46.7(2) . . . . ?
La2 La1 N8 C17 171.4(3) . . . . ?
La2 La1 N9 N10 -168.91(13) . . . . ?
La2 La1 N9 C34 151(4) . . . . ?
La2 La1 N12 N11 -94.43(17) . . . . ?
La2 La1 N12 C41 163.2(11) . . . . ?
La2 O2 C21 C9 40.3(3) . . . . ?
La2 O2 C21 N3 159.35(17) . . . . ?
La2 O2 C21 C10 -80.9(3) . . . . ?
La2 O4 C27 N6 -158.86(19) . . . . ?
La2 O4 C27 C26 -39.8(3) . . . . ?
La2 O4 C27 C25 81.1(3) . . . . ?
La2 O1 C6 N2 -159.48(18) . . . . ?
La2 O1 C6 C7 -40.8(3) . . . . ?
La2 O1 C6 C8 80.8(3) . . . . ?
La2 O6 C62 C63 118.0(3) . . . . ?
La2 O6 C65 C64 -106.7(3) . . . . ?
La2 O3 C22 N7 156.77(18) . . . . ?
La2 O3 C22 C24 -82.6(3) . . . . ?
La2 O3 C22 C23 39.6(3) . . . . ?
La2 N14 N13 C44 177.9(3) . . . . ?
La2 N14 C46 C45 -153(3) . . . . ?
La2 N14 C46 C47 26(3) . . . . ?
La2 N13 C44 C45 79(8) . . . . ?
La2 N13 C44 C43 -102(8) . . . . ?
La3 La2 La1 O1 -78.30(9) . . . . ?
La3 La2 La1 N11 -8.19(7) . . . . ?
La3 La2 La1 O3 77.23(9) . . . . ?
La3 La2 La1 N1 -87.74(6) . . . . ?
La3 La2 La1 O5 -176.57(6) . . . . ?
La3 La2 La1 N10 166.8(2) . . . . ?
La3 La2 La1 N8 101.30(6) . . . . ?
La3 La2 La1 N9 -171.19(9) . . . . ?
La3 La2 La1 N12 25.75(8) . . . . ?
La3 La2 O2 C21 173.8(3) . . . . ?
La3 La2 O4 C27 -178.9(3) . . . . ?
La3 La2 O1 La1 125.06(6) . . . . ?
La3 La2 O1 C6 -49.6(2) . . . . ?
La3 La2 O6 C62 114.6(2) . . . . ?
La3 La2 O6 C65 -114.9(2) . . . . ?
La3 La2 O3 La1 -125.39(6) . . . . ?
La3 La2 O3 C22 48.5(2) . . . . ?
La3 La2 N14 N13 100.09(16) . . . . ?
La3 La2 N14 C46 -107(3) . . . . ?
La3 La2 N13 N14 -97.43(17) . . . . ?
La3 La2 N13 C44 -177(100) . . . . ?
La3 O2 C21 C9 -147.48(19) . . . . ?
La3 O2 C21 N3 -28.4(4) . . . . ?
La3 O2 C21 C10 91.4(3) . . . . ?
La3 O4 C27 N6 22.5(4) . . . . ?
La3 O4 C27 C26 141.5(2) . . . . ?
La3 O4 C27 C25 -97.6(3) . . . . ?
La3 O6 C62 C63 -143.0(3) . . . . ?
La3 O6 C65 C64 153.6(2) . . . . ?
La3 N5 C29 C30 -147.9(3) . . . . ?
La3 N5 C29 C28 32.2(5) . . . . ?
La3 N17 N18 C56 175.8(3) . . . . ?
La3 N17 C54 C55 -139(2) . . . . ?
La3 N17 C54 C53 40(3) . . . . ?
La3 N16 C51 C50 132(3) . . . . ?
La3 N16 C51 C52 -51(3) . . . . ?
La3 N16 N15 C49 -176.7(3) . . . . ?
La3 N4 C14 C13 167.5(2) . . . . ?
La3 N4 C14 C15 -12.0(6) . . . . ?
La3 N4 N3 C21 -1.8(3) . . . . ?
La3 N4 N3 C12 -170.1(2) . . . . ?
La3 N18 C56 C55 92(4) . . . . ?
La3 N18 C56 C57 -88(4) . . . . ?
La3 N15 C49 C50 -105(4) . . . . ?
La3 N15 C49 C48 75(4) . . . . ?
La1 La2 La3 O2 79.08(9) . . . . ?
La1 La2 La3 O4 -72.93(9) . . . . ?
La1 La2 La3 O6 -178.62(6) . . . . ?
La1 La2 La3 N5 -94.19(6) . . . . ?
La1 La2 La3 N17 177.52(15) . . . . ?
La1 La2 La3 N16 14.60(7) . . . . ?
La1 La2 La3 N4 91.11(6) . . . . ?
La1 La2 La3 N18 -178.14(8) . . . . ?
La1 La2 La3 N15 -19.78(7) . . . . ?
La1 La2 O2 La3 -124.46(6) . . . . ?
La1 La2 O2 C21 49.3(2) . . . . ?
La1 La2 O4 La3 128.42(6) . . . . ?
La1 La2 O4 C27 -50.5(2) . . . . ?
La1 La2 O1 C6 -174.6(3) . . . . ?
La1 La2 O6 La3 25.0(11) . . . . ?
La1 La2 O6 C62 139.6(10) . . . . ?
La1 La2 O6 C65 -89.9(11) . . . . ?
La1 La2 O3 C22 173.9(3) . . . . ?
La1 La2 N14 N13 -101.16(16) . . . . ?
La1 La2 N14 C46 52(3) . . . . ?
La1 La2 N13 N14 89.33(17) . . . . ?
La1 La2 N13 C44 10(8) . . . . ?
La1 O1 C6 N2 27.1(4) . . . . ?
La1 O1 C6 C7 145.8(2) . . . . ?
La1 O1 C6 C8 -92.6(3) . . . . ?
La1 N11 N12 C41 165.7(3) . . . . ?
La1 N11 C39 C40 -96.3(12) . . . . ?
La1 N11 C39 C38 81.4(12) . . . . ?
La1 O3 C22 N7 -30.3(3) . . . . ?
La1 O3 C22 C24 90.3(3) . . . . ?
La1 O3 C22 C23 -147.5(2) . . . . ?
La1 N1 C2 C1 -1.1(5) . . . . ?
La1 N1 C2 C3 -179.9(2) . . . . ?
La1 O5 C61 C60 141.8(3) . . . . ?
La1 O5 C58 C59B -152.1(4) . . . . ?
La1 O5 C58 C59 -123.7(6) . . . . ?
La1 N10 N9 C34 177.7(2) . . . . ?
La1 N10 C36 C35 -159.2(17) . . . . ?
La1 N10 C36 C37 21(2) . . . . ?
La1 N8 C17 C18 142.8(3) . . . . ?
La1 N8 C17 C16 -36.0(5) . . . . ?
La1 N9 C34 C35 40(5) . . . . ?
La1 N9 C34 C33 -139(4) . . . . ?
La1 N12 C41 C40 99.0(11) . . . . ?
La1 N12 C41 C42 -78.1(12) . . . . ?
O2 La2 La3 O4 -152.01(12) . . . . ?
O2 La2 La3 O6 102.30(11) . . . . ?
O2 La2 La3 N5 -173.27(10) . . . . ?
O2 La2 La3 N17 98.44(17) . . . . ?
O2 La2 La3 N16 -64.48(11) . . . . ?
O2 La2 La3 N4 12.03(10) . . . . ?
O2 La2 La3 N18 102.78(12) . . . . ?
O2 La2 La3 N15 -98.86(11) . . . . ?
O2 La2 La1 O1 -38.15(10) . . . . ?
O2 La2 La1 N11 31.96(9) . . . . ?
O2 La2 La1 O3 117.39(10) . . . . ?
O2 La2 La1 N1 -47.58(8) . . . . ?
O2 La2 La1 O5 -136.41(8) . . . . ?
O2 La2 La1 N10 -153.1(3) . . . . ?
O2 La2 La1 N8 141.46(8) . . . . ?
O2 La2 La1 N9 -131.03(10) . . . . ?
O2 La2 La1 N12 65.91(9) . . . . ?
O2 La2 O4 La3 17.07(7) . . . . ?
O2 La2 O4 C27 -161.8(2) . . . . ?
O2 La2 O1 La1 146.64(9) . . . . ?
O2 La2 O1 C6 -28.0(2) . . . . ?
O2 La2 O6 La3 -40.38(6) . . . . ?
O2 La2 O6 C62 74.3(2) . . . . ?
O2 La2 O6 C65 -155.3(2) . . . . ?
O2 La2 O3 La1 -84.80(10) . . . . ?
O2 La2 O3 C22 89.1(2) . . . . ?
O2 La2 N14 N13 60.4(2) . . . . ?
O2 La2 N14 C46 -147(3) . . . . ?
O2 La2 N13 N14 -137.14(16) . . . . ?
O2 La2 N13 C44 143(8) . . . . ?
O2 La3 O4 La2 -17.14(8) . . . . ?
O2 La3 O4 C27 161.7(3) . . . . ?
O2 La3 O6 La2 40.24(6) . . . . ?
O2 La3 O6 C62 -77.4(2) . . . . ?
O2 La3 O6 C65 159.5(2) . . . . ?
O2 La3 N5 N6 32.4(2) . . . . ?
O2 La3 N5 C29 177.7(3) . . . . ?
O2 La3 N17 N18 71.0(2) . . . . ?
O2 La3 N17 C54 -149(3) . . . . ?
O2 La3 N16 C51 104(3) . . . . ?
O2 La3 N16 N15 -123.96(17) . . . . ?
O2 La3 N4 C14 -174.8(4) . . . . ?
O2 La3 N4 N3 -7.8(2) . . . . ?
O2 La3 N18 N17 -133.55(16) . . . . ?
O2 La3 N18 C56 134(4) . . . . ?
O2 La3 N15 N16 62.33(18) . . . . ?
O2 La3 N15 C49 168(4) . . . . ?
O2 C21 N3 N4 16.2(4) . . . . ?
O2 C21 N3 C12 -177.6(3) . . . . ?
O2 C21 C10 C8 91.6(4) . . . . ?
O4 La2 La3 O2 152.01(12) . . . . ?
O4 La2 La3 O6 -105.69(11) . . . . ?
O4 La2 La3 N5 -21.26(11) . . . . ?
O4 La2 La3 N17 -109.55(17) . . . . ?
O4 La2 La3 N16 87.53(11) . . . . ?
O4 La2 La3 N4 164.04(11) . . . . ?
O4 La2 La3 N18 -105.21(12) . . . . ?
O4 La2 La3 N15 53.15(11) . . . . ?
O4 La2 La1 O1 -116.09(11) . . . . ?
O4 La2 La1 N11 -45.98(9) . . . . ?
O4 La2 La1 O3 39.44(11) . . . . ?
O4 La2 La1 N1 -125.53(8) . . . . ?
O4 La2 La1 O5 145.64(8) . . . . ?
O4 La2 La1 N10 129.0(3) . . . . ?
O4 La2 La1 N8 63.51(8) . . . . ?
O4 La2 La1 N9 151.03(11) . . . . ?
O4 La2 La1 N12 -12.03(10) . . . . ?
O4 La2 O2 La3 -17.07(8) . . . . ?
O4 La2 O2 C21 156.7(2) . . . . ?
O4 La2 O1 La1 84.24(11) . . . . ?
O4 La2 O1 C6 -90.4(2) . . . . ?
O4 La2 O6 La3 39.00(6) . . . . ?
O4 La2 O6 C62 153.6(3) . . . . ?
O4 La2 O6 C65 -75.9(2) . . . . ?
O4 La2 O3 La1 -144.53(9) . . . . ?
O4 La2 O3 C22 29.4(2) . . . . ?
O4 La2 N14 N13 136.81(16) . . . . ?
O4 La2 N14 C46 -70(3) . . . . ?
O4 La2 N13 N14 -55.9(2) . . . . ?
O4 La2 N13 C44 -135(8) . . . . ?
O4 La3 O2 La2 16.88(7) . . . . ?
O4 La3 O2 C21 -156.1(3) . . . . ?
O4 La3 O6 La2 -38.35(6) . . . . ?
O4 La3 O6 C62 -156.0(2) . . . . ?
O4 La3 O6 C65 80.9(2) . . . . ?
O4 La3 N5 N6 23.57(19) . . . . ?
O4 La3 N5 C29 168.9(4) . . . . ?
O4 La3 N17 N18 -63.7(2) . . . . ?
O4 La3 N17 C54 76(3) . . . . ?
O4 La3 N16 C51 172(3) . . . . ?
O4 La3 N16 N15 -55.18(18) . . . . ?
O4 La3 N4 C14 -171.2(3) . . . . ?
O4 La3 N4 N3 -4.2(3) . . . . ?
O4 La3 N18 N17 141.33(16) . . . . ?
O4 La3 N18 C56 49(4) . . . . ?
O4 La3 N15 N16 127.99(18) . . . . ?
O4 La3 N15 C49 -126(4) . . . . ?
O4 C27 N6 N5 5.0(4) . . . . ?
O4 C27 N6 C31 -175.4(3) . . . . ?
O4 C27 C26 C23 90.3(3) . . . . ?
O4 C27 C25 C24 -90.6(4) . . . . ?
C27 N6 N5 La3 -24.5(4) . . . . ?
C27 N6 N5 C29 -179.9(3) . . . . ?
C27 N6 C31 C30 -179.8(3) . . . . ?
C27 N6 C31 C32 -1.7(6) . . . . ?
C27 C26 C23 C22 0.3(5) . . . . ?
O1 La2 La3 O2 39.00(10) . . . . ?
O1 La2 La3 O4 -113.01(11) . . . . ?
O1 La2 La3 O6 141.30(9) . . . . ?
O1 La2 La3 N5 -134.27(8) . . . . ?
O1 La2 La3 N17 137.44(16) . . . . ?
O1 La2 La3 N16 -25.47(9) . . . . ?
O1 La2 La3 N4 51.03(8) . . . . ?
O1 La2 La3 N18 141.78(10) . . . . ?
O1 La2 La3 N15 -59.86(9) . . . . ?
O1 La2 La1 N11 70.11(11) . . . . ?
O1 La2 La1 O3 155.53(12) . . . . ?
O1 La2 La1 N1 -9.43(11) . . . . ?
O1 La2 La1 O5 -98.27(11) . . . . ?
O1 La2 La1 N10 -114.9(3) . . . . ?
O1 La2 La1 N8 179.60(11) . . . . ?
O1 La2 La1 N9 -92.88(12) . . . . ?
O1 La2 La1 N12 104.06(12) . . . . ?
O1 La2 O2 La3 -145.75(9) . . . . ?
O1 La2 O2 C21 28.0(2) . . . . ?
O1 La2 O4 La3 88.53(10) . . . . ?
O1 La2 O4 C27 -90.4(2) . . . . ?
O1 La2 O6 La3 -74.05(13) . . . . ?
O1 La2 O6 C62 40.6(3) . . . . ?
O1 La2 O6 C65 171.1(2) . . . . ?
O1 La2 O3 La1 -15.08(8) . . . . ?
O1 La2 O3 C22 158.8(2) . . . . ?
O1 La2 N14 N13 -66.58(19) . . . . ?
O1 La2 N14 C46 86(3) . . . . ?
O1 La2 N13 N14 127.34(17) . . . . ?
O1 La2 N13 C44 48(8) . . . . ?
O1 La1 N11 N12 130.11(17) . . . . ?
O1 La1 N11 C39 -129.9(12) . . . . ?
O1 La1 O3 La2 14.92(8) . . . . ?
O1 La1 O3 C22 -158.8(2) . . . . ?
O1 La1 N1 N2 1.3(2) . . . . ?
O1 La1 N1 C2 -178.2(4) . . . . ?
O1 La1 O5 C61 72.1(2) . . . . ?
O1 La1 O5 C58 -157.2(3) . . . . ?
O1 La1 N10 N9 -60.7(2) . . . . ?
O1 La1 N10 C36 98.7(19) . . . . ?
O1 La1 N8 N7 -46.4(2) . . . . ?
O1 La1 N8 C17 171.7(3) . . . . ?
O1 La1 N9 N10 145.65(16) . . . . ?
O1 La1 N9 C34 105(4) . . . . ?
O1 La1 N12 N11 -56.69(19) . . . . ?
O1 La1 N12 C41 -159.0(11) . . . . ?
O1 C6 C7 C9 91.6(4) . . . . ?
O1 C6 C8 C10 -90.6(4) . . . . ?
O6 La2 La3 O2 -102.30(11) . . . . ?
O6 La2 La3 O4 105.69(11) . . . . ?
O6 La2 La3 N5 84.43(9) . . . . ?
O6 La2 La3 N17 -3.85(16) . . . . ?
O6 La2 La3 N16 -166.77(9) . . . . ?
O6 La2 La3 N4 -90.26(9) . . . . ?
O6 La2 La3 N18 0.48(10) . . . . ?
O6 La2 La3 N15 158.84(9) . . . . ?
O6 La2 La1 O1 -102.4(11) . . . . ?
O6 La2 La1 N11 -32.3(11) . . . . ?
O6 La2 La1 O3 53.2(11) . . . . ?
O6 La2 La1 N1 -111.8(11) . . . . ?
O6 La2 La1 O5 159.4(11) . . . . ?
O6 La2 La1 N10 142.7(11) . . . . ?
O6 La2 La1 N8 77.2(11) . . . . ?
O6 La2 La1 N9 164.7(11) . . . . ?
O6 La2 La1 N12 1.7(11) . . . . ?
O6 La2 O2 La3 53.05(8) . . . . ?
O6 La2 O2 C21 -133.2(2) . . . . ?
O6 La2 O4 La3 -50.93(8) . . . . ?
O6 La2 O4 C27 130.2(2) . . . . ?
O6 La2 O1 La1 175.91(8) . . . . ?
O6 La2 O1 C6 1.3(3) . . . . ?
O6 La2 O3 La1 -176.74(8) . . . . ?
O6 La2 O3 C22 -2.9(3) . . . . ?
O6 La2 N14 N13 80.75(17) . . . . ?
O6 La2 N14 C46 -126(3) . . . . ?
O6 La2 N13 N14 -89.96(17) . . . . ?
O6 La2 N13 C44 -170(8) . . . . ?
O6 La3 O2 La2 -53.37(8) . . . . ?
O6 La3 O2 C21 133.6(3) . . . . ?
O6 La3 O4 La2 51.47(8) . . . . ?
O6 La3 O4 C27 -129.7(2) . . . . ?
O6 La3 N5 N6 83.7(2) . . . . ?
O6 La3 N5 C29 -130.9(3) . . . . ?
O6 La3 N17 N18 4.10(18) . . . . ?
O6 La3 N17 C54 144(3) . . . . ?
O6 La3 N16 C51 112(3) . . . . ?
O6 La3 N16 N15 -116.1(2) . . . . ?
O6 La3 N4 C14 130.4(3) . . . . ?
O6 La3 N4 N3 -62.6(2) . . . . ?
O6 La3 N18 N17 -175.96(18) . . . . ?
O6 La3 N18 C56 91(4) . . . . ?
O6 La3 N15 N16 132.44(18) . . . . ?
O6 La3 N15 C49 -121(4) . . . . ?
O6 C62 C63 C64 -0.4(4) . . . . ?
O6 C65 C64 C63 -27.2(4) . . . . ?
N6 C27 C26 C23 -151.6(3) . . . . ?
N6 C27 C25 C24 150.6(3) . . . . ?
N6 N5 C29 C30 -0.5(4) . . . . ?
N6 N5 C29 C28 179.6(3) . . . . ?
N11 La1 O1 La2 -116.94(10) . . . . ?
N11 La1 O1 C6 57.1(3) . . . . ?
N11 La1 O3 La2 104.71(10) . . . . ?
N11 La1 O3 C22 -69.0(2) . . . . ?
N11 La1 N1 N2 -101.0(2) . . . . ?
N11 La1 N1 C2 79.5(3) . . . . ?
N11 La1 O5 C61 73.0(4) . . . . ?
N11 La1 O5 C58 -156.2(3) . . . . ?
N11 La1 N10 N9 -154.00(18) . . . . ?
N11 La1 N10 C36 5.3(19) . . . . ?
N11 La1 N8 N7 63.9(2) . . . . ?
N11 La1 N8 C17 -78.1(3) . . . . ?
N11 La1 N9 N10 28.8(2) . . . . ?
N11 La1 N9 C34 -12(4) . . . . ?
N11 La1 N12 C41 -102.4(12) . . . . ?
N11 N12 C41 C40 0.9(4) . . . . ?
N11 N12 C41 C42 -176.2(3) . . . . ?
N11 C39 C40 C41 0.8(5) . . . . ?
N2 N1 C2 C1 179.4(3) . . . . ?
N2 N1 C2 C3 0.5(4) . . . . ?
N2 C6 C7 C9 -150.5(3) . . . . ?
N2 C6 C8 C10 150.5(3) . . . . ?
N2 C4 C3 C2 -1.6(4) . . . . ?
N7 N8 C17 C18 -0.6(4) . . . . ?
N7 N8 C17 C16 -179.4(3) . . . . ?
N7 C19 C18 C17 -0.5(4) . . . . ?
O3 La2 La3 O2 117.96(10) . . . . ?
O3 La2 La3 O4 -34.05(11) . . . . ?
O3 La2 La3 O6 -139.74(8) . . . . ?
O3 La2 La3 N5 -55.31(8) . . . . ?
O3 La2 La3 N17 -143.60(16) . . . . ?
O3 La2 La3 N16 53.48(9) . . . . ?
O3 La2 La3 N4 129.99(8) . . . . ?
O3 La2 La3 N18 -139.26(10) . . . . ?
O3 La2 La3 N15 19.10(9) . . . . ?
O3 La2 La1 O1 -155.53(12) . . . . ?
O3 La2 La1 N11 -85.43(11) . . . . ?
O3 La2 La1 N1 -164.97(11) . . . . ?
O3 La2 La1 O5 106.20(11) . . . . ?
O3 La2 La1 N10 89.6(3) . . . . ?
O3 La2 La1 N8 24.07(11) . . . . ?
O3 La2 La1 N9 111.58(13) . . . . ?
O3 La2 La1 N12 -51.48(12) . . . . ?
O3 La2 O2 La3 -84.38(10) . . . . ?
O3 La2 O2 C21 89.4(2) . . . . ?
O3 La2 O4 La3 149.90(9) . . . . ?
O3 La2 O4 C27 -29.0(2) . . . . ?
O3 La2 O1 La1 14.76(8) . . . . ?
O3 La2 O1 C6 -159.9(2) . . . . ?
O3 La2 O6 La3 75.52(12) . . . . ?
O3 La2 O6 C62 -169.8(2) . . . . ?
O3 La2 O6 C65 -39.4(3) . . . . ?
O3 La2 N14 N13 -135.50(17) . . . . ?
O3 La2 N14 C46 17(3) . . . . ?
O3 La2 N13 N14 51.93(19) . . . . ?
O3 La2 N13 C44 -28(8) . . . . ?
O3 La1 O1 La2 -14.64(8) . . . . ?
O3 La1 O1 C6 159.4(3) . . . . ?
O3 La1 N11 N12 61.89(18) . . . . ?
O3 La1 N11 C39 161.9(12) . . . . ?
O3 La1 N1 N2 -3.2(3) . . . . ?
O3 La1 N1 C2 177.3(3) . . . . ?
O3 La1 O5 C61 145.4(2) . . . . ?
O3 La1 O5 C58 -83.8(3) . . . . ?
O3 La1 N10 N9 98.88(19) . . . . ?
O3 La1 N10 C36 -101.8(19) . . . . ?
O3 La1 N8 N7 -31.24(19) . . . . ?
O3 La1 N8 C17 -173.2(4) . . . . ?
O3 La1 N9 N10 -119.28(17) . . . . ?
O3 La1 N9 C34 -160(4) . . . . ?
O3 La1 N12 N11 -120.70(18) . . . . ?
O3 La1 N12 C41 136.9(11) . . . . ?
N1 La1 O1 La2 169.18(12) . . . . ?
N1 La1 O1 C6 -16.8(2) . . . . ?
N1 La1 N11 N12 -171.39(19) . . . . ?
N1 La1 N11 C39 -71.4(12) . . . . ?
N1 La1 O3 La2 19.15(14) . . . . ?
N1 La1 O3 C22 -154.5(2) . . . . ?
N1 La1 O5 C61 15.5(2) . . . . ?
N1 La1 O5 C58 146.2(3) . . . . ?
N1 La1 N10 N9 -75.49(17) . . . . ?
N1 La1 N10 C36 83.8(19) . . . . ?
N1 La1 N8 N7 -170.8(4) . . . . ?
N1 La1 N8 C17 47.2(6) . . . . ?
N1 La1 N9 N10 102.03(17) . . . . ?
N1 La1 N9 C34 61(4) . . . . ?
N1 La1 N12 N11 9.0(2) . . . . ?
N1 La1 N12 C41 -93.4(11) . . . . ?
N1 N2 C6 O1 -22.2(4) . . . . ?
N1 N2 C6 C7 -139.6(3) . . . . ?
N1 N2 C6 C8 97.3(3) . . . . ?
N1 N2 C4 C3 2.0(4) . . . . ?
N1 N2 C4 C5 -178.2(3) . . . . ?
N1 C2 C3 C4 0.7(4) . . . . ?
O5 La1 O1 La2 62.76(9) . . . . ?
O5 La1 O1 C6 -123.2(3) . . . . ?
O5 La1 N11 N12 129.2(3) . . . . ?
O5 La1 N11 C39 -130.8(11) . . . . ?
O5 La1 O3 La2 -57.37(9) . . . . ?
O5 La1 O3 C22 129.0(2) . . . . ?
O5 La1 N1 N2 63.3(2) . . . . ?
O5 La1 N1 C2 -116.2(3) . . . . ?
O5 La1 N10 N9 16.23(19) . . . . ?
O5 La1 N10 C36 175.6(19) . . . . ?
O5 La1 N8 N7 -102.1(2) . . . . ?
O5 La1 N8 C17 116.0(3) . . . . ?
O5 La1 N9 N10 -164.37(18) . . . . ?
O5 La1 N9 C34 155(4) . . . . ?
O5 La1 N12 N11 -143.9(2) . . . . ?
O5 La1 N12 C41 113.7(11) . . . . ?
O5 C61 C60 C59B 8.8(6) . . . . ?
O5 C61 C60 C59 -18.9(6) . . . . ?
O5 C58 C59B C60 24.3(7) . . . . ?
O5 C58 C59 C60 -21.0(9) . . . . ?
N5 La3 O2 La2 8.62(13) . . . . ?
N5 La3 O2 C21 -164.4(2) . . . . ?
N5 La3 O4 La2 155.46(12) . . . . ?
N5 La3 O4 C27 -25.7(2) . . . . ?
N5 La3 O6 La2 -96.17(7) . . . . ?
N5 La3 O6 C62 146.2(2) . . . . ?
N5 La3 O6 C65 23.1(2) . . . . ?
N5 La3 N17 N18 -82.86(17) . . . . ?
N5 La3 N17 C54 57(3) . . . . ?
N5 La3 N16 C51 -124(3) . . . . ?
N5 La3 N16 N15 8.32(19) . . . . ?
N5 La3 N4 C14 29.1(7) . . . . ?
N5 La3 N4 N3 -164.0(4) . . . . ?
N5 La3 N18 N17 94.19(17) . . . . ?
N5 La3 N18 C56 2(4) . . . . ?
N5 La3 N15 N16 -171.69(19) . . . . ?
N5 La3 N15 C49 -66(4) . . . . ?
N5 N6 C31 C30 -0.2(4) . . . . ?
N5 N6 C31 C32 177.9(3) . . . . ?
N14 La2 La3 O2 -128.71(11) . . . . ?
N14 La2 La3 O4 79.28(12) . . . . ?
N14 La2 La3 O6 -26.41(10) . . . . ?
N14 La2 La3 N5 58.02(10) . . . . ?
N14 La2 La3 N17 -30.27(16) . . . . ?
N14 La2 La3 N16 166.82(10) . . . . ?
N14 La2 La3 N4 -116.68(9) . . . . ?
N14 La2 La3 N18 -25.93(11) . . . . ?
N14 La2 La3 N15 132.43(10) . . . . ?
N14 La2 La1 O1 127.16(11) . . . . ?
N14 La2 La1 N11 -162.73(10) . . . . ?
N14 La2 La1 O3 -77.30(11) . . . . ?
N14 La2 La1 N1 117.73(9) . . . . ?
N14 La2 La1 O5 28.89(9) . . . . ?
N14 La2 La1 N10 12.3(3) . . . . ?
N14 La2 La1 N8 -53.23(9) . . . . ?
N14 La2 La1 N9 34.28(11) . . . . ?
N14 La2 La1 N12 -128.78(10) . . . . ?
N14 La2 O2 La3 75.49(13) . . . . ?
N14 La2 O2 C21 -110.8(2) . . . . ?
N14 La2 O4 La3 -114.92(10) . . . . ?
N14 La2 O4 C27 66.2(2) . . . . ?
N14 La2 O1 La1 -68.16(12) . . . . ?
N14 La2 O1 C6 117.2(2) . . . . ?
N14 La2 O6 La3 155.98(9) . . . . ?
N14 La2 O6 C62 -89.4(2) . . . . ?
N14 La2 O6 C65 41.1(2) . . . . ?
N14 La2 O3 La1 109.51(10) . . . . ?
N14 La2 O3 C22 -76.6(2) . . . . ?
N14 La2 N13 C44 -80(8) . . . . ?
N14 N13 C44 C45 0.3(4) . . . . ?
N14 N13 C44 C43 179.5(3) . . . . ?
N14 C46 C45 C44 0.7(4) . . . . ?
N17 La3 O2 La2 -137.10(11) . . . . ?
N17 La3 O2 C21 49.9(3) . . . . ?
N17 La3 O4 La2 133.44(13) . . . . ?
N17 La3 O4 C27 -47.7(3) . . . . ?
N17 La3 O6 La2 178.22(7) . . . . ?
N17 La3 O6 C62 60.6(2) . . . . ?
N17 La3 O6 C65 -62.5(2) . . . . ?
N17 La3 N5 N6 -168.9(2) . . . . ?
N17 La3 N5 C29 -23.6(3) . . . . ?
N17 La3 N16 C51 -37(3) . . . . ?
N17 La3 N16 N15 95.44(18) . . . . ?
N17 La3 N4 C14 23.5(3) . . . . ?
N17 La3 N4 N3 -169.5(2) . . . . ?
N17 La3 N18 C56 -93(4) . . . . ?
N17 La3 N15 N16 -87.09(18) . . . . ?
N17 La3 N15 C49 19(4) . . . . ?
N17 N18 C56 C55 0.8(4) . . . . ?
N17 N18 C56 C57 -179.1(4) . . . . ?
C9 C21 N3 N4 134.1(3) . . . . ?
C9 C21 N3 C12 -59.8(4) . . . . ?
C9 C21 C10 C8 -27.2(4) . . . . ?
C21 C9 C7 C6 0.7(5) . . . . ?
C21 C10 C8 C6 -0.6(5) . . . . ?
N10 La1 O1 La2 152.07(13) . . . . ?
N10 La1 O1 C6 -33.9(3) . . . . ?
N10 La1 N11 N12 -81.43(18) . . . . ?
N10 La1 N11 C39 18.6(12) . . . . ?
N10 La1 O3 La2 -153.70(11) . . . . ?
N10 La1 O3 C22 32.6(3) . . . . ?
N10 La1 N1 N2 172.5(2) . . . . ?
N10 La1 N1 C2 -7.1(3) . . . . ?
N10 La1 O5 C61 -74.4(2) . . . . ?
N10 La1 O5 C58 56.4(3) . . . . ?
N10 La1 N8 N7 147.7(2) . . . . ?
N10 La1 N8 C17 5.7(3) . . . . ?
N10 La1 N9 C34 -41(4) . . . . ?
N10 La1 N12 N11 95.42(18) . . . . ?
N10 La1 N12 C41 -6.9(11) . . . . ?
N10 N9 C34 C35 -0.2(4) . . . . ?
N10 N9 C34 C33 -178.4(3) . . . . ?
N10 C36 C35 C34 0.5(4) . . . . ?
N8 La1 O1 La2 -0.49(13) . . . . ?
N8 La1 O1 C6 173.6(2) . . . . ?
N8 La1 N11 N12 -0.46(19) . . . . ?
N8 La1 N11 C39 99.6(12) . . . . ?
N8 La1 O3 La2 -151.90(12) . . . . ?
N8 La1 O3 C22 34.4(2) . . . . ?
N8 La1 N1 N2 131.4(4) . . . . ?
N8 La1 N1 C2 -48.1(6) . . . . ?
N8 La1 O5 C61 -154.4(2) . . . . ?
N8 La1 O5 C58 -23.6(3) . . . . ?
N8 La1 N10 N9 97.31(17) . . . . ?
N8 La1 N10 C36 -103.4(19) . . . . ?
N8 La1 N9 N10 -79.88(17) . . . . ?
N8 La1 N9 C34 -120(4) . . . . ?
N8 La1 N12 N11 179.55(19) . . . . ?
N8 La1 N12 C41 77.2(11) . . . . ?
N8 N7 C19 C18 0.1(4) . . . . ?
N8 N7 C19 C20 179.2(3) . . . . ?
N8 N7 C22 O3 -6.3(4) . . . . ?
N8 N7 C22 C24 -125.9(3) . . . . ?
N8 N7 C22 C23 110.6(3) . . . . ?
N8 C17 C18 C19 0.7(4) . . . . ?
N16 La3 O2 La2 123.02(9) . . . . ?
N16 La3 O2 C21 -50.0(2) . . . . ?
N16 La3 O4 La2 -105.04(10) . . . . ?
N16 La3 O4 C27 73.8(2) . . . . ?
N16 La3 O6 La2 31.4(2) . . . . ?
N16 La3 O6 C62 -86.2(3) . . . . ?
N16 La3 O6 C65 150.7(2) . . . . ?
N16 La3 N5 N6 -76.6(2) . . . . ?
N16 La3 N5 C29 68.7(3) . . . . ?
N16 La3 N17 N18 171.21(17) . . . . ?
N16 La3 N17 C54 -49(3) . . . . ?
N16 La3 N4 C14 -71.4(4) . . . . ?
N16 La3 N4 N3 95.5(2) . . . . ?
N16 La3 N18 N17 -10.6(2) . . . . ?
N16 La3 N18 C56 -103(4) . . . . ?
N16 La3 N15 C49 106(4) . . . . ?
N16 C51 C50 C49 -0.5(4) . . . . ?
N16 N15 C49 C50 -0.1(4) . . . . ?
N16 N15 C49 C48 -179.4(3) . . . . ?
N4 La3 O2 La2 -166.19(12) . . . . ?
N4 La3 O2 C21 20.8(2) . . . . ?
N4 La3 O4 La2 -20.57(14) . . . . ?
N4 La3 O4 C27 158.2(2) . . . . ?
N4 La3 O6 La2 93.68(7) . . . . ?
N4 La3 O6 C62 -23.9(2) . . . . ?
N4 La3 O6 C65 -147.0(2) . . . . ?
N4 La3 N5 N6 -174.4(4) . . . . ?
N4 La3 N5 C29 -29.1(7) . . . . ?
N4 La3 N17 N18 96.17(17) . . . . ?
N4 La3 N17 C54 -124(3) . . . . ?
N4 La3 N16 C51 46(3) . . . . ?
N4 La3 N16 N15 178.04(19) . . . . ?
N4 La3 N18 N17 -81.43(17) . . . . ?
N4 La3 N18 C56 -174(4) . . . . ?
N4 La3 N15 N16 -2.00(19) . . . . ?
N4 La3 N15 C49 104(4) . . . . ?
N4 C14 C13 C12 0.0(4) . . . . ?
C14 N4 N3 C21 169.1(3) . . . . ?
C14 N4 N3 C12 0.8(4) . . . . ?
N13 La2 La3 O2 -92.38(11) . . . . ?
N13 La2 La3 O4 115.61(12) . . . . ?
N13 La2 La3 O6 9.92(10) . . . . ?
N13 La2 La3 N5 94.35(10) . . . . ?
N13 La2 La3 N17 6.07(17) . . . . ?
N13 La2 La3 N16 -156.85(10) . . . . ?
N13 La2 La3 N4 -80.34(10) . . . . ?
N13 La2 La3 N18 10.40(11) . . . . ?
N13 La2 La3 N15 168.76(10) . . . . ?
N13 La2 La1 O1 93.73(11) . . . . ?
N13 La2 La1 N11 163.84(10) . . . . ?
N13 La2 La1 O3 -110.74(11) . . . . ?
N13 La2 La1 N1 84.29(9) . . . . ?
N13 La2 La1 O5 -4.54(10) . . . . ?
N13 La2 La1 N10 -21.2(3) . . . . ?
N13 La2 La1 N8 -86.67(9) . . . . ?
N13 La2 La1 N9 0.85(11) . . . . ?
N13 La2 La1 N12 -162.21(10) . . . . ?
N13 La2 O2 La3 105.76(10) . . . . ?
N13 La2 O2 C21 -80.5(2) . . . . ?
N13 La2 O4 La3 -87.77(12) . . . . ?
N13 La2 O4 C27 93.3(2) . . . . ?
N13 La2 O1 La1 -98.85(10) . . . . ?
N13 La2 O1 C6 86.5(2) . . . . ?
N13 La2 O6 La3 -170.87(9) . . . . ?
N13 La2 O6 C62 -56.2(2) . . . . ?
N13 La2 O6 C65 74.2(2) . . . . ?
N13 La2 O3 La1 84.74(11) . . . . ?
N13 La2 O3 C22 -101.4(2) . . . . ?
N13 La2 N14 C46 153(3) . . . . ?
N13 N14 C46 C45 -0.5(4) . . . . ?
N13 N14 C46 C47 178.6(3) . . . . ?
N13 C44 C45 C46 -0.6(4) . . . . ?
C6 N2 N1 La1 11.1(4) . . . . ?
C6 N2 N1 C2 -169.3(3) . . . . ?
C6 N2 C4 C3 168.0(3) . . . . ?
C6 N2 C4 C5 -12.2(6) . . . . ?
C46 N14 N13 La2 -177.8(3) . . . . ?
C46 N14 N13 C44 0.1(4) . . . . ?
N3 C21 C10 C8 -148.7(3) . . . . ?
N3 N4 C14 C13 -0.5(4) . . . . ?
N3 N4 C14 C15 -180.0(3) . . . . ?
N3 C12 C13 C14 0.5(4) . . . . ?
C26 C27 N6 N5 -112.8(3) . . . . ?
C26 C27 N6 C31 66.8(4) . . . . ?
C26 C27 C25 C24 28.3(4) . . . . ?
C26 C23 C22 N7 152.3(3) . . . . ?
C26 C23 C22 O3 -90.6(4) . . . . ?
C26 C23 C22 C24 29.7(4) . . . . ?
C51 N16 N15 La3 176.5(3) . . . . ?
C51 N16 N15 C49 -0.2(4) . . . . ?
C51 C50 C49 N15 0.3(4) . . . . ?
C51 C50 C49 C48 179.6(4) . . . . ?
N9 La1 O1 La2 117.44(10) . . . . ?
N9 La1 O1 C6 -68.5(3) . . . . ?
N9 La1 N11 N12 -96.13(19) . . . . ?
N9 La1 N11 C39 3.9(12) . . . . ?
N9 La1 O3 La2 -104.82(12) . . . . ?
N9 La1 O3 C22 81.5(3) . . . . ?
N9 La1 N1 N2 141.5(2) . . . . ?
N9 La1 N1 C2 -38.0(3) . . . . ?
N9 La1 O5 C61 -65.8(2) . . . . ?
N9 La1 O5 C58 65.0(3) . . . . ?
N9 La1 N10 C36 159(2) . . . . ?
N9 La1 N8 N7 179.1(2) . . . . ?
N9 La1 N8 C17 37.2(3) . . . . ?
N9 La1 N12 N11 98.79(18) . . . . ?
N9 La1 N12 C41 -3.6(11) . . . . ?
N9 N10 C36 C35 -0.6(4) . . . . ?
N9 N10 C36 C37 179.7(3) . . . . ?
N9 C34 C35 C36 -0.2(4) . . . . ?
C31 N6 N5 La3 155.8(2) . . . . ?
C31 N6 N5 C29 0.4(4) . . . . ?
C31 C30 C29 N5 0.4(4) . . . . ?
C31 C30 C29 C28 -179.7(4) . . . . ?
C19 N7 N8 La1 -153.9(2) . . . . ?
C19 N7 N8 C17 0.3(4) . . . . ?
C19 N7 C22 O3 -179.5(3) . . . . ?
C19 N7 C22 C24 60.9(4) . . . . ?
C19 N7 C22 C23 -62.6(4) . . . . ?
N12 La1 O1 La2 -90.59(11) . . . . ?
N12 La1 O1 C6 83.5(3) . . . . ?
N12 La1 N11 C39 100.0(12) . . . . ?
N12 La1 O3 La2 132.57(10) . . . . ?
N12 La1 O3 C22 -41.1(2) . . . . ?
N12 La1 N1 N2 -105.8(2) . . . . ?
N12 La1 N1 C2 74.6(3) . . . . ?
N12 La1 O5 C61 170.1(3) . . . . ?
N12 La1 O5 C58 -59.1(4) . . . . ?
N12 La1 N10 N9 174.14(18) . . . . ?
N12 La1 N10 C36 -26.5(19) . . . . ?
N12 La1 N8 N7 63.6(2) . . . . ?
N12 La1 N8 C17 -78.3(3) . . . . ?
N12 La1 N9 N10 -6.4(2) . . . . ?
N12 La1 N9 C34 -47(4) . . . . ?
N12 N11 C39 C40 -0.3(5) . . . . ?
N12 N11 C39 C38 177.4(4) . . . . ?
N12 C41 C40 C39 -1.0(5) . . . . ?
C7 C9 C21 O2 -92.6(4) . . . . ?
C7 C9 C21 N3 148.6(3) . . . . ?
C7 C9 C21 C10 27.2(4) . . . . ?
C7 C6 C8 C10 28.6(4) . . . . ?
C62 O6 C65 C64 27.6(4) . . . . ?
C62 C63 C64 C65 16.7(4) . . . . ?
C10 C21 N3 N4 -103.4(3) . . . . ?
C10 C21 N3 C12 62.7(4) . . . . ?
N18 La3 O2 La2 -101.09(10) . . . . ?
N18 La3 O2 C21 85.9(3) . . . . ?
N18 La3 O4 La2 98.87(11) . . . . ?
N18 La3 O4 C27 -82.3(3) . . . . ?
N18 La3 O6 La2 -179.58(9) . . . . ?
N18 La3 O6 C62 62.8(2) . . . . ?
N18 La3 O6 C65 -60.3(2) . . . . ?
N18 La3 N5 N6 159.7(2) . . . . ?
N18 La3 N5 C29 -55.0(3) . . . . ?
N18 La3 N17 C54 140(3) . . . . ?
N18 La3 N16 C51 -31(3) . . . . ?
N18 La3 N16 N15 100.97(18) . . . . ?
N18 La3 N4 C14 54.8(4) . . . . ?
N18 La3 N4 N3 -138.2(2) . . . . ?
N18 La3 N15 N16 -101.56(18) . . . . ?
N18 La3 N15 C49 5(4) . . . . ?
N18 N17 C54 C55 -0.1(4) . . . . ?
N18 N17 C54 C53 179.1(3) . . . . ?
C1 C2 C3 C4 -178.1(4) . . . . ?
C13 C12 N3 C21 -167.7(3) . . . . ?
C13 C12 N3 N4 -0.8(4) . . . . ?
C8 C6 C7 C9 -28.6(4) . . . . ?
N15 La3 O2 La2 94.81(10) . . . . ?
N15 La3 O2 C21 -78.2(2) . . . . ?
N15 La3 O4 La2 -131.00(10) . . . . ?
N15 La3 O4 C27 47.8(2) . . . . ?
N15 La3 O6 La2 -43.33(17) . . . . ?
N15 La3 O6 C62 -160.9(2) . . . . ?
N15 La3 O6 C65 76.0(3) . . . . ?
N15 La3 N5 N6 -72.0(2) . . . . ?
N15 La3 N5 C29 73.3(3) . . . . ?
N15 La3 N17 N18 -156.62(17) . . . . ?
N15 La3 N17 C54 -17(3) . . . . ?
N15 La3 N16 C51 -132(3) . . . . ?
N15 La3 N4 C14 -70.3(4) . . . . ?
N15 La3 N4 N3 96.6(2) . . . . ?
N15 La3 N18 N17 28.5(2) . . . . ?
N15 La3 N18 C56 -64(4) . . . . ?
N15 N16 C51 C50 0.4(4) . . . . ?
N15 N16 C51 C52 177.6(3) . . . . ?
C25 C27 N6 N5 124.1(3) . . . . ?
C25 C27 N6 C31 -56.3(4) . . . . ?
C25 C27 C26 C23 -29.0(4) . . . . ?
C25 C24 C22 N7 -151.7(3) . . . . ?
C25 C24 C22 O3 89.1(4) . . . . ?
C25 C24 C22 C23 -30.5(4) . . . . ?
C22 N7 N8 La1 31.9(3) . . . . ?
C22 N7 N8 C17 -173.9(3) . . . . ?
C22 N7 C19 C18 173.7(3) . . . . ?
C22 N7 C19 C20 -7.2(5) . . . . ?
C22 C24 C25 C27 1.4(5) . . . . ?
C54 N17 N18 La3 -176.2(3) . . . . ?
C54 N17 N18 C56 -0.5(4) . . . . ?
C54 C55 C56 N18 -0.9(4) . . . . ?
C54 C55 C56 C57 179.0(4) . . . . ?
C61 O5 C58 C59B -18.7(6) . . . . ?
C61 O5 C58 C59 9.7(7) . . . . ?
C61 C60 C59B C58 -20.3(7) . . . . ?
C61 C60 C59 C58 24.1(9) . . . . ?
C36 N10 N9 La1 -177.2(3) . . . . ?
C36 N10 N9 C34 0.5(4) . . . . ?
C65 O6 C62 C63 -17.0(4) . . . . ?
C16 C17 C18 C19 179.4(4) . . . . ?
C29 C30 C31 N6 -0.1(4) . . . . ?
C29 C30 C31 C32 -178.1(4) . . . . ?
C4 N2 N1 La1 178.8(2) . . . . ?
C4 N2 N1 C2 -1.6(4) . . . . ?
C4 N2 C6 O1 172.6(3) . . . . ?
C4 N2 C6 C7 55.2(5) . . . . ?
C4 N2 C6 C8 -67.9(4) . . . . ?
C56 C55 C54 N17 0.6(4) . . . . ?
C56 C55 C54 C53 -178.5(4) . . . . ?
C20 C19 C18 C17 -179.5(4) . . . . ?
C11 C12 N3 C21 12.6(5) . . . . ?
C11 C12 N3 N4 179.4(3) . . . . ?
C11 C12 C13 C14 -179.8(4) . . . . ?
C15 C14 C13 C12 179.4(4) . . . . ?
C47 C46 C45 C44 -178.3(4) . . . . ?
C39 N11 N12 La1 -166.1(3) . . . . ?
C39 N11 N12 C41 -0.4(4) . . . . ?
C5 C4 C3 C2 178.6(4) . . . . ?
C58 O5 C61 C60 6.5(4) . . . . ?
C33 C34 C35 C36 177.8(4) . . . . ?
C37 C36 C35 C34 -179.9(4) . . . . ?
C43 C44 C45 C46 -179.6(4) . . . . ?
C52 C51 C50 C49 -177.3(4) . . . . ?
C42 C41 C40 C39 175.6(4) . . . . ?
C38 C39 C40 C41 -176.6(5) . . . . ?
O8 C70 C71 C72 32.4(7) . . . . ?
O8 C73 C72 C71 11.2(6) . . . . ?
O7 C69 C68 C67 30.8(10) . . . . ?
O7 C66 C67 C68 12.3(8) . . . . ?
C70 O8 C73 C72 9.2(6) . . . . ?
C73 O8 C70 C71 -26.2(7) . . . . ?
C73 C72 C71 C70 -26.2(7) . . . . ?
C69 O7 C66 C67 4.9(8) . . . . ?
C69 C68 C67 C66 -24.4(9) . . . . ?
C66 O7 C69 C68 -23.6(9) . . . . ?
C59B C58 C59 C60 64.2(18) . . . . ?
C59B C60 C59 C58 -73.0(18) . . . . ?
C59 C58 C59B C60 -79(2) . . . . ?
C59 C60 C59B C58 70.1(19) . . . . ?

_olex2_submission_original_sample_id 5aLa
_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_5a3thf
# publcif _publ_body_element loop end
_database_code_depnum_ccdc_archive 'CCDC 1441019'

_audit_update_record             
;
2017-03-28 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_shelx_SHELXL_version_number     2014/7
# start Validation Reply Form
_vrf_THETM01_5a3thf              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Structure is for connectivity only
;
_vrf_PLAT201_5a3thf              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 63 Report
RESPONSE: Structure is for connectivity only
;
_vrf_PLAT410_5a3thf              
;
PROBLEM: Short Intra H...H Contact H17F .. H18C . 1.59 Ang.
RESPONSE: Structure is for connectivity only
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H87 Ce3 N18 O6, 3.5(C4 H8 O)'
_chemical_formula_sum            'C79 H115 Ce3 N18 O9.50'
_chemical_formula_weight         1889.24
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9544(4)
_cell_length_b                   18.6568(4)
_cell_length_c                   26.6336(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.6971(13)
_cell_angle_gamma                90
_cell_volume                     8499.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8156
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.456
_cell_measurement_theta_min      2.434
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.5702.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3860
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 Crystals diffracted poorly, requiring long exposure times. 
 There were practically no observed reflections with 2θ>40°.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_unetI/netI     0.1132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.999
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_min         1.355
_diffrn_ambient_temperature      100.15
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5140
_reflns_number_total             7931
_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         0.889
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.952
_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)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          
; A THF molecule is disordered between two overlapping positions 
related via an inversion centre. One position of the ring comprises atoms 
O(16S), O(17S) and O(19S) with occupancies 0.5, C(18S) and its inversion 
equivalent. 
   Due to lack of data, only the Ce and outlying light atoms of the host 
molecule, and the ordered solvent molecules, were refined with anisotropic
ADPs, the rest in isotropic approximation.  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2Aa,H2Ab} of C2AA, {H1Ba,H1Bb} of C1BA, {H85a,H85b} of
  C85, {H87a,H87b} of C87, {H14a,H14b} of C142, {H14c,H14d} of C144, {H17d,
  H17e} of C175, {H18a,H18b} of C183, {H2Sa,H2Sb} of C2S, {H3Sa,H3Sb} of C3S,
  {H4Sa,H4Sb} of C4S, {H5Sa,H5Sb} of C5S, {H7Sa,H7Sb} of C7S, {H8Sa,H8Sb} of
  C8S, {H9Sa,H9Sb} of C9S, {H10a,H10b} of C10S, {H12d,H12e} of C12S, {H13a,
  H13b} of C13S, {H14e,H14f} of C14S, {H15a,H15b} of C15S
 At 1.5 times of:
  All C(H,H,H) groups, {H17f,H17g} of C17S, {H18c,H18d} of C18S
 At 1.3 times of:
  {H19a,H19b} of C19S
2. 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
3. Others
 Fixed Sof: O16S(0.5) C17S(0.5) H17f(0.5) H17g(0.5) C19S(0.5) H19a(0.5)
 H19b(0.5)
4.a Riding coordinates:
 C17S(H17f,H17g), C19S(H19a,H19b), C18S(H18c,H18d)
4.b Secondary CH2 refined with riding coordinates:
 C1BA(H1Ba,H1Bb), C2AA(H2Aa,H2Ab), C85(H85a,H85b), C87(H87a,H87b), C142(H14a,
 H14b), C144(H14c,H14d), C175(H17d,H17e), C183(H18a,H18b), C2S(H2Sa,H2Sb),
 C3S(H3Sa,H3Sb), C4S(H4Sa,H4Sb), C5S(H5Sa,H5Sb), C7S(H7Sa,H7Sb), C8S(H8Sa,H8Sb),
  C9S(H9Sa,H9Sb), C10S(H10a,H10b), C12S(H12d,H12e), C13S(H13a,H13b), C14S(H14e,
 H14f), C15S(H15a,H15b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C19(H19), C23(H23),
 C24(H24), C25(H25), C26(H26), C30(H30), C35(H35), C40(H40), C45(H45), C50(H50),
  C55(H55)
4.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c),
 C17(H17a,H17b,H17c), C21(H21a,H21b,H21c), C28(H28a,H28b,H28c), C32(H32a,H32b,
 H32c), C33(H33a,H33b,H33c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c), C42(H42a,
 H42b,H42c), C43(H43a,H43b,H43c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c),
 C52(H52a,H52b,H52c), C53(H53a,H53b,H53c), C57(H57a,H57b,H57c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.63184(4) 0.22932(3) 0.23889(3) 0.0128(2) Uani 1 1 d . U . . .
Ce2 Ce 0.52034(4) 0.29682(3) 0.33874(3) 0.0134(2) Uani 1 1 d . U . . .
Ce3 Ce 0.31005(4) 0.25796(3) 0.34689(3) 0.0157(2) Uani 1 1 d . U . . .
O1 O 0.5386(4) 0.3171(4) 0.2535(3) 0.016(2) Uiso 1 1 d . U . . .
O2 O 0.3836(4) 0.3243(4) 0.2974(3) 0.017(2) Uiso 1 1 d . U . . .
O3 O 0.5908(4) 0.1979(4) 0.3165(3) 0.017(2) Uiso 1 1 d . U . . .
O4 O 0.4422(4) 0.2091(4) 0.3676(3) 0.016(2) Uiso 1 1 d . U . . .
O5 O 0.7008(5) 0.3147(4) 0.3166(3) 0.023(2) Uiso 1 1 d . U . . .
O6 O 0.4360(5) 0.3422(4) 0.4056(3) 0.029(2) Uiso 1 1 d . U . . .
N1 N 0.5924(5) 0.3437(5) 0.1729(4) 0.017(3) Uiso 1 1 d . U . . .
N2 N 0.5299(6) 0.3839(5) 0.1774(4) 0.016(3) Uiso 1 1 d . U . . .
N3 N 0.2753(5) 0.3916(5) 0.2504(4) 0.013(2) Uiso 1 1 d . U . . .
N4 N 0.2349(5) 0.3506(5) 0.2758(4) 0.015(2) Uiso 1 1 d . U . . .
N5 N 0.7044(6) 0.1184(5) 0.3002(4) 0.017(3) Uiso 1 1 d . U . . .
N6 N 0.6552(5) 0.0862(5) 0.3247(4) 0.017(3) Uiso 1 1 d . U . . .
N7 N 0.4097(6) 0.1052(5) 0.4060(4) 0.021(3) Uiso 1 1 d . U . . .
N8 N 0.3398(6) 0.1381(5) 0.4010(4) 0.021(3) Uiso 1 1 d . U . . .
N9 N 0.7191(5) 0.1982(5) 0.1886(4) 0.019(3) Uiso 1 1 d . U . . .
N10 N 0.7637(5) 0.2468(5) 0.2236(3) 0.017(2) Uiso 1 1 d . U . . .
N11 N 0.5550(5) 0.1237(5) 0.1937(4) 0.018(3) Uiso 1 1 d . U . . .
N12 N 0.5269(5) 0.1826(4) 0.1618(4) 0.015(2) Uiso 1 1 d . U . . .
N13 N 0.5853(5) 0.4080(5) 0.3797(4) 0.017(3) Uiso 1 1 d . U . . .
N14 N 0.6207(6) 0.3542(5) 0.4139(4) 0.020(3) Uiso 1 1 d . U . . .
N15 N 0.2675(5) 0.1764(5) 0.2700(4) 0.019(3) Uiso 1 1 d . U . . .
N16 N 0.2023(6) 0.1820(5) 0.2882(4) 0.021(3) Uiso 1 1 d . U . . .
N17 N 0.2748(5) 0.2868(5) 0.4300(4) 0.020(3) Uiso 1 1 d . U . . .
N18 N 0.2489(6) 0.3427(5) 0.3960(4) 0.025(3) Uiso 1 1 d . U . . .
C1 C 0.6692(7) 0.3352(6) 0.1105(5) 0.027(4) Uani 1 1 d . U . . .
H1A H 0.7172 0.3292 0.1399 0.040 Uiso 1 1 calc GR . . . .
H1B H 0.6793 0.3669 0.0839 0.040 Uiso 1 1 calc GR . . . .
H1C H 0.6515 0.2884 0.0946 0.040 Uiso 1 1 calc GR . . . .
C1BA C 0.4145(9) 0.4183(6) 0.4059(6) 0.053(4) Uani 1 1 d . U . . .
H1BA H 0.3605 0.4272 0.3830 0.064 Uiso 1 1 calc R . . . .
H1BB H 0.4512 0.4495 0.3947 0.064 Uiso 1 1 calc R . . . .
C2 C 0.6071(7) 0.3675(6) 0.1303(4) 0.012(3) Uiso 1 1 d . U . . .
C2AA C 0.7644(7) 0.2876(6) 0.3613(5) 0.030(3) Uani 1 1 d . U . . .
H2AA H 0.7866 0.2432 0.3513 0.035 Uiso 1 1 calc R . . . .
H2AB H 0.7450 0.2768 0.3915 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5548(7) 0.4229(6) 0.1066(5) 0.021(3) Uiso 1 1 d . U . . .
H3 H 0.5533 0.4488 0.0756 0.026 Uiso 1 1 calc R . . . .
C4 C 0.5064(7) 0.4320(6) 0.1372(5) 0.016(3) Uiso 1 1 d . U . . .
C5 C 0.4392(8) 0.4823(6) 0.1300(5) 0.035(4) Uani 1 1 d . U . . .
H5A H 0.3913 0.4547 0.1260 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.4332 0.5114 0.0984 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.4491 0.5136 0.1609 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.4891(7) 0.3632(6) 0.2164(4) 0.012(3) Uiso 1 1 d . U . . .
C7 C 0.4151(7) 0.3233(6) 0.1875(5) 0.016(3) Uiso 1 1 d . U . . .
H7 H 0.4125 0.2968 0.1566 0.020 Uiso 1 1 calc R . . . .
C8 C 0.4718(7) 0.4281(6) 0.2439(4) 0.013(3) Uiso 1 1 d . U . . .
H8 H 0.5059 0.4682 0.2488 0.015 Uiso 1 1 calc R . . . .
C9 C 0.3540(7) 0.3254(6) 0.2054(4) 0.017(3) Uiso 1 1 d . U . . .
H9 H 0.3083 0.2992 0.1876 0.021 Uiso 1 1 calc R . . . .
C10 C 0.4107(7) 0.4313(6) 0.2616(4) 0.018(3) Uiso 1 1 d . U . . .
H10 H 0.4016 0.4729 0.2795 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3553(7) 0.3683(5) 0.2533(4) 0.012(3) Uiso 1 1 d . U . . .
C12 C 0.2578(7) 0.4916(6) 0.1848(5) 0.031(4) Uani 1 1 d . U . . .
H12A H 0.3050 0.5166 0.2058 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.2168 0.5266 0.1690 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.2697 0.4639 0.1569 0.047 Uiso 1 1 calc GR . . . .
C13 C 0.2303(7) 0.4419(6) 0.2197(5) 0.020(3) Uiso 1 1 d . U . . .
C14 C 0.1584(8) 0.4337(6) 0.2260(5) 0.026(3) Uiso 1 1 d . U . . .
H14 H 0.1134 0.4615 0.2094 0.031 Uiso 1 1 calc R . . . .
C15 C 0.1621(7) 0.3777(6) 0.2609(5) 0.019(3) Uiso 1 1 d . U . . .
C16 C 0.1006(7) 0.3456(6) 0.2798(5) 0.029(4) Uani 1 1 d . U . . .
H16A H 0.0932 0.2953 0.2688 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.0515 0.3718 0.2649 0.043 Uiso 1 1 calc GR . . . .
H16C H 0.1162 0.3483 0.3184 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.8203(7) 0.0811(6) 0.2753(5) 0.033(4) Uani 1 1 d . U . . .
H17A H 0.8050 0.0662 0.2382 0.050 Uiso 1 1 calc GR . . . .
H17B H 0.8670 0.0544 0.2952 0.050 Uiso 1 1 calc GR . . . .
H17C H 0.8318 0.1326 0.2777 0.050 Uiso 1 1 calc GR . . . .
C18 C 0.7554(7) 0.0661(6) 0.2975(5) 0.021(3) Uiso 1 1 d . U . . .
C19 C 0.7372(7) 0.0033(7) 0.3192(5) 0.028(4) Uiso 1 1 d . U . . .
H19 H 0.7643 -0.0409 0.3218 0.034 Uiso 1 1 calc R . . . .
C20 C 0.6736(7) 0.0156(6) 0.3363(5) 0.024(3) Uiso 1 1 d . U . . .
C21 C 0.6320(8) -0.0330(6) 0.3624(5) 0.037(4) Uani 1 1 d . U . . .
H21A H 0.6323 -0.0125 0.3963 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.6581 -0.0797 0.3682 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.5778 -0.0390 0.3400 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.5900(7) 0.1288(6) 0.3350(5) 0.018(3) Uiso 1 1 d . U . . .
C23 C 0.6069(7) 0.1329(6) 0.3947(5) 0.019(3) Uiso 1 1 d . U . . .
H23 H 0.6592 0.1321 0.4173 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5122(7) 0.0944(6) 0.3070(5) 0.014(3) Uiso 1 1 d . U . . .
H24 H 0.5055 0.0689 0.2751 0.017 Uiso 1 1 calc R . . . .
C25 C 0.4532(7) 0.0999(6) 0.3271(4) 0.017(3) Uiso 1 1 d . U . . .
H25 H 0.4039 0.0798 0.3086 0.020 Uiso 1 1 calc R . . . .
C26 C 0.5472(7) 0.1375(5) 0.4149(5) 0.017(3) Uiso 1 1 d . U . . .
H26 H 0.5573 0.1408 0.4520 0.020 Uiso 1 1 calc R . . . .
C27 C 0.4633(7) 0.1375(6) 0.3785(5) 0.021(3) Uiso 1 1 d . U . . .
C28 C 0.4810(8) -0.0110(6) 0.4348(5) 0.039(4) Uani 1 1 d . U . . .
H28A H 0.4866 -0.0202 0.3999 0.059 Uiso 1 1 calc GR . . . .
H28B H 0.4705 -0.0562 0.4502 0.059 Uiso 1 1 calc GR . . . .
H28C H 0.5294 0.0102 0.4577 0.059 Uiso 1 1 calc GR . . . .
C29 C 0.4143(8) 0.0399(6) 0.4296(5) 0.026(4) Uiso 1 1 d . U . . .
C30 C 0.3465(7) 0.0337(6) 0.4428(5) 0.029(4) Uiso 1 1 d . U . . .
H30 H 0.3324 -0.0050 0.4612 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3023(7) 0.0946(6) 0.4244(5) 0.019(3) Uiso 1 1 d . U . . .
C32 C 0.2218(7) 0.1100(6) 0.4244(5) 0.027(4) Uani 1 1 d . U . . .
H32A H 0.2160 0.1616 0.4290 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.2110 0.0840 0.4534 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.1849 0.0946 0.3908 0.040 Uiso 1 1 calc GR . . . .
C33 C 0.7223(8) 0.1219(6) 0.1133(5) 0.031(4) Uani 1 1 d . U . . .
H33A H 0.7488 0.0755 0.1218 0.046 Uiso 1 1 calc GR . . . .
H33B H 0.7269 0.1393 0.0797 0.046 Uiso 1 1 calc GR . . . .
H33C H 0.6669 0.1162 0.1106 0.046 Uiso 1 1 calc GR . . . .
C34 C 0.7597(7) 0.1750(6) 0.1563(5) 0.018(3) Uiso 1 1 d . U . . .
C35 C 0.8296(7) 0.2106(6) 0.1700(5) 0.024(3) Uiso 1 1 d . U . . .
H35 H 0.8696 0.2056 0.1537 0.028 Uiso 1 1 calc R . . . .
C36 C 0.8319(7) 0.2556(6) 0.2122(4) 0.019(3) Uiso 1 1 d . U . . .
C37 C 0.8937(7) 0.3062(7) 0.2431(5) 0.033(4) Uani 1 1 d . U . . .
H37A H 0.8690 0.3489 0.2524 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.9272 0.3203 0.2218 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.9255 0.2825 0.2754 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.5449(8) -0.0086(6) 0.1891(5) 0.033(4) Uani 1 1 d . U . . .
H38A H 0.5960 -0.0064 0.2162 0.050 Uiso 1 1 calc GR . . . .
H38B H 0.5473 -0.0427 0.1616 0.050 Uiso 1 1 calc GR . . . .
H38C H 0.5052 -0.0241 0.2051 0.050 Uiso 1 1 calc GR . . . .
C39 C 0.5237(7) 0.0655(6) 0.1646(5) 0.019(3) Uiso 1 1 d . U . . .
C40 C 0.4773(7) 0.0849(6) 0.1162(5) 0.026(3) Uiso 1 1 d . U . . .
H40 H 0.4485 0.0541 0.0888 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4805(7) 0.1583(6) 0.1152(5) 0.017(3) Uiso 1 1 d . U . . .
C42 C 0.4439(7) 0.2108(6) 0.0726(5) 0.030(4) Uani 1 1 d . U . . .
H42A H 0.3913 0.2229 0.0738 0.045 Uiso 1 1 calc GR . . . .
H42B H 0.4404 0.1896 0.0383 0.045 Uiso 1 1 calc GR . . . .
H42C H 0.4759 0.2543 0.0777 0.045 Uiso 1 1 calc GR . . . .
C43 C 0.5813(8) 0.5413(6) 0.3765(5) 0.038(4) Uani 1 1 d . U . . .
H43A H 0.6012 0.5487 0.3465 0.057 Uiso 1 1 calc GR . . . .
H43B H 0.5986 0.5807 0.4016 0.057 Uiso 1 1 calc GR . . . .
H43C H 0.5240 0.5399 0.3640 0.057 Uiso 1 1 calc GR . . . .
C44 C 0.6118(7) 0.4719(6) 0.4029(5) 0.025(3) Uiso 1 1 d . U . . .
C45 C 0.6647(7) 0.4583(6) 0.4515(5) 0.030(4) Uiso 1 1 d . U . . .
H45 H 0.6927 0.4930 0.4762 0.036 Uiso 1 1 calc R . . . .
C46 C 0.6696(8) 0.3851(6) 0.4577(5) 0.028(4) Uiso 1 1 d . U . . .
C47 C 0.7178(9) 0.3407(8) 0.5024(6) 0.064(5) Uani 1 1 d . U . . .
H47A H 0.6983 0.2913 0.4984 0.096 Uiso 1 1 calc GR . . . .
H47B H 0.7144 0.3604 0.5357 0.096 Uiso 1 1 calc GR . . . .
H47C H 0.7724 0.3413 0.5024 0.096 Uiso 1 1 calc GR . . . .
C48 C 0.3034(8) 0.1244(6) 0.1959(5) 0.040(4) Uani 1 1 d . U . . .
H48A H 0.3192 0.0740 0.2008 0.059 Uiso 1 1 calc GR . . . .
H48B H 0.3495 0.1550 0.2097 0.059 Uiso 1 1 calc GR . . . .
H48C H 0.2795 0.1341 0.1583 0.059 Uiso 1 1 calc GR . . . .
C49 C 0.2459(8) 0.1397(6) 0.2247(5) 0.026(3) Uiso 1 1 d . U . . .
C50 C 0.1682(8) 0.1226(6) 0.2132(5) 0.032(4) Uiso 1 1 d . U . . .
H50 H 0.1384 0.0964 0.1832 0.039 Uiso 1 1 calc R . . . .
C51 C 0.1413(8) 0.1492(6) 0.2515(5) 0.027(3) Uiso 1 1 d . U . . .
C52 C 0.0632(8) 0.1461(7) 0.2602(6) 0.048(4) Uani 1 1 d . U . . .
H52A H 0.0242 0.1689 0.2305 0.071 Uiso 1 1 calc GR . . . .
H52B H 0.0654 0.1714 0.2929 0.071 Uiso 1 1 calc GR . . . .
H52C H 0.0486 0.0959 0.2629 0.071 Uiso 1 1 calc GR . . . .
C53 C 0.2869(8) 0.2532(6) 0.5209(5) 0.039(4) Uani 1 1 d . U . . .
H53A H 0.3122 0.2112 0.5111 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.2417 0.2378 0.5315 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.3242 0.2781 0.5503 0.059 Uiso 1 1 calc GR . . . .
C54 C 0.2606(7) 0.3023(6) 0.4751(5) 0.024(3) Uiso 1 1 d . U . . .
C55 C 0.2246(7) 0.3686(6) 0.4701(5) 0.025(3) Uiso 1 1 d . U . . .
H55 H 0.2083 0.3929 0.4963 0.030 Uiso 1 1 calc R . . . .
C56 C 0.2170(7) 0.3921(6) 0.4210(5) 0.026(3) Uiso 1 1 d . U . . .
C57 C 0.1847(9) 0.4597(7) 0.3941(5) 0.053(5) Uani 1 1 d . U . . .
H57A H 0.2061 0.4685 0.3650 0.080 Uiso 1 1 calc GR . . . .
H57B H 0.1988 0.4995 0.4193 0.080 Uiso 1 1 calc GR . . . .
H57C H 0.1276 0.4561 0.3803 0.080 Uiso 1 1 calc GR . . . .
C85 C 0.7777(7) 0.4143(7) 0.3548(5) 0.037(4) Uani 1 1 d . U . . .
H85A H 0.7529 0.4328 0.3807 0.044 Uiso 1 1 calc R . . . .
H85B H 0.8103 0.4525 0.3465 0.044 Uiso 1 1 calc R . . . .
C87 C 0.8268(8) 0.3469(7) 0.3760(6) 0.044(4) Uani 1 1 d . U . . .
H87A H 0.8676 0.3394 0.3585 0.053 Uiso 1 1 calc R . . . .
H87B H 0.8516 0.3496 0.4146 0.053 Uiso 1 1 calc R . . . .
C142 C 0.4217(11) 0.4299(10) 0.4647(7) 0.083(5) Uani 1 1 d . U . . .
H14A H 0.4372 0.4799 0.4752 0.100 Uiso 1 1 calc R . . . .
H14B H 0.3711 0.4202 0.4710 0.100 Uiso 1 1 calc R . . . .
C144 C 0.7169(7) 0.3880(6) 0.3055(5) 0.029(3) Uani 1 1 d . U . . .
H14C H 0.6690 0.4176 0.2978 0.034 Uiso 1 1 calc R . . . .
H14D H 0.7373 0.3901 0.2749 0.034 Uiso 1 1 calc R . . . .
C175 C 0.4689(9) 0.3170(8) 0.4590(5) 0.049(4) Uani 1 1 d . U . . .
H17D H 0.5194 0.2926 0.4631 0.058 Uiso 1 1 calc R . . . .
H17E H 0.4329 0.2824 0.4678 0.058 Uiso 1 1 calc R . . . .
C183 C 0.4810(11) 0.3805(9) 0.4949(7) 0.079(5) Uani 1 1 d . U . . .
H18A H 0.4724 0.3680 0.5288 0.094 Uiso 1 1 calc R . . . .
H18B H 0.5341 0.4007 0.5018 0.094 Uiso 1 1 calc R . . . .
O1S O 0.7763(7) 0.0607(5) 0.5034(4) 0.070(3) Uani 1 1 d . U . . .
C2S C 0.8213(10) 0.0316(8) 0.4736(6) 0.058(4) Uani 1 1 d . U . . .
H2SA H 0.7905 -0.0041 0.4481 0.069 Uiso 1 1 calc R . . . .
H2SB H 0.8685 0.0078 0.4968 0.069 Uiso 1 1 calc R . . . .
C3S C 0.8434(10) 0.0936(7) 0.4452(6) 0.060(4) Uani 1 1 d . U . . .
H3SA H 0.8934 0.0844 0.4379 0.072 Uiso 1 1 calc R . . . .
H3SB H 0.8022 0.1038 0.4117 0.072 Uiso 1 1 calc R . . . .
C4S C 0.8511(10) 0.1522(8) 0.4829(6) 0.066(5) Uani 1 1 d . U . . .
H4SA H 0.8328 0.1978 0.4642 0.079 Uiso 1 1 calc R . . . .
H4SB H 0.9063 0.1580 0.5046 0.079 Uiso 1 1 calc R . . . .
C5S C 0.8022(10) 0.1327(8) 0.5165(7) 0.068(5) Uani 1 1 d . U . . .
H5SA H 0.8330 0.1360 0.5542 0.081 Uiso 1 1 calc R . . . .
H5SB H 0.7569 0.1654 0.5098 0.081 Uiso 1 1 calc R . . . .
O6S O 0.5661(7) 0.1850(6) 0.5495(4) 0.076(3) Uani 1 1 d . U . . .
C7S C 0.6391(11) 0.1819(11) 0.5917(6) 0.093(6) Uani 1 1 d . U . . .
H7SA H 0.6525 0.1316 0.6025 0.111 Uiso 1 1 calc R . . . .
H7SB H 0.6819 0.2025 0.5800 0.111 Uiso 1 1 calc R . . . .
C8S C 0.6294(10) 0.2218(10) 0.6342(6) 0.077(5) Uani 1 1 d . U . . .
H8SA H 0.6424 0.2729 0.6314 0.092 Uiso 1 1 calc R . . . .
H8SB H 0.6629 0.2028 0.6683 0.092 Uiso 1 1 calc R . . . .
C9S C 0.5431(10) 0.2128(11) 0.6294(6) 0.088(6) Uani 1 1 d . U . . .
H9SA H 0.5351 0.1709 0.6500 0.105 Uiso 1 1 calc R . . . .
H9SB H 0.5225 0.2561 0.6420 0.105 Uiso 1 1 calc R . . . .
C10S C 0.5052(11) 0.2018(10) 0.5734(6) 0.080(5) Uani 1 1 d . U . . .
H10A H 0.4768 0.2457 0.5573 0.096 Uiso 1 1 calc R . . . .
H10B H 0.4673 0.1618 0.5678 0.096 Uiso 1 1 calc R . . . .
O11S O 0.0185(7) 0.1365(6) 0.4274(5) 0.085(4) Uani 1 1 d . U . . .
C12S C 0.0575(10) 0.1763(8) 0.4725(7) 0.071(5) Uani 1 1 d . U . . .
H12D H 0.1137 0.1635 0.4845 0.085 Uiso 1 1 calc R . . . .
H12E H 0.0351 0.1655 0.5014 0.085 Uiso 1 1 calc R . . . .
C13S C 0.0479(9) 0.2535(8) 0.4588(6) 0.059(4) Uani 1 1 d . U . . .
H13A H 0.0006 0.2732 0.4654 0.071 Uiso 1 1 calc R . . . .
H13B H 0.0941 0.2813 0.4793 0.071 Uiso 1 1 calc R . . . .
C14S C 0.0405(10) 0.2543(9) 0.4027(7) 0.073(5) Uani 1 1 d . U . . .
H14E H 0.0919 0.2509 0.3963 0.088 Uiso 1 1 calc R . . . .
H14F H 0.0124 0.2974 0.3849 0.088 Uiso 1 1 calc R . . . .
C15S C -0.0071(11) 0.1873(9) 0.3865(7) 0.080(5) Uani 1 1 d . U . . .
H15A H -0.0632 0.1979 0.3802 0.097 Uiso 1 1 calc R . . . .
H15B H -0.0003 0.1681 0.3535 0.097 Uiso 1 1 calc R . . . .
O16S O 0.4489(10) 0.0735(9) -0.0138(7) 0.035(5) Uiso 0.5 1 d . U P A -1
C17S C 0.546(2) -0.014(2) 0.0239(15) 0.052(12) Uiso 0.5 1 d . U P . .
H17F H 0.5320 -0.0102 0.0567 0.079 Uiso 0.5 1 d R . P A .
H17G H 0.6013 -0.0259 0.0321 0.079 Uiso 0.5 1 d R . P . .
C19S C 0.419(2) 0.0049(16) -0.0293(14) 0.041(11) Uiso 0.5 1 d . U P . .
H19A H 0.4011 0.0027 -0.0679 0.054 Uiso 0.5 1 d R . P A .
H19B H 0.3749 -0.0008 -0.0156 0.054 Uiso 0.5 1 d R . P . .
C18S C 0.5325(8) 0.0567(7) -0.0021(6) 0.042(4) Uani 1 1 d . U . A -1
H18C H 0.5425 0.0607 -0.0362 0.063 Uiso 1 1 d R . . A -1
H18D H 0.5397 0.1022 0.0222 0.063 Uiso 1 1 d R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce2 3.9878(10) . ?
Ce1 O1 2.455(7) . ?
Ce1 O3 2.467(7) . ?
Ce1 O5 2.608(8) . ?
Ce1 N1 2.718(9) . ?
Ce1 N5 2.712(9) . ?
Ce1 N9 2.421(9) . ?
Ce1 N10 2.543(9) . ?
Ce1 N11 2.495(9) . ?
Ce1 N12 2.485(9) . ?
Ce2 Ce3 3.9148(10) . ?
Ce2 O1 2.421(7) . ?
Ce2 O2 2.421(7) . ?
Ce2 O3 2.410(7) . ?
Ce2 O4 2.427(7) . ?
Ce2 O6 2.797(8) . ?
Ce2 N13 2.465(9) . ?
Ce2 N14 2.491(10) . ?
Ce3 O2 2.464(7) . ?
Ce3 O4 2.443(7) . ?
Ce3 O6 2.807(8) . ?
Ce3 N4 2.616(9) . ?
Ce3 N8 2.626(9) . ?
Ce3 N15 2.478(9) . ?
Ce3 N16 2.522(9) . ?
Ce3 N17 2.537(9) . ?
Ce3 N18 2.507(10) . ?
O1 C6 1.405(12) . ?
O2 C11 1.396(12) . ?
O3 C22 1.383(12) . ?
O4 C27 1.394(12) . ?
O5 C2AA 1.466(13) . ?
O5 C144 1.447(13) . ?
O6 C1BA 1.472(14) . ?
O6 C175 1.444(14) . ?
N1 N2 1.384(12) . ?
N1 C2 1.318(13) . ?
N2 C4 1.361(13) . ?
N2 C6 1.494(13) . ?
N3 N4 1.364(11) . ?
N3 C11 1.479(14) . ?
N3 C13 1.343(13) . ?
N4 C15 1.344(14) . ?
N5 N6 1.382(12) . ?
N5 C18 1.357(13) . ?
N6 C20 1.371(13) . ?
N6 C22 1.508(14) . ?
N7 N8 1.368(12) . ?
N7 C27 1.500(14) . ?
N7 C29 1.363(14) . ?
N8 C31 1.324(13) . ?
N9 N10 1.370(11) . ?
N9 C34 1.356(13) . ?
N10 C36 1.357(13) . ?
N11 N12 1.388(11) . ?
N11 C39 1.352(13) . ?
N12 C41 1.345(13) . ?
N13 N14 1.374(12) . ?
N13 C44 1.361(14) . ?
N14 C46 1.358(15) . ?
N15 N16 1.401(12) . ?
N15 C49 1.339(14) . ?
N16 C51 1.370(14) . ?
N17 N18 1.366(12) . ?
N17 C54 1.333(14) . ?
N18 C56 1.362(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.497(15) . ?
C1BA H1BA 0.9900 . ?
C1BA H1BB 0.9900 . ?
C1BA C142 1.55(2) . ?
C2 C3 1.411(15) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C87 1.537(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(15) . ?
C4 C5 1.494(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.512(15) . ?
C6 C8 1.495(15) . ?
C7 H7 0.9500 . ?
C7 C9 1.322(14) . ?
C8 H8 0.9500 . ?
C8 C10 1.321(14) . ?
C9 H9 0.9500 . ?
C9 C11 1.500(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.511(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.498(15) . ?
C13 C14 1.360(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(15) . ?
C15 C16 1.474(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.485(16) . ?
C18 C19 1.389(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(16) . ?
C20 C21 1.477(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.526(16) . ?
C22 C24 1.512(15) . ?
C23 H23 0.9500 . ?
C23 C26 1.340(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.327(14) . ?
C25 H25 0.9500 . ?
C25 C27 1.500(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.524(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.500(16) . ?
C29 C30 1.371(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(15) . ?
C31 C32 1.475(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.510(16) . ?
C34 C35 1.368(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(15) . ?
C36 C37 1.499(15) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.525(15) . ?
C39 C40 1.355(16) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(15) . ?
C41 C42 1.491(15) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.495(16) . ?
C44 C45 1.377(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(15) . ?
C46 C47 1.491(18) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.488(17) . ?
C49 C50 1.372(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.349(16) . ?
C51 C52 1.491(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.484(16) . ?
C54 C55 1.383(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.347(16) . ?
C56 C57 1.479(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C87 1.540(17) . ?
C85 C144 1.511(17) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C142 C183 1.45(2) . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
C175 H17D 0.9900 . ?
C175 H17E 0.9900 . ?
C175 C183 1.495(18) . ?
C183 H18A 0.9900 . ?
C183 H18B 0.9900 . ?
O1S C2S 1.403(16) . ?
O1S C5S 1.429(16) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.500(18) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.463(19) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.475(19) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O6S C7S 1.445(19) . ?
O6S C10S 1.456(19) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.41(2) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C9S 1.52(2) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.45(2) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
O11S C12S 1.406(18) . ?
O11S C15S 1.410(19) . ?
C12S H12D 0.9900 . ?
C12S H12E 0.9900 . ?
C12S C13S 1.483(19) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C13S C14S 1.46(2) . ?
C14S H14E 0.9900 . ?
C14S H14F 0.9900 . ?
C14S C15S 1.50(2) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
O16S C19S 1.40(4) . ?
O16S C18S 1.47(2) . ?
C17S C17S 1.82(8) 3_655 ?
C17S H17F 0.9799 . ?
C17S H17G 0.9800 . ?
C17S C19S 0.62(5) 3_655 ?
C17S C18S 1.48(4) . ?
C19S C17S 0.62(5) 3_655 ?
C19S H19A 0.9799 . ?
C19S H19B 0.9800 . ?
C18S H18C 0.9796 . ?
C18S H18D 1.0513 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 Ce2 34.84(17) . . ?
O1 Ce1 O3 68.5(2) . . ?
O1 Ce1 O5 69.4(2) . . ?
O1 Ce1 N1 61.5(3) . . ?
O1 Ce1 N5 129.7(3) . . ?
O1 Ce1 N10 130.7(2) . . ?
O1 Ce1 N11 107.4(3) . . ?
O1 Ce1 N12 89.0(3) . . ?
O3 Ce1 Ce2 34.69(16) . . ?
O3 Ce1 O5 70.7(2) . . ?
O3 Ce1 N1 130.0(3) . . ?
O3 Ce1 N5 61.6(3) . . ?
O3 Ce1 N10 134.0(3) . . ?
O3 Ce1 N11 87.4(3) . . ?
O3 Ce1 N12 105.4(3) . . ?
O5 Ce1 Ce2 59.39(17) . . ?
O5 Ce1 N1 90.1(3) . . ?
O5 Ce1 N5 87.9(3) . . ?
N1 Ce1 Ce2 95.64(19) . . ?
N5 Ce1 Ce2 94.9(2) . . ?
N5 Ce1 N1 166.4(3) . . ?
N9 Ce1 Ce2 170.1(2) . . ?
N9 Ce1 O1 146.6(3) . . ?
N9 Ce1 O3 144.6(3) . . ?
N9 Ce1 O5 110.8(3) . . ?
N9 Ce1 N1 85.2(3) . . ?
N9 Ce1 N5 83.0(3) . . ?
N9 Ce1 N10 31.9(3) . . ?
N9 Ce1 N11 84.2(3) . . ?
N9 Ce1 N12 85.1(3) . . ?
N10 Ce1 Ce2 138.3(2) . . ?
N10 Ce1 O5 79.0(3) . . ?
N10 Ce1 N1 82.4(3) . . ?
N10 Ce1 N5 84.0(3) . . ?
N11 Ce1 Ce2 104.8(2) . . ?
N11 Ce1 O5 157.7(3) . . ?
N11 Ce1 N1 108.1(3) . . ?
N11 Ce1 N5 77.4(3) . . ?
N11 Ce1 N10 115.4(3) . . ?
N12 Ce1 Ce2 104.7(2) . . ?
N12 Ce1 O5 158.2(3) . . ?
N12 Ce1 N1 76.0(3) . . ?
N12 Ce1 N5 109.6(3) . . ?
N12 Ce1 N10 114.9(3) . . ?
N12 Ce1 N11 32.4(3) . . ?
Ce3 Ce2 Ce1 131.80(2) . . ?
O1 Ce2 Ce1 35.40(17) . . ?
O1 Ce2 Ce3 119.28(17) . . ?
O1 Ce2 O2 87.0(2) . . ?
O1 Ce2 O4 131.2(2) . . ?
O1 Ce2 O6 143.5(2) . . ?
O1 Ce2 N13 95.9(3) . . ?
O1 Ce2 N14 114.5(3) . . ?
O2 Ce2 Ce1 114.11(17) . . ?
O2 Ce2 Ce3 37.12(17) . . ?
O2 Ce2 O4 71.5(2) . . ?
O2 Ce2 O6 63.6(2) . . ?
O2 Ce2 N13 107.6(3) . . ?
O2 Ce2 N14 131.4(3) . . ?
O3 Ce2 Ce1 35.63(17) . . ?
O3 Ce2 Ce3 117.30(17) . . ?
O3 Ce2 O1 70.0(2) . . ?
O3 Ce2 O2 125.8(2) . . ?
O3 Ce2 O4 87.6(2) . . ?
O3 Ce2 O6 144.5(2) . . ?
O3 Ce2 N13 122.7(3) . . ?
O3 Ce2 N14 102.8(3) . . ?
O4 Ce2 Ce1 116.99(16) . . ?
O4 Ce2 Ce3 36.65(17) . . ?
O4 Ce2 O6 61.7(2) . . ?
O4 Ce2 N13 131.9(3) . . ?
O4 Ce2 N14 112.4(3) . . ?
O6 Ce2 Ce1 177.49(17) . . ?
O6 Ce2 Ce3 45.79(17) . . ?
N13 Ce2 Ce1 107.1(2) . . ?
N13 Ce2 Ce3 117.8(2) . . ?
N13 Ce2 O6 74.8(3) . . ?
N13 Ce2 N14 32.2(3) . . ?
N14 Ce2 Ce1 106.5(2) . . ?
N14 Ce2 Ce3 120.6(2) . . ?
N14 Ce2 O6 76.0(3) . . ?
O2 Ce3 Ce2 36.37(17) . . ?
O2 Ce3 O6 63.0(2) . . ?
O2 Ce3 N4 61.5(3) . . ?
O2 Ce3 N8 132.0(3) . . ?
O2 Ce3 N15 86.9(3) . . ?
O2 Ce3 N16 112.7(3) . . ?
O2 Ce3 N17 132.6(3) . . ?
O2 Ce3 N18 110.7(3) . . ?
O4 Ce3 Ce2 36.37(16) . . ?
O4 Ce3 O2 70.5(2) . . ?
O4 Ce3 O6 61.3(2) . . ?
O4 Ce3 N4 131.4(3) . . ?
O4 Ce3 N8 62.4(3) . . ?
O4 Ce3 N15 89.5(3) . . ?
O4 Ce3 N16 116.1(3) . . ?
O4 Ce3 N17 111.4(3) . . ?
O4 Ce3 N18 131.8(3) . . ?
O6 Ce3 Ce2 45.58(16) . . ?
N4 Ce3 Ce2 97.5(2) . . ?
N4 Ce3 O6 100.6(3) . . ?
N4 Ce3 N8 159.1(3) . . ?
N8 Ce3 Ce2 98.6(2) . . ?
N8 Ce3 O6 100.2(3) . . ?
N15 Ce3 Ce2 97.4(2) . . ?
N15 Ce3 O6 142.9(3) . . ?
N15 Ce3 N4 81.1(3) . . ?
N15 Ce3 N8 83.7(3) . . ?
N15 Ce3 N16 32.5(3) . . ?
N15 Ce3 N17 139.0(3) . . ?
N15 Ce3 N18 138.1(3) . . ?
N16 Ce3 Ce2 129.9(2) . . ?
N16 Ce3 O6 175.3(3) . . ?
N16 Ce3 N4 78.1(3) . . ?
N16 Ce3 N8 81.4(3) . . ?
N16 Ce3 N17 108.2(3) . . ?
N17 Ce3 Ce2 120.6(2) . . ?
N17 Ce3 O6 76.5(3) . . ?
N17 Ce3 N4 106.3(3) . . ?
N17 Ce3 N8 76.4(3) . . ?
N18 Ce3 Ce2 119.7(2) . . ?
N18 Ce3 O6 76.3(3) . . ?
N18 Ce3 N4 75.5(3) . . ?
N18 Ce3 N8 107.4(3) . . ?
N18 Ce3 N16 107.6(3) . . ?
N18 Ce3 N17 31.4(3) . . ?
Ce2 O1 Ce1 109.8(3) . . ?
C6 O1 Ce1 127.9(6) . . ?
C6 O1 Ce2 121.1(6) . . ?
Ce2 O2 Ce3 106.5(3) . . ?
C11 O2 Ce2 124.5(6) . . ?
C11 O2 Ce3 129.0(6) . . ?
Ce2 O3 Ce1 109.7(3) . . ?
C22 O3 Ce1 123.9(6) . . ?
C22 O3 Ce2 124.3(6) . . ?
Ce2 O4 Ce3 107.0(3) . . ?
C27 O4 Ce2 124.5(6) . . ?
C27 O4 Ce3 126.0(7) . . ?
C2AA O5 Ce1 119.8(6) . . ?
C144 O5 Ce1 119.4(7) . . ?
C144 O5 C2AA 109.7(9) . . ?
Ce2 O6 Ce3 88.6(2) . . ?
C1BA O6 Ce2 119.3(7) . . ?
C1BA O6 Ce3 112.1(7) . . ?
C175 O6 Ce2 113.0(7) . . ?
C175 O6 Ce3 112.7(7) . . ?
C175 O6 C1BA 109.8(10) . . ?
N2 N1 Ce1 115.4(6) . . ?
C2 N1 Ce1 137.8(7) . . ?
C2 N1 N2 105.7(9) . . ?
N1 N2 C6 120.1(9) . . ?
C4 N2 N1 110.8(9) . . ?
C4 N2 C6 128.1(9) . . ?
N4 N3 C11 117.6(8) . . ?
C13 N3 N4 112.4(9) . . ?
C13 N3 C11 129.2(10) . . ?
N3 N4 Ce3 119.6(7) . . ?
C15 N4 Ce3 134.7(8) . . ?
C15 N4 N3 105.0(9) . . ?
N6 N5 Ce1 110.9(6) . . ?
C18 N5 Ce1 136.5(8) . . ?
C18 N5 N6 104.6(9) . . ?
N5 N6 C22 120.0(8) . . ?
C20 N6 N5 112.3(9) . . ?
C20 N6 C22 127.7(9) . . ?
N8 N7 C27 118.5(9) . . ?
C29 N7 N8 111.8(10) . . ?
C29 N7 C27 128.9(10) . . ?
N7 N8 Ce3 117.6(7) . . ?
C31 N8 Ce3 137.1(8) . . ?
C31 N8 N7 105.1(9) . . ?
N10 N9 Ce1 79.0(5) . . ?
C34 N9 Ce1 172.0(8) . . ?
C34 N9 N10 109.1(9) . . ?
N9 N10 Ce1 69.1(5) . . ?
C36 N10 Ce1 176.5(8) . . ?
C36 N10 N9 108.0(9) . . ?
N12 N11 Ce1 73.4(5) . . ?
C39 N11 Ce1 169.4(8) . . ?
C39 N11 N12 105.9(9) . . ?
N11 N12 Ce1 74.2(5) . . ?
C41 N12 Ce1 169.0(8) . . ?
C41 N12 N11 107.8(8) . . ?
N14 N13 Ce2 75.0(5) . . ?
C44 N13 Ce2 172.4(8) . . ?
C44 N13 N14 108.2(9) . . ?
N13 N14 Ce2 72.9(6) . . ?
C46 N14 Ce2 173.8(8) . . ?
C46 N14 N13 107.9(9) . . ?
N16 N15 Ce3 75.4(5) . . ?
C49 N15 Ce3 172.4(8) . . ?
C49 N15 N16 107.9(9) . . ?
N15 N16 Ce3 72.0(5) . . ?
C51 N16 Ce3 171.6(8) . . ?
C51 N16 N15 106.9(9) . . ?
N18 N17 Ce3 73.1(6) . . ?
C54 N17 Ce3 176.8(8) . . ?
C54 N17 N18 108.2(9) . . ?
N17 N18 Ce3 75.5(6) . . ?
C56 N18 Ce3 176.4(8) . . ?
C56 N18 N17 107.6(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O6 C1BA H1BA 111.5 . . ?
O6 C1BA H1BB 111.5 . . ?
O6 C1BA C142 101.4(12) . . ?
H1BA C1BA H1BB 109.3 . . ?
C142 C1BA H1BA 111.5 . . ?
C142 C1BA H1BB 111.5 . . ?
N1 C2 C1 122.2(10) . . ?
N1 C2 C3 110.6(10) . . ?
C3 C2 C1 127.1(10) . . ?
O5 C2AA H2AA 110.4 . . ?
O5 C2AA H2AB 110.4 . . ?
O5 C2AA C87 106.6(10) . . ?
H2AA C2AA H2AB 108.6 . . ?
C87 C2AA H2AA 110.4 . . ?
C87 C2AA H2AB 110.4 . . ?
C2 C3 H3 126.9 . . ?
C4 C3 C2 106.3(10) . . ?
C4 C3 H3 126.9 . . ?
N2 C4 C3 106.6(10) . . ?
N2 C4 C5 124.1(10) . . ?
C3 C4 C5 129.3(11) . . ?
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 . . ?
O1 C6 N2 107.9(9) . . ?
O1 C6 C7 109.1(8) . . ?
O1 C6 C8 109.5(9) . . ?
N2 C6 C7 108.3(9) . . ?
N2 C6 C8 110.5(9) . . ?
C8 C6 C7 111.5(9) . . ?
C6 C7 H7 120.0 . . ?
C9 C7 C6 119.9(11) . . ?
C9 C7 H7 120.0 . . ?
C6 C8 H8 119.0 . . ?
C10 C8 C6 122.0(11) . . ?
C10 C8 H8 119.0 . . ?
C7 C9 H9 119.3 . . ?
C7 C9 C11 121.5(11) . . ?
C11 C9 H9 119.3 . . ?
C8 C10 H10 120.2 . . ?
C8 C10 C11 119.6(11) . . ?
C11 C10 H10 120.2 . . ?
O2 C11 N3 108.4(9) . . ?
O2 C11 C9 107.9(8) . . ?
O2 C11 C10 106.2(9) . . ?
N3 C11 C9 110.4(9) . . ?
N3 C11 C10 111.4(9) . . ?
C9 C11 C10 112.2(9) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
N3 C13 C12 124.0(11) . . ?
N3 C13 C14 105.3(10) . . ?
C14 C13 C12 130.7(12) . . ?
C13 C14 H14 125.8 . . ?
C13 C14 C15 108.3(12) . . ?
C15 C14 H14 125.8 . . ?
N4 C15 C14 109.0(11) . . ?
N4 C15 C16 120.6(10) . . ?
C14 C15 C16 130.4(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N5 C18 C17 120.7(10) . . ?
N5 C18 C19 109.6(11) . . ?
C19 C18 C17 129.6(11) . . ?
C18 C19 H19 125.6 . . ?
C20 C19 C18 108.8(11) . . ?
C20 C19 H19 125.6 . . ?
N6 C20 C21 125.1(11) . . ?
C19 C20 N6 104.7(11) . . ?
C19 C20 C21 130.2(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 N6 109.5(9) . . ?
O3 C22 C23 107.7(9) . . ?
O3 C22 C24 109.1(9) . . ?
N6 C22 C23 107.3(9) . . ?
N6 C22 C24 109.8(9) . . ?
C24 C22 C23 113.3(10) . . ?
C22 C23 H23 120.3 . . ?
C26 C23 C22 119.5(11) . . ?
C26 C23 H23 120.3 . . ?
C22 C24 H24 120.0 . . ?
C25 C24 C22 120.0(11) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C27 120.9(11) . . ?
C27 C25 H25 119.5 . . ?
C23 C26 H26 120.0 . . ?
C23 C26 C27 120.1(11) . . ?
C27 C26 H26 120.0 . . ?
O4 C27 N7 108.3(9) . . ?
O4 C27 C25 107.9(9) . . ?
O4 C27 C26 106.6(9) . . ?
N7 C27 C25 109.9(9) . . ?
N7 C27 C26 110.3(9) . . ?
C25 C27 C26 113.7(10) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
N7 C29 C28 122.8(11) . . ?
N7 C29 C30 105.0(11) . . ?
C30 C29 C28 132.1(11) . . ?
C29 C30 H30 126.3 . . ?
C29 C30 C31 107.3(11) . . ?
C31 C30 H30 126.3 . . ?
N8 C31 C30 110.6(11) . . ?
N8 C31 C32 121.2(11) . . ?
C30 C31 C32 127.9(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
N9 C34 C33 119.3(10) . . ?
N9 C34 C35 107.6(10) . . ?
C35 C34 C33 133.0(11) . . ?
C34 C35 H35 126.1 . . ?
C34 C35 C36 107.9(11) . . ?
C36 C35 H35 126.1 . . ?
N10 C36 C35 107.5(10) . . ?
N10 C36 C37 121.4(10) . . ?
C35 C36 C37 131.1(11) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
N11 C39 C38 118.4(10) . . ?
N11 C39 C40 111.0(10) . . ?
C40 C39 C38 130.5(11) . . ?
C39 C40 H40 127.2 . . ?
C39 C40 C41 105.5(11) . . ?
C41 C40 H40 127.2 . . ?
N12 C41 C40 109.6(11) . . ?
N12 C41 C42 119.2(10) . . ?
C40 C41 C42 131.2(11) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N13 C44 C43 121.2(11) . . ?
N13 C44 C45 108.1(11) . . ?
C45 C44 C43 130.7(12) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 C44 107.3(12) . . ?
C46 C45 H45 126.3 . . ?
N14 C46 C45 108.5(11) . . ?
N14 C46 C47 121.1(11) . . ?
C45 C46 C47 130.4(12) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
N15 C49 C48 120.4(11) . . ?
N15 C49 C50 108.4(12) . . ?
C50 C49 C48 131.2(12) . . ?
C49 C50 H50 125.7 . . ?
C51 C50 C49 108.6(13) . . ?
C51 C50 H50 125.7 . . ?
N16 C51 C52 119.4(11) . . ?
C50 C51 N16 108.2(12) . . ?
C50 C51 C52 132.3(13) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N17 C54 C53 120.4(11) . . ?
N17 C54 C55 108.6(11) . . ?
C55 C54 C53 130.8(11) . . ?
C54 C55 H55 126.6 . . ?
C56 C55 C54 106.9(12) . . ?
C56 C55 H55 126.6 . . ?
N18 C56 C57 120.2(11) . . ?
C55 C56 N18 108.7(11) . . ?
C55 C56 C57 131.0(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
H85A C85 H85B 109.0 . . ?
C87 C85 H85A 111.0 . . ?
C87 C85 H85B 111.0 . . ?
C144 C85 H85A 111.0 . . ?
C144 C85 H85B 111.0 . . ?
C144 C85 C87 103.6(10) . . ?
C2AA C87 C85 101.7(10) . . ?
C2AA C87 H87A 111.4 . . ?
C2AA C87 H87B 111.4 . . ?
C85 C87 H87A 111.4 . . ?
C85 C87 H87B 111.4 . . ?
H87A C87 H87B 109.3 . . ?
C1BA C142 H14A 110.3 . . ?
C1BA C142 H14B 110.3 . . ?
H14A C142 H14B 108.6 . . ?
C183 C142 C1BA 107.1(14) . . ?
C183 C142 H14A 110.3 . . ?
C183 C142 H14B 110.3 . . ?
O5 C144 C85 105.4(10) . . ?
O5 C144 H14C 110.7 . . ?
O5 C144 H14D 110.7 . . ?
C85 C144 H14C 110.7 . . ?
C85 C144 H14D 110.7 . . ?
H14C C144 H14D 108.8 . . ?
O6 C175 H17D 110.1 . . ?
O6 C175 H17E 110.1 . . ?
O6 C175 C183 107.9(13) . . ?
H17D C175 H17E 108.4 . . ?
C183 C175 H17D 110.1 . . ?
C183 C175 H17E 110.1 . . ?
C142 C183 C175 102.1(14) . . ?
C142 C183 H18A 111.3 . . ?
C142 C183 H18B 111.3 . . ?
C175 C183 H18A 111.3 . . ?
C175 C183 H18B 111.3 . . ?
H18A C183 H18B 109.2 . . ?
C2S O1S C5S 107.5(12) . . ?
O1S C2S H2SA 110.6 . . ?
O1S C2S H2SB 110.6 . . ?
O1S C2S C3S 105.9(12) . . ?
H2SA C2S H2SB 108.7 . . ?
C3S C2S H2SA 110.6 . . ?
C3S C2S H2SB 110.6 . . ?
C2S C3S H3SA 111.3 . . ?
C2S C3S H3SB 111.3 . . ?
H3SA C3S H3SB 109.2 . . ?
C4S C3S C2S 102.4(13) . . ?
C4S C3S H3SA 111.3 . . ?
C4S C3S H3SB 111.3 . . ?
C3S C4S H4SA 110.5 . . ?
C3S C4S H4SB 110.5 . . ?
C3S C4S C5S 106.4(13) . . ?
H4SA C4S H4SB 108.6 . . ?
C5S C4S H4SA 110.5 . . ?
C5S C4S H4SB 110.5 . . ?
O1S C5S C4S 107.1(13) . . ?
O1S C5S H5SA 110.3 . . ?
O1S C5S H5SB 110.3 . . ?
C4S C5S H5SA 110.3 . . ?
C4S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.5 . . ?
C7S O6S C10S 107.1(12) . . ?
O6S C7S H7SA 110.2 . . ?
O6S C7S H7SB 110.2 . . ?
H7SA C7S H7SB 108.5 . . ?
C8S C7S O6S 107.4(15) . . ?
C8S C7S H7SA 110.2 . . ?
C8S C7S H7SB 110.2 . . ?
C7S C8S H8SA 110.9 . . ?
C7S C8S H8SB 110.9 . . ?
C7S C8S C9S 104.1(15) . . ?
H8SA C8S H8SB 108.9 . . ?
C9S C8S H8SA 110.9 . . ?
C9S C8S H8SB 110.9 . . ?
C8S C9S H9SA 110.9 . . ?
C8S C9S H9SB 110.9 . . ?
H9SA C9S H9SB 108.9 . . ?
C10S C9S C8S 104.5(15) . . ?
C10S C9S H9SA 110.9 . . ?
C10S C9S H9SB 110.9 . . ?
O6S C10S H10A 110.2 . . ?
O6S C10S H10B 110.2 . . ?
C9S C10S O6S 107.3(15) . . ?
C9S C10S H10A 110.2 . . ?
C9S C10S H10B 110.2 . . ?
H10A C10S H10B 108.5 . . ?
C12S O11S C15S 105.4(12) . . ?
O11S C12S H12D 110.1 . . ?
O11S C12S H12E 110.1 . . ?
O11S C12S C13S 108.2(14) . . ?
H12D C12S H12E 108.4 . . ?
C13S C12S H12D 110.1 . . ?
C13S C12S H12E 110.1 . . ?
C12S C13S H13A 111.1 . . ?
C12S C13S H13B 111.1 . . ?
H13A C13S H13B 109.1 . . ?
C14S C13S C12S 103.3(14) . . ?
C14S C13S H13A 111.1 . . ?
C14S C13S H13B 111.1 . . ?
C13S C14S H14E 112.0 . . ?
C13S C14S H14F 112.0 . . ?
C13S C14S C15S 98.7(14) . . ?
H14E C14S H14F 109.7 . . ?
C15S C14S H14E 112.0 . . ?
C15S C14S H14F 112.0 . . ?
O11S C15S C14S 108.3(14) . . ?
O11S C15S H15A 110.0 . . ?
O11S C15S H15B 110.0 . . ?
C14S C15S H15A 110.0 . . ?
C14S C15S H15B 110.0 . . ?
H15A C15S H15B 108.4 . . ?
C19S O16S C18S 97.9(19) . . ?
C17S C17S H17F 100.5 3_655 . ?
C17S C17S H17G 149.4 3_655 . ?
H17F C17S H17G 109.5 . . ?
C19S C17S C17S 135(7) 3_655 3_655 ?
C19S C17S H17F 106.0 3_655 . ?
C19S C17S H17G 29.2 3_655 . ?
C19S C17S C18S 82(6) 3_655 . ?
C18S C17S C17S 55.2(19) . 3_655 ?
C18S C17S H17F 107.4 . . ?
C18S C17S H17G 108.0 . . ?
O16S C19S H19A 108.9 . . ?
O16S C19S H19B 105.5 . . ?
C17S C19S O16S 54(5) 3_655 . ?
C17S C19S H19A 104.5 3_655 . ?
C17S C19S H19B 144.9 3_655 . ?
H19A C19S H19B 109.5 . . ?
O16S C18S C17S 107(2) . . ?
O16S C18S H18C 104.5 . . ?
O16S C18S H18D 83.4 . . ?
C17S C18S H18C 116.9 . . ?
C17S C18S H18D 117.5 . . ?
H18C C18S H18D 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C6 N2 -33.2(11) . . . . ?
Ce1 O1 C6 C7 84.3(10) . . . . ?
Ce1 O1 C6 C8 -153.4(7) . . . . ?
Ce1 O3 C22 N6 32.3(11) . . . . ?
Ce1 O3 C22 C23 148.7(7) . . . . ?
Ce1 O3 C22 C24 -87.9(10) . . . . ?
Ce1 O5 C2AA C87 139.6(8) . . . . ?
Ce1 O5 C144 C85 -162.4(7) . . . . ?
Ce1 N1 N2 C4 -169.7(7) . . . . ?
Ce1 N1 N2 C6 -0.2(11) . . . . ?
Ce1 N1 C2 C1 -10.8(17) . . . . ?
Ce1 N1 C2 C3 166.5(8) . . . . ?
Ce1 N5 N6 C20 153.4(7) . . . . ?
Ce1 N5 N6 C22 -26.1(11) . . . . ?
Ce1 N5 C18 C17 38.6(17) . . . . ?
Ce1 N5 C18 C19 -143.3(9) . . . . ?
Ce1 N9 N10 C36 -177.9(8) . . . . ?
Ce1 N11 N12 C41 168.8(8) . . . . ?
Ce1 N11 C39 C38 94(4) . . . . ?
Ce1 N11 C39 C40 -85(4) . . . . ?
Ce1 N12 C41 C40 100(4) . . . . ?
Ce1 N12 C41 C42 -79(4) . . . . ?
Ce2 O1 C6 N2 160.9(6) . . . . ?
Ce2 O1 C6 C7 -81.6(9) . . . . ?
Ce2 O1 C6 C8 40.6(10) . . . . ?
Ce2 O2 C11 N3 -161.4(6) . . . . ?
Ce2 O2 C11 C9 79.0(10) . . . . ?
Ce2 O2 C11 C10 -41.5(10) . . . . ?
Ce2 O3 C22 N6 -165.7(6) . . . . ?
Ce2 O3 C22 C23 -49.3(11) . . . . ?
Ce2 O3 C22 C24 74.0(10) . . . . ?
Ce2 O4 C27 N7 167.9(6) . . . . ?
Ce2 O4 C27 C25 -73.2(11) . . . . ?
Ce2 O4 C27 C26 49.3(11) . . . . ?
Ce2 O6 C1BA C142 -144.4(9) . . . . ?
Ce2 O6 C175 C183 126.8(10) . . . . ?
Ce2 N13 N14 C46 -173.5(9) . . . . ?
Ce3 O2 C11 N3 20.1(11) . . . . ?
Ce3 O2 C11 C9 -99.5(9) . . . . ?
Ce3 O2 C11 C10 140.0(7) . . . . ?
Ce3 O4 C27 N7 -32.7(12) . . . . ?
Ce3 O4 C27 C25 86.2(10) . . . . ?
Ce3 O4 C27 C26 -151.4(7) . . . . ?
Ce3 O6 C1BA C142 114.2(10) . . . . ?
Ce3 O6 C175 C183 -134.6(10) . . . . ?
Ce3 N4 C15 C14 170.9(7) . . . . ?
Ce3 N4 C15 C16 -11.5(17) . . . . ?
Ce3 N8 C31 C30 173.8(8) . . . . ?
Ce3 N8 C31 C32 -1.0(18) . . . . ?
Ce3 N15 N16 C51 171.3(8) . . . . ?
Ce3 N17 N18 C56 -178.1(9) . . . . ?
O1 C6 C7 C9 91.4(12) . . . . ?
O1 C6 C8 C10 -91.3(13) . . . . ?
O3 C22 C23 C26 92.0(12) . . . . ?
O3 C22 C24 C25 -90.2(12) . . . . ?
O5 C2AA C87 C85 24.4(13) . . . . ?
O6 C1BA C142 C183 29.4(17) . . . . ?
O6 C175 C183 C142 27.0(17) . . . . ?
N1 N2 C4 C3 -0.4(12) . . . . ?
N1 N2 C4 C5 178.5(10) . . . . ?
N1 N2 C6 O1 18.1(12) . . . . ?
N1 N2 C6 C7 -99.9(11) . . . . ?
N1 N2 C6 C8 137.7(9) . . . . ?
N1 C2 C3 C4 -0.1(13) . . . . ?
N2 N1 C2 C1 -177.4(10) . . . . ?
N2 N1 C2 C3 -0.2(12) . . . . ?
N2 C6 C7 C9 -151.4(10) . . . . ?
N2 C6 C8 C10 150.0(11) . . . . ?
N3 N4 C15 C14 1.1(12) . . . . ?
N3 N4 C15 C16 178.7(10) . . . . ?
N3 C13 C14 C15 0.0(13) . . . . ?
N4 N3 C11 O2 -22.0(12) . . . . ?
N4 N3 C11 C9 96.0(11) . . . . ?
N4 N3 C11 C10 -138.5(9) . . . . ?
N4 N3 C13 C12 -176.2(10) . . . . ?
N4 N3 C13 C14 0.7(13) . . . . ?
N5 N6 C20 C19 0.8(13) . . . . ?
N5 N6 C20 C21 179.9(11) . . . . ?
N5 N6 C22 O3 0.3(13) . . . . ?
N5 N6 C22 C23 -116.3(10) . . . . ?
N5 N6 C22 C24 120.1(10) . . . . ?
N5 C18 C19 C20 -0.2(15) . . . . ?
N6 N5 C18 C17 -177.5(10) . . . . ?
N6 N5 C18 C19 0.6(13) . . . . ?
N6 C22 C23 C26 -150.2(10) . . . . ?
N6 C22 C24 C25 149.8(10) . . . . ?
N7 N8 C31 C30 -1.6(13) . . . . ?
N7 N8 C31 C32 -176.4(10) . . . . ?
N7 C29 C30 C31 2.6(14) . . . . ?
N8 N7 C27 O4 20.2(13) . . . . ?
N8 N7 C27 C25 -97.4(11) . . . . ?
N8 N7 C27 C26 136.5(10) . . . . ?
N8 N7 C29 C28 173.3(11) . . . . ?
N8 N7 C29 C30 -3.7(13) . . . . ?
N9 N10 C36 C35 -1.0(12) . . . . ?
N9 N10 C36 C37 179.4(9) . . . . ?
N9 C34 C35 C36 0.9(13) . . . . ?
N10 N9 C34 C33 -178.8(9) . . . . ?
N10 N9 C34 C35 -1.6(12) . . . . ?
N11 N12 C41 C40 0.4(13) . . . . ?
N11 N12 C41 C42 -178.4(10) . . . . ?
N11 C39 C40 C41 0.4(14) . . . . ?
N12 N11 C39 C38 179.1(10) . . . . ?
N12 N11 C39 C40 -0.2(13) . . . . ?
N13 N14 C46 C45 0.5(14) . . . . ?
N13 N14 C46 C47 -179.2(12) . . . . ?
N13 C44 C45 C46 -0.4(14) . . . . ?
N14 N13 C44 C43 -177.1(10) . . . . ?
N14 N13 C44 C45 0.7(13) . . . . ?
N15 N16 C51 C50 1.8(12) . . . . ?
N15 N16 C51 C52 179.6(10) . . . . ?
N15 C49 C50 C51 0.3(14) . . . . ?
N16 N15 C49 C48 -179.4(10) . . . . ?
N16 N15 C49 C50 0.8(13) . . . . ?
N17 N18 C56 C55 1.5(14) . . . . ?
N17 N18 C56 C57 179.0(12) . . . . ?
N17 C54 C55 C56 0.4(14) . . . . ?
N18 N17 C54 C53 -176.3(10) . . . . ?
N18 N17 C54 C55 0.5(13) . . . . ?
C1 C2 C3 C4 177.0(11) . . . . ?
C1BA O6 C175 C183 -9.0(15) . . . . ?
C1BA C142 C183 C175 -34.6(18) . . . . ?
C2 N1 N2 C4 0.4(12) . . . . ?
C2 N1 N2 C6 169.9(9) . . . . ?
C2 C3 C4 N2 0.3(12) . . . . ?
C2 C3 C4 C5 -178.5(12) . . . . ?
C2AA O5 C144 C85 -18.5(12) . . . . ?
C4 N2 C6 O1 -174.4(9) . . . . ?
C4 N2 C6 C7 67.6(13) . . . . ?
C4 N2 C6 C8 -54.8(14) . . . . ?
C6 N2 C4 C3 -168.9(10) . . . . ?
C6 N2 C4 C5 10.1(17) . . . . ?
C6 C7 C9 C11 1.7(16) . . . . ?
C6 C8 C10 C11 -1.0(17) . . . . ?
C7 C6 C8 C10 29.5(15) . . . . ?
C7 C9 C11 O2 -89.7(12) . . . . ?
C7 C9 C11 N3 152.0(10) . . . . ?
C7 C9 C11 C10 27.1(15) . . . . ?
C8 C6 C7 C9 -29.7(14) . . . . ?
C8 C10 C11 O2 90.4(12) . . . . ?
C8 C10 C11 N3 -151.7(10) . . . . ?
C8 C10 C11 C9 -27.3(15) . . . . ?
C11 N3 N4 Ce3 16.5(11) . . . . ?
C11 N3 N4 C15 -171.8(9) . . . . ?
C11 N3 C13 C12 -6.9(18) . . . . ?
C11 N3 C13 C14 170.0(10) . . . . ?
C12 C13 C14 C15 176.6(12) . . . . ?
C13 N3 N4 Ce3 -172.8(7) . . . . ?
C13 N3 N4 C15 -1.1(12) . . . . ?
C13 N3 C11 O2 169.2(10) . . . . ?
C13 N3 C11 C9 -72.8(13) . . . . ?
C13 N3 C11 C10 52.7(15) . . . . ?
C13 C14 C15 N4 -0.7(14) . . . . ?
C13 C14 C15 C16 -178.0(12) . . . . ?
C17 C18 C19 C20 177.7(12) . . . . ?
C18 N5 N6 C20 -0.9(12) . . . . ?
C18 N5 N6 C22 179.6(10) . . . . ?
C18 C19 C20 N6 -0.4(14) . . . . ?
C18 C19 C20 C21 -179.5(13) . . . . ?
C20 N6 C22 O3 -179.0(10) . . . . ?
C20 N6 C22 C23 64.3(14) . . . . ?
C20 N6 C22 C24 -59.2(14) . . . . ?
C22 N6 C20 C19 -179.8(10) . . . . ?
C22 N6 C20 C21 -0.7(19) . . . . ?
C22 C23 C26 C27 0.9(16) . . . . ?
C22 C24 C25 C27 -2.4(16) . . . . ?
C23 C22 C24 C25 29.8(14) . . . . ?
C23 C26 C27 O4 -92.3(12) . . . . ?
C23 C26 C27 N7 150.3(10) . . . . ?
C23 C26 C27 C25 26.4(15) . . . . ?
C24 C22 C23 C26 -28.8(14) . . . . ?
C24 C25 C27 O4 92.2(12) . . . . ?
C24 C25 C27 N7 -149.9(10) . . . . ?
C24 C25 C27 C26 -25.8(15) . . . . ?
C27 N7 N8 Ce3 -2.6(12) . . . . ?
C27 N7 N8 C31 173.8(10) . . . . ?
C27 N7 C29 C28 4.0(19) . . . . ?
C27 N7 C29 C30 -173.0(11) . . . . ?
C28 C29 C30 C31 -174.1(13) . . . . ?
C29 N7 N8 Ce3 -173.1(7) . . . . ?
C29 N7 N8 C31 3.4(12) . . . . ?
C29 N7 C27 O4 -171.1(11) . . . . ?
C29 N7 C27 C25 71.2(15) . . . . ?
C29 N7 C27 C26 -54.8(15) . . . . ?
C29 C30 C31 N8 -0.6(14) . . . . ?
C29 C30 C31 C32 173.7(12) . . . . ?
C33 C34 C35 C36 177.6(12) . . . . ?
C34 N9 N10 Ce1 179.5(8) . . . . ?
C34 N9 N10 C36 1.6(11) . . . . ?
C34 C35 C36 N10 0.0(13) . . . . ?
C34 C35 C36 C37 179.5(12) . . . . ?
C38 C39 C40 C41 -178.7(12) . . . . ?
C39 N11 N12 Ce1 -168.9(8) . . . . ?
C39 N11 N12 C41 -0.2(12) . . . . ?
C39 C40 C41 N12 -0.5(13) . . . . ?
C39 C40 C41 C42 178.1(13) . . . . ?
C43 C44 C45 C46 177.1(13) . . . . ?
C44 N13 N14 Ce2 172.8(9) . . . . ?
C44 N13 N14 C46 -0.7(13) . . . . ?
C44 C45 C46 N14 0.0(14) . . . . ?
C44 C45 C46 C47 179.6(15) . . . . ?
C48 C49 C50 C51 -179.5(12) . . . . ?
C49 N15 N16 Ce3 -172.9(8) . . . . ?
C49 N15 N16 C51 -1.6(11) . . . . ?
C49 C50 C51 N16 -1.3(14) . . . . ?
C49 C50 C51 C52 -178.8(13) . . . . ?
C53 C54 C55 C56 176.8(13) . . . . ?
C54 N17 N18 Ce3 176.9(9) . . . . ?
C54 N17 N18 C56 -1.2(13) . . . . ?
C54 C55 C56 N18 -1.2(14) . . . . ?
C54 C55 C56 C57 -178.4(14) . . . . ?
C87 C85 C144 O5 33.6(13) . . . . ?
C144 O5 C2AA C87 -4.2(12) . . . . ?
C144 C85 C87 C2AA -35.0(13) . . . . ?
C175 O6 C1BA C142 -11.8(14) . . . . ?
O1S C2S C3S C4S 33.1(17) . . . . ?
C2S O1S C5S C4S 13.6(17) . . . . ?
C2S C3S C4S C5S -24.3(18) . . . . ?
C3S C4S C5S O1S 7.8(19) . . . . ?
C5S O1S C2S C3S -29.2(17) . . . . ?
O6S C7S C8S C9S 31(2) . . . . ?
C7S O6S C10S C9S 3(2) . . . . ?
C7S C8S C9S C10S -28(2) . . . . ?
C8S C9S C10S O6S 15(2) . . . . ?
C10S O6S C7S C8S -22(2) . . . . ?
O11S C12S C13S C14S -28.9(18) . . . . ?
C12S O11S C15S C14S 19.9(18) . . . . ?
C12S C13S C14S C15S 37.8(17) . . . . ?
C13S C14S C15S O11S -36.7(18) . . . . ?
C15S O11S C12S C13S 5.4(18) . . . . ?
C17S C17S C18S O16S 29(3) 3_655 . . . ?
C19S O16S C18S C17S -40(2) . . . . ?
C19S C17S C18S O16S -166(6) 3_655 . . . ?
C18S O16S C19S C17S -6(7) . . . 3_655 ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1481514'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
# publcif _publ_body_element loop end
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H76 Ce N8'
_chemical_formula_sum            'C44 H76 Ce N8'
_chemical_formula_weight         857.24
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   20.0706(17)
_cell_length_b                   12.7480(11)
_cell_length_c                   18.5268(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4740.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    173.10
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1223 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8038. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60849
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         3.666
_diffrn_ambient_temperature      173.10
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_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         0.820
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                11290
_reflns_number_total             11741
_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         1.170
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 4849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         11741
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.187
_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)+6.5260P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0819
_refine_special_details          'ISOR command used on disordered tBu groups.'
_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. Restrained distances
 C4-C10A \\sim C10B-C1 \\sim C7AA-C10B \\sim C6AA-C10A \\sim C17C-C10A \\sim
C17C-C10B
 with sigma of 0.02
 C14-C10B \\sim C14-C10A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uiso(C10A) = Uiso(C10B)
4. Others
 Fixed Sof: C10B(0.5) C6AA(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C7AA(0.5)
 H7AA(0.5) H7AB(0.5) H7AC(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) C10A(0.5)
5.a Riding coordinates:
 C17C(H17A,H17B,H17C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C13(H13), C8(H8)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C0AA(H0AA,H0AB,H0AC), C41(H41A,H41B,H41C), C39(H39A,H39B,
 H39C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C2AA(H2AA,H2AB,H2AC),
 C32(H32A,H32B,H32C), C69(H69A,H69B,H69C), C35(H35A,H35B,H35C), C33(H33A,H33B,
 H33C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C21(H21A,
 H21B,H21C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C),
 C40(H40A,H40B,H40C), C31(H31A,H31B,H31C), C30(H30A,H30B,H30C), C6AA(H6AA,H6AB,
 H6AC), C7AA(H7AA,H7AB,H7AC), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.58795(2) 0.11148(2) 0.48989(2) 0.01234(6) Uani 1 1 d . . . . .
C1AA C 0.4256(3) 0.3717(4) 0.4861(4) 0.0280(13) Uani 1 1 d . . . . .
N1 N 0.5953(2) -0.0677(3) 0.5170(2) 0.0158(8) Uani 1 1 d . . . . .
N2 N 0.52896(18) -0.0476(3) 0.4998(2) 0.0147(8) Uani 1 1 d . . . . .
N7 N 0.6775(2) 0.0918(3) 0.4080(2) 0.0156(8) Uani 1 1 d . . . . .
N8 N 0.6684(2) 0.1984(3) 0.4197(3) 0.0177(9) Uani 1 1 d . . . . .
C20 C 0.6969(3) 0.3697(4) 0.3616(4) 0.0318(14) Uani 1 1 d . . . . .
N4 N 0.5002(2) 0.2226(3) 0.4553(2) 0.0177(9) Uani 1 1 d . . . . .
C24 C 0.3922(3) -0.0330(4) 0.4793(4) 0.0309(14) Uani 1 1 d . . . . .
H24A H 0.3987 0.0109 0.5208 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.3455 -0.0382 0.4689 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.4149 -0.0032 0.4386 0.046 Uiso 1 1 calc GR . . . .
C0AA C 0.7514(4) -0.0172(5) 0.2397(3) 0.0317(14) Uani 1 1 d . . . . .
H0AA H 0.7884 0.0297 0.2336 0.048 Uiso 1 1 calc GR . . . .
H0AB H 0.7134 0.0098 0.2142 0.048 Uiso 1 1 calc GR . . . .
H0AC H 0.7627 -0.0850 0.2209 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.4202(3) -0.1423(3) 0.4946(3) 0.0212(11) Uani 1 1 d . . . . .
C41 C 0.6954(5) 0.3990(6) 0.2822(4) 0.063(3) Uani 1 1 d . . . . .
H41A H 0.6627 0.3572 0.2578 0.095 Uiso 1 1 calc GR . . . .
H41B H 0.7384 0.3866 0.2613 0.095 Uiso 1 1 calc GR . . . .
H41C H 0.6842 0.4719 0.2774 0.095 Uiso 1 1 calc GR . . . .
C39 C 0.6332(3) 0.4084(4) 0.3971(3) 0.0309(14) Uani 1 1 d . . . . .
H39A H 0.6305 0.4834 0.3928 0.046 Uiso 1 1 calc GR . . . .
H39B H 0.6334 0.3894 0.4473 0.046 Uiso 1 1 calc GR . . . .
H39C H 0.5954 0.3770 0.3738 0.046 Uiso 1 1 calc GR . . . .
C5AA C 0.4943(2) -0.1364(3) 0.5091(3) 0.0170(9) Uani 1 1 d . . . . .
C23 C 0.6598(3) -0.2598(5) 0.6365(3) 0.0281(13) Uani 1 1 d . . . . .
H23A H 0.6469 -0.2054 0.6695 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.7016 -0.2892 0.6515 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.6264 -0.3137 0.6361 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.4091(4) -0.2122(5) 0.4283(4) 0.0397(16) Uani 1 1 d . . . . .
H25A H 0.3622 -0.2176 0.4186 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.4269 -0.2808 0.4375 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.4312 -0.1820 0.3873 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.6006(3) -0.1680(4) 0.5368(3) 0.0170(11) Uani 1 1 d . . . . .
C2AA C 0.7961(3) -0.0699(5) 0.3596(3) 0.0282(13) Uani 1 1 d . . . . .
H2AA H 0.8065 -0.1384 0.3412 0.042 Uiso 1 1 calc GR . . . .
H2AB H 0.7870 -0.0745 0.4103 0.042 Uiso 1 1 calc GR . . . .
H2AC H 0.8333 -0.0239 0.3517 0.042 Uiso 1 1 calc GR . . . .
C3 C 0.5379(3) -0.2146(4) 0.5325(3) 0.0192(11) Uani 1 1 d . . . . .
H3 H 0.5273 -0.2839 0.5431 0.023 Uiso 1 1 calc R . . . .
C18 C 0.7334(3) 0.1800(4) 0.3231(3) 0.0206(11) Uani 1 1 d . . . . .
H18 H 0.7604 0.1957 0.2837 0.025 Uiso 1 1 calc R . . . .
C14 C 0.6394(3) 0.2570(4) 0.6531(4) 0.0273(13) Uani 1 1 d D . . . .
N3 N 0.5164(2) 0.1599(3) 0.3972(2) 0.0170(9) Uani 1 1 d . . . . .
C13 C 0.6018(3) 0.2240(4) 0.7110(3) 0.0267(13) Uani 1 1 d . . . . .
H13 H 0.6052 0.2475 0.7584 0.032 Uiso 1 1 calc R . . . .
C3AA C 0.4896(3) 0.1346(4) 0.2683(3) 0.0250(13) Uani 1 1 d . . . . .
C32 C 0.4806(5) 0.4340(8) 0.5179(7) 0.098(4) Uani 1 1 d . . . . .
H32A H 0.5069 0.3899 0.5487 0.147 Uiso 1 1 calc GR . . . .
H32B H 0.4623 0.4908 0.5456 0.147 Uiso 1 1 calc GR . . . .
H32C H 0.5080 0.4616 0.4800 0.147 Uiso 1 1 calc GR . . . .
C69 C 0.6765(3) -0.1022(5) 0.3307(3) 0.0289(12) Uani 1 1 d . . . . .
H69A H 0.6384 -0.0769 0.3045 0.043 Uiso 1 1 calc GR . . . .
H69B H 0.6658 -0.1068 0.3811 0.043 Uiso 1 1 calc GR . . . .
H69C H 0.6887 -0.1703 0.3130 0.043 Uiso 1 1 calc GR . . . .
N5 N 0.5687(2) 0.1385(3) 0.6135(2) 0.0200(10) Uani 1 1 d . . . . .
C16 C 0.7346(3) -0.0267(4) 0.3203(3) 0.0177(10) Uani 1 1 d . . . . .
C35 C 0.5252(4) -0.0338(5) 0.7137(4) 0.0398(16) Uani 1 1 d . . . . .
H35A H 0.4926 -0.0768 0.7374 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.5682 -0.0463 0.7346 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.5263 -0.0507 0.6633 0.060 Uiso 1 1 calc GR . . . .
N6 N 0.6195(2) 0.2059(3) 0.5940(3) 0.0216(10) Uani 1 1 d . . . . .
C9 C 0.4535(3) 0.2917(4) 0.4334(3) 0.0201(11) Uani 1 1 d . . . . .
C33 C 0.4378(3) 0.1026(8) 0.6916(3) 0.0448(17) Uani 1 1 d . . . . .
H33A H 0.4376 0.0840 0.6414 0.067 Uiso 1 1 calc GR . . . .
H33B H 0.4272 0.1756 0.6967 0.067 Uiso 1 1 calc GR . . . .
H33C H 0.4054 0.0612 0.7168 0.067 Uiso 1 1 calc GR . . . .
C22 C 0.6863(3) -0.3011(4) 0.5079(4) 0.0312(13) Uani 1 1 d . . . . .
H22A H 0.7273 -0.3325 0.5234 0.047 Uiso 1 1 calc GR . . . .
H22B H 0.6919 -0.2724 0.4604 0.047 Uiso 1 1 calc GR . . . .
H22C H 0.6518 -0.3532 0.5071 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.7010(3) 0.2507(4) 0.3682(3) 0.0207(11) Uani 1 1 d . . . . .
C8 C 0.4397(3) 0.2738(4) 0.3607(3) 0.0232(11) Uani 1 1 d . . . . .
H8 H 0.4098 0.3105 0.3318 0.028 Uiso 1 1 calc R . . . .
C29 C 0.5615(3) 0.1519(6) 0.2433(3) 0.0386(17) Uani 1 1 d . . . . .
H29A H 0.5916 0.1283 0.2801 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.5686 0.2253 0.2344 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.5693 0.1131 0.1997 0.058 Uiso 1 1 calc GR . . . .
C34 C 0.5065(3) 0.1095(7) 0.8032(3) 0.0411(15) Uani 1 1 d . . . . .
H34A H 0.4756 0.0650 0.8282 0.062 Uiso 1 1 calc GR . . . .
H34B H 0.4935 0.1815 0.8092 0.062 Uiso 1 1 calc GR . . . .
H34C H 0.5504 0.0995 0.8227 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.7202(3) -0.1287(5) 0.5608(3) 0.0303(14) Uani 1 1 d . . . . .
H21A H 0.7070 -0.0732 0.5928 0.045 Uiso 1 1 calc GR . . . .
H21B H 0.7257 -0.1012 0.5129 0.045 Uiso 1 1 calc GR . . . .
H21C H 0.7616 -0.1581 0.5771 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.7169(3) 0.0805(4) 0.3491(3) 0.0173(10) Uani 1 1 d . . . . .
C27 C 0.4762(4) 0.0168(5) 0.2777(4) 0.0390(17) Uani 1 1 d . . . . .
H27A H 0.4834 -0.0185 0.2327 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.4309 0.0065 0.2929 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.5058 -0.0112 0.3136 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.4800(3) 0.1897(4) 0.3402(3) 0.0198(11) Uani 1 1 d . . . . .
C28 C 0.4415(3) 0.1806(5) 0.2121(3) 0.0328(14) Uani 1 1 d . . . . .
H28A H 0.4469 0.2554 0.2102 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.3965 0.1641 0.2254 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.4511 0.1511 0.1655 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.3855(3) -0.1884(6) 0.5608(4) 0.0432(18) Uani 1 1 d . . . . .
H26A H 0.3948 -0.1455 0.6021 0.065 Uiso 1 1 calc GR . . . .
H26B H 0.4017 -0.2582 0.5692 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.3383 -0.1906 0.5526 0.065 Uiso 1 1 calc GR . . . .
C4AA C 0.6670(3) -0.2134(4) 0.5602(3) 0.0191(10) Uani 1 1 d . . . . .
C11 C 0.5066(3) 0.0819(5) 0.7231(3) 0.0290(14) Uani 1 1 d . . . . .
C12 C 0.5578(3) 0.1488(4) 0.6849(3) 0.0229(11) Uani 1 1 d . . . . .
C40 C 0.7570(4) 0.4201(5) 0.4004(6) 0.068(3) Uani 1 1 d . . . . .
H40A H 0.7976 0.3956 0.3788 0.103 Uiso 1 1 calc GR . . . .
H40B H 0.7563 0.4010 0.4505 0.103 Uiso 1 1 calc GR . . . .
H40C H 0.7545 0.4950 0.3960 0.103 Uiso 1 1 calc GR . . . .
C31 C 0.3831(5) 0.3158(7) 0.5404(5) 0.073(3) Uani 1 1 d . . . . .
H31A H 0.4110 0.2760 0.5723 0.109 Uiso 1 1 calc GR . . . .
H31B H 0.3530 0.2694 0.5158 0.109 Uiso 1 1 calc GR . . . .
H31C H 0.3581 0.3662 0.5677 0.109 Uiso 1 1 calc GR . . . .
C30 C 0.3809(5) 0.4504(6) 0.4441(5) 0.065(3) Uani 1 1 d . . . . .
H30A H 0.3628 0.5010 0.4771 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.3452 0.4130 0.4211 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.4071 0.4856 0.4081 0.097 Uiso 1 1 calc GR . . . .
C17C C 0.6693(4) 0.4406(5) 0.6201(5) 0.048(2) Uani 1 1 d D . . . .
H17A H 0.6552 0.4313 0.5710 0.072 Uiso 1 1 d R . . A .
H17B H 0.7040 0.4923 0.6220 0.072 Uiso 1 1 d R . . . .
H17C H 0.6322 0.4636 0.6487 0.072 Uiso 1 1 d R . . . .
C10B C 0.7006(6) 0.3349(8) 0.6414(6) 0.0214(17) Uiso 0.5 1 d D . P A 2
C6AA C 0.7088(12) 0.365(2) 0.7361(10) 0.052(7) Uani 0.5 1 d D U P A 1
H6AA H 0.6701 0.3878 0.7621 0.077 Uiso 0.5 1 calc GR . P A 1
H6AB H 0.7417 0.4197 0.7364 0.077 Uiso 0.5 1 calc GR . P A 1
H6AC H 0.7268 0.3033 0.7585 0.077 Uiso 0.5 1 calc GR . P A 1
C7AA C 0.7348(12) 0.3463(19) 0.7152(10) 0.051(6) Uani 0.5 1 d D . P A 2
H7AA H 0.7026 0.3673 0.7507 0.077 Uiso 0.5 1 calc GR . P A 2
H7AB H 0.7692 0.3985 0.7121 0.077 Uiso 0.5 1 calc GR . P A 2
H7AC H 0.7541 0.2804 0.7290 0.077 Uiso 0.5 1 calc GR . P A 2
C1 C 0.7518(7) 0.2976(11) 0.5871(8) 0.030(3) Uani 0.5 1 d D U P A 2
H1A H 0.7677 0.2295 0.6008 0.046 Uiso 0.5 1 calc GR . P A 2
H1B H 0.7884 0.3461 0.5858 0.046 Uiso 0.5 1 calc GR . P A 2
H1C H 0.7316 0.2938 0.5401 0.046 Uiso 0.5 1 calc GR . P A 2
C4 C 0.7489(7) 0.2962(11) 0.6175(8) 0.033(3) Uani 0.5 1 d D U P A 1
H4A H 0.7639 0.2331 0.6406 0.050 Uiso 0.5 1 calc GR . P A 1
H4B H 0.7842 0.3469 0.6174 0.050 Uiso 0.5 1 calc GR . P A 1
H4C H 0.7360 0.2809 0.5687 0.050 Uiso 0.5 1 calc GR . P A 1
C10A C 0.6895(6) 0.3399(8) 0.6583(6) 0.0214(17) Uiso 0.5 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 N1 2.343(4) . ?
Ce1 N2 2.356(4) . ?
Ce1 N7 2.365(4) . ?
Ce1 N8 2.350(4) . ?
Ce1 N4 2.350(4) . ?
Ce1 N3 2.322(4) . ?
Ce1 N5 2.348(4) . ?
Ce1 N6 2.359(5) . ?
C1AA C32 1.481(10) . ?
C1AA C9 1.518(8) . ?
C1AA C31 1.499(9) . ?
C1AA C30 1.555(10) . ?
N1 N2 1.393(5) . ?
N1 C2 1.334(6) . ?
N2 C5AA 1.340(5) . ?
N7 N8 1.389(5) . ?
N7 C17 1.356(7) . ?
N8 C19 1.336(7) . ?
C20 C41 1.519(10) . ?
C20 C39 1.520(8) . ?
C20 C19 1.524(7) . ?
C20 C40 1.544(10) . ?
N4 N3 1.381(6) . ?
N4 C9 1.348(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C5 1.529(7) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C16 1.536(8) . ?
C5 C5AA 1.515(7) . ?
C5 C25 1.534(8) . ?
C5 C26 1.527(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C5AA C3 1.395(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C4AA 1.538(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C2 C3 1.392(7) . ?
C2 C4AA 1.517(7) . ?
C2AA H2AA 0.9600 . ?
C2AA H2AB 0.9600 . ?
C2AA H2AC 0.9600 . ?
C2AA C16 1.535(8) . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.391(7) . ?
C18 C17 1.397(7) . ?
C14 C13 1.378(9) . ?
C14 N6 1.336(7) . ?
C14 C10B 1.594(13) . ?
C14 C10A 1.462(12) . ?
N3 C7 1.339(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.392(8) . ?
C3AA C29 1.531(9) . ?
C3AA C27 1.535(8) . ?
C3AA C7 1.518(7) . ?
C3AA C28 1.538(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C16 1.525(7) . ?
N5 N6 1.382(6) . ?
N5 C12 1.346(7) . ?
C16 C17 1.509(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 C11 1.530(9) . ?
C9 C8 1.394(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C11 1.522(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C4AA 1.530(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.397(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C11 1.525(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C4AA 1.519(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C11 C12 1.511(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17C H17A 0.9599 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C17C C10B 1.540(12) . ?
C17C C10A 1.521(12) . ?
C10B C7AA 1.537(16) . ?
C10B C1 1.514(14) . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?
C6AA C10A 1.526(15) . ?
C7AA H7AA 0.9600 . ?
C7AA H7AB 0.9600 . ?
C7AA H7AC 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C10A 1.517(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 N2 34.49(13) . . ?
N1 Ce1 N7 89.21(13) . . ?
N1 Ce1 N8 122.34(14) . . ?
N1 Ce1 N4 133.91(14) . . ?
N1 Ce1 N5 86.80(15) . . ?
N1 Ce1 N6 107.76(15) . . ?
N2 Ce1 N7 109.90(13) . . ?
N2 Ce1 N6 120.69(15) . . ?
N8 Ce1 N2 142.59(14) . . ?
N8 Ce1 N7 34.25(13) . . ?
N8 Ce1 N6 91.56(16) . . ?
N4 Ce1 N2 99.41(13) . . ?
N4 Ce1 N7 117.32(14) . . ?
N4 Ce1 N8 94.58(15) . . ?
N4 Ce1 N6 96.66(15) . . ?
N3 Ce1 N1 117.18(15) . . ?
N3 Ce1 N2 88.61(14) . . ?
N3 Ce1 N7 91.34(15) . . ?
N3 Ce1 N8 83.69(15) . . ?
N3 Ce1 N4 34.38(14) . . ?
N3 Ce1 N5 125.49(15) . . ?
N3 Ce1 N6 129.39(15) . . ?
N5 Ce1 N2 88.14(15) . . ?
N5 Ce1 N7 140.04(15) . . ?
N5 Ce1 N8 125.70(15) . . ?
N5 Ce1 N4 93.08(15) . . ?
N5 Ce1 N6 34.14(15) . . ?
N6 Ce1 N7 112.01(15) . . ?
C32 C1AA C9 110.0(5) . . ?
C32 C1AA C31 114.3(8) . . ?
C32 C1AA C30 106.4(7) . . ?
C9 C1AA C30 108.9(6) . . ?
C31 C1AA C9 108.7(5) . . ?
C31 C1AA C30 108.3(6) . . ?
N2 N1 Ce1 73.2(2) . . ?
C2 N1 Ce1 176.3(4) . . ?
C2 N1 N2 108.3(4) . . ?
N1 N2 Ce1 72.3(2) . . ?
C5AA N2 Ce1 176.8(4) . . ?
C5AA N2 N1 108.1(4) . . ?
N8 N7 Ce1 72.3(2) . . ?
C17 N7 Ce1 166.2(3) . . ?
C17 N7 N8 107.9(4) . . ?
N7 N8 Ce1 73.5(2) . . ?
C19 N8 Ce1 165.2(4) . . ?
C19 N8 N7 108.2(4) . . ?
C41 C20 C39 108.8(6) . . ?
C41 C20 C19 108.9(6) . . ?
C41 C20 C40 111.3(6) . . ?
C39 C20 C19 109.5(5) . . ?
C39 C20 C40 108.7(6) . . ?
C19 C20 C40 109.6(5) . . ?
N3 N4 Ce1 71.7(2) . . ?
C9 N4 Ce1 175.5(4) . . ?
C9 N4 N3 107.9(4) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C24 H24A 109.5 . . ?
C5 C24 H24B 109.5 . . ?
C5 C24 H24C 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C16 C0AA H0AA 109.5 . . ?
C16 C0AA H0AB 109.5 . . ?
C16 C0AA H0AC 109.5 . . ?
C24 C5 C25 109.1(5) . . ?
C5AA C5 C24 110.4(4) . . ?
C5AA C5 C25 108.3(5) . . ?
C5AA C5 C26 108.9(5) . . ?
C26 C5 C24 109.5(5) . . ?
C26 C5 C25 110.7(5) . . ?
C20 C41 H41A 109.5 . . ?
C20 C41 H41B 109.5 . . ?
C20 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C20 C39 H39A 109.5 . . ?
C20 C39 H39B 109.5 . . ?
C20 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C5AA C5 122.0(4) . . ?
N2 C5AA C3 108.5(4) . . ?
C3 C5AA C5 129.5(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C4AA C23 H23A 109.5 . . ?
C4AA C23 H23B 109.5 . . ?
C4AA C23 H23C 109.5 . . ?
C5 C25 H25A 109.5 . . ?
C5 C25 H25B 109.5 . . ?
C5 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C2 C3 108.8(4) . . ?
N1 C2 C4AA 120.9(5) . . ?
C3 C2 C4AA 130.3(4) . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C16 C2AA H2AA 109.5 . . ?
C16 C2AA H2AB 109.5 . . ?
C16 C2AA H2AC 109.5 . . ?
C5AA C3 H3 126.9 . . ?
C2 C3 C5AA 106.2(4) . . ?
C2 C3 H3 126.9 . . ?
C19 C18 H18 127.2 . . ?
C19 C18 C17 105.7(4) . . ?
C17 C18 H18 127.2 . . ?
C13 C14 C10B 135.9(6) . . ?
C13 C14 C10A 123.1(7) . . ?
N6 C14 C13 109.0(5) . . ?
N6 C14 C10B 115.1(7) . . ?
N6 C14 C10A 127.8(7) . . ?
N4 N3 Ce1 73.9(3) . . ?
C7 N3 Ce1 174.9(4) . . ?
C7 N3 N4 108.8(4) . . ?
C14 C13 H13 126.7 . . ?
C14 C13 C12 106.7(5) . . ?
C12 C13 H13 126.7 . . ?
C29 C3AA C27 110.0(5) . . ?
C29 C3AA C28 109.3(5) . . ?
C27 C3AA C28 109.9(5) . . ?
C7 C3AA C29 108.6(5) . . ?
C7 C3AA C27 109.3(5) . . ?
C7 C3AA C28 109.8(5) . . ?
C1AA C32 H32A 109.5 . . ?
C1AA C32 H32B 109.5 . . ?
C1AA C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C16 C69 H69A 109.5 . . ?
C16 C69 H69B 109.5 . . ?
C16 C69 H69C 109.5 . . ?
N6 N5 Ce1 73.4(3) . . ?
C12 N5 Ce1 177.1(4) . . ?
C12 N5 N6 108.5(4) . . ?
C2AA C16 C0AA 108.3(5) . . ?
C69 C16 C0AA 109.9(5) . . ?
C69 C16 C2AA 109.2(4) . . ?
C17 C16 C0AA 108.9(4) . . ?
C17 C16 C2AA 110.3(4) . . ?
C17 C16 C69 110.3(4) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C35 H35A 109.5 . . ?
C11 C35 H35B 109.5 . . ?
C11 C35 H35C 109.5 . . ?
C14 N6 Ce1 177.7(4) . . ?
C14 N6 N5 108.0(5) . . ?
N5 N6 Ce1 72.5(3) . . ?
N4 C9 C1AA 120.1(5) . . ?
N4 C9 C8 108.8(5) . . ?
C8 C9 C1AA 131.1(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C33 H33A 109.5 . . ?
C11 C33 H33B 109.5 . . ?
C11 C33 H33C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4AA C22 H22A 109.5 . . ?
C4AA C22 H22B 109.5 . . ?
C4AA C22 H22C 109.5 . . ?
N8 C19 C20 121.9(5) . . ?
N8 C19 C18 109.6(4) . . ?
C18 C19 C20 128.5(5) . . ?
C9 C8 H8 127.1 . . ?
C9 C8 C7 105.9(5) . . ?
C7 C8 H8 127.1 . . ?
C3AA C29 H29A 109.5 . . ?
C3AA C29 H29B 109.5 . . ?
C3AA C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C34 H34A 109.5 . . ?
C11 C34 H34B 109.5 . . ?
C11 C34 H34C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4AA C21 H21A 109.5 . . ?
C4AA C21 H21B 109.5 . . ?
C4AA C21 H21C 109.5 . . ?
N7 C17 C18 108.6(4) . . ?
N7 C17 C16 121.2(4) . . ?
C18 C17 C16 130.1(5) . . ?
C3AA C27 H27A 109.5 . . ?
C3AA C27 H27B 109.5 . . ?
C3AA C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C7 C3AA 119.4(5) . . ?
N3 C7 C8 108.6(5) . . ?
C8 C7 C3AA 131.9(5) . . ?
C3AA C28 H28A 109.5 . . ?
C3AA C28 H28B 109.5 . . ?
C3AA C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C26 H26A 109.5 . . ?
C5 C26 H26B 109.5 . . ?
C5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C4AA C23 109.1(4) . . ?
C2 C4AA C22 108.7(5) . . ?
C2 C4AA C21 110.4(4) . . ?
C22 C4AA C23 109.0(5) . . ?
C21 C4AA C23 109.4(5) . . ?
C21 C4AA C22 110.2(5) . . ?
C33 C11 C35 110.2(6) . . ?
C33 C11 C34 109.4(5) . . ?
C34 C11 C35 109.5(6) . . ?
C12 C11 C35 109.0(5) . . ?
C12 C11 C33 109.7(5) . . ?
C12 C11 C34 109.1(6) . . ?
C13 C12 C11 131.1(5) . . ?
N5 C12 C13 107.8(5) . . ?
N5 C12 C11 121.1(5) . . ?
C20 C40 H40A 109.5 . . ?
C20 C40 H40B 109.5 . . ?
C20 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1AA C31 H31A 109.5 . . ?
C1AA C31 H31B 109.5 . . ?
C1AA C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1AA C30 H30A 109.5 . . ?
C1AA C30 H30B 109.5 . . ?
C1AA C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C10B C17C H17A 104.8 . . ?
C10B C17C H17B 107.2 . . ?
C10B C17C H17C 116.2 . . ?
C10A C17C H17A 114.5 . . ?
C10A C17C H17B 111.6 . . ?
C10A C17C H17C 102.0 . . ?
C17C C10B C14 105.4(7) . . ?
C7AA C10B C14 106.4(11) . . ?
C7AA C10B C17C 109.1(12) . . ?
C1 C10B C14 114.7(9) . . ?
C1 C10B C17C 112.4(10) . . ?
C1 C10B C7AA 108.6(13) . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?
C10A C6AA H6AA 109.5 . . ?
C10A C6AA H6AB 109.5 . . ?
C10A C6AA H6AC 109.5 . . ?
C10B C7AA H7AA 109.5 . . ?
C10B C7AA H7AB 109.5 . . ?
C10B C7AA H7AC 109.5 . . ?
H7AA C7AA H7AB 109.5 . . ?
H7AA C7AA H7AC 109.5 . . ?
H7AB C7AA H7AC 109.5 . . ?
C10B C1 H1A 109.5 . . ?
C10B C1 H1B 109.5 . . ?
C10B C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10A C4 H4A 109.5 . . ?
C10A C4 H4B 109.5 . . ?
C10A C4 H4C 109.5 . . ?
C14 C10A C17C 113.3(8) . . ?
C14 C10A C6AA 112.8(12) . . ?
C14 C10A C4 104.0(9) . . ?
C17C C10A C6AA 109.3(13) . . ?
C4 C10A C17C 106.7(9) . . ?
C4 C10A C6AA 110.4(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N1 N2 C5AA -176.6(4) . . . . ?
Ce1 N7 N8 C19 -164.6(4) . . . . ?
Ce1 N7 C17 C18 88.6(14) . . . . ?
Ce1 N7 C17 C16 -89.7(14) . . . . ?
Ce1 N8 C19 C20 81.0(16) . . . . ?
Ce1 N8 C19 C18 -95.8(14) . . . . ?
Ce1 N4 N3 C7 -175.5(4) . . . . ?
Ce1 N5 N6 C14 -177.7(4) . . . . ?
C1AA C9 C8 C7 -179.8(5) . . . . ?
N1 N2 C5AA C5 -179.6(5) . . . . ?
N1 N2 C5AA C3 0.0(6) . . . . ?
N1 C2 C3 C5AA -0.1(6) . . . . ?
N1 C2 C4AA C23 123.2(5) . . . . ?
N1 C2 C4AA C22 -118.0(5) . . . . ?
N1 C2 C4AA C21 2.9(7) . . . . ?
N2 N1 C2 C3 0.2(6) . . . . ?
N2 N1 C2 C4AA -178.8(4) . . . . ?
N2 C5AA C3 C2 0.1(6) . . . . ?
N7 N8 C19 C20 175.2(5) . . . . ?
N7 N8 C19 C18 -1.6(6) . . . . ?
N8 N7 C17 C18 0.2(6) . . . . ?
N8 N7 C17 C16 -178.0(4) . . . . ?
N4 N3 C7 C3AA 178.5(5) . . . . ?
N4 N3 C7 C8 0.6(6) . . . . ?
N4 C9 C8 C7 0.7(6) . . . . ?
C24 C5 C5AA N2 -7.8(8) . . . . ?
C24 C5 C5AA C3 172.6(6) . . . . ?
C0AA C16 C17 N7 155.2(5) . . . . ?
C0AA C16 C17 C18 -22.6(8) . . . . ?
C5 C5AA C3 C2 179.7(5) . . . . ?
C41 C20 C19 N8 -142.2(6) . . . . ?
C41 C20 C19 C18 33.9(9) . . . . ?
C39 C20 C19 N8 -23.3(8) . . . . ?
C39 C20 C19 C18 152.8(6) . . . . ?
C25 C5 C5AA N2 111.6(6) . . . . ?
C25 C5 C5AA C3 -68.0(7) . . . . ?
C2 N1 N2 Ce1 176.5(4) . . . . ?
C2 N1 N2 C5AA -0.1(5) . . . . ?
C2AA C16 C17 N7 -86.1(6) . . . . ?
C2AA C16 C17 C18 96.1(7) . . . . ?
C3 C2 C4AA C23 -55.5(8) . . . . ?
C3 C2 C4AA C22 63.2(7) . . . . ?
C3 C2 C4AA C21 -175.8(6) . . . . ?
C14 C13 C12 N5 -0.6(6) . . . . ?
C14 C13 C12 C11 177.1(5) . . . . ?
N3 N4 C9 C1AA -179.9(4) . . . . ?
N3 N4 C9 C8 -0.3(6) . . . . ?
C13 C14 N6 N5 -0.4(6) . . . . ?
C13 C14 C10B C17C -94.5(10) . . . . ?
C13 C14 C10B C7AA 21.3(15) . . . . ?
C13 C14 C10B C1 141.4(10) . . . . ?
C13 C14 C10A C17C -109.6(8) . . . . ?
C13 C14 C10A C6AA 15.4(15) . . . . ?
C13 C14 C10A C4 134.9(8) . . . . ?
C32 C1AA C9 N4 55.7(9) . . . . ?
C32 C1AA C9 C8 -123.9(8) . . . . ?
C69 C16 C17 N7 34.5(7) . . . . ?
C69 C16 C17 C18 -143.2(6) . . . . ?
C35 C11 C12 C13 -118.1(7) . . . . ?
C35 C11 C12 N5 59.4(7) . . . . ?
N6 C14 C13 C12 0.6(6) . . . . ?
N6 C14 C10B C17C 88.8(8) . . . . ?
N6 C14 C10B C7AA -155.4(11) . . . . ?
N6 C14 C10B C1 -35.3(12) . . . . ?
N6 C14 C10A C17C 66.2(11) . . . . ?
N6 C14 C10A C6AA -168.9(12) . . . . ?
N6 C14 C10A C4 -49.3(11) . . . . ?
N6 N5 C12 C13 0.4(6) . . . . ?
N6 N5 C12 C11 -177.6(5) . . . . ?
C9 N4 N3 Ce1 175.3(4) . . . . ?
C9 N4 N3 C7 -0.2(5) . . . . ?
C9 C8 C7 N3 -0.8(6) . . . . ?
C9 C8 C7 C3AA -178.3(6) . . . . ?
C33 C11 C12 C13 121.3(7) . . . . ?
C33 C11 C12 N5 -61.3(7) . . . . ?
C19 C18 C17 N7 -1.2(6) . . . . ?
C19 C18 C17 C16 176.8(5) . . . . ?
C29 C3AA C7 N3 -61.7(6) . . . . ?
C29 C3AA C7 C8 115.5(7) . . . . ?
C34 C11 C12 C13 1.4(8) . . . . ?
C34 C11 C12 N5 178.9(5) . . . . ?
C17 N7 N8 Ce1 165.5(4) . . . . ?
C17 N7 N8 C19 0.8(6) . . . . ?
C17 C18 C19 N8 1.7(7) . . . . ?
C17 C18 C19 C20 -174.8(6) . . . . ?
C27 C3AA C7 N3 58.2(7) . . . . ?
C27 C3AA C7 C8 -124.5(7) . . . . ?
C28 C3AA C7 N3 178.8(5) . . . . ?
C28 C3AA C7 C8 -3.9(9) . . . . ?
C26 C5 C5AA N2 -128.0(6) . . . . ?
C26 C5 C5AA C3 52.5(8) . . . . ?
C4AA C2 C3 C5AA 178.7(5) . . . . ?
C12 N5 N6 Ce1 177.7(4) . . . . ?
C12 N5 N6 C14 0.0(6) . . . . ?
C40 C20 C19 N8 95.8(7) . . . . ?
C40 C20 C19 C18 -88.1(8) . . . . ?
C31 C1AA C9 N4 -70.2(7) . . . . ?
C31 C1AA C9 C8 110.2(8) . . . . ?
C30 C1AA C9 N4 172.0(6) . . . . ?
C30 C1AA C9 C8 -7.6(9) . . . . ?
C10B C14 C13 C12 -176.2(8) . . . . ?
C10B C14 N6 N5 177.2(6) . . . . ?
C10B C14 C10A C17C 90(3) . . . . ?
C10B C14 C10A C6AA -145(4) . . . . ?
C10B C14 C10A C4 -25(3) . . . . ?
C10B C17C C10A C14 -102(3) . . . . ?
C10B C17C C10A C6AA 131(3) . . . . ?
C10B C17C C10A C4 12(3) . . . . ?
C10A C14 C13 C12 177.0(7) . . . . ?
C10A C14 N6 N5 -176.6(7) . . . . ?
C10A C14 C10B C17C -70(3) . . . . ?
C10A C14 C10B C7AA 46(3) . . . . ?
C10A C14 C10B C1 166(4) . . . . ?
C10A C17C C10B C14 59(3) . . . . ?
C10A C17C C10B C7AA -55(3) . . . . ?
C10A C17C C10B C1 -176(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1481515'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_publcif_datablock.id            {55c95537-95f3-4aa7-a2ed-5d4f1180b7e2}
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C138 H174 La8 N40 O12, 4(C7 H8)'
_chemical_formula_sum            'C166 H206 La8 N40 O12'
_chemical_formula_weight         4064.98
_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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Data was poor due to poor diffraction in the outer sphere
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.978(3)
_cell_length_b                   36.827(6)
_cell_length_c                   14.593(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.918(5)
_cell_angle_gamma                90
_cell_volume                     8525(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.027
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.2308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1625 before and 0.0970 after correction. The Ratio of minimum to maximum transmission is 0.3098. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2438
_diffrn_reflns_av_unetI/netI     0.2311
_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       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43140
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.497
_diffrn_reflns_theta_min         1.398
_diffrn_ambient_temperature      100.15
_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                5805
_reflns_number_total             11143
_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         1.019
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         11143
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      0.936
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          
'Crystals were temperature sensitive, decomposing rapidly within the crystal oil. The crystals also diffracted poorly, due to their pourous nature, even long exposure times did not enhance diffraction. ISOR command was used to constrain NPD atoms.'
_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(C33) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C71) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N15) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C29) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C73) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C56) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C108(H10A,H10B), C2AA(H2AA,H2AB), C91(H91A,H91B), C166(H16D,H16E)
3.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C3(H3), C66(H66), C76(H76), C9(H9), C8(H8), C45(H45), C19(H19),
 C37(H37), C75(H75), C33(H33), C24(H24), C71(H71), C10(H10), C79(H79), C29(H29),
  C14(H14), C48(H48), C7(H7), C67(H67), C43(H43), C69(H69), C68(H68), C53(H53),
 C58(H58), C40(H40), C63(H63), C78(H78), C77(H77)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C5(H5A,H5B,H5C),
 C60(H60A,H60B,H60C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C31(H31A,H31B,H31C), C65(H65A,H65B,H65C), C50(H50A,H50B,H50C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C38(H38A,H38B,H38C),
 C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C61(H61A,H61B,H61C), C56(H56A,H56B,
 H56C), C73(H73A,H73B,H73C), C46(H46A,H46B,H46C), C72(H72A,H72B,H72C)
;
_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
La2 La 0.32422(6) 0.43690(2) 0.34156(6) 0.0215(3) Uani 1 1 d . . . . .
La4 La 0.73264(6) 0.46421(2) 0.73430(6) 0.0208(3) Uani 1 1 d . . . . .
La3 La 0.71337(6) 0.35350(3) 0.73106(6) 0.0263(3) Uani 1 1 d . . . . .
La1 La 0.31202(6) 0.33197(3) 0.37436(6) 0.0247(3) Uani 1 1 d . . . . .
N16 N 0.8585(8) 0.4199(3) 0.7328(8) 0.029(3) Uani 1 1 d . U . . .
O4 O 0.6682(6) 0.4117(2) 0.6570(6) 0.019(2) Uani 1 1 d . . . . .
N20 N 0.6630(7) 0.4275(4) 0.8624(8) 0.024(3) Uani 1 1 d . . . . .
O3 O 0.3579(6) 0.3899(2) 0.4515(7) 0.023(3) Uani 1 1 d . . . . .
O1 O 0.2424(6) 0.3836(2) 0.2879(6) 0.022(3) Uani 1 1 d . . . . .
O5 O 0.6150(6) 0.5023(3) 0.6586(6) 0.030(3) Uani 1 1 d . . . . .
N15 N 0.8589(8) 0.3830(3) 0.7420(9) 0.034(4) Uani 1 1 d . U . . .
N12 N 0.7129(8) 0.3480(3) 0.5520(8) 0.024(3) Uani 1 1 d . U . . .
N2 N 0.1766(7) 0.3441(3) 0.1740(8) 0.021(3) Uani 1 1 d . . . . .
N18 N 0.7753(7) 0.5262(3) 0.5668(8) 0.027(3) Uani 1 1 d . . . . .
N9 N 0.1786(9) 0.3080(4) 0.4166(9) 0.040(4) Uani 1 1 d . . . . .
N17 N 0.7841(7) 0.4892(3) 0.5846(8) 0.022(3) Uani 1 1 d . U . . .
C36 C 0.5200(10) 0.4206(4) 0.6364(10) 0.025(4) Uani 1 1 d . . . . .
H36 H 0.5240 0.4349 0.6910 0.030 Uiso 1 1 calc R . . . .
N10 N 0.2067(9) 0.3281(3) 0.4920(10) 0.036(4) Uani 1 1 d . . . . .
C17 C 0.5890(10) 0.2767(5) 0.4181(12) 0.054(6) Uani 1 1 d . . . . .
H17A H 0.5902 0.3031 0.4112 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.6103 0.2652 0.3649 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.6245 0.2696 0.4748 0.081 Uiso 1 1 calc GR . . . .
N1 N 0.2283(8) 0.3168(3) 0.2141(8) 0.028(3) Uani 1 1 d . U . . .
O6 O 0.5628(6) 0.3290(3) 0.7220(7) 0.035(3) Uani 1 1 d . . . . .
N19 N 0.6660(8) 0.3899(3) 0.8637(9) 0.027(3) Uani 1 1 d . . . . .
N7 N 0.4358(9) 0.2886(3) 0.4106(9) 0.031(4) Uani 1 1 d . . . . .
N3 N 0.1637(8) 0.4866(3) 0.0798(8) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.1718(8) 0.5225(3) 0.1071(8) 0.021(3) Uani 1 1 d . . . . .
N5 N 0.4270(7) 0.3985(3) 0.2558(7) 0.025(3) Uani 1 1 d . . . . .
N11 N 0.6579(8) 0.3700(3) 0.4950(8) 0.023(3) Uani 1 1 d . . . . .
C3 C 0.1352(10) 0.2944(5) 0.1022(11) 0.035(5) Uani 1 1 d . . . . .
H3 H 0.1051 0.2773 0.0622 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1077(11) 0.2906(5) 0.4332(14) 0.043(5) Uani 1 1 d . . . . .
C1 C 0.2410(11) 0.2511(4) 0.1998(12) 0.052(5) Uani 1 1 d . . . . .
H1A H 0.1983 0.2361 0.2245 0.077 Uiso 1 1 calc GR . . . .
H1B H 0.2884 0.2551 0.2479 0.077 Uiso 1 1 calc GR . . . .
H1C H 0.2611 0.2387 0.1472 0.077 Uiso 1 1 calc GR . . . .
C42 C 0.8454(12) 0.3151(5) 0.5421(12) 0.061(6) Uani 1 1 d . . . . .
H42A H 0.8886 0.3309 0.5745 0.091 Uiso 1 1 calc GR . . . .
H42B H 0.8692 0.3020 0.4930 0.091 Uiso 1 1 calc GR . . . .
H42C H 0.8260 0.2978 0.5858 0.091 Uiso 1 1 calc GR . . . .
N8 N 0.3625(9) 0.2699(3) 0.4202(8) 0.033(4) Uani 1 1 d . . . . .
C5 C 0.0583(10) 0.3536(4) 0.0456(11) 0.046(5) Uani 1 1 d . . . . .
H5A H 0.0887 0.3723 0.0150 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.0196 0.3653 0.0838 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.0262 0.3383 -0.0010 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.4360(10) 0.3952(4) 0.5031(10) 0.020(4) Uani 1 1 d . . . . .
C6 C 0.1979(10) 0.3824(4) 0.1975(10) 0.022(4) Uani 1 1 d . . . . .
C60 C 0.8142(11) 0.5707(4) 0.4510(11) 0.047(5) Uani 1 1 d . . . . .
H60A H 0.7639 0.5744 0.4066 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.8647 0.5734 0.4197 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.8153 0.5887 0.5006 0.071 Uiso 1 1 calc GR . . . .
C66 C 0.7177(13) 0.5953(6) 0.1499(14) 0.067(7) Uani 1 1 d . . . . .
H66 H 0.7618 0.6125 0.1477 0.081 Uiso 1 1 calc R . . . .
C59 C 0.8123(11) 0.5341(5) 0.4903(12) 0.038(5) Uani 1 1 d . . . . .
C16 C 0.1289(10) 0.5821(4) 0.0390(10) 0.033(4) Uani 1 1 d . U . . .
H16A H 0.1833 0.5927 0.0291 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.1138 0.5898 0.0991 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.0855 0.5903 -0.0099 0.050 Uiso 1 1 calc GR . . . .
C76 C 1.1028(13) 0.6578(5) 0.7805(15) 0.061(6) Uani 1 1 d . . . . .
H76 H 1.1061 0.6821 0.8029 0.073 Uiso 1 1 calc R . . . .
N14 N 0.7819(9) 0.3031(3) 0.8258(10) 0.035(4) Uani 1 1 d . . . . .
C12 C 0.0945(10) 0.4476(4) -0.0476(10) 0.036(5) Uani 1 1 d . U . . .
H12A H 0.0609 0.4339 -0.0076 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.1459 0.4341 -0.0555 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.0615 0.4513 -0.1080 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.3156(11) 0.2078(4) 0.4502(11) 0.048(5) Uani 1 1 d . . . . .
H21A H 0.2624 0.2198 0.4586 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.3335 0.1925 0.5041 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.3076 0.1926 0.3947 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.1199(10) 0.4054(4) 0.2009(9) 0.023(4) Uani 1 1 d . . . . .
H9 H 0.0702 0.3946 0.2182 0.027 Uiso 1 1 calc R . . . .
C31 C 0.4545(10) 0.3060(4) 0.1819(10) 0.037(5) Uani 1 1 d . . . . .
H31A H 0.4502 0.2947 0.2420 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.5078 0.2988 0.1602 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.4073 0.2980 0.1374 0.055 Uiso 1 1 calc GR . . . .
C65 C 0.6435(10) 0.4790(4) 0.9690(11) 0.037(5) Uani 1 1 d . . . . .
H65A H 0.6368 0.4934 0.9121 0.055 Uiso 1 1 calc GR . . . .
H65B H 0.6948 0.4866 1.0078 0.055 Uiso 1 1 calc GR . . . .
H65C H 0.5946 0.4828 1.0025 0.055 Uiso 1 1 calc GR . . . .
N6 N 0.4180(7) 0.3606(3) 0.2652(8) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.5930(11) 0.4052(4) 0.6074(10) 0.024(4) Uani 1 1 d . . . . .
C50 C 0.8673(12) 0.2849(5) 0.9645(12) 0.056(6) Uani 1 1 d . . . . .
H50A H 0.8602 0.3107 0.9778 0.083 Uiso 1 1 calc GR . . . .
H50B H 0.9271 0.2797 0.9618 0.083 Uiso 1 1 calc GR . . . .
H50C H 0.8469 0.2702 1.0132 0.083 Uiso 1 1 calc GR . . . .
C57 C 0.8241(10) 0.4744(4) 0.5176(10) 0.027(4) Uani 1 1 d . U . . .
C34 C 0.5851(9) 0.3852(4) 0.5284(10) 0.021(4) Uani 1 1 d . . . . .
C8 C 0.2472(9) 0.4303(5) 0.0986(10) 0.028(4) Uani 1 1 d . . . . .
H8 H 0.2759 0.4376 0.0483 0.034 Uiso 1 1 calc R . . . .
C26 C 0.1684(11) 0.3439(4) 0.6447(12) 0.052(6) Uani 1 1 d . . . . .
H26A H 0.2239 0.3556 0.6510 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.1660 0.3266 0.6954 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.1246 0.3624 0.6470 0.078 Uiso 1 1 calc GR . . . .
C28 C 0.4614(9) 0.4058(4) 0.1780(9) 0.020(4) Uani 1 1 d . U . . .
C45 C 0.4795(10) 0.5146(4) 0.5815(10) 0.028(4) Uani 1 1 d . U . . .
H45 H 0.4636 0.5246 0.6369 0.034 Uiso 1 1 calc R . . . .
C19 C 0.4679(11) 0.2319(4) 0.4432(10) 0.035(5) Uani 1 1 d . . . . .
H19 H 0.4992 0.2103 0.4570 0.042 Uiso 1 1 calc R . . . .
C37 C 0.4412(10) 0.4149(4) 0.5842(11) 0.025(4) Uani 1 1 d . . . . .
H37 H 0.3915 0.4245 0.6047 0.029 Uiso 1 1 calc R . . . .
C75 C 1.0463(11) 0.6490(6) 0.7041(12) 0.051(6) Uani 1 1 d . . . . .
H75 H 1.0095 0.6668 0.6744 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4796(10) 0.4448(4) 0.1506(11) 0.039(5) Uani 1 1 d . . . . .
H27A H 0.4543 0.4617 0.1911 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.4556 0.4490 0.0864 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.5407 0.4486 0.1565 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.0613(11) 0.2644(5) 0.3649(13) 0.063(6) Uani 1 1 d . . . . .
H22A H 0.0748 0.2699 0.3026 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.0004 0.2669 0.3664 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.0785 0.2395 0.3813 0.094 Uiso 1 1 calc GR . . . .
C44 C 0.5591(9) 0.5010(4) 0.5802(9) 0.017(4) Uani 1 1 d . U . . .
C41 C 0.7706(10) 0.3383(4) 0.4997(11) 0.027(4) Uani 1 1 d . . . . .
C33 C 0.5068(9) 0.3801(4) 0.4735(10) 0.021(4) Uani 1 1 d . U . . .
H33 H 0.5032 0.3667 0.4176 0.025 Uiso 1 1 calc R . . . .
C24 C 0.0910(11) 0.3008(5) 0.5208(14) 0.047(6) Uani 1 1 d . . . . .
H24 H 0.0448 0.2931 0.5512 0.056 Uiso 1 1 calc R . . . .
C108 C 0.5328(11) 0.3005(5) 0.6565(13) 0.052(5) Uani 1 1 d . . . . .
H10A H 0.5387 0.3084 0.5927 0.062 Uiso 1 1 calc R . . . .
H10B H 0.5660 0.2780 0.6697 0.062 Uiso 1 1 calc R . . . .
C71 C 0.7338(14) 0.5627(6) 0.1927(13) 0.062(6) Uani 1 1 d . U . . .
H71 H 0.7894 0.5581 0.2212 0.075 Uiso 1 1 calc R . . . .
C13 C 0.1178(10) 0.4840(4) -0.0042(11) 0.030(4) Uani 1 1 d . U . . .
C11 C 0.1956(10) 0.4577(4) 0.1461(11) 0.028(4) Uani 1 1 d . . . . .
C38 C 0.6417(10) 0.3962(4) 0.3346(10) 0.034(5) Uani 1 1 d . . . . .
H38A H 0.6354 0.4208 0.3582 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.5860 0.3860 0.3141 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.6749 0.3971 0.2823 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.1197(9) 0.4398(4) 0.1807(9) 0.021(4) Uani 1 1 d . . . . .
H10 H 0.0712 0.4539 0.1877 0.025 Uiso 1 1 calc R . . . .
C25 C 0.1544(12) 0.3244(5) 0.5553(13) 0.039(5) Uani 1 1 d . . . . .
C2 C 0.2032(11) 0.2870(5) 0.1687(11) 0.035(4) Uani 1 1 d . U . . .
C2AA C 0.4906(11) 0.3429(4) 0.7617(12) 0.044(5) Uani 1 1 d . . . . .
H2AA H 0.4881 0.3697 0.7568 0.053 Uiso 1 1 calc R . . . .
H2AB H 0.4935 0.3360 0.8276 0.053 Uiso 1 1 calc R . . . .
C79 C 1.0957(13) 0.5862(5) 0.7191(12) 0.050(5) Uani 1 1 d . . . . .
H79 H 1.0921 0.5615 0.7000 0.059 Uiso 1 1 calc R . . . .
N13 N 0.7389(9) 0.2876(4) 0.7445(9) 0.042(4) Uani 1 1 d . . . . .
C29 C 0.4799(9) 0.3734(4) 0.1364(10) 0.024(4) Uani 1 1 d . U . . .
H29 H 0.5062 0.3703 0.0819 0.029 Uiso 1 1 calc R . . . .
C64 C 0.6499(10) 0.4397(4) 0.9455(10) 0.030(4) Uani 1 1 d . . . . .
C14 C 0.1001(10) 0.5185(4) -0.0350(11) 0.036(5) Uani 1 1 d . . . . .
H14 H 0.0706 0.5256 -0.0926 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1198(11) 0.3308(5) 0.1050(13) 0.040(5) Uani 1 1 d . . . . .
C48 C 0.8039(11) 0.2430(5) 0.8291(12) 0.041(5) Uani 1 1 d . . . . .
H48 H 0.8226 0.2195 0.8491 0.049 Uiso 1 1 calc R . . . .
C7 C 0.2519(10) 0.3960(4) 0.1278(10) 0.030(4) Uani 1 1 d . . . . .
H7 H 0.2903 0.3799 0.1040 0.036 Uiso 1 1 calc R . . . .
C67 C 0.6368(14) 0.6033(5) 0.1095(14) 0.058(6) Uani 1 1 d . . . . .
H67 H 0.6246 0.6254 0.0773 0.070 Uiso 1 1 calc R . . . .
C43 C 0.5779(9) 0.4862(4) 0.4976(9) 0.022(4) Uani 1 1 d . U . . .
H43 H 0.6324 0.4761 0.4952 0.027 Uiso 1 1 calc R . . . .
C62 C 0.6569(9) 0.3800(5) 0.9524(11) 0.029(4) Uani 1 1 d . . . . .
C15 C 0.1350(10) 0.5413(4) 0.0368(11) 0.027(4) Uani 1 1 d . . . . .
C18 C 0.5017(11) 0.2647(5) 0.4232(11) 0.033(5) Uani 1 1 d . . . . .
C51 C 0.9639(11) 0.3330(5) 0.7644(12) 0.056(6) Uani 1 1 d . . . . .
H51A H 0.9131 0.3178 0.7552 0.084 Uiso 1 1 calc GR . . . .
H51B H 0.9918 0.3296 0.8274 0.084 Uiso 1 1 calc GR . . . .
H51C H 1.0024 0.3259 0.7201 0.084 Uiso 1 1 calc GR . . . .
C91 C 0.4138(11) 0.3256(5) 0.7057(12) 0.047(5) Uani 1 1 d . . . . .
H91A H 0.3706 0.3190 0.7461 0.056 Uiso 1 1 calc R . . . .
H91B H 0.3884 0.3424 0.6571 0.056 Uiso 1 1 calc R . . . .
C30 C 0.4519(9) 0.3468(4) 0.1915(10) 0.021(4) Uani 1 1 d . . . . .
C49 C 0.8188(11) 0.2759(5) 0.8752(12) 0.037(5) Uani 1 1 d . . . . .
C39 C 0.6863(12) 0.3727(4) 0.4100(11) 0.034(5) Uani 1 1 d . . . . .
C20 C 0.3804(11) 0.2352(5) 0.4401(11) 0.031(4) Uani 1 1 d . U . . .
C55 C 0.9651(10) 0.4697(4) 0.7270(10) 0.040(5) Uani 1 1 d . . . . .
H55A H 0.9217 0.4821 0.6853 0.060 Uiso 1 1 calc GR . . . .
H55B H 1.0195 0.4716 0.7027 0.060 Uiso 1 1 calc GR . . . .
H55C H 0.9693 0.4809 0.7883 0.060 Uiso 1 1 calc GR . . . .
C69 C 0.5922(14) 0.5446(6) 0.1597(14) 0.064(7) Uani 1 1 d . . . . .
H69 H 0.5479 0.5276 0.1629 0.076 Uiso 1 1 calc R . . . .
C68 C 0.5749(12) 0.5781(6) 0.1178(13) 0.053(6) Uani 1 1 d . . . . .
H68 H 0.5183 0.5837 0.0941 0.064 Uiso 1 1 calc R . . . .
C74 C 1.0448(12) 0.6134(7) 0.6720(12) 0.053(6) Uani 1 1 d . . . . .
C61 C 0.6563(11) 0.3406(4) 0.9763(11) 0.043(5) Uani 1 1 d . . . . .
H61A H 0.6258 0.3270 0.9250 0.064 Uiso 1 1 calc GR . . . .
H61B H 0.6283 0.3372 1.0319 0.064 Uiso 1 1 calc GR . . . .
H61C H 0.7144 0.3316 0.9878 0.064 Uiso 1 1 calc GR . . . .
C54 C 0.9417(10) 0.4299(5) 0.7345(10) 0.031(4) Uani 1 1 d . . . . .
C47 C 0.7561(11) 0.2524(5) 0.7481(11) 0.033(5) Uani 1 1 d . . . . .
C56 C 0.8397(10) 0.4348(4) 0.5123(11) 0.041(5) Uani 1 1 d . U . . .
H56A H 0.7967 0.4217 0.5415 0.061 Uiso 1 1 calc GR . . . .
H56B H 0.8956 0.4292 0.5443 0.061 Uiso 1 1 calc GR . . . .
H56C H 0.8370 0.4275 0.4474 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.9397(11) 0.3723(5) 0.7500(11) 0.035(5) Uani 1 1 d . . . . .
C53 C 0.9905(12) 0.4011(5) 0.7452(11) 0.040(5) Uani 1 1 d . . . . .
H53 H 1.0503 0.4008 0.7489 0.048 Uiso 1 1 calc R . . . .
C58 C 0.8428(11) 0.5017(4) 0.4562(11) 0.040(5) Uani 1 1 d . . . . .
H58 H 0.8703 0.4989 0.4025 0.047 Uiso 1 1 calc R . . . .
C40 C 0.7582(10) 0.3525(4) 0.4133(11) 0.035(5) Uani 1 1 d . . . . .
H40 H 0.7924 0.3491 0.3651 0.042 Uiso 1 1 calc R . . . .
C166 C 0.4466(12) 0.2942(6) 0.6663(14) 0.067(7) Uani 1 1 d . . . . .
H16D H 0.4146 0.2891 0.6053 0.081 Uiso 1 1 calc R . . . .
H16E H 0.4414 0.2729 0.7067 0.081 Uiso 1 1 calc R . . . .
C63 C 0.6455(9) 0.4096(4) 1.0041(10) 0.023(4) Uani 1 1 d . . . . .
H63 H 0.6364 0.4100 1.0672 0.028 Uiso 1 1 calc R . . . .
C73 C 0.9834(16) 0.6028(6) 0.5907(16) 0.115(9) Uani 1 1 d . U . . .
H73A H 0.9275 0.6123 0.5986 0.172 Uiso 1 1 calc GR . . . .
H73B H 0.9808 0.5762 0.5860 0.172 Uiso 1 1 calc GR . . . .
H73C H 1.0018 0.6128 0.5342 0.172 Uiso 1 1 calc GR . . . .
C78 C 1.1512(13) 0.5972(6) 0.7946(13) 0.053(6) Uani 1 1 d . . . . .
H78 H 1.1881 0.5798 0.8261 0.064 Uiso 1 1 calc R . . . .
C77 C 1.1541(14) 0.6315(6) 0.8239(15) 0.070(7) Uani 1 1 d . . . . .
H77 H 1.1926 0.6379 0.8761 0.084 Uiso 1 1 calc R . . . .
C46 C 0.7155(12) 0.2265(4) 0.6728(12) 0.055(6) Uani 1 1 d . . . . .
H46A H 0.7350 0.2327 0.6136 0.082 Uiso 1 1 calc GR . . . .
H46B H 0.6540 0.2288 0.6676 0.082 Uiso 1 1 calc GR . . . .
H46C H 0.7318 0.2014 0.6891 0.082 Uiso 1 1 calc GR . . . .
O2 O 0.2446(6) 0.4738(3) 0.2181(6) 0.025(3) Uani 1 1 d . . . . .
C70 C 0.6731(15) 0.5359(7) 0.1967(14) 0.070(7) Uani 1 1 d . . . . .
C72 C 0.6984(14) 0.5018(6) 0.2450(16) 0.099(8) Uani 1 1 d . . . . .
H72A H 0.7026 0.5057 0.3118 0.149 Uiso 1 1 calc GR . . . .
H72B H 0.7532 0.4940 0.2283 0.149 Uiso 1 1 calc GR . . . .
H72C H 0.6562 0.4830 0.2269 0.149 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
La2 La4 3.8821(14) 3_666 ?
La2 La1 3.9016(14) . ?
La2 O3 2.379(10) . ?
La2 O1 2.434(9) . ?
La2 O5 2.441(10) 3_666 ?
La2 N18 2.584(12) 3_666 ?
La2 N5 2.600(11) . ?
La2 C44 3.083(14) 3_666 ?
La2 O2 2.481(10) . ?
La4 La2 3.8822(14) 3_666 ?
La4 La3 4.0885(15) . ?
La4 N16 2.594(12) . ?
La4 O4 2.407(9) . ?
La4 N20 2.657(11) . ?
La4 O5 2.495(10) . ?
La4 N17 2.594(11) . ?
La4 N4 2.661(13) 3_666 ?
La4 O2 2.402(10) 3_666 ?
La3 O4 2.469(9) . ?
La3 N15 2.555(13) . ?
La3 N12 2.621(11) . ?
La3 O6 2.559(10) . ?
La3 N19 2.543(12) . ?
La3 N14 2.489(14) . ?
La3 C35 3.120(16) . ?
La3 N13 2.465(15) . ?
La1 O3 2.480(9) . ?
La1 O1 2.472(9) . ?
La1 N9 2.453(13) . ?
La1 N10 2.549(13) . ?
La1 N1 2.611(13) . ?
La1 N7 2.548(14) . ?
La1 N8 2.489(12) . ?
La1 N6 2.678(12) . ?
N16 N15 1.363(15) . ?
N16 C54 1.377(18) . ?
O4 C35 1.347(17) . ?
N20 N19 1.387(15) . ?
N20 C64 1.334(16) . ?
O3 C32 1.392(17) . ?
O1 C6 1.422(16) . ?
O5 La2 2.441(10) 3_666 ?
O5 C44 1.365(16) . ?
N15 C52 1.340(19) . ?
N12 N11 1.396(16) . ?
N12 C41 1.314(16) . ?
N2 N1 1.385(16) . ?
N2 C6 1.479(18) . ?
N2 C4 1.36(2) . ?
N18 La2 2.584(12) 3_666 ?
N18 N17 1.389(15) . ?
N18 C59 1.356(17) . ?
N9 N10 1.357(17) . ?
N9 C23 1.349(19) . ?
N17 C57 1.347(16) . ?
C36 H36 0.9500 . ?
C36 C35 1.41(2) . ?
C36 C37 1.41(2) . ?
N10 C25 1.324(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.47(2) . ?
N1 C2 1.321(19) . ?
O6 C108 1.460(18) . ?
O6 C2AA 1.445(16) . ?
N19 C62 1.369(18) . ?
N7 N8 1.380(16) . ?
N7 C18 1.366(19) . ?
N3 N4 1.382(14) . ?
N3 C13 1.355(19) . ?
N3 C11 1.485(18) . ?
N4 La4 2.661(12) 3_666 ?
N4 C15 1.315(18) . ?
N5 N6 1.409(15) . ?
N5 C28 1.348(15) . ?
N11 C34 1.427(17) . ?
N11 C39 1.375(17) . ?
C3 H3 0.9500 . ?
C3 C2 1.39(2) . ?
C3 C4 1.36(2) . ?
C23 C22 1.52(2) . ?
C23 C24 1.39(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.50(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C41 1.54(2) . ?
N8 C20 1.334(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.49(2) . ?
C32 C37 1.383(19) . ?
C32 C33 1.375(18) . ?
C6 C9 1.51(2) . ?
C6 C7 1.497(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.47(2) . ?
C66 H66 0.9500 . ?
C66 C71 1.36(2) . ?
C66 C67 1.39(3) . ?
C59 C58 1.40(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.508(19) . ?
C76 H76 0.9500 . ?
C76 C75 1.39(3) . ?
C76 C77 1.37(3) . ?
N14 N13 1.417(18) . ?
N14 C49 1.330(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.507(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.47(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.298(17) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C30 1.508(19) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 C64 1.491(19) . ?
N6 C30 1.360(16) . ?
C35 C34 1.361(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.47(2) . ?
C57 C56 1.482(19) . ?
C57 C58 1.403(19) . ?
C34 C33 1.42(2) . ?
C8 H8 0.9500 . ?
C8 C11 1.522(19) . ?
C8 C7 1.333(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.48(2) . ?
C28 C27 1.527(18) . ?
C28 C29 1.387(18) . ?
C45 H45 0.9500 . ?
C45 C44 1.370(19) . ?
C45 C43 1.38(2) 3_666 ?
C19 H19 0.9500 . ?
C19 C18 1.37(2) . ?
C19 C20 1.40(2) . ?
C37 H37 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.39(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C44 La2 3.083(14) 3_666 ?
C44 C43 1.388(17) . ?
C41 C40 1.36(2) . ?
C33 H33 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.38(2) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C108 C166 1.42(2) . ?
C71 H71 0.9500 . ?
C71 C70 1.39(3) . ?
C13 C14 1.37(2) . ?
C11 C10 1.521(19) . ?
C11 O2 1.367(17) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.51(2) . ?
C10 H10 0.9500 . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C91 1.53(2) . ?
C79 H79 0.9500 . ?
C79 C74 1.41(3) . ?
C79 C78 1.39(2) . ?
N13 C47 1.325(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(18) . ?
C64 C63 1.410(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.39(2) . ?
C48 C47 1.37(2) . ?
C7 H7 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.37(2) . ?
C43 C45 1.38(2) 3_666 ?
C43 H43 0.9500 . ?
C62 C61 1.49(2) . ?
C62 C63 1.350(19) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.51(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C166 1.42(2) . ?
C39 C40 1.36(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C54 1.52(2) . ?
C69 H69 0.9500 . ?
C69 C68 1.39(2) . ?
C69 C70 1.38(3) . ?
C68 H68 0.9500 . ?
C74 C73 1.50(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 C53 1.31(2) . ?
C47 C46 1.54(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C52 C53 1.34(2) . ?
C53 H53 0.9500 . ?
C58 H58 0.9500 . ?
C40 H40 0.9500 . ?
C166 H16D 0.9900 . ?
C166 H16E 0.9900 . ?
C63 H63 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.33(2) . ?
C77 H77 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O2 La4 2.402(10) 3_666 ?
C70 C72 1.47(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
La4 La2 La1 161.93(3) 3_666 . ?
O3 La2 La4 154.4(2) . 3_666 ?
O3 La2 La1 37.5(2) . . ?
O3 La2 O1 72.5(3) . . ?
O3 La2 O5 127.7(3) . 3_666 ?
O3 La2 N18 97.9(3) . 3_666 ?
O3 La2 N5 79.8(3) . . ?
O3 La2 C44 102.3(3) . 3_666 ?
O3 La2 O2 160.6(3) . . ?
O1 La2 La4 124.5(2) . 3_666 ?
O1 La2 La1 37.7(2) . . ?
O1 La2 O5 159.6(3) . 3_666 ?
O1 La2 N18 104.5(3) . 3_666 ?
O1 La2 N5 75.7(3) . . ?
O1 La2 C44 174.2(3) . 3_666 ?
O1 La2 O2 89.9(3) . . ?
O5 La2 La4 38.6(2) 3_666 3_666 ?
O5 La2 La1 159.1(2) 3_666 . ?
O5 La2 N18 77.7(3) 3_666 3_666 ?
O5 La2 N5 103.0(3) 3_666 . ?
O5 La2 C44 25.4(3) 3_666 3_666 ?
O5 La2 O2 70.5(3) 3_666 . ?
N18 La2 La4 61.1(3) 3_666 3_666 ?
N18 La2 La1 114.5(3) 3_666 . ?
N18 La2 N5 177.6(4) 3_666 . ?
N18 La2 C44 78.5(4) 3_666 3_666 ?
N5 La2 La4 120.9(3) . 3_666 ?
N5 La2 La1 64.1(3) . . ?
N5 La2 C44 101.2(4) . 3_666 ?
C44 La2 La4 61.3(3) 3_666 3_666 ?
C44 La2 La1 136.6(3) 3_666 . ?
O2 La2 La4 36.6(2) . 3_666 ?
O2 La2 La1 127.0(2) . . ?
O2 La2 N18 78.1(3) . 3_666 ?
O2 La2 N5 104.3(3) . . ?
O2 La2 C44 95.6(4) . 3_666 ?
La2 La4 La3 156.56(3) 3_666 . ?
N16 La4 La2 138.0(3) . 3_666 ?
N16 La4 La3 55.2(3) . . ?
N16 La4 N20 94.4(4) . . ?
N16 La4 N17 83.8(4) . . ?
N16 La4 N4 76.0(4) . 3_666 ?
O4 La4 La2 123.2(2) . 3_666 ?
O4 La4 La3 33.5(2) . . ?
O4 La4 N16 77.2(4) . . ?
O4 La4 N20 74.3(3) . . ?
O4 La4 O5 89.3(3) . . ?
O4 La4 N17 93.0(3) . . ?
O4 La4 N4 136.4(3) . 3_666 ?
N20 La4 La2 125.0(3) . 3_666 ?
N20 La4 La3 57.6(3) . . ?
N20 La4 N4 74.1(4) . 3_666 ?
O5 La4 La2 37.7(2) . 3_666 ?
O5 La4 La3 120.3(2) . . ?
O5 La4 N16 153.4(3) . . ?
O5 La4 N20 103.9(3) . . ?
O5 La4 N17 74.1(3) . . ?
O5 La4 N4 127.2(3) . 3_666 ?
N17 La4 La2 60.9(3) . 3_666 ?
N17 La4 La3 112.1(3) . . ?
N17 La4 N20 167.2(4) . . ?
N17 La4 N4 117.4(4) . 3_666 ?
N4 La4 La2 99.5(3) 3_666 3_666 ?
N4 La4 La3 103.2(3) 3_666 . ?
O2 La4 La2 38.1(2) 3_666 3_666 ?
O2 La4 La3 163.7(2) 3_666 . ?
O2 La4 N16 120.7(4) 3_666 . ?
O2 La4 O4 160.2(3) 3_666 . ?
O2 La4 N20 110.0(4) 3_666 . ?
O2 La4 O5 70.9(3) 3_666 . ?
O2 La4 N17 81.6(3) 3_666 . ?
O2 La4 N4 61.5(3) 3_666 3_666 ?
O4 La3 La4 32.5(2) . . ?
O4 La3 N15 82.7(4) . . ?
O4 La3 N12 70.4(3) . . ?
O4 La3 O6 93.5(3) . . ?
O4 La3 N19 77.2(4) . . ?
O4 La3 N14 167.7(4) . . ?
O4 La3 C35 24.5(3) . . ?
N15 La3 La4 60.5(3) . . ?
N15 La3 N12 89.4(4) . . ?
N15 La3 O6 175.4(4) . . ?
N15 La3 C35 105.6(4) . . ?
N12 La3 La4 94.6(3) . . ?
N12 La3 C35 62.8(4) . . ?
O6 La3 La4 115.0(2) . . ?
O6 La3 N12 91.8(3) . . ?
O6 La3 C35 71.1(4) . . ?
N19 La3 La4 59.7(3) . . ?
N19 La3 N15 94.6(4) . . ?
N19 La3 N12 146.6(4) . . ?
N19 La3 O6 82.0(4) . . ?
N19 La3 C35 84.3(4) . . ?
N14 La3 La4 135.3(3) . . ?
N14 La3 N15 86.9(4) . . ?
N14 La3 N12 116.4(4) . . ?
N14 La3 O6 96.5(4) . . ?
N14 La3 N19 97.0(4) . . ?
N14 La3 C35 167.2(4) . . ?
C35 La3 La4 55.9(3) . . ?
N13 La3 La4 165.8(3) . . ?
N13 La3 O4 157.9(4) . . ?
N13 La3 N15 105.9(4) . . ?
N13 La3 N12 89.0(4) . . ?
N13 La3 O6 78.6(4) . . ?
N13 La3 N19 121.3(4) . . ?
N13 La3 N14 33.2(4) . . ?
N13 La3 C35 136.9(4) . . ?
O3 La1 La2 35.7(2) . . ?
O3 La1 N10 85.7(4) . . ?
O3 La1 N1 133.0(4) . . ?
O3 La1 N7 105.4(4) . . ?
O3 La1 N8 126.8(4) . . ?
O3 La1 N6 76.0(3) . . ?
O1 La1 La2 37.0(2) . . ?
O1 La1 O3 70.1(3) . . ?
O1 La1 N10 95.3(4) . . ?
O1 La1 N1 63.7(4) . . ?
O1 La1 N7 151.5(3) . . ?
O1 La1 N8 162.8(4) . . ?
O1 La1 N6 70.8(3) . . ?
N9 La1 La2 116.4(3) . . ?
N9 La1 O3 114.4(4) . . ?
N9 La1 O1 93.0(4) . . ?
N9 La1 N10 31.4(4) . . ?
N9 La1 N1 77.3(4) . . ?
N9 La1 N7 113.5(4) . . ?
N9 La1 N8 82.3(4) . . ?
N9 La1 N6 157.2(4) . . ?
N10 La1 La2 100.6(3) . . ?
N10 La1 N1 106.4(4) . . ?
N10 La1 N6 159.9(4) . . ?
N1 La1 La2 97.4(3) . . ?
N1 La1 N6 81.0(4) . . ?
N7 La1 La2 126.7(3) . . ?
N7 La1 N10 112.6(4) . . ?
N7 La1 N1 110.7(4) . . ?
N7 La1 N6 80.8(4) . . ?
N8 La1 La2 157.4(3) . . ?
N8 La1 N10 89.3(4) . . ?
N8 La1 N1 99.2(4) . . ?
N8 La1 N7 31.8(4) . . ?
N8 La1 N6 108.3(4) . . ?
N6 La1 La2 59.5(2) . . ?
N15 N16 La4 128.3(9) . . ?
N15 N16 C54 105.8(13) . . ?
C54 N16 La4 125.4(11) . . ?
La4 O4 La3 114.0(4) . . ?
C35 O4 La4 134.3(9) . . ?
C35 O4 La3 105.9(8) . . ?
N19 N20 La4 120.1(8) . . ?
C64 N20 La4 126.4(10) . . ?
C64 N20 N19 109.5(12) . . ?
La2 O3 La1 106.8(4) . . ?
C32 O3 La2 112.2(8) . . ?
C32 O3 La1 124.2(8) . . ?
La2 O1 La1 105.4(4) . . ?
C6 O1 La2 120.9(8) . . ?
C6 O1 La1 126.3(8) . . ?
La2 O5 La4 103.7(4) 3_666 . ?
C44 O5 La2 104.6(8) . 3_666 ?
C44 O5 La4 137.1(9) . . ?
N16 N15 La3 115.1(9) . . ?
C52 N15 La3 137.7(11) . . ?
C52 N15 N16 107.1(13) . . ?
N11 N12 La3 118.3(8) . . ?
C41 N12 La3 133.0(11) . . ?
C41 N12 N11 104.3(11) . . ?
N1 N2 C6 118.9(12) . . ?
C4 N2 N1 111.1(13) . . ?
C4 N2 C6 128.9(14) . . ?
N17 N18 La2 118.2(8) . 3_666 ?
C59 N18 La2 132.0(11) . 3_666 ?
C59 N18 N17 108.7(12) . . ?
N10 N9 La1 78.2(9) . . ?
C23 N9 La1 171.8(13) . . ?
C23 N9 N10 108.4(14) . . ?
N18 N17 La4 118.1(8) . . ?
C57 N17 La4 134.0(10) . . ?
C57 N17 N18 107.8(11) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.7(14) . . ?
N9 N10 La1 70.4(8) . . ?
C25 N10 La1 176.6(12) . . ?
C25 N10 N9 109.6(15) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N2 N1 La1 116.0(9) . . ?
C2 N1 La1 135.9(11) . . ?
C2 N1 N2 105.3(14) . . ?
C108 O6 La3 121.3(9) . . ?
C2AA O6 La3 130.1(9) . . ?
C2AA O6 C108 107.6(12) . . ?
N20 N19 La3 121.9(9) . . ?
C62 N19 La3 130.9(11) . . ?
C62 N19 N20 105.8(12) . . ?
N8 N7 La1 71.7(8) . . ?
C18 N7 La1 175.8(11) . . ?
C18 N7 N8 108.4(13) . . ?
N4 N3 C11 119.0(12) . . ?
C13 N3 N4 110.5(12) . . ?
C13 N3 C11 130.1(13) . . ?
N3 N4 La4 116.8(8) . 3_666 ?
C15 N4 La4 137.6(11) . 3_666 ?
C15 N4 N3 105.1(12) . . ?
N6 N5 La2 114.5(7) . . ?
C28 N5 La2 129.9(10) . . ?
C28 N5 N6 109.7(11) . . ?
N12 N11 C34 120.3(11) . . ?
C39 N11 N12 109.0(12) . . ?
C39 N11 C34 130.7(13) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C4 C3 C2 107.6(16) . . ?
N9 C23 C22 122.7(18) . . ?
N9 C23 C24 107.2(17) . . ?
C24 C23 C22 130.1(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
N7 N8 La1 76.5(8) . . ?
C20 N8 La1 173.0(12) . . ?
C20 N8 N7 109.7(13) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C37 C32 O3 119.6(13) . . ?
C33 C32 O3 119.4(13) . . ?
C33 C32 C37 121.0(15) . . ?
O1 C6 N2 108.8(11) . . ?
O1 C6 C9 105.8(11) . . ?
O1 C6 C7 110.8(12) . . ?
N2 C6 C9 112.0(12) . . ?
N2 C6 C7 107.3(12) . . ?
C7 C6 C9 112.2(13) . . ?
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 . . ?
C71 C66 H66 120.2 . . ?
C71 C66 C67 120(2) . . ?
C67 C66 H66 120.2 . . ?
N18 C59 C60 123.4(15) . . ?
N18 C59 C58 108.4(14) . . ?
C58 C59 C60 128.1(16) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120(2) . . ?
N13 N14 La3 72.4(9) . . ?
C49 N14 La3 179.1(12) . . ?
C49 N14 N13 106.8(14) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C6 C9 H9 119.4 . . ?
C10 C9 C6 121.3(14) . . ?
C10 C9 H9 119.4 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
N5 N6 La1 121.7(8) . . ?
C30 N6 La1 131.5(10) . . ?
C30 N6 N5 103.8(11) . . ?
O4 C35 La3 49.5(7) . . ?
O4 C35 C36 118.9(13) . . ?
O4 C35 C34 122.5(14) . . ?
C36 C35 La3 123.2(9) . . ?
C34 C35 La3 98.5(10) . . ?
C34 C35 C36 118.5(15) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
N17 C57 C56 122.2(13) . . ?
N17 C57 C58 109.3(13) . . ?
C58 C57 C56 128.4(14) . . ?
C35 C34 N11 120.3(14) . . ?
C35 C34 C33 122.5(14) . . ?
C33 C34 N11 117.1(13) . . ?
C11 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C11 119.7(14) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
N5 C28 C27 121.3(13) . . ?
N5 C28 C29 109.1(13) . . ?
C29 C28 C27 129.5(13) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C43 120.2(14) . 3_666 ?
C43 C45 H45 119.9 3_666 . ?
C18 C19 H19 125.2 . . ?
C18 C19 C20 109.6(15) . . ?
C20 C19 H19 125.2 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 C36 120.0(14) . . ?
C32 C37 H37 120.0 . . ?
C76 C75 H75 120.8 . . ?
C76 C75 C74 118.3(19) . . ?
C74 C75 H75 120.8 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C44 La2 50.0(6) . 3_666 ?
O5 C44 C45 119.3(13) . . ?
O5 C44 C43 123.7(13) . . ?
C45 C44 La2 104.1(10) . 3_666 ?
C45 C44 C43 117.0(14) . . ?
C43 C44 La2 115.4(9) . 3_666 ?
N12 C41 C42 118.8(14) . . ?
N12 C41 C40 113.7(15) . . ?
C40 C41 C42 127.4(14) . . ?
C32 C33 C34 118.2(14) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C23 C24 H24 126.5 . . ?
C25 C24 C23 106.9(15) . . ?
C25 C24 H24 126.5 . . ?
O6 C108 H10A 110.3 . . ?
O6 C108 H10B 110.3 . . ?
H10A C108 H10B 108.5 . . ?
C166 C108 O6 107.3(14) . . ?
C166 C108 H10A 110.3 . . ?
C166 C108 H10B 110.3 . . ?
C66 C71 H71 118.3 . . ?
C66 C71 C70 123(2) . . ?
C70 C71 H71 118.3 . . ?
N3 C13 C12 121.6(14) . . ?
N3 C13 C14 107.3(14) . . ?
C14 C13 C12 131.1(16) . . ?
N3 C11 C8 109.9(12) . . ?
N3 C11 C10 107.7(13) . . ?
C10 C11 C8 111.1(12) . . ?
O2 C11 N3 108.2(12) . . ?
O2 C11 C8 110.2(13) . . ?
O2 C11 C10 109.8(12) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C9 C10 C11 121.3(14) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
N10 C25 C26 121.5(18) . . ?
N10 C25 C24 107.9(17) . . ?
C24 C25 C26 130.6(17) . . ?
N1 C2 C3 110.4(15) . . ?
N1 C2 C1 119.7(16) . . ?
C3 C2 C1 129.5(16) . . ?
O6 C2AA H2AA 110.7 . . ?
O6 C2AA H2AB 110.7 . . ?
O6 C2AA C91 105.4(13) . . ?
H2AA C2AA H2AB 108.8 . . ?
C91 C2AA H2AA 110.7 . . ?
C91 C2AA H2AB 110.7 . . ?
C74 C79 H79 121.5 . . ?
C78 C79 H79 121.5 . . ?
C78 C79 C74 117(2) . . ?
N14 N13 La3 74.3(9) . . ?
C47 N13 La3 176.5(11) . . ?
C47 N13 N14 106.4(14) . . ?
C28 C29 H29 127.6 . . ?
C30 C29 C28 104.8(13) . . ?
C30 C29 H29 127.6 . . ?
N20 C64 C65 124.0(14) . . ?
N20 C64 C63 108.1(13) . . ?
C63 C64 C65 127.9(14) . . ?
C13 C14 H14 127.4 . . ?
C13 C14 C15 105.2(16) . . ?
C15 C14 H14 127.4 . . ?
N2 C4 C3 105.6(15) . . ?
N2 C4 C5 124.1(16) . . ?
C3 C4 C5 130.2(17) . . ?
C49 C48 H48 128.0 . . ?
C47 C48 H48 128.0 . . ?
C47 C48 C49 104.1(16) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(14) . . ?
C8 C7 H7 119.3 . . ?
C66 C67 H67 121.1 . . ?
C68 C67 C66 118(2) . . ?
C68 C67 H67 121.1 . . ?
C45 C43 C44 122.8(14) 3_666 . ?
C45 C43 H43 118.6 3_666 . ?
C44 C43 H43 118.6 . . ?
N19 C62 C61 119.0(15) . . ?
C63 C62 N19 110.5(14) . . ?
C63 C62 C61 130.5(15) . . ?
N4 C15 C16 122.1(15) . . ?
N4 C15 C14 111.7(15) . . ?
C14 C15 C16 126.2(16) . . ?
N7 C18 C17 121.4(16) . . ?
N7 C18 C19 106.2(15) . . ?
C19 C18 C17 132.4(17) . . ?
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 . . ?
C2AA C91 H91A 110.9 . . ?
C2AA C91 H91B 110.9 . . ?
H91A C91 H91B 109.0 . . ?
C166 C91 C2AA 104.1(15) . . ?
C166 C91 H91A 110.9 . . ?
C166 C91 H91B 110.9 . . ?
N6 C30 C31 117.7(12) . . ?
N6 C30 C29 112.6(13) . . ?
C29 C30 C31 129.8(13) . . ?
N14 C49 C50 117.5(17) . . ?
N14 C49 C48 110.7(17) . . ?
C48 C49 C50 131.8(17) . . ?
N11 C39 C38 121.4(14) . . ?
C40 C39 N11 107.3(15) . . ?
C40 C39 C38 131.3(15) . . ?
N8 C20 C21 123.1(16) . . ?
N8 C20 C19 106.0(14) . . ?
C19 C20 C21 130.8(17) . . ?
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 . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C70 C69 C68 120(2) . . ?
C67 C68 C69 122(2) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C75 C74 C79 121.2(18) . . ?
C75 C74 C73 120(2) . . ?
C79 C74 C73 119(2) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N16 C54 C55 120.2(15) . . ?
C53 C54 N16 110.0(16) . . ?
C53 C54 C55 129.7(16) . . ?
N13 C47 C48 111.8(16) . . ?
N13 C47 C46 120.7(16) . . ?
C48 C47 C46 127.1(17) . . ?
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 . . ?
N15 C52 C51 121.5(15) . . ?
N15 C52 C53 110.2(16) . . ?
C53 C52 C51 128.3(16) . . ?
C54 C53 C52 106.8(18) . . ?
C54 C53 H53 126.6 . . ?
C52 C53 H53 126.6 . . ?
C59 C58 C57 105.8(14) . . ?
C59 C58 H58 127.1 . . ?
C57 C58 H58 127.1 . . ?
C41 C40 C39 105.7(14) . . ?
C41 C40 H40 127.2 . . ?
C39 C40 H40 127.2 . . ?
C108 C166 H16D 110.0 . . ?
C108 C166 H16E 110.0 . . ?
C91 C166 C108 108.5(16) . . ?
C91 C166 H16D 110.0 . . ?
C91 C166 H16E 110.0 . . ?
H16D C166 H16E 108.4 . . ?
C64 C63 H63 126.9 . . ?
C62 C63 C64 106.1(13) . . ?
C62 C63 H63 126.9 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C78 H78 119.1 . . ?
C77 C78 C79 122(2) . . ?
C77 C78 H78 119.1 . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 122(2) . . ?
C78 C77 H77 119.2 . . ?
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 . . ?
La4 O2 La2 105.3(4) 3_666 . ?
C11 O2 La2 121.2(9) . . ?
C11 O2 La4 133.3(9) . 3_666 ?
C71 C70 C72 118(2) . . ?
C69 C70 C71 116(2) . . ?
C69 C70 C72 125(2) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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
La2 O3 C32 C37 89.6(13) . . . . ?
La2 O3 C32 C33 -91.7(13) . . . . ?
La2 O1 C6 N2 162.9(7) . . . . ?
La2 O1 C6 C9 -76.7(12) . . . . ?
La2 O1 C6 C7 45.2(15) . . . . ?
La2 O5 C44 C45 -83.9(13) 3_666 . . . ?
La2 O5 C44 C43 96.5(13) 3_666 . . . ?
La2 N18 N17 La4 -15.6(12) 3_666 . . . ?
La2 N18 N17 C57 167.8(9) 3_666 . . . ?
La2 N18 C59 C60 12(2) 3_666 . . . ?
La2 N18 C59 C58 -165.5(11) 3_666 . . . ?
La2 N5 N6 La1 -4.8(12) . . . . ?
La2 N5 N6 C30 158.1(9) . . . . ?
La2 N5 C28 C27 30(2) . . . . ?
La2 N5 C28 C29 -153.7(10) . . . . ?
La2 C44 C43 C45 -121.9(13) 3_666 . . 3_666 ?
La4 N16 N15 La3 11.7(14) . . . . ?
La4 N16 N15 C52 -171.5(10) . . . . ?
La4 N16 C54 C55 -6.6(19) . . . . ?
La4 N16 C54 C53 171.8(10) . . . . ?
La4 O4 C35 La3 -150.4(12) . . . . ?
La4 O4 C35 C36 -39.8(18) . . . . ?
La4 O4 C35 C34 137.8(12) . . . . ?
La4 N20 N19 La3 -11.0(13) . . . . ?
La4 N20 N19 C62 156.9(9) . . . . ?
La4 N20 C64 C65 23(2) . . . . ?
La4 N20 C64 C63 -156.1(10) . . . . ?
La4 O5 C44 La2 -129.9(12) . . . 3_666 ?
La4 O5 C44 C45 146.2(10) . . . . ?
La4 O5 C44 C43 -33(2) . . . . ?
La4 N17 C57 C56 8(2) . . . . ?
La4 N17 C57 C58 -175.1(11) . . . . ?
La4 N4 C15 C16 -11(2) 3_666 . . . ?
La4 N4 C15 C14 172.5(10) 3_666 . . . ?
La3 O4 C35 C36 110.6(12) . . . . ?
La3 O4 C35 C34 -71.8(15) . . . . ?
La3 N15 C52 C51 -6(3) . . . . ?
La3 N15 C52 C53 175.1(11) . . . . ?
La3 N12 N11 C34 -21.7(16) . . . . ?
La3 N12 N11 C39 159.2(9) . . . . ?
La3 N12 C41 C42 22(2) . . . . ?
La3 N12 C41 C40 -154.7(11) . . . . ?
La3 O6 C108 C166 -177.6(12) . . . . ?
La3 O6 C2AA C91 160.0(10) . . . . ?
La3 N19 C62 C61 -14(2) . . . . ?
La3 N19 C62 C63 168.5(10) . . . . ?
La3 N14 N13 C47 176.4(12) . . . . ?
La3 C35 C34 N11 -46.7(14) . . . . ?
La3 C35 C34 C33 136.9(13) . . . . ?
La1 O3 C32 C37 -139.4(11) . . . . ?
La1 O3 C32 C33 39.3(16) . . . . ?
La1 O1 C6 N2 17.4(15) . . . . ?
La1 O1 C6 C9 137.9(9) . . . . ?
La1 O1 C6 C7 -100.3(12) . . . . ?
La1 N9 N10 C25 -176.4(12) . . . . ?
La1 N1 C2 C3 157.7(10) . . . . ?
La1 N1 C2 C1 -15(2) . . . . ?
La1 N7 N8 C20 176.7(12) . . . . ?
La1 N6 C30 C31 -21(2) . . . . ?
La1 N6 C30 C29 159.5(10) . . . . ?
N16 N15 C52 C51 178.0(14) . . . . ?
N16 N15 C52 C53 -0.6(19) . . . . ?
N16 C54 C53 C52 0(2) . . . . ?
O4 C35 C34 N11 0(2) . . . . ?
O4 C35 C34 C33 -176.1(13) . . . . ?
N20 N19 C62 C61 179.2(13) . . . . ?
N20 N19 C62 C63 2.1(17) . . . . ?
N20 C64 C63 C62 0.3(18) . . . . ?
O3 C32 C37 C36 -179.5(12) . . . . ?
O3 C32 C33 C34 -178.5(12) . . . . ?
O1 C6 C9 C10 91.7(15) . . . . ?
O1 C6 C7 C8 -96.0(17) . . . . ?
O5 C44 C43 C45 -179.3(13) . . . 3_666 ?
N15 N16 C54 C55 -179.1(12) . . . . ?
N15 N16 C54 C53 -0.7(17) . . . . ?
N15 C52 C53 C54 0(2) . . . . ?
N12 N11 C34 C35 54.6(19) . . . . ?
N12 N11 C34 C33 -128.8(14) . . . . ?
N12 N11 C39 C38 -177.3(14) . . . . ?
N12 N11 C39 C40 0.2(18) . . . . ?
N12 C41 C40 C39 0(2) . . . . ?
N2 N1 C2 C3 -1.6(17) . . . . ?
N2 N1 C2 C1 -174.7(13) . . . . ?
N2 C6 C9 C10 -149.9(13) . . . . ?
N2 C6 C7 C8 145.4(14) . . . . ?
N18 N17 C57 C56 -176.4(14) . . . . ?
N18 N17 C57 C58 0.8(17) . . . . ?
N18 C59 C58 C57 -1.6(19) . . . . ?
N9 N10 C25 C26 -178.8(15) . . . . ?
N9 N10 C25 C24 1(2) . . . . ?
N9 C23 C24 C25 -1(2) . . . . ?
N17 N18 C59 C60 179.4(15) . . . . ?
N17 N18 C59 C58 2.2(18) . . . . ?
N17 C57 C58 C59 0.5(19) . . . . ?
C36 C35 C34 N11 177.9(12) . . . . ?
C36 C35 C34 C33 1(2) . . . . ?
N10 N9 C23 C22 -177.4(16) . . . . ?
N10 N9 C23 C24 1.2(18) . . . . ?
N1 N2 C6 O1 -28.2(16) . . . . ?
N1 N2 C6 C9 -144.8(12) . . . . ?
N1 N2 C6 C7 91.6(14) . . . . ?
N1 N2 C4 C3 0.7(17) . . . . ?
N1 N2 C4 C5 -176.9(14) . . . . ?
O6 C108 C166 C91 23(2) . . . . ?
O6 C2AA C91 C166 21.9(19) . . . . ?
N19 N20 C64 C65 179.8(14) . . . . ?
N19 N20 C64 C63 1.0(17) . . . . ?
N19 C62 C63 C64 -1.5(18) . . . . ?
N7 N8 C20 C21 -177.0(14) . . . . ?
N7 N8 C20 C19 0.0(17) . . . . ?
N3 N4 C15 C16 179.1(12) . . . . ?
N3 N4 C15 C14 2.1(17) . . . . ?
N3 C13 C14 C15 -2.3(17) . . . . ?
N3 C11 C10 C9 146.5(13) . . . . ?
N3 C11 O2 La2 -174.4(7) . . . . ?
N3 C11 O2 La4 11.6(17) . . . 3_666 ?
N4 N3 C13 C12 -175.9(12) . . . . ?
N4 N3 C13 C14 3.8(17) . . . . ?
N4 N3 C11 C8 -133.3(13) . . . . ?
N4 N3 C11 C10 105.7(14) . . . . ?
N4 N3 C11 O2 -12.9(17) . . . . ?
N5 N6 C30 C31 178.4(13) . . . . ?
N5 N6 C30 C29 -1.0(16) . . . . ?
N5 C28 C29 C30 2.2(17) . . . . ?
N11 N12 C41 C42 176.8(14) . . . . ?
N11 N12 C41 C40 0.5(18) . . . . ?
N11 C34 C33 C32 -178.5(12) . . . . ?
N11 C39 C40 C41 0.1(19) . . . . ?
C23 N9 N10 La1 175.1(13) . . . . ?
C23 N9 N10 C25 -1.3(18) . . . . ?
C23 C24 C25 N10 0(2) . . . . ?
C23 C24 C25 C26 179.5(18) . . . . ?
C42 C41 C40 C39 -176.3(17) . . . . ?
N8 N7 C18 C17 -179.4(14) . . . . ?
N8 N7 C18 C19 -1.8(17) . . . . ?
C6 N2 N1 La1 26.8(14) . . . . ?
C6 N2 N1 C2 -169.1(12) . . . . ?
C6 N2 C4 C3 169.0(13) . . . . ?
C6 N2 C4 C5 -9(3) . . . . ?
C6 C9 C10 C11 4(2) . . . . ?
C60 C59 C58 C57 -178.8(17) . . . . ?
C66 C71 C70 C69 -4(3) . . . . ?
C66 C71 C70 C72 180.0(19) . . . . ?
C66 C67 C68 C69 -4(3) . . . . ?
C59 N18 N17 La4 174.8(10) . . . . ?
C59 N18 N17 C57 -1.8(16) . . . . ?
C76 C75 C74 C79 4(3) . . . . ?
C76 C75 C74 C73 178.9(16) . . . . ?
N14 N13 C47 C48 3.4(19) . . . . ?
N14 N13 C47 C46 176.6(14) . . . . ?
C12 C13 C14 C15 177.3(15) . . . . ?
C9 C6 C7 C8 22(2) . . . . ?
C65 C64 C63 C62 -178.4(16) . . . . ?
N6 N5 C28 C27 -179.2(13) . . . . ?
N6 N5 C28 C29 -3.0(16) . . . . ?
C35 C36 C37 C32 -2(2) . . . . ?
C35 C34 C33 C32 -2(2) . . . . ?
C34 N11 C39 C38 4(3) . . . . ?
C34 N11 C39 C40 -178.8(14) . . . . ?
C8 C11 C10 C9 26.1(19) . . . . ?
C8 C11 O2 La2 -54.2(14) . . . . ?
C8 C11 O2 La4 131.8(11) . . . 3_666 ?
C28 N5 N6 La1 -160.5(9) . . . . ?
C28 N5 N6 C30 2.4(15) . . . . ?
C28 C29 C30 C31 180.0(15) . . . . ?
C28 C29 C30 N6 -0.7(18) . . . . ?
C45 C44 C43 C45 1(2) . . . 3_666 ?
C37 C36 C35 La3 -123.3(12) . . . . ?
C37 C36 C35 O4 178.4(12) . . . . ?
C37 C36 C35 C34 1(2) . . . . ?
C37 C32 C33 C34 0(2) . . . . ?
C75 C76 C77 C78 0(3) . . . . ?
C27 C28 C29 C30 178.0(15) . . . . ?
C22 C23 C24 C25 177.8(18) . . . . ?
C41 N12 N11 C34 178.7(12) . . . . ?
C41 N12 N11 C39 -0.4(16) . . . . ?
C33 C32 C37 C36 2(2) . . . . ?
C108 O6 C2AA C91 -8.7(17) . . . . ?
C71 C66 C67 C68 2(3) . . . . ?
C13 N3 N4 La4 -176.4(9) . . . 3_666 ?
C13 N3 N4 C15 -3.6(16) . . . . ?
C13 N3 C11 C8 55(2) . . . . ?
C13 N3 C11 C10 -66.4(19) . . . . ?
C13 N3 C11 O2 175.0(14) . . . . ?
C13 C14 C15 N4 0.1(18) . . . . ?
C13 C14 C15 C16 -176.7(14) . . . . ?
C11 N3 N4 La4 10.1(15) . . . 3_666 ?
C11 N3 N4 C15 -177.1(13) . . . . ?
C11 N3 C13 C12 -3(2) . . . . ?
C11 N3 C13 C14 176.4(14) . . . . ?
C11 C8 C7 C6 9(2) . . . . ?
C38 C39 C40 C41 177.2(18) . . . . ?
C10 C11 O2 La2 68.4(14) . . . . ?
C10 C11 O2 La4 -105.6(13) . . . 3_666 ?
C2 C3 C4 N2 -1.6(18) . . . . ?
C2 C3 C4 C5 175.7(17) . . . . ?
C2AA O6 C108 C166 -8(2) . . . . ?
C2AA C91 C166 C108 -27(2) . . . . ?
C79 C78 C77 C76 -1(3) . . . . ?
N13 N14 C49 C50 -179.3(14) . . . . ?
N13 N14 C49 C48 1.4(18) . . . . ?
C64 N20 N19 La3 -169.7(10) . . . . ?
C64 N20 N19 C62 -1.9(16) . . . . ?
C4 N2 N1 La1 -163.6(10) . . . . ?
C4 N2 N1 C2 0.6(16) . . . . ?
C4 N2 C6 O1 164.2(14) . . . . ?
C4 N2 C6 C9 48(2) . . . . ?
C4 N2 C6 C7 -75.9(19) . . . . ?
C4 C3 C2 N1 2.0(19) . . . . ?
C4 C3 C2 C1 174.3(16) . . . . ?
C7 C6 C9 C10 -29.2(19) . . . . ?
C7 C8 C11 N3 -151.8(14) . . . . ?
C7 C8 C11 C10 -33(2) . . . . ?
C7 C8 C11 O2 89.1(17) . . . . ?
C67 C66 C71 C70 2(3) . . . . ?
C43 C45 C44 La2 127.6(12) 3_666 . . 3_666 ?
C43 C45 C44 O5 179.4(12) 3_666 . . . ?
C43 C45 C44 C43 -1(2) 3_666 . . . ?
C18 N7 N8 La1 -175.6(12) . . . . ?
C18 N7 N8 C20 1.1(17) . . . . ?
C18 C19 C20 N8 -1.1(19) . . . . ?
C18 C19 C20 C21 175.5(16) . . . . ?
C51 C52 C53 C54 -178.4(16) . . . . ?
C49 N14 N13 La3 -179.3(12) . . . . ?
C49 N14 N13 C47 -2.9(17) . . . . ?
C49 C48 C47 N13 -3(2) . . . . ?
C49 C48 C47 C46 -175.2(16) . . . . ?
C39 N11 C34 C35 -126.6(17) . . . . ?
C39 N11 C34 C33 50(2) . . . . ?
C20 C19 C18 C17 179.1(17) . . . . ?
C20 C19 C18 N7 1.8(19) . . . . ?
C55 C54 C53 C52 178.6(15) . . . . ?
C68 C69 C70 C71 2(3) . . . . ?
C68 C69 C70 C72 178.1(19) . . . . ?
C74 C79 C78 C77 3(3) . . . . ?
C61 C62 C63 C64 -178.2(16) . . . . ?
C54 N16 N15 La3 -176.0(9) . . . . ?
C54 N16 N15 C52 0.8(16) . . . . ?
C47 C48 C49 N14 0.6(19) . . . . ?
C47 C48 C49 C50 -178.6(18) . . . . ?
C56 C57 C58 C59 177.5(16) . . . . ?
C78 C79 C74 C75 -4(3) . . . . ?
C78 C79 C74 C73 -179.5(16) . . . . ?
C77 C76 C75 C74 -2(3) . . . . ?
O2 C11 C10 C9 -96.0(16) . . . . ?
C70 C69 C68 C67 2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1523031'

_audit_update_record             
;
2017-03-06 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;
_publcif_datablock.id            {d2028176-4172-4afc-97e4-766dc85c74a0}
_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H114 Ce2 N12, 2(C7 H8)'
_chemical_formula_sum            'C80 H130 Ce2 N12'
_chemical_formula_weight         1540.19
_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                   12.4097(10)
_cell_length_b                   13.7574(11)
_cell_length_c                   13.9173(11)
_cell_angle_alpha                119.1810(10)
_cell_angle_beta                 96.4120(10)
_cell_angle_gamma                95.2750(10)
_cell_volume                     2031.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.907
_cell_measurement_theta_min      2.380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.8238.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37371
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      100.15
_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                8184
_reflns_number_total             9326
_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         1.211
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.037
_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)+(0.0324P)²+1.8500P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          
'ISOR command used on 3 carbon atoms of a disordered tBu groups. disordered lattice PhMe within ASU, refined as isotropic.'
_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(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
3. Others
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C48)=Sof(H48)=Sof(C38)=Sof(H38)=
 Sof(C40)=Sof(H40)=Sof(C44)=Sof(C46)=Sof(H46)=Sof(C45)=Sof(H45)=1-FVAR(1)
 Sof(C49)=Sof(H49)=Sof(C47)=Sof(H47)=Sof(C41)=Sof(H41)=Sof(C6AA)=Sof(C39)=
 Sof(H39)=Sof(C37)=Sof(H37)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(2)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
4.a Aromatic/amide H refined with riding coordinates:
 C49(H49), C47(H47), C8(H8), C13(H13), C3(H3), C41(H41), C39(H39), C37(H37),
 C48(H48), C38(H38), C40(H40), C46(H46), C45(H45)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C21(H21A,
 H21B,H21C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C36(H36A,H36B,
 H36C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C24(H24A,H24B,H24C), C22(H22A,
 H22B,H22C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C23(H23A,H23B,H23C)
;
_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
Ce1 Ce 0.53422(2) 0.65851(2) 0.12391(2) 0.01380(5) Uani 1 1 d . . . . .
N3 N 0.68424(17) 0.81015(17) 0.17365(17) 0.0175(4) Uani 1 1 d . . . . .
N1 N 0.39458(17) 0.77718(17) 0.18817(17) 0.0175(4) Uani 1 1 d . . . . .
N4 N 0.71464(17) 0.75866(17) 0.23484(17) 0.0169(4) Uani 1 1 d . . . . .
C29 C 0.3268(3) 0.7132(3) 0.4576(3) 0.0315(7) Uani 1 1 d . . . . .
H29A H 0.3419 0.7083 0.5257 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.3337 0.6415 0.3927 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.2519 0.7286 0.4485 0.047 Uiso 1 1 calc GR . . . .
N2 N 0.43406(18) 0.75597(17) 0.27332(17) 0.0186(4) Uani 1 1 d . . . . .
C17 C 0.8107(3) 1.0946(2) 0.2378(3) 0.0368(8) Uani 1 1 d . . . . .
H17A H 0.8893 1.0974 0.2595 0.055 Uiso 1 1 calc GR . . . .
H17B H 0.7758 1.1217 0.3040 0.055 Uiso 1 1 calc GR . . . .
H17C H 0.8015 1.1428 0.2049 0.055 Uiso 1 1 calc GR . . . .
N5 N 0.39645(16) 0.47639(17) 0.05628(16) 0.0144(4) Uani 1 1 d . . . . .
C34 C 0.5139(3) 0.4506(3) 0.3608(2) 0.0422(9) Uani 1 1 d . . . . .
H34A H 0.4369 0.4445 0.3700 0.063 Uiso 1 1 calc GR . . . .
H34B H 0.5434 0.5293 0.3858 0.063 Uiso 1 1 calc GR . . . .
H34C H 0.5568 0.4255 0.4056 0.063 Uiso 1 1 calc GR . . . .
C35 C 0.4790(3) 0.2544(3) 0.2034(3) 0.0467(10) Uani 1 1 d . . . . .
H35A H 0.5205 0.2347 0.2537 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.4885 0.2043 0.1264 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.4008 0.2459 0.2080 0.070 Uiso 1 1 calc GR . . . .
N6 N 0.48700(17) 0.45148(18) 0.10579(17) 0.0166(4) Uani 1 1 d . . . . .
C20 C 0.8711(3) 0.8804(2) 0.5032(2) 0.0295(6) Uani 1 1 d . . . . .
H20A H 0.9077 0.9519 0.5136 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.9115 0.8627 0.5558 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.7956 0.8871 0.5170 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.8115(2) 0.8170(2) 0.3027(2) 0.0180(5) Uani 1 1 d . . . . .
C12 C 0.4481(2) 0.41132(19) 0.16860(19) 0.0137(5) Uani 1 1 d . . . . .
C49 C 0.1061(7) 0.4542(6) 0.3843(6) 0.0319(17) Uiso 0.585(11) 1 d . . P A 5
H49 H 0.0904 0.5285 0.4258 0.038 Uiso 0.585(11) 1 calc R . P A 5
C31 C 0.1558(2) 0.5589(2) 0.1579(2) 0.0220(5) Uani 1 1 d . . . . .
H31A H 0.1548 0.5338 0.2127 0.033 Uiso 1 1 calc GR . . . .
H31B H 0.0817 0.5694 0.1365 0.033 Uiso 1 1 calc GR . . . .
H31C H 0.2066 0.6306 0.1908 0.033 Uiso 1 1 calc GR . . . .
C28 C 0.3985(3) 0.9216(2) 0.5677(2) 0.0316(7) Uani 1 1 d . . . . .
H28A H 0.3232 0.9362 0.5589 0.047 Uiso 1 1 calc GR . . . .
H28B H 0.4503 0.9824 0.5720 0.047 Uiso 1 1 calc GR . . . .
H28C H 0.4151 0.9183 0.6365 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.30595(19) 0.45121(19) 0.09047(19) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.3220(2) 0.8479(2) 0.2259(2) 0.0185(5) Uani 1 1 d . . . . .
C21 C 0.8087(3) 0.6764(2) 0.3677(2) 0.0290(6) Uani 1 1 d . . . . .
H21A H 0.8449 0.6608 0.4238 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.8107 0.6143 0.2926 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.7321 0.6835 0.3766 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.7569(2) 0.9725(2) 0.1516(2) 0.0224(6) Uani 1 1 d . . . . .
C5 C 0.4092(2) 0.8087(2) 0.4672(2) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.8186(3) 0.9259(3) 0.0532(3) 0.0356(7) Uani 1 1 d . . . . .
H18A H 0.8168 0.9732 0.0186 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.7834 0.8484 -0.0022 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.8952 0.9264 0.0801 0.053 Uiso 1 1 calc GR . . . .
C47 C 0.1955(6) 0.4230(7) 0.4220(6) 0.0352(17) Uiso 0.585(11) 1 d . . P A 5
H47 H 0.2455 0.4764 0.4882 0.042 Uiso 0.585(11) 1 calc R . P A 5
C32 C 0.1130(2) 0.3578(2) -0.0003(2) 0.0210(5) Uani 1 1 d . . . . .
H32A H 0.1099 0.3314 0.0534 0.031 Uiso 1 1 calc GR . . . .
H32B H 0.1378 0.3011 -0.0666 0.031 Uiso 1 1 calc GR . . . .
H32C H 0.0397 0.3695 -0.0222 0.031 Uiso 1 1 calc GR . . . .
C15 C 0.1939(2) 0.4696(2) 0.0539(2) 0.0162(5) Uani 1 1 d . . . . .
C7 C 0.7626(2) 0.8993(2) 0.2052(2) 0.0182(5) Uani 1 1 d . . . . .
C11 C 0.5211(2) 0.3763(2) 0.2375(2) 0.0175(5) Uani 1 1 d . . . . .
C8 C 0.8445(2) 0.9069(2) 0.2867(2) 0.0208(5) Uani 1 1 d . . . . .
H8 H 0.9094 0.9619 0.3238 0.025 Uiso 1 1 calc R . . . .
C33 C 0.1990(2) 0.5105(2) -0.0299(2) 0.0210(5) Uani 1 1 d . . . . .
H33A H 0.1256 0.5213 -0.0528 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.2247 0.4541 -0.0958 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.2500 0.5823 0.0049 0.031 Uiso 1 1 calc GR . . . .
C10 C 0.8685(2) 0.7858(2) 0.3832(2) 0.0211(5) Uani 1 1 d . . . . .
C1 C 0.2669(2) 0.8945(2) 0.1580(2) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.3852(2) 0.8144(2) 0.3605(2) 0.0184(5) Uani 1 1 d . . . . .
C16 C 0.6375(2) 0.9705(3) 0.1093(3) 0.0292(6) Uani 1 1 d . . . . .
H16A H 0.5985 1.0026 0.1726 0.044 Uiso 1 1 calc GR . . . .
H16B H 0.6021 0.8924 0.0562 0.044 Uiso 1 1 calc GR . . . .
H16C H 0.6351 1.0152 0.0720 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.3355(2) 0.4101(2) 0.1616(2) 0.0197(5) Uani 1 1 d . . . . .
H13 H 0.2883 0.3861 0.1980 0.024 Uiso 1 1 calc R . . . .
C3 C 0.3132(2) 0.8729(2) 0.3340(2) 0.0212(5) Uani 1 1 d . . . . .
H3 H 0.2674 0.9203 0.3803 0.025 Uiso 1 1 calc R . . . .
C30 C 0.5256(2) 0.7856(3) 0.4826(2) 0.0313(7) Uani 1 1 d . . . . .
H30A H 0.5392 0.7777 0.5490 0.047 Uiso 1 1 calc GR . . . .
H30B H 0.5785 0.8486 0.4922 0.047 Uiso 1 1 calc GR . . . .
H30C H 0.5342 0.7157 0.4165 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.0468(7) 0.2697(6) 0.2230(7) 0.045(2) Uiso 0.585(11) 1 d . . P A 5
H41 H -0.0044 0.2182 0.1570 0.054 Uiso 0.585(11) 1 calc R . P A 5
C19 C 0.9870(2) 0.7727(3) 0.3636(3) 0.0337(7) Uani 1 1 d . . . . .
H19A H 1.0255 0.8431 0.3732 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.9858 0.7109 0.2875 0.051 Uiso 1 1 calc GR . . . .
H19C H 1.0253 0.7556 0.4177 0.051 Uiso 1 1 calc GR . . . .
C36 C 0.6397(2) 0.3897(3) 0.2242(3) 0.0364(8) Uani 1 1 d . . . . .
H36A H 0.6659 0.4685 0.2468 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.6456 0.3407 0.1458 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.6846 0.3686 0.2715 0.055 Uiso 1 1 calc GR . . . .
C6AA C 0.0344(5) 0.3694(6) 0.2774(6) 0.0264(14) Uiso 0.585(11) 1 d . . P A 5
C39 C 0.1354(6) 0.2330(7) 0.2583(7) 0.0437(19) Uiso 0.585(11) 1 d . . P A 5
H39 H 0.1455 0.1568 0.2149 0.052 Uiso 0.585(11) 1 calc R . P A 5
C37 C 0.2122(6) 0.3094(7) 0.3603(7) 0.0377(18) Uiso 0.585(11) 1 d . . P A 5
H37 H 0.2722 0.2842 0.3853 0.045 Uiso 0.585(11) 1 calc R . P A 5
C43 C -0.0608(8) 0.4275(9) 0.2601(9) 0.046(3) Uiso 0.415(11) 1 d . . P A 6
H43A H -0.0360 0.4917 0.2509 0.068 Uiso 0.415(11) 1 calc GR . P A 6
H43B H -0.1161 0.4470 0.3087 0.068 Uiso 0.415(11) 1 calc GR . P A 6
H43C H -0.0931 0.3618 0.1869 0.068 Uiso 0.415(11) 1 calc GR . P A 6
C48 C 0.2168(11) 0.3700(15) 0.4017(12) 0.065(3) Uiso 0.415(11) 1 d . . P A 6
H48 H 0.2848 0.3728 0.4425 0.077 Uiso 0.415(11) 1 calc R . P A 6
C38 C 0.1701(10) 0.2695(10) 0.3051(11) 0.048(3) Uiso 0.415(11) 1 d . . P A 6
H38 H 0.2011 0.2028 0.2839 0.058 Uiso 0.415(11) 1 calc R . P A 6
C40 C 0.0801(9) 0.2696(8) 0.2428(9) 0.038(3) Uiso 0.415(11) 1 d . . P A 6
H40 H 0.0467 0.2070 0.1718 0.046 Uiso 0.415(11) 1 calc R . P A 6
C42 C -0.0607(10) 0.3759(12) 0.2169(12) 0.105(4) Uiso 0.585(11) 1 d . . P A 5
H42A H -0.1180 0.3958 0.2631 0.158 Uiso 0.585(11) 1 calc GR . P A 5
H42B H -0.0871 0.3026 0.1487 0.158 Uiso 0.585(11) 1 calc GR . P A 5
H42C H -0.0432 0.4338 0.1967 0.158 Uiso 0.585(11) 1 calc GR . P A 5
C44 C 0.0283(10) 0.4020(13) 0.3083(12) 0.054(3) Uiso 0.415(11) 1 d . . P A 6
C46 C 0.1671(16) 0.4703(18) 0.4433(17) 0.106(6) Uiso 0.415(11) 1 d . . P A 6
H46 H 0.1990 0.5363 0.5124 0.128 Uiso 0.415(11) 1 calc R . P A 6
C45 C 0.0838(19) 0.468(2) 0.388(2) 0.115(9) Uiso 0.415(11) 1 d . . P A 6
H45 H 0.0595 0.5391 0.4186 0.137 Uiso 0.415(11) 1 calc R . P A 6
C24 C 0.3202(4) 1.0192(3) 0.2106(5) 0.0347(11) Uani 0.874(9) 1 d . . P B 1
H24A H 0.3079 1.0618 0.2878 0.052 Uiso 0.874(9) 1 calc GR . P B 1
H24B H 0.2871 1.0511 0.1672 0.052 Uiso 0.874(9) 1 calc GR . P B 1
H24C H 0.3994 1.0241 0.2101 0.052 Uiso 0.874(9) 1 calc GR . P B 1
C22 C 0.1457(3) 0.8853(5) 0.1603(4) 0.0345(10) Uani 0.874(9) 1 d . . P B 1
H22A H 0.1134 0.8060 0.1295 0.052 Uiso 0.874(9) 1 calc GR . P B 1
H22B H 0.1104 0.9144 0.1153 0.052 Uiso 0.874(9) 1 calc GR . P B 1
H22C H 0.1343 0.9296 0.2377 0.052 Uiso 0.874(9) 1 calc GR . P B 1
C26 C 0.2866(4) 0.8307(3) 0.0378(3) 0.0329(12) Uani 0.874(9) 1 d . . P B 1
H26A H 0.3659 0.8382 0.0376 0.049 Uiso 0.874(9) 1 calc GR . P B 1
H26B H 0.2516 0.8623 -0.0050 0.049 Uiso 0.874(9) 1 calc GR . P B 1
H26C H 0.2550 0.7507 0.0035 0.049 Uiso 0.874(9) 1 calc GR . P B 1
C25 C 0.332(2) 0.988(3) 0.164(3) 0.024(6) Uani 0.126(9) 1 d . U P B 2
H25A H 0.3540 1.0483 0.2423 0.036 Uiso 0.126(9) 1 calc GR . P B 2
H25B H 0.2883 1.0166 0.1224 0.036 Uiso 0.126(9) 1 calc GR . P B 2
H25C H 0.3971 0.9651 0.1311 0.036 Uiso 0.126(9) 1 calc GR . P B 2
C27 C 0.212(3) 0.798(2) 0.031(2) 0.039(7) Uani 0.126(9) 1 d . U P B 2
H27A H 0.2664 0.7524 -0.0047 0.058 Uiso 0.126(9) 1 calc GR . P B 2
H27B H 0.1858 0.8346 -0.0105 0.058 Uiso 0.126(9) 1 calc GR . P B 2
H27C H 0.1493 0.7503 0.0329 0.058 Uiso 0.126(9) 1 calc GR . P B 2
C23 C 0.149(3) 0.939(3) 0.202(3) 0.038(8) Uani 0.126(9) 1 d . U P B 2
H23A H 0.1021 0.8776 0.2015 0.057 Uiso 0.126(9) 1 calc GR . P B 2
H23B H 0.1110 0.9603 0.1514 0.057 Uiso 0.126(9) 1 calc GR . P B 2
H23C H 0.1674 1.0041 0.2778 0.057 Uiso 0.126(9) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce1 3.9541(4) 2_665 ?
Ce1 N3 2.426(2) . ?
Ce1 N1 2.431(2) . ?
Ce1 N4 2.425(2) . ?
Ce1 N2 2.415(2) . ?
Ce1 N5 2.577(2) . ?
Ce1 N5 2.590(2) 2_665 ?
Ce1 N6 2.757(2) 2_665 ?
Ce1 N6 2.735(2) . ?
N3 N4 1.391(3) . ?
N3 C7 1.343(3) . ?
N1 N2 1.401(3) . ?
N1 C2 1.342(3) . ?
N4 C9 1.345(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C5 1.531(4) . ?
N2 C4 1.338(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C6 1.536(4) . ?
N5 Ce1 2.590(2) 2_665 ?
N5 N6 1.408(3) . ?
N5 C14 1.348(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C11 1.529(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C11 1.522(4) . ?
N6 Ce1 2.757(2) 2_665 ?
N6 C12 1.349(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C10 1.531(4) . ?
C9 C8 1.394(4) . ?
C9 C10 1.511(3) . ?
C12 C11 1.520(3) . ?
C12 C13 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C47 1.366(11) . ?
C49 C6AA 1.479(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C15 1.534(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C5 1.531(4) . ?
C14 C15 1.513(3) . ?
C14 C13 1.392(3) . ?
C2 C1 1.516(3) . ?
C2 C3 1.391(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C10 1.518(4) . ?
C6 C18 1.531(4) . ?
C6 C7 1.519(3) . ?
C6 C16 1.524(4) . ?
C5 C4 1.522(3) . ?
C5 C30 1.522(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C37 1.420(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C15 1.536(3) . ?
C15 C33 1.527(3) . ?
C7 C8 1.392(3) . ?
C11 C36 1.509(4) . ?
C8 H8 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C10 C19 1.536(4) . ?
C1 C24 1.542(4) . ?
C1 C22 1.502(5) . ?
C1 C26 1.526(4) . ?
C1 C25 1.42(3) . ?
C1 C27 1.62(3) . ?
C1 C23 1.69(3) . ?
C4 C3 1.389(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C6AA 1.237(10) . ?
C41 C39 1.389(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C6AA C42 1.408(13) . ?
C39 H39 0.9500 . ?
C39 C37 1.445(9) . ?
C37 H37 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.390(15) . ?
C48 H48 0.9500 . ?
C48 C38 1.386(17) . ?
C48 C46 1.44(2) . ?
C38 H38 0.9500 . ?
C38 C40 1.337(15) . ?
C40 H40 0.9500 . ?
C40 C44 1.813(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C45 1.12(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.21(3) . ?
C45 H45 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N3 Ce1 Ce1 131.81(5) . 2_665 ?
N3 Ce1 N1 96.43(7) . . ?
N3 Ce1 N5 170.92(7) . . ?
N3 Ce1 N5 92.02(7) . 2_665 ?
N3 Ce1 N6 99.49(7) . 2_665 ?
N3 Ce1 N6 142.89(6) . . ?
N1 Ce1 Ce1 123.00(5) . 2_665 ?
N1 Ce1 N5 92.58(7) . . ?
N1 Ce1 N5 141.87(6) . 2_665 ?
N1 Ce1 N6 111.56(6) . 2_665 ?
N1 Ce1 N6 114.65(7) . . ?
N4 Ce1 Ce1 125.89(5) . 2_665 ?
N4 Ce1 N3 33.33(7) . . ?
N4 Ce1 N1 111.08(7) . . ?
N4 Ce1 N5 96.11(7) . 2_665 ?
N4 Ce1 N5 142.42(6) . . ?
N4 Ce1 N6 117.95(7) . 2_665 ?
N4 Ce1 N6 112.03(6) . . ?
N2 Ce1 Ce1 128.64(5) . 2_665 ?
N2 Ce1 N3 99.55(7) . . ?
N2 Ce1 N1 33.61(7) . . ?
N2 Ce1 N4 95.44(7) . . ?
N2 Ce1 N5 167.93(7) . 2_665 ?
N2 Ce1 N5 88.57(7) . . ?
N2 Ce1 N6 96.21(7) . . ?
N2 Ce1 N6 142.03(6) . 2_665 ?
N5 Ce1 Ce1 40.20(5) . 2_665 ?
N5 Ce1 Ce1 39.95(4) 2_665 2_665 ?
N5 Ce1 N5 80.15(7) . 2_665 ?
N5 Ce1 N6 30.33(6) 2_665 2_665 ?
N5 Ce1 N6 30.56(6) . . ?
N5 Ce1 N6 76.04(6) . 2_665 ?
N5 Ce1 N6 76.21(6) 2_665 . ?
N6 Ce1 Ce1 43.72(4) 2_665 2_665 ?
N6 Ce1 Ce1 44.16(4) . 2_665 ?
N6 Ce1 N6 87.89(6) . 2_665 ?
N4 N3 Ce1 73.29(12) . . ?
C7 N3 Ce1 175.92(18) . . ?
C7 N3 N4 108.0(2) . . ?
N2 N1 Ce1 72.56(12) . . ?
C2 N1 Ce1 176.68(17) . . ?
C2 N1 N2 107.6(2) . . ?
N3 N4 Ce1 73.38(12) . . ?
C9 N4 Ce1 176.03(18) . . ?
C9 N4 N3 108.0(2) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C29 H29A 109.5 . . ?
C5 C29 H29B 109.5 . . ?
C5 C29 H29C 109.5 . . ?
N1 N2 Ce1 73.83(13) . . ?
C4 N2 Ce1 176.04(18) . . ?
C4 N2 N1 107.9(2) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
Ce1 N5 Ce1 99.85(7) . 2_665 ?
N6 N5 Ce1 81.38(12) . 2_665 ?
N6 N5 Ce1 80.93(12) . . ?
C14 N5 Ce1 134.22(16) . . ?
C14 N5 Ce1 125.64(15) . 2_665 ?
C14 N5 N6 108.19(18) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11 C34 H34A 109.5 . . ?
C11 C34 H34B 109.5 . . ?
C11 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C11 C35 H35A 109.5 . . ?
C11 C35 H35B 109.5 . . ?
C11 C35 H35C 109.5 . . ?
Ce1 N6 Ce1 92.11(6) . 2_665 ?
N5 N6 Ce1 68.28(11) . 2_665 ?
N5 N6 Ce1 68.50(11) . . ?
C12 N6 Ce1 127.72(16) . 2_665 ?
C12 N6 Ce1 136.37(16) . . ?
C12 N6 N5 106.83(19) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
N4 C9 C8 109.0(2) . . ?
N4 C9 C10 122.5(2) . . ?
C8 C9 C10 128.4(2) . . ?
N6 C12 C11 123.1(2) . . ?
N6 C12 C13 110.0(2) . . ?
C13 C12 C11 127.0(2) . . ?
C47 C49 H49 120.8 . . ?
C47 C49 C6AA 118.3(7) . . ?
C6AA C49 H49 120.8 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C31 H31A 109.5 . . ?
C15 C31 H31B 109.5 . . ?
C15 C31 H31C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C28 H28A 109.5 . . ?
C5 C28 H28B 109.5 . . ?
C5 C28 H28C 109.5 . . ?
N5 C14 C15 121.9(2) . . ?
N5 C14 C13 109.0(2) . . ?
C13 C14 C15 129.0(2) . . ?
N1 C2 C1 122.3(2) . . ?
N1 C2 C3 109.3(2) . . ?
C3 C2 C1 128.3(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
C18 C6 C17 109.6(3) . . ?
C7 C6 C17 109.7(2) . . ?
C7 C6 C18 108.5(2) . . ?
C7 C6 C16 110.3(2) . . ?
C16 C6 C17 109.2(2) . . ?
C16 C6 C18 109.4(2) . . ?
C29 C5 C28 110.1(2) . . ?
C4 C5 C29 108.8(2) . . ?
C4 C5 C28 109.5(2) . . ?
C30 C5 C29 109.6(2) . . ?
C30 C5 C28 109.1(2) . . ?
C30 C5 C4 109.8(2) . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C47 H47 120.6 . . ?
C49 C47 C37 118.8(6) . . ?
C37 C47 H47 120.6 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
C31 C15 C32 109.9(2) . . ?
C14 C15 C31 108.2(2) . . ?
C14 C15 C32 108.96(19) . . ?
C14 C15 C33 110.9(2) . . ?
C33 C15 C31 109.4(2) . . ?
C33 C15 C32 109.5(2) . . ?
N3 C7 C6 121.7(2) . . ?
N3 C7 C8 109.2(2) . . ?
C8 C7 C6 129.1(2) . . ?
C35 C11 C34 107.8(3) . . ?
C12 C11 C34 108.7(2) . . ?
C12 C11 C35 109.5(2) . . ?
C36 C11 C34 108.8(2) . . ?
C36 C11 C35 110.3(3) . . ?
C36 C11 C12 111.7(2) . . ?
C9 C8 H8 127.1 . . ?
C7 C8 C9 105.7(2) . . ?
C7 C8 H8 127.1 . . ?
C15 C33 H33A 109.5 . . ?
C15 C33 H33B 109.5 . . ?
C15 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C10 C19 109.1(2) . . ?
C9 C10 C20 109.0(2) . . ?
C9 C10 C21 111.3(2) . . ?
C9 C10 C19 109.2(2) . . ?
C21 C10 C20 108.8(2) . . ?
C21 C10 C19 109.4(2) . . ?
C2 C1 C24 107.7(2) . . ?
C2 C1 C26 110.2(2) . . ?
C2 C1 C27 113.6(10) . . ?
C2 C1 C23 111.0(11) . . ?
C22 C1 C2 109.9(2) . . ?
C22 C1 C24 110.3(3) . . ?
C22 C1 C26 110.4(3) . . ?
C26 C1 C24 108.2(3) . . ?
C25 C1 C2 114.6(12) . . ?
C25 C1 C27 113.0(15) . . ?
C25 C1 C23 105.8(16) . . ?
C27 C1 C23 97.2(15) . . ?
N2 C4 C5 121.3(2) . . ?
N2 C4 C3 109.4(2) . . ?
C3 C4 C5 129.4(2) . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 C14 106.0(2) . . ?
C12 C13 H13 127.0 . . ?
C14 C13 H13 127.0 . . ?
C2 C3 H3 127.1 . . ?
C4 C3 C2 105.8(2) . . ?
C4 C3 H3 127.1 . . ?
C5 C30 H30A 109.5 . . ?
C5 C30 H30B 109.5 . . ?
C5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6AA C41 H41 119.9 . . ?
C6AA C41 C39 120.1(8) . . ?
C39 C41 H41 119.9 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C36 H36A 109.5 . . ?
C11 C36 H36B 109.5 . . ?
C11 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C6AA C49 123.9(7) . . ?
C41 C6AA C42 104.3(9) . . ?
C42 C6AA C49 131.7(8) . . ?
C41 C39 H39 119.7 . . ?
C41 C39 C37 120.7(7) . . ?
C37 C39 H39 119.7 . . ?
C47 C37 C39 118.1(6) . . ?
C47 C37 H37 120.9 . . ?
C39 C37 H37 120.9 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C38 C48 H48 118.4 . . ?
C38 C48 C46 123.3(13) . . ?
C46 C48 H48 118.4 . . ?
C48 C38 H38 121.1 . . ?
C40 C38 C48 117.7(11) . . ?
C40 C38 H38 121.1 . . ?
C38 C40 H40 123.6 . . ?
C38 C40 C44 112.8(9) . . ?
C44 C40 H40 123.6 . . ?
C6AA C42 H42A 109.5 . . ?
C6AA C42 H42B 109.5 . . ?
C6AA C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C44 C40 125.1(11) . . ?
C45 C44 C43 121.6(17) . . ?
C45 C44 C40 112.7(16) . . ?
C48 C46 H46 121.0 . . ?
C45 C46 C48 118(2) . . ?
C45 C46 H46 121.0 . . ?
C44 C45 C46 135(3) . . ?
C44 C45 H45 112.5 . . ?
C46 C45 H45 112.5 . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C22 H22A 109.5 . . ?
C1 C22 H22B 109.5 . . ?
C1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.5 . . ?
C1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C27 H27A 109.5 . . ?
C1 C27 H27B 109.5 . . ?
C1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C23 H23A 109.5 . . ?
C1 C23 H23B 109.5 . . ?
C1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Ce1 N3 N4 C9 -176.11(19) . . . . ?
Ce1 N1 N2 C4 176.28(19) . . . . ?
Ce1 N5 N6 Ce1 -101.51(5) . . . 2_665 ?
Ce1 N5 N6 Ce1 101.51(5) 2_665 . . . ?
Ce1 N5 N6 C12 133.91(17) . . . . ?
Ce1 N5 N6 C12 -124.58(17) 2_665 . . . ?
Ce1 N5 C14 C15 -88.5(2) 2_665 . . . ?
Ce1 N5 C14 C15 84.0(3) . . . . ?
Ce1 N5 C14 C13 92.4(2) 2_665 . . . ?
Ce1 N5 C14 C13 -95.1(2) . . . . ?
Ce1 N6 C12 C11 -102.8(3) . . . . ?
Ce1 N6 C12 C11 105.7(2) 2_665 . . . ?
Ce1 N6 C12 C13 -75.6(2) 2_665 . . . ?
Ce1 N6 C12 C13 76.0(3) . . . . ?
N3 N4 C9 C8 0.3(3) . . . . ?
N3 N4 C9 C10 178.9(2) . . . . ?
N3 C7 C8 C9 0.1(3) . . . . ?
N1 N2 C4 C5 179.3(2) . . . . ?
N1 N2 C4 C3 0.6(3) . . . . ?
N1 C2 C1 C24 -105.8(3) . . . . ?
N1 C2 C1 C22 134.0(3) . . . . ?
N1 C2 C1 C26 12.1(4) . . . . ?
N1 C2 C1 C25 -81.4(14) . . . . ?
N1 C2 C1 C27 50.5(14) . . . . ?
N1 C2 C1 C23 158.8(14) . . . . ?
N1 C2 C3 C4 0.6(3) . . . . ?
N4 N3 C7 C6 178.0(2) . . . . ?
N4 N3 C7 C8 0.0(3) . . . . ?
N4 C9 C8 C7 -0.3(3) . . . . ?
N4 C9 C10 C20 -114.2(3) . . . . ?
N4 C9 C10 C21 5.8(4) . . . . ?
N4 C9 C10 C19 126.7(3) . . . . ?
C29 C5 C4 N2 -90.8(3) . . . . ?
C29 C5 C4 C3 87.6(3) . . . . ?
N2 N1 C2 C1 176.7(2) . . . . ?
N2 N1 C2 C3 -0.2(3) . . . . ?
N2 C4 C3 C2 -0.7(3) . . . . ?
C17 C6 C7 N3 148.4(3) . . . . ?
C17 C6 C7 C8 -34.1(4) . . . . ?
N5 N6 C12 C11 -179.0(2) . . . . ?
N5 N6 C12 C13 -0.3(3) . . . . ?
N5 C14 C15 C31 -116.0(2) . . . . ?
N5 C14 C15 C32 124.6(2) . . . . ?
N5 C14 C15 C33 4.0(3) . . . . ?
N5 C14 C13 C12 -0.2(3) . . . . ?
N6 N5 C14 C15 179.1(2) . . . . ?
N6 N5 C14 C13 0.0(3) . . . . ?
N6 C12 C11 C34 118.7(3) . . . . ?
N6 C12 C11 C35 -123.8(3) . . . . ?
N6 C12 C11 C36 -1.3(3) . . . . ?
N6 C12 C13 C14 0.3(3) . . . . ?
C49 C47 C37 C39 2.0(9) . . . . ?
C28 C5 C4 N2 148.9(2) . . . . ?
C28 C5 C4 C3 -32.8(4) . . . . ?
C14 N5 N6 Ce1 -133.71(18) . . . . ?
C14 N5 N6 Ce1 124.79(17) . . . 2_665 ?
C14 N5 N6 C12 0.2(3) . . . . ?
C2 N1 N2 Ce1 -176.52(18) . . . . ?
C2 N1 N2 C4 -0.2(3) . . . . ?
C6 C7 C8 C9 -177.6(3) . . . . ?
C5 C4 C3 C2 -179.3(3) . . . . ?
C18 C6 C7 N3 -91.9(3) . . . . ?
C18 C6 C7 C8 85.7(3) . . . . ?
C47 C49 C6AA C41 4.3(11) . . . . ?
C47 C49 C6AA C42 -178.8(9) . . . . ?
C15 C14 C13 C12 -179.2(2) . . . . ?
C7 N3 N4 Ce1 175.93(19) . . . . ?
C7 N3 N4 C9 -0.2(3) . . . . ?
C11 C12 C13 C14 178.9(2) . . . . ?
C8 C9 C10 C20 64.2(4) . . . . ?
C8 C9 C10 C21 -175.8(3) . . . . ?
C8 C9 C10 C19 -55.0(4) . . . . ?
C10 C9 C8 C7 -178.8(3) . . . . ?
C1 C2 C3 C4 -176.1(2) . . . . ?
C16 C6 C7 N3 28.0(3) . . . . ?
C16 C6 C7 C8 -154.5(3) . . . . ?
C13 C12 C11 C34 -59.7(3) . . . . ?
C13 C12 C11 C35 57.8(4) . . . . ?
C13 C12 C11 C36 -179.8(3) . . . . ?
C13 C14 C15 C31 62.9(3) . . . . ?
C13 C14 C15 C32 -56.4(3) . . . . ?
C13 C14 C15 C33 -177.0(2) . . . . ?
C3 C2 C1 C24 70.5(4) . . . . ?
C3 C2 C1 C22 -49.7(4) . . . . ?
C3 C2 C1 C26 -171.6(3) . . . . ?
C3 C2 C1 C25 94.8(14) . . . . ?
C3 C2 C1 C27 -133.2(14) . . . . ?
C3 C2 C1 C23 -24.9(14) . . . . ?
C30 C5 C4 N2 29.1(3) . . . . ?
C30 C5 C4 C3 -152.5(3) . . . . ?
C41 C39 C37 C47 -1.0(9) . . . . ?
C6AA C49 C47 C37 -3.4(9) . . . . ?
C6AA C41 C39 C37 1.8(11) . . . . ?
C39 C41 C6AA C49 -3.4(11) . . . . ?
C39 C41 C6AA C42 179.0(8) . . . . ?
C43 C44 C45 C46 -176(2) . . . . ?
C48 C38 C40 C44 -6.4(13) . . . . ?
C48 C46 C45 C44 4(4) . . . . ?
C38 C48 C46 C45 -4(2) . . . . ?
C38 C40 C44 C43 176.8(11) . . . . ?
C38 C40 C44 C45 5.7(19) . . . . ?
C40 C44 C45 C46 -5(4) . . . . ?
C46 C48 C38 C40 6.3(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
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sin_theta_over_lambda_max

loop_
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