# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1482207'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H83 B Ce K N12 O7'
_chemical_formula_weight         1406.52

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'
K K 0.2009 0.2494 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.5047(8)
_cell_length_b                   26.2009(18)
_cell_length_c                   41.444(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13578.6(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7263
_cell_measurement_theta_min      0.98
_cell_measurement_theta_max      205.38

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             5848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115529
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_av_R_equivalents  0.1683
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.983
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12431
_reflns_number_gt                7263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0804P)²+9.4142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12431
_refine_ls_number_parameters     845
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.24170(2) 0.62686(2) 0.62017(2) 0.01941(12) Uani 1 1 d . . . . .
K1 K 0.75305(9) 0.44699(5) 0.60776(3) 0.0207(3) Uani 1 1 d . . . . .
O41 O 0.8235(3) 0.54809(15) 0.60653(10) 0.0234(9) Uani 1 1 d . U . . .
O45 O 0.5314(3) 0.45927(16) 0.61271(10) 0.0282(10) Uani 1 1 d . . . . .
O46 O 0.6164(3) 0.40203(15) 0.56107(10) 0.0263(10) Uani 1 1 d . . . . .
O42 O 0.9146(3) 0.47541(15) 0.56523(10) 0.0273(10) Uani 1 1 d . . . . .
O44 O 0.8599(3) 0.35753(16) 0.62892(11) 0.0311(11) Uani 1 1 d . . . . .
O43 O 0.8039(3) 0.43428(15) 0.67451(10) 0.0302(11) Uani 1 1 d . . . . .
O1 O 0.6990(4) 0.76225(16) 0.76580(10) 0.0368(12) Uani 1 1 d . . . . .
N4 N 0.3120(4) 0.58542(17) 0.66797(12) 0.0217(12) Uani 1 1 d . . . . .
N3 N 0.2077(4) 0.53465(18) 0.61950(12) 0.0222(12) Uani 1 1 d . . . . .
N2 N 0.3123(4) 0.58077(18) 0.57430(11) 0.0209(12) Uani 1 1 d . . . . .
N1 N 0.4320(4) 0.63804(17) 0.61665(11) 0.0196(11) Uani 1 1 d . . . . .
N40 N 0.6685(4) 0.52001(19) 0.65661(12) 0.0257(12) Uani 1 1 d . . . . .
N47 N 0.8434(4) 0.37174(18) 0.55848(12) 0.0250(12) Uani 1 1 d . . . . .
N11 N 0.1434(4) 0.75667(18) 0.62097(12) 0.0247(12) Uani 1 1 d . . . . .
N31 N 0.0070(4) 0.69836(18) 0.64606(12) 0.0256(12) Uani 1 1 d . . . . .
N21 N 0.0263(4) 0.70043(18) 0.58572(12) 0.0259(12) Uani 1 1 d . . . . .
N10 N 0.2360(4) 0.72864(19) 0.61985(11) 0.0237(12) Uani 1 1 d . . . . .
N30 N 0.0722(4) 0.65699(18) 0.65351(12) 0.0251(12) Uani 1 1 d . . . . .
N20 N 0.1003(4) 0.66430(18) 0.57786(12) 0.0267(13) Uani 1 1 d . . . . .
C15 C 0.3807(4) 0.6130(2) 0.68716(15) 0.0197(14) Uani 1 1 d . . . . .
C7 C 0.2051(4) 0.5113(2) 0.59026(14) 0.0209(14) Uani 1 1 d . . . . .
C6 C 0.2612(4) 0.5370(2) 0.56500(14) 0.0197(13) Uani 1 1 d . . . . .
C1 C 0.4905(4) 0.6483(2) 0.58934(15) 0.0206(14) Uani 1 1 d . . . . .
C11 C 0.2009(4) 0.5074(2) 0.67533(15) 0.0195(13) Uani 1 1 d . . . . .
C17 C 0.4844(4) 0.6577(2) 0.64301(15) 0.0203(14) Uani 1 1 d . . . . .
C39 C 0.5876(4) 0.6526(2) 0.72210(14) 0.0219(14) Uani 1 1 d . . . . .
H39 H 0.5901 0.6163 0.7222 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6489(4) 0.6794(2) 0.74461(14) 0.0222(14) Uani 1 1 d . . . . .
H40 H 0.6919 0.6616 0.7598 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1790(4) 0.4997(2) 0.64240(15) 0.0197(14) Uani 1 1 d . . . . .
C41 C 0.6462(4) 0.7317(2) 0.74434(15) 0.0230(14) Uani 1 1 d . . . . .
C9 C 0.1496(4) 0.4537(2) 0.62613(15) 0.0218(14) Uani 1 1 d . . . . .
H9 H 0.1227 0.4236 0.6360 0.026 Uiso 1 1 calc R U . . .
C25 C 0.6311(5) 0.6088(2) 0.52387(14) 0.0233(14) Uani 1 1 d . . . . .
C201 C -0.0293(5) 0.6655(2) 0.53944(15) 0.0270(15) Uani 1 1 d . . . . .
H201 H -0.0700 0.6571 0.5208 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2983(4) 0.5560(2) 0.71957(14) 0.0199(13) Uani 1 1 d . . . . .
H13 H 0.2770 0.5365 0.7378 0.024 Uiso 1 1 calc R U . . .
C38 C 0.5234(4) 0.6767(2) 0.69966(14) 0.0182(13) Uani 1 1 d . . . . .
C21 C 0.5377(5) 0.6882(2) 0.51534(15) 0.0235(14) Uani 1 1 d . . . . .
C101 C 0.2755(5) 0.8097(2) 0.63123(16) 0.0321(16) Uani 1 1 d . . . . .
H101 H 0.3149 0.8397 0.6362 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4566(4) 0.6488(2) 0.67580(14) 0.0186(13) Uani 1 1 d . . . . .
C34 C 0.2367(4) 0.4226(2) 0.70211(15) 0.0233(14) Uani 1 1 d . . . . .
C20 C 0.5471(4) 0.6423(2) 0.53196(14) 0.0197(13) Uani 1 1 d . . . . .
C29 C 0.1703(4) 0.4656(2) 0.69863(14) 0.0193(13) Uani 1 1 d . . . . .
C12 C 0.2633(4) 0.5485(2) 0.68710(14) 0.0193(13) Uani 1 1 d . . . . .
C19 C 0.5819(4) 0.6783(2) 0.59863(14) 0.0198(13) Uani 1 1 d . . . . .
H19 H 0.6350 0.6914 0.5845 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6095(5) 0.7013(2) 0.49122(15) 0.0272(15) Uani 1 1 d . . . . .
H22 H 0.6027 0.7331 0.4805 0.033 Uiso 1 1 calc R U . . .
C4 C 0.3748(4) 0.5587(2) 0.52482(14) 0.0225(14) Uani 1 1 d . . . . .
H4 H 0.4120 0.5596 0.5048 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2981(4) 0.5237(2) 0.53378(14) 0.0221(14) Uani 1 1 d . . . . .
H5 H 0.2742 0.4956 0.5212 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4700(4) 0.6288(2) 0.55817(14) 0.0184(13) Uani 1 1 d . . . . .
C8 C 0.1668(4) 0.4604(2) 0.59400(15) 0.0215(14) Uani 1 1 d . . . . .
H8 H 0.1556 0.4361 0.5774 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5787(4) 0.6845(2) 0.63104(15) 0.0219(14) Uani 1 1 d . . . . .
H18 H 0.6288 0.7030 0.6437 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3680(4) 0.5963(2) 0.71976(15) 0.0235(14) Uani 1 1 d . . . . .
H14 H 0.4019 0.6105 0.7382 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0764(4) 0.4682(2) 0.71710(15) 0.0241(15) Uani 1 1 d . . . . .
C3 C 0.3880(4) 0.5934(2) 0.55136(14) 0.0212(14) Uani 1 1 d . . . . .
C23 C 0.6911(5) 0.6681(2) 0.48275(14) 0.0252(15) Uani 1 1 d . . . . .
C31 C 0.0511(5) 0.4274(2) 0.73724(15) 0.0285(16) Uani 1 1 d . . . . .
H31 H -0.0129 0.4294 0.7495 0.034 Uiso 1 1 calc R U . . .
C24 C 0.7007(5) 0.6227(2) 0.49935(14) 0.0249(15) Uani 1 1 d . . . . .
H24 H 0.7572 0.6002 0.4938 0.030 Uiso 1 1 calc R U . . .
C413 C 0.8076(5) 0.5780(2) 0.63425(15) 0.0285(15) Uani 1 1 d . . . . .
H41A H 0.8219 0.6143 0.6293 0.034 Uiso 1 1 calc R U . . .
H41B H 0.8577 0.5671 0.6514 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2069(5) 0.3834(2) 0.72253(16) 0.0296(16) Uani 1 1 d . . . . .
H33 H 0.2524 0.3545 0.7245 0.035 Uiso 1 1 calc R U . . .
C412 C 0.6939(5) 0.5717(2) 0.64564(16) 0.0289(16) Uani 1 1 d . . . . .
H41C H 0.6806 0.5958 0.6636 0.035 Uiso 1 1 calc R U . . .
H41D H 0.6450 0.5808 0.6278 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7647(5) 0.6801(3) 0.45461(15) 0.0317(16) Uani 1 1 d . . . . .
H27A H 0.7452 0.6587 0.4361 0.048 Uiso 1 1 calc R U . . .
H27B H 0.8388 0.6730 0.4608 0.048 Uiso 1 1 calc R U . . .
H27C H 0.7575 0.7161 0.4488 0.048 Uiso 1 1 calc R U . . .
C100 C 0.3160(5) 0.7614(2) 0.62611(14) 0.0249(15) Uani 1 1 d . . . . .
H100 H 0.3896 0.7525 0.6269 0.030 Uiso 1 1 calc R U . . .
C42 C 0.5865(5) 0.7568(2) 0.72164(15) 0.0288(16) Uani 1 1 d . . . . .
H42 H 0.5873 0.7931 0.7210 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5252(5) 0.7300(2) 0.69972(15) 0.0274(15) Uani 1 1 d . . . . .
H43 H 0.4834 0.7481 0.6844 0.033 Uiso 1 1 calc R U . . .
C400 C 0.7148(5) 0.5109(2) 0.68861(16) 0.0302(16) Uani 1 1 d . . . . .
H40A H 0.6676 0.5263 0.7051 0.036 Uiso 1 1 calc R U . . .
H40B H 0.7850 0.5283 0.6899 0.036 Uiso 1 1 calc R U . . .
C300 C 0.0328(5) 0.6390(3) 0.68103(16) 0.0314(16) Uani 1 1 d . . . . .
H300 H 0.0616 0.6104 0.6921 0.038 Uiso 1 1 calc R U . . .
C202 C -0.0513(5) 0.7014(3) 0.56309(16) 0.0329(16) Uani 1 1 d . . . . .
H202 H -0.1117 0.7234 0.5633 0.039 Uiso 1 1 calc R U . . .
C407 C 0.4965(5) 0.5060(2) 0.62685(16) 0.0298(16) Uani 1 1 d . . . . .
H40C H 0.4181 0.5052 0.6300 0.036 Uiso 1 1 calc R U . . .
H40D H 0.5138 0.5349 0.6123 0.036 Uiso 1 1 calc R U . . .
C200 C 0.0680(5) 0.6447(2) 0.54990(15) 0.0281(15) Uani 1 1 d . . . . .
H200 H 0.1065 0.6194 0.5383 0.034 Uiso 1 1 calc R U . . .
C417 C 0.9383(5) 0.3925(3) 0.54395(16) 0.0344(17) Uani 1 1 d . . . . .
H41E H 0.9534 0.3736 0.5238 0.041 Uiso 1 1 calc R U . . .
H41F H 0.9993 0.3870 0.5588 0.041 Uiso 1 1 calc R U . . .
C409 C 0.5078(4) 0.3989(3) 0.57069(17) 0.0339(17) Uani 1 1 d . . . . .
H40E H 0.4994 0.3718 0.5871 0.041 Uiso 1 1 calc R U . . .
H40F H 0.4629 0.3900 0.5519 0.041 Uiso 1 1 calc R U . . .
C414 C 0.9318(5) 0.5519(2) 0.59571(16) 0.0303(16) Uani 1 1 d . . . . .
H41G H 0.9798 0.5342 0.6111 0.036 Uiso 1 1 calc R U . . .
H41H H 0.9534 0.5882 0.5945 0.036 Uiso 1 1 calc R U . . .
C411 C 0.7613(5) 0.3625(3) 0.53346(16) 0.0370(18) Uani 1 1 d . . . . .
H41I H 0.7806 0.3312 0.5214 0.044 Uiso 1 1 calc R U . . .
H41J H 0.7621 0.3913 0.5180 0.044 Uiso 1 1 calc R U . . .
C408 C 0.4721(5) 0.4482(2) 0.58419(16) 0.0311(16) Uani 1 1 d . . . . .
H40G H 0.4830 0.4756 0.5681 0.037 Uiso 1 1 calc R U . . .
H40H H 0.3949 0.4465 0.5893 0.037 Uiso 1 1 calc R U . . .
C32 C 0.1122(5) 0.3847(2) 0.74040(16) 0.0292(16) Uani 1 1 d . . . . .
C403 C 0.9096(5) 0.3631(3) 0.65951(16) 0.0350(17) Uani 1 1 d . . . . .
H40I H 0.9709 0.3869 0.6578 0.042 Uiso 1 1 calc R U . . .
H40J H 0.9370 0.3297 0.6669 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6458(5) 0.5592(2) 0.54158(15) 0.0294(15) Uani 1 1 d . . . . .
H28A H 0.7093 0.5416 0.5333 0.044 Uiso 1 1 calc R U . . .
H28B H 0.5827 0.5376 0.5383 0.044 Uiso 1 1 calc R U . . .
H28C H 0.6549 0.5660 0.5647 0.044 Uiso 1 1 calc R U . . .
C402 C 0.8309(5) 0.3832(2) 0.68317(16) 0.0303(16) Uani 1 1 d . . . . .
H40K H 0.7659 0.3617 0.6831 0.036 Uiso 1 1 calc R U . . .
H40L H 0.8619 0.3826 0.7051 0.036 Uiso 1 1 calc R U . . .
C35 C 0.0057(5) 0.5145(2) 0.71516(16) 0.0321(16) Uani 1 1 d . . . . .
H35A H -0.0631 0.5072 0.7255 0.048 Uiso 1 1 calc R U . . .
H35B H -0.0062 0.5235 0.6925 0.048 Uiso 1 1 calc R U . . .
H35C H 0.0403 0.5432 0.7262 0.048 Uiso 1 1 calc R U . . .
C415 C 0.9407(5) 0.5277(2) 0.56294(15) 0.0302(16) Uani 1 1 d . . . . .
H41K H 0.8913 0.5449 0.5477 0.036 Uiso 1 1 calc R U . . .
H41L H 1.0145 0.5316 0.5547 0.036 Uiso 1 1 calc R U . . .
C301 C -0.0566(6) 0.6670(3) 0.69199(17) 0.0387(18) Uani 1 1 d . . . . .
H301 H -0.0985 0.6614 0.7108 0.046 Uiso 1 1 calc R U . . .
C405 C 0.8662(5) 0.3238(2) 0.57564(17) 0.0381(18) Uani 1 1 d . . . . .
H40M H 0.9087 0.3014 0.5614 0.046 Uiso 1 1 calc R U . . .
H40N H 0.7978 0.3063 0.5803 0.046 Uiso 1 1 calc R U . . .
C406 C 0.5513(5) 0.5132(3) 0.65857(16) 0.0330(16) Uani 1 1 d . . . . .
H40O H 0.5202 0.5434 0.6694 0.040 Uiso 1 1 calc R U . . .
H40P H 0.5362 0.4831 0.6723 0.040 Uiso 1 1 calc R U . . .
C26 C 0.4475(5) 0.7241(2) 0.52384(16) 0.0317(16) Uani 1 1 d . . . . .
H26A H 0.3789 0.7065 0.5212 0.048 Uiso 1 1 calc R U . . .
H26B H 0.4498 0.7539 0.5095 0.048 Uiso 1 1 calc R U . . .
H26C H 0.4553 0.7353 0.5463 0.048 Uiso 1 1 calc R U . . .
C102 C 0.1657(5) 0.8056(2) 0.62770(15) 0.0303(16) Uani 1 1 d . . . . .
H102 H 0.1153 0.8325 0.6297 0.036 Uiso 1 1 calc R U . . .
C302 C -0.0684(5) 0.7042(3) 0.66909(16) 0.0354(17) Uani 1 1 d . . . . .
H302 H -0.1215 0.7301 0.6693 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3406(5) 0.4190(2) 0.68415(17) 0.0350(17) Uani 1 1 d . . . . .
H37A H 0.3734 0.3856 0.6882 0.053 Uiso 1 1 calc R U . . .
H37B H 0.3889 0.4460 0.6915 0.053 Uiso 1 1 calc R U . . .
H37C H 0.3274 0.4230 0.6610 0.053 Uiso 1 1 calc R U . . .
C416 C 0.9310(5) 0.4485(3) 0.53622(15) 0.0325(16) Uani 1 1 d . . . . .
H41M H 0.9979 0.4602 0.5258 0.039 Uiso 1 1 calc R U . . .
H41N H 0.8709 0.4548 0.5212 0.039 Uiso 1 1 calc R U . . .
C404 C 0.9256(5) 0.3312(3) 0.60662(17) 0.0374(18) Uani 1 1 d . . . . .
H40Q H 0.9462 0.2976 0.6156 0.045 Uiso 1 1 calc R U . . .
H40R H 0.9916 0.3511 0.6026 0.045 Uiso 1 1 calc R U . . .
C401 C 0.7299(5) 0.4559(2) 0.69628(15) 0.0311(16) Uani 1 1 d . . . . .
H40S H 0.7566 0.4522 0.7186 0.037 Uiso 1 1 calc R U . . .
H40T H 0.6606 0.4379 0.6946 0.037 Uiso 1 1 calc R U . . .
C410 C 0.6494(5) 0.3565(2) 0.54661(17) 0.0346(17) Uani 1 1 d . . . . .
H41O H 0.5999 0.3474 0.5289 0.042 Uiso 1 1 calc R U . . .
H41P H 0.6480 0.3285 0.5627 0.042 Uiso 1 1 calc R U . . .
C44 C 0.7450(6) 0.7389(3) 0.79266(16) 0.044(2) Uani 1 1 d . . . . .
H44A H 0.6904 0.7192 0.8042 0.066 Uiso 1 1 calc R U . . .
H44B H 0.7744 0.7651 0.8070 0.066 Uiso 1 1 calc R U . . .
H44C H 0.8025 0.7161 0.7856 0.066 Uiso 1 1 calc R U . . .
C36 C 0.0849(5) 0.3424(3) 0.76305(17) 0.044(2) Uani 1 1 d . . . . .
H36A H 0.1243 0.3470 0.7833 0.066 Uiso 1 1 calc R U . . .
H36B H 0.1047 0.3097 0.7533 0.066 Uiso 1 1 calc R U . . .
H36C H 0.0079 0.3428 0.7674 0.066 Uiso 1 1 calc R U . . .
B1 B 0.0320(6) 0.7322(3) 0.61691(19) 0.0290(18) Uani 1 1 d . . . . .
H1 H -0.0227 0.7600 0.6157 0.035 Uiso 1 1 calc R U . . .


_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 2.402(5) . ?
Ce1 N2 2.419(5) . ?
Ce1 N4 2.424(5) . ?
Ce1 N3 2.453(5) . ?
Ce1 N30 2.651(5) . ?
Ce1 N10 2.668(5) . ?
Ce1 N20 2.676(5) . ?
K1 O42 2.782(4) . ?
K1 O41 2.792(4) . ?
K1 O45 2.797(4) . ?
K1 O44 2.837(4) . ?
K1 O46 2.837(4) . ?
K1 O43 2.858(4) . ?
K1 N40 2.979(5) . ?
K1 N47 3.055(5) . ?
O41 C413 1.404(7) . ?
O41 C414 1.430(7) . ?
O45 C408 1.426(7) . ?
O45 C407 1.426(7) . ?
O46 C410 1.398(7) . ?
O46 C409 1.418(7) . ?
O42 C416 1.409(7) . ?
O42 C415 1.412(7) . ?
O44 C404 1.416(7) . ?
O44 C403 1.420(7) . ?
O43 C401 1.411(7) . ?
O43 C402 1.425(7) . ?
O1 C41 1.367(7) . ?
O1 C44 1.394(7) . ?
N4 C15 1.376(7) . ?
N4 C12 1.391(7) . ?
N3 C7 1.358(7) . ?
N3 C10 1.368(7) . ?
N2 C6 1.368(7) . ?
N2 C3 1.381(7) . ?
N1 C17 1.374(7) . ?
N1 C1 1.374(7) . ?
N40 C412 1.463(7) . ?
N40 C400 1.467(8) . ?
N40 C406 1.479(7) . ?
N47 C417 1.438(8) . ?
N47 C405 1.470(8) . ?
N47 C411 1.478(7) . ?
N11 C102 1.340(7) . ?
N11 N10 1.372(6) . ?
N11 B1 1.542(9) . ?
N31 C302 1.350(7) . ?
N31 N30 1.391(6) . ?
N31 B1 1.531(8) . ?
N21 C202 1.349(7) . ?
N21 N20 1.364(6) . ?
N21 B1 1.539(9) . ?
N10 C100 1.343(7) . ?
N30 C300 1.329(8) . ?
N20 C200 1.330(7) . ?
C15 C16 1.416(8) . ?
C15 C14 1.429(8) . ?
C7 C8 1.425(8) . ?
C7 C6 1.429(8) . ?
C6 C5 1.418(8) . ?
C1 C2 1.412(8) . ?
C1 C19 1.439(7) . ?
C11 C10 1.407(8) . ?
C11 C12 1.417(8) . ?
C11 C29 1.509(8) . ?
C17 C16 1.422(8) . ?
C17 C18 1.460(8) . ?
C39 C38 1.382(8) . ?
C39 C40 1.397(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(8) . ?
C40 H40 0.9500 . ?
C10 C9 1.428(8) . ?
C41 C42 1.370(8) . ?
C9 C8 1.360(8) . ?
C9 H9 0.9500 . ?
C25 C24 1.387(8) . ?
C25 C20 1.409(8) . ?
C25 C28 1.504(8) . ?
C201 C202 1.386(9) . ?
C201 C200 1.402(8) . ?
C201 H201 0.9500 . ?
C13 C14 1.368(8) . ?
C13 C12 1.429(8) . ?
C13 H13 0.9500 . ?
C38 C43 1.395(8) . ?
C38 C16 1.487(8) . ?
C21 C22 1.386(8) . ?
C21 C20 1.392(8) . ?
C21 C26 1.511(8) . ?
C101 C100 1.380(8) . ?
C101 C102 1.385(8) . ?
C101 H101 0.9500 . ?
C34 C33 1.382(8) . ?
C34 C29 1.408(8) . ?
C34 C37 1.500(8) . ?
C20 C2 1.495(8) . ?
C29 C30 1.404(8) . ?
C19 C18 1.354(8) . ?
C19 H19 0.9500 . ?
C22 C23 1.384(8) . ?
C22 H22 0.9500 . ?
C4 C5 1.377(8) . ?
C4 C3 1.438(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C2 C3 1.411(8) . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C14 H14 0.9500 . ?
C30 C31 1.394(8) . ?
C30 C35 1.503(8) . ?
C23 C24 1.379(8) . ?
C23 C27 1.518(8) . ?
C31 C32 1.359(8) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C413 C412 1.508(8) . ?
C413 H41A 0.9900 . ?
C413 H41B 0.9900 . ?
C33 C32 1.397(9) . ?
C33 H33 0.9500 . ?
C412 H41C 0.9900 . ?
C412 H41D 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C100 H100 0.9500 . ?
C42 C43 1.381(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C400 C401 1.486(8) . ?
C400 H40A 0.9900 . ?
C400 H40B 0.9900 . ?
C300 C301 1.412(9) . ?
C300 H300 0.9500 . ?
C202 H202 0.9500 . ?
C407 C406 1.494(9) . ?
C407 H40C 0.9900 . ?
C407 H40D 0.9900 . ?
C200 H200 0.9500 . ?
C417 C416 1.505(9) . ?
C417 H41E 0.9900 . ?
C417 H41F 0.9900 . ?
C409 C408 1.475(8) . ?
C409 H40E 0.9900 . ?
C409 H40F 0.9900 . ?
C414 C415 1.502(9) . ?
C414 H41G 0.9900 . ?
C414 H41H 0.9900 . ?
C411 C410 1.510(8) . ?
C411 H41I 0.9900 . ?
C411 H41J 0.9900 . ?
C408 H40G 0.9900 . ?
C408 H40H 0.9900 . ?
C32 C36 1.492(8) . ?
C403 C402 1.486(9) . ?
C403 H40I 0.9900 . ?
C403 H40J 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C402 H40K 0.9900 . ?
C402 H40L 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C301 C302 1.368(9) . ?
C301 H301 0.9500 . ?
C405 C404 1.496(9) . ?
C405 H40M 0.9900 . ?
C405 H40N 0.9900 . ?
C406 H40O 0.9900 . ?
C406 H40P 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C102 H102 0.9500 . ?
C302 H302 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C404 H40Q 0.9900 . ?
C404 H40R 0.9900 . ?
C401 H40S 0.9900 . ?
C401 H40T 0.9900 . ?
C410 H41O 0.9900 . ?
C410 H41P 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 H1 1.0000 . ?

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 69.60(15) . . ?
N1 Ce1 N4 75.23(16) . . ?
N2 Ce1 N4 106.63(16) . . ?
N1 Ce1 N3 106.92(15) . . ?
N2 Ce1 N3 64.07(16) . . ?
N4 Ce1 N3 68.34(15) . . ?
N1 Ce1 N30 141.96(15) . . ?
N2 Ce1 N30 148.24(15) . . ?
N4 Ce1 N30 89.84(15) . . ?
N3 Ce1 N30 99.24(15) . . ?
N1 Ce1 N10 84.51(15) . . ?
N2 Ce1 N10 120.33(15) . . ?
N4 Ce1 N10 117.48(15) . . ?
N3 Ce1 N10 168.45(15) . . ?
N30 Ce1 N10 71.55(14) . . ?
N1 Ce1 N20 124.75(15) . . ?
N2 Ce1 N20 84.79(15) . . ?
N4 Ce1 N20 159.90(15) . . ?
N3 Ce1 N20 103.83(15) . . ?
N30 Ce1 N20 72.79(16) . . ?
N10 Ce1 N20 67.22(15) . . ?
O42 K1 O41 60.36(12) . . ?
O42 K1 O45 137.29(13) . . ?
O41 K1 O45 101.81(12) . . ?
O42 K1 O44 94.31(12) . . ?
O41 K1 O44 129.86(12) . . ?
O45 K1 O44 122.62(13) . . ?
O42 K1 O46 96.67(12) . . ?
O41 K1 O46 124.84(12) . . ?
O45 K1 O46 60.08(12) . . ?
O44 K1 O46 98.71(13) . . ?
O42 K1 O43 118.88(12) . . ?
O41 K1 O43 93.33(12) . . ?
O45 K1 O43 99.37(12) . . ?
O44 K1 O43 59.98(12) . . ?
O46 K1 O43 138.22(12) . . ?
O42 K1 N40 121.07(13) . . ?
O41 K1 N40 60.99(13) . . ?
O45 K1 N40 61.63(13) . . ?
O44 K1 N40 119.18(14) . . ?
O46 K1 N40 121.09(13) . . ?
O43 K1 N40 59.74(13) . . ?
O42 K1 N47 58.73(12) . . ?
O41 K1 N47 118.91(13) . . ?
O45 K1 N47 119.30(13) . . ?
O44 K1 N47 59.96(13) . . ?
O46 K1 N47 59.92(12) . . ?
O43 K1 N47 119.32(13) . . ?
N40 K1 N47 178.93(14) . . ?
C413 O41 C414 110.6(4) . . ?
C413 O41 K1 118.0(3) . . ?
C414 O41 K1 111.7(3) . . ?
C408 O45 C407 110.9(4) . . ?
C408 O45 K1 115.6(3) . . ?
C407 O45 K1 115.6(3) . . ?
C410 O46 C409 110.8(5) . . ?
C410 O46 K1 118.0(3) . . ?
C409 O46 K1 114.1(4) . . ?
C416 O42 C415 113.2(5) . . ?
C416 O42 K1 120.8(3) . . ?
C415 O42 K1 118.0(3) . . ?
C404 O44 C403 112.3(5) . . ?
C404 O44 K1 118.3(4) . . ?
C403 O44 K1 113.4(3) . . ?
C401 O43 C402 111.8(5) . . ?
C401 O43 K1 115.2(3) . . ?
C402 O43 K1 113.9(3) . . ?
C41 O1 C44 117.5(5) . . ?
C15 N4 C12 108.0(5) . . ?
C15 N4 Ce1 117.6(4) . . ?
C12 N4 Ce1 128.2(4) . . ?
C7 N3 C10 108.1(5) . . ?
C7 N3 Ce1 117.3(4) . . ?
C10 N3 Ce1 134.2(4) . . ?
C6 N2 C3 109.1(5) . . ?
C6 N2 Ce1 118.0(4) . . ?
C3 N2 Ce1 132.1(4) . . ?
C17 N1 C1 109.1(5) . . ?
C17 N1 Ce1 118.0(4) . . ?
C1 N1 Ce1 127.0(4) . . ?
C412 N40 C400 110.3(5) . . ?
C412 N40 C406 110.1(5) . . ?
C400 N40 C406 108.8(5) . . ?
C412 N40 K1 107.8(3) . . ?
C400 N40 K1 111.7(3) . . ?
C406 N40 K1 108.1(3) . . ?
C417 N47 C405 111.4(5) . . ?
C417 N47 C411 109.9(5) . . ?
C405 N47 C411 109.5(5) . . ?
C417 N47 K1 109.9(4) . . ?
C405 N47 K1 107.4(4) . . ?
C411 N47 K1 108.6(3) . . ?
C102 N11 N10 110.0(5) . . ?
C102 N11 B1 127.5(5) . . ?
N10 N11 B1 122.4(5) . . ?
C302 N31 N30 109.9(5) . . ?
C302 N31 B1 129.4(5) . . ?
N30 N31 B1 120.5(5) . . ?
C202 N21 N20 109.6(5) . . ?
C202 N21 B1 127.3(5) . . ?
N20 N21 B1 123.0(5) . . ?
C100 N10 N11 106.3(5) . . ?
C100 N10 Ce1 128.1(4) . . ?
N11 N10 Ce1 123.9(3) . . ?
C300 N30 N31 104.5(5) . . ?
C300 N30 Ce1 129.6(4) . . ?
N31 N30 Ce1 125.8(4) . . ?
C200 N20 N21 105.6(5) . . ?
C200 N20 Ce1 129.0(4) . . ?
N21 N20 Ce1 123.1(4) . . ?
N4 C15 C16 125.1(5) . . ?
N4 C15 C14 108.4(5) . . ?
C16 C15 C14 126.3(5) . . ?
N3 C7 C8 109.4(5) . . ?
N3 C7 C6 115.4(5) . . ?
C8 C7 C6 133.3(6) . . ?
N2 C6 C5 108.1(5) . . ?
N2 C6 C7 114.7(5) . . ?
C5 C6 C7 135.4(5) . . ?
N1 C1 C2 125.9(5) . . ?
N1 C1 C19 108.0(5) . . ?
C2 C1 C19 125.9(5) . . ?
C10 C11 C12 123.4(5) . . ?
C10 C11 C29 117.9(5) . . ?
C12 C11 C29 118.1(5) . . ?
N1 C17 C16 125.6(5) . . ?
N1 C17 C18 107.2(5) . . ?
C16 C17 C18 126.9(5) . . ?
C38 C39 C40 122.6(5) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C41 C40 C39 118.9(6) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
N3 C10 C11 121.7(5) . . ?
N3 C10 C9 107.7(5) . . ?
C11 C10 C9 129.0(5) . . ?
O1 C41 C42 115.4(5) . . ?
O1 C41 C40 124.6(6) . . ?
C42 C41 C40 120.0(5) . . ?
C8 C9 C10 108.2(5) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
C24 C25 C20 118.5(6) . . ?
C24 C25 C28 120.6(5) . . ?
C20 C25 C28 120.9(5) . . ?
C202 C201 C200 102.6(6) . . ?
C202 C201 H201 128.7 . . ?
C200 C201 H201 128.7 . . ?
C14 C13 C12 107.9(5) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
C39 C38 C43 116.6(5) . . ?
C39 C38 C16 123.3(5) . . ?
C43 C38 C16 120.1(5) . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 C26 119.9(6) . . ?
C20 C21 C26 119.1(5) . . ?
C100 C101 C102 105.9(5) . . ?
C100 C101 H101 127.0 . . ?
C102 C101 H101 127.0 . . ?
C15 C16 C17 126.2(5) . . ?
C15 C16 C38 118.8(5) . . ?
C17 C16 C38 114.7(5) . . ?
C33 C34 C29 119.9(6) . . ?
C33 C34 C37 119.4(5) . . ?
C29 C34 C37 120.7(5) . . ?
C21 C20 C25 118.9(6) . . ?
C21 C20 C2 120.6(5) . . ?
C25 C20 C2 120.4(5) . . ?
C30 C29 C34 118.5(5) . . ?
C30 C29 C11 121.7(5) . . ?
C34 C29 C11 119.8(5) . . ?
N4 C12 C11 125.0(5) . . ?
N4 C12 C13 107.9(5) . . ?
C11 C12 C13 126.7(5) . . ?
C18 C19 C1 108.0(5) . . ?
C18 C19 H19 126.0 . . ?
C1 C19 H19 126.0 . . ?
C23 C22 C21 120.3(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C5 C4 C3 107.2(5) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
C4 C5 C6 108.0(5) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
C3 C2 C1 123.5(5) . . ?
C3 C2 C20 118.6(5) . . ?
C1 C2 C20 117.5(5) . . ?
C9 C8 C7 106.3(5) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
C19 C18 C17 107.6(5) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
C13 C14 C15 107.6(5) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
C31 C30 C29 118.6(6) . . ?
C31 C30 C35 121.3(5) . . ?
C29 C30 C35 120.1(5) . . ?
N2 C3 C2 121.2(5) . . ?
N2 C3 C4 107.2(5) . . ?
C2 C3 C4 130.7(5) . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 C27 120.5(6) . . ?
C22 C23 C27 120.8(6) . . ?
C32 C31 C30 124.1(6) . . ?
C32 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
C23 C24 C25 122.6(6) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
O41 C413 C412 109.2(5) . . ?
O41 C413 H41A 109.8 . . ?
C412 C413 H41A 109.8 . . ?
O41 C413 H41B 109.8 . . ?
C412 C413 H41B 109.8 . . ?
H41A C413 H41B 108.3 . . ?
C34 C33 C32 122.3(6) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
N40 C412 C413 113.7(5) . . ?
N40 C412 H41C 108.8 . . ?
C413 C412 H41C 108.8 . . ?
N40 C412 H41D 108.8 . . ?
C413 C412 H41D 108.8 . . ?
H41C C412 H41D 107.7 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C100 C101 110.1(5) . . ?
N10 C100 H100 125.0 . . ?
C101 C100 H100 125.0 . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 121.3(6) . . ?
C42 C43 H43 119.4 . . ?
C38 C43 H43 119.4 . . ?
N40 C400 C401 113.7(5) . . ?
N40 C400 H40A 108.8 . . ?
C401 C400 H40A 108.8 . . ?
N40 C400 H40B 108.8 . . ?
C401 C400 H40B 108.8 . . ?
H40A C400 H40B 107.7 . . ?
N30 C300 C301 112.6(6) . . ?
N30 C300 H300 123.7 . . ?
C301 C300 H300 123.7 . . ?
N21 C202 C201 109.6(6) . . ?
N21 C202 H202 125.2 . . ?
C201 C202 H202 125.2 . . ?
O45 C407 C406 109.2(5) . . ?
O45 C407 H40C 109.8 . . ?
C406 C407 H40C 109.8 . . ?
O45 C407 H40D 109.8 . . ?
C406 C407 H40D 109.8 . . ?
H40C C407 H40D 108.3 . . ?
N20 C200 C201 112.5(6) . . ?
N20 C200 H200 123.8 . . ?
C201 C200 H200 123.8 . . ?
N47 C417 C416 114.1(5) . . ?
N47 C417 H41E 108.7 . . ?
C416 C417 H41E 108.7 . . ?
N47 C417 H41F 108.7 . . ?
C416 C417 H41F 108.7 . . ?
H41E C417 H41F 107.6 . . ?
O46 C409 C408 110.3(5) . . ?
O46 C409 H40E 109.6 . . ?
C408 C409 H40E 109.6 . . ?
O46 C409 H40F 109.6 . . ?
C408 C409 H40F 109.6 . . ?
H40E C409 H40F 108.1 . . ?
O41 C414 C415 108.9(5) . . ?
O41 C414 H41G 109.9 . . ?
C415 C414 H41G 109.9 . . ?
O41 C414 H41H 109.9 . . ?
C415 C414 H41H 109.9 . . ?
H41G C414 H41H 108.3 . . ?
N47 C411 C410 114.0(5) . . ?
N47 C411 H41I 108.8 . . ?
C410 C411 H41I 108.8 . . ?
N47 C411 H41J 108.8 . . ?
C410 C411 H41J 108.8 . . ?
H41I C411 H41J 107.6 . . ?
O45 C408 C409 109.6(5) . . ?
O45 C408 H40G 109.8 . . ?
C409 C408 H40G 109.8 . . ?
O45 C408 H40H 109.8 . . ?
C409 C408 H40H 109.8 . . ?
H40G C408 H40H 108.2 . . ?
C31 C32 C33 116.5(6) . . ?
C31 C32 C36 122.8(6) . . ?
C33 C32 C36 120.6(6) . . ?
O44 C403 C402 109.6(5) . . ?
O44 C403 H40I 109.7 . . ?
C402 C403 H40I 109.7 . . ?
O44 C403 H40J 109.7 . . ?
C402 C403 H40J 109.7 . . ?
H40I C403 H40J 108.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O43 C402 C403 108.9(5) . . ?
O43 C402 H40K 109.9 . . ?
C403 C402 H40K 109.9 . . ?
O43 C402 H40L 109.9 . . ?
C403 C402 H40L 109.9 . . ?
H40K C402 H40L 108.3 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O42 C415 C414 109.3(5) . . ?
O42 C415 H41K 109.8 . . ?
C414 C415 H41K 109.8 . . ?
O42 C415 H41L 109.8 . . ?
C414 C415 H41L 109.8 . . ?
H41K C415 H41L 108.3 . . ?
C302 C301 C300 103.4(6) . . ?
C302 C301 H301 128.3 . . ?
C300 C301 H301 128.3 . . ?
N47 C405 C404 113.7(5) . . ?
N47 C405 H40M 108.8 . . ?
C404 C405 H40M 108.8 . . ?
N47 C405 H40N 108.8 . . ?
C404 C405 H40N 108.8 . . ?
H40M C405 H40N 107.7 . . ?
N40 C406 C407 114.9(5) . . ?
N40 C406 H40O 108.5 . . ?
C407 C406 H40O 108.5 . . ?
N40 C406 H40P 108.5 . . ?
C407 C406 H40P 108.5 . . ?
H40O C406 H40P 107.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N11 C102 C101 107.7(6) . . ?
N11 C102 H102 126.2 . . ?
C101 C102 H102 126.2 . . ?
N31 C302 C301 109.6(6) . . ?
N31 C302 H302 125.2 . . ?
C301 C302 H302 125.2 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O42 C416 C417 108.4(5) . . ?
O42 C416 H41M 110.0 . . ?
C417 C416 H41M 110.0 . . ?
O42 C416 H41N 110.0 . . ?
C417 C416 H41N 110.0 . . ?
H41M C416 H41N 108.4 . . ?
O44 C404 C405 109.6(5) . . ?
O44 C404 H40Q 109.8 . . ?
C405 C404 H40Q 109.8 . . ?
O44 C404 H40R 109.8 . . ?
C405 C404 H40R 109.8 . . ?
H40Q C404 H40R 108.2 . . ?
O43 C401 C400 109.6(5) . . ?
O43 C401 H40S 109.7 . . ?
C400 C401 H40S 109.7 . . ?
O43 C401 H40T 109.7 . . ?
C400 C401 H40T 109.7 . . ?
H40S C401 H40T 108.2 . . ?
O46 C410 C411 109.8(5) . . ?
O46 C410 H41O 109.7 . . ?
C411 C410 H41O 109.7 . . ?
O46 C410 H41P 109.7 . . ?
C411 C410 H41P 109.7 . . ?
H41O C410 H41P 108.2 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N31 B1 N21 109.9(5) . . ?
N31 B1 N11 109.8(5) . . ?
N21 B1 N11 111.0(5) . . ?
N31 B1 H1 108.7 . . ?
N21 B1 H1 108.7 . . ?
N11 B1 H1 108.7 . . ?

_refine_diff_density_max         1.281
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1482208'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H94 B2 Ce2 K2 N20 O2'
_chemical_formula_weight         2060.07

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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1309(5)
_cell_length_b                   13.3627(6)
_cell_length_c                   19.9803(8)
_cell_angle_alpha                107.040(2)
_cell_angle_beta                 103.868(2)
_cell_angle_gamma                97.317(2)
_cell_volume                     2695.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7809
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      25.39

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1050
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.966
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33820
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.115
_diffrn_reflns_theta_max         25.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9860
_reflns_number_gt                7809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_cell_refinement       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9860
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.24931(2) 0.57424(2) 0.22074(2) 0.02124(9) Uani 1 1 d . . . . .
K1 K 0.57549(8) 0.54691(8) 0.27251(5) 0.0314(2) Uani 1 1 d . . . . .
N2 N 0.4405(3) 0.6728(2) 0.20714(18) 0.0204(7) Uani 1 1 d . . . . .
N4 N 0.3232(3) 0.4364(3) 0.26737(18) 0.0211(7) Uani 1 1 d . . . . .
N30 N 0.0246(3) 0.4539(3) 0.18941(18) 0.0258(8) Uani 1 1 d . . . . .
N31 N -0.0856(3) 0.4824(3) 0.16194(18) 0.0276(8) Uani 1 1 d . . . . .
N21 N -0.0201(3) 0.6141(3) 0.10105(19) 0.0290(8) Uani 1 1 d . . . . .
N20 N 0.1082(3) 0.6175(3) 0.11316(18) 0.0276(8) Uani 1 1 d . . . . .
N1 N 0.4087(3) 0.6640(2) 0.33809(17) 0.0198(7) Uani 1 1 d . . . . .
N11 N -0.0251(3) 0.6818(3) 0.23238(18) 0.0285(8) Uani 1 1 d . . . . .
N10 N 0.0980(3) 0.6915(3) 0.27254(18) 0.0267(8) Uani 1 1 d . . . . .
N3 N 0.3654(3) 0.4677(2) 0.14387(17) 0.0212(7) Uani 1 1 d . . . . .
C11 C 0.3353(4) 0.2924(3) 0.1591(2) 0.0220(9) Uani 1 1 d . . . . .
C3 C 0.5168(4) 0.7723(3) 0.2473(2) 0.0195(9) Uani 1 1 d . . . . .
C16 C 0.3303(3) 0.5368(3) 0.3949(2) 0.0195(9) Uani 1 1 d . . . . .
C12 C 0.3151(4) 0.3302(3) 0.2283(2) 0.0211(9) Uani 1 1 d . . . . .
C18 C 0.4144(4) 0.7410(3) 0.4582(2) 0.0226(9) Uani 1 1 d . . . . .
H18 H 0.4013 0.7497 0.5047 0.027 Uiso 1 1 calc R U . . .
C2 C 0.5228(4) 0.8235(3) 0.3217(2) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.4802(4) 0.4389(3) 0.0627(2) 0.0259(10) Uani 1 1 d . . . . .
H8 H 0.5309 0.4513 0.0326 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5971(4) 0.7992(3) 0.2064(2) 0.0239(9) Uani 1 1 d . . . . .
H4 H 0.6556 0.8650 0.2197 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4776(4) 0.6316(3) 0.1452(2) 0.0201(9) Uani 1 1 d . . . . .
C20 C 0.6090(4) 0.9309(3) 0.3605(2) 0.0229(9) Uani 1 1 d . . . . .
C29 C 0.3411(4) 0.1769(3) 0.1273(2) 0.0254(9) Uani 1 1 d . . . . .
C34 C 0.4538(4) 0.1433(3) 0.1479(2) 0.0245(9) Uani 1 1 d . . . . .
C9 C 0.4347(4) 0.3416(3) 0.0674(2) 0.0270(10) Uani 1 1 d . . . . .
H9 H 0.4461 0.2740 0.0401 0.032 Uiso 1 1 calc R U . . .
C1 C 0.4670(4) 0.7721(3) 0.3625(2) 0.0199(9) Uani 1 1 d . . . . .
C300 C -0.0084(4) 0.3540(3) 0.1888(2) 0.0288(10) Uani 1 1 d . . . . .
H300 H 0.0492 0.3140 0.2058 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4693(4) 0.8194(3) 0.4370(2) 0.0231(9) Uani 1 1 d . . . . .
H19 H 0.5030 0.8924 0.4666 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4375(4) 0.5178(3) 0.1112(2) 0.0237(9) Uani 1 1 d . . . . .
C5 C 0.5738(4) 0.7111(3) 0.1433(2) 0.0236(9) Uani 1 1 d . . . . .
H5 H 0.6145 0.7050 0.1060 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3124(3) 0.4416(3) 0.3362(2) 0.0193(9) Uani 1 1 d . . . . .
C24 C 0.6592(4) 1.1206(3) 0.3809(2) 0.0301(10) Uani 1 1 d . . . . .
H24 H 0.6361 1.1819 0.3710 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3797(3) 0.6418(3) 0.3962(2) 0.0198(9) Uani 1 1 d . . . . .
C13 C 0.2946(3) 0.2665(3) 0.2724(2) 0.0236(9) Uani 1 1 d . . . . .
H13 H 0.2847 0.1909 0.2583 0.028 Uiso 1 1 calc R U . . .
C100 C 0.1201(4) 0.7747(3) 0.3327(2) 0.0310(10) Uani 1 1 d . . . . .
H100 H 0.1984 0.8008 0.3704 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3672(4) 0.3603(3) 0.1206(2) 0.0225(9) Uani 1 1 d . . . . .
C25 C 0.5739(4) 1.0220(3) 0.3458(2) 0.0255(9) Uani 1 1 d . . . . .
C21 C 0.7274(4) 0.9412(3) 0.4100(2) 0.0285(10) Uani 1 1 d . . . . .
C101 C 0.0129(4) 0.8194(4) 0.3335(2) 0.0389(12) Uani 1 1 d . . . . .
H101 H 0.0035 0.8786 0.3706 0.047 Uiso 1 1 calc R U . . .
C202 C -0.0672(4) 0.6297(4) 0.0376(2) 0.0333(11) Uani 1 1 d . . . . .
H202 H -0.1534 0.6300 0.0171 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7761(4) 1.1325(3) 0.4295(2) 0.0313(10) Uani 1 1 d . . . . .
C14 C 0.2917(4) 0.3325(3) 0.3380(2) 0.0240(9) Uani 1 1 d . . . . .
H14 H 0.2786 0.3115 0.3777 0.029 Uiso 1 1 calc R U . . .
C102 C -0.0746(4) 0.7588(4) 0.2691(2) 0.0366(11) Uani 1 1 d . . . . .
H102 H -0.1579 0.7693 0.2527 0.044 Uiso 1 1 calc R U . . .
C301 C -0.1387(4) 0.3165(4) 0.1599(3) 0.0410(12) Uani 1 1 d . . . . .
H301 H -0.1863 0.2480 0.1528 0.049 Uiso 1 1 calc R U . . .
C201 C 0.0286(4) 0.6452(4) 0.0067(2) 0.0352(11) Uani 1 1 d . . . . .
H201 H 0.0230 0.6588 -0.0379 0.042 Uiso 1 1 calc R U . . .
C200 C 0.1362(4) 0.6362(3) 0.0559(2) 0.0315(10) Uani 1 1 d . . . . .
H200 H 0.2183 0.6425 0.0495 0.038 Uiso 1 1 calc R U . . .
C302 C -0.1832(4) 0.4000(4) 0.1440(2) 0.0366(11) Uani 1 1 d . . . . .
H302 H -0.2696 0.3997 0.1235 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3588(4) -0.0352(3) 0.0606(2) 0.0323(11) Uani 1 1 d . . . . .
C22 C 0.8079(4) 1.0418(3) 0.4440(3) 0.0327(11) Uani 1 1 d . . . . .
H22 H 0.8869 1.0488 0.4782 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4469(4) 1.0139(4) 0.2956(3) 0.0382(12) Uani 1 1 d . . . . .
H28A H 0.4290 1.0857 0.3030 0.057 Uiso 1 1 calc R U . . .
H28B H 0.3819 0.9694 0.3063 0.057 Uiso 1 1 calc R U . . .
H28C H 0.4464 0.9814 0.2448 0.057 Uiso 1 1 calc R U . . .
C33 C 0.4602(4) 0.0376(3) 0.1145(2) 0.0302(10) Uani 1 1 d . . . . .
H33 H 0.5368 0.0149 0.1293 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2380(4) 0.1050(4) 0.0738(3) 0.0444(13) Uani 1 1 d . . . . .
C26 C 0.7687(4) 0.8458(4) 0.4263(3) 0.0379(12) Uani 1 1 d . . . . .
H26A H 0.7120 0.8166 0.4499 0.057 Uiso 1 1 calc R U . . .
H26B H 0.8555 0.8677 0.4590 0.057 Uiso 1 1 calc R U . . .
H26C H 0.7654 0.7908 0.3805 0.057 Uiso 1 1 calc R U . . .
C37 C 0.5670(4) 0.2199(4) 0.2062(3) 0.0403(12) Uani 1 1 d . . . . .
H37A H 0.6364 0.1825 0.2146 0.061 Uiso 1 1 calc R U . . .
H37B H 0.5445 0.2475 0.2517 0.061 Uiso 1 1 calc R U . . .
H37C H 0.5938 0.2796 0.1902 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8638(5) 1.2410(4) 0.4673(3) 0.0460(13) Uani 1 1 d . . . . .
H27A H 0.8511 1.2844 0.4353 0.069 Uiso 1 1 calc R U . . .
H27B H 0.9517 1.2324 0.4783 0.069 Uiso 1 1 calc R U . . .
H27C H 0.8455 1.2768 0.5130 0.069 Uiso 1 1 calc R U . . .
B1 B -0.0861(4) 0.5957(4) 0.1579(2) 0.0230(10) Uani 1 1 d . . . . .
H1 H -0.1764 0.6012 0.1410 0.028 Uiso 1 1 calc R U . . .
C36 C 0.3698(5) -0.1476(4) 0.0231(3) 0.0434(13) Uani 1 1 d . . . . .
H36A H 0.2849 -0.1937 -0.0001 0.065 Uiso 1 1 calc R U . . .
H36B H 0.4184 -0.1746 0.0592 0.065 Uiso 1 1 calc R U . . .
H36C H 0.4130 -0.1477 -0.0142 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2477(5) -0.0005(4) 0.0416(3) 0.0517(15) Uani 1 1 d . . . . .
H31 H 0.1759 -0.0499 0.0056 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1140(5) 0.1395(5) 0.0515(4) 0.102(3) Uani 1 1 d . . . . .
H35A H 0.0645 0.1327 0.0850 0.152 Uiso 1 1 calc R U . . .
H35B H 0.0658 0.0939 0.0015 0.152 Uiso 1 1 calc R U . . .
H35C H 0.1316 0.2143 0.0535 0.152 Uiso 1 1 calc R U . . .
C38 C 0.3033(4) 0.5258(3) 0.4621(2) 0.0201(9) Uani 1 1 d . . . . .
C40 C 0.1559(4) 0.4616(3) 0.5206(2) 0.0247(9) Uani 1 1 d . . . . .
H40 H 0.0748 0.4233 0.5163 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1862(4) 0.4715(3) 0.4587(2) 0.0233(9) Uani 1 1 d . . . . .
H39 H 0.1241 0.4398 0.4124 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3924(4) 0.5691(3) 0.5309(2) 0.0221(9) Uani 1 1 d . . . . .
H43 H 0.4748 0.6048 0.5352 0.027 Uiso 1 1 calc R U . . .
O1 O 0.2259(2) 0.5050(2) 0.65336(15) 0.0276(7) Uani 1 1 d . . . . .
C42 C 0.3639(4) 0.5612(3) 0.5931(2) 0.0220(9) Uani 1 1 d . . . . .
H42 H 0.4262 0.5923 0.6394 0.026 Uiso 1 1 calc R U . . .
C41 C 0.2452(4) 0.5081(3) 0.5883(2) 0.0228(9) Uani 1 1 d . . . . .
C44 C 0.1005(4) 0.4592(5) 0.6517(3) 0.0478(14) Uani 1 1 d . . . . .
H44A H 0.0397 0.4967 0.6306 0.072 Uiso 1 1 calc R U . . .
H44B H 0.0983 0.4665 0.7016 0.072 Uiso 1 1 calc R U . . .
H44C H 0.0780 0.3831 0.6217 0.072 Uiso 1 1 calc R U . . .


_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 2.429(3) . ?
Ce1 N4 2.442(3) . ?
Ce1 N2 2.472(3) . ?
Ce1 N3 2.489(3) . ?
Ce1 N20 2.600(3) . ?
Ce1 N30 2.621(3) . ?
Ce1 N10 2.630(3) . ?
Ce1 K1 3.6255(9) . ?
K1 O1 2.643(3) 2_666 ?
K1 N2 2.790(3) . ?
K1 N3 2.844(3) . ?
K1 N1 2.884(3) . ?
K1 N4 2.965(3) . ?
K1 C6 3.100(4) . ?
K1 C7 3.104(4) . ?
K1 C3 3.315(4) . ?
K1 C41 3.342(4) 2_666 ?
K1 C42 3.376(4) 2_666 ?
K1 C10 3.395(4) . ?
N2 C3 1.376(5) . ?
N2 C6 1.382(5) . ?
N4 C12 1.384(5) . ?
N4 C15 1.392(5) . ?
N30 C300 1.334(5) . ?
N30 N31 1.368(4) . ?
N31 C302 1.341(5) . ?
N31 B1 1.540(6) . ?
N21 C202 1.337(5) . ?
N21 N20 1.383(5) . ?
N21 B1 1.553(6) . ?
N20 C200 1.336(5) . ?
N1 C17 1.378(5) . ?
N1 C1 1.393(5) . ?
N11 C102 1.340(5) . ?
N11 N10 1.380(4) . ?
N11 B1 1.521(6) . ?
N10 C100 1.322(5) . ?
N3 C7 1.374(5) . ?
N3 C10 1.377(5) . ?
C11 C12 1.410(6) . ?
C11 C10 1.414(5) . ?
C11 C29 1.504(5) . ?
C3 C2 1.425(6) . ?
C3 C4 1.427(5) . ?
C16 C15 1.408(5) . ?
C16 C17 1.431(5) . ?
C16 C38 1.488(5) . ?
C12 C13 1.428(5) . ?
C18 C19 1.368(5) . ?
C18 C17 1.456(6) . ?
C18 H18 0.9500 . ?
C2 C1 1.409(5) . ?
C2 C20 1.490(5) . ?
C8 C9 1.372(6) . ?
C8 C7 1.425(6) . ?
C8 H8 0.9500 . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C6 C5 1.425(5) . ?
C6 C7 1.431(5) . ?
C20 C21 1.408(6) . ?
C20 C25 1.412(5) . ?
C29 C30 1.382(6) . ?
C29 C34 1.397(5) . ?
C34 C33 1.394(6) . ?
C34 C37 1.503(6) . ?
C9 C10 1.425(6) . ?
C9 H9 0.9500 . ?
C1 C19 1.429(5) . ?
C300 C301 1.390(6) . ?
C300 H300 0.9500 . ?
C19 H19 0.9500 . ?
C5 H5 0.9500 . ?
C15 C14 1.459(5) . ?
C24 C23 1.382(6) . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C13 C14 1.359(6) . ?
C13 H13 0.9500 . ?
C100 C101 1.403(6) . ?
C100 H100 0.9500 . ?
C25 C28 1.494(6) . ?
C21 C22 1.392(6) . ?
C21 C26 1.505(6) . ?
C101 C102 1.358(6) . ?
C101 H101 0.9500 . ?
C202 C201 1.377(6) . ?
C202 H202 0.9500 . ?
C23 C22 1.395(6) . ?
C23 C27 1.506(6) . ?
C14 H14 0.9500 . ?
C102 H102 0.9500 . ?
C301 C302 1.364(6) . ?
C301 H301 0.9500 . ?
C201 C200 1.400(6) . ?
C201 H201 0.9500 . ?
C200 H200 0.9500 . ?
C302 H302 0.9500 . ?
C32 C33 1.380(6) . ?
C32 C31 1.383(6) . ?
C32 C36 1.504(6) . ?
C22 H22 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C33 H33 0.9500 . ?
C30 C31 1.399(6) . ?
C30 C35 1.518(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
B1 H1 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C31 H31 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C38 C39 1.384(5) . ?
C38 C43 1.394(5) . ?
C40 C41 1.382(6) . ?
C40 C39 1.396(5) . ?
C40 H40 0.9500 . ?
C39 H39 0.9500 . ?
C43 C42 1.384(5) . ?
C43 H43 0.9500 . ?
O1 C41 1.379(5) . ?
O1 C44 1.439(5) . ?
O1 K1 2.643(3) 2_666 ?
C42 C41 1.385(5) . ?
C42 K1 3.376(4) 2_666 ?
C42 H42 0.9500 . ?
C41 K1 3.342(4) 2_666 ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 N4 72.29(10) . . ?
N1 Ce1 N2 68.43(10) . . ?
N4 Ce1 N2 104.34(10) . . ?
N1 Ce1 N3 103.84(11) . . ?
N4 Ce1 N3 67.96(10) . . ?
N2 Ce1 N3 62.83(10) . . ?
N1 Ce1 N20 140.43(10) . . ?
N4 Ce1 N20 147.10(11) . . ?
N2 Ce1 N20 90.19(10) . . ?
N3 Ce1 N20 94.25(10) . . ?
N1 Ce1 N30 130.01(10) . . ?
N4 Ce1 N30 83.84(10) . . ?
N2 Ce1 N30 161.55(11) . . ?
N3 Ce1 N30 106.77(10) . . ?
N20 Ce1 N30 74.90(10) . . ?
N1 Ce1 N10 87.43(10) . . ?
N4 Ce1 N10 123.69(10) . . ?
N2 Ce1 N10 116.07(10) . . ?
N3 Ce1 N10 166.41(10) . . ?
N20 Ce1 N10 72.16(10) . . ?
N30 Ce1 N10 70.14(11) . . ?
N1 Ce1 K1 52.47(8) . . ?
N4 Ce1 K1 54.38(7) . . ?
N2 Ce1 K1 50.21(7) . . ?
N3 Ce1 K1 51.43(7) . . ?
N20 Ce1 K1 134.62(8) . . ?
N30 Ce1 K1 136.81(7) . . ?
N10 Ce1 K1 139.64(8) . . ?
O1 K1 N2 157.23(10) 2_666 . ?
O1 K1 N3 143.24(10) 2_666 . ?
N2 K1 N3 54.63(9) . . ?
O1 K1 N1 124.36(9) 2_666 . ?
N2 K1 N1 58.10(9) . . ?
N3 K1 N1 85.05(9) . . ?
O1 K1 N4 116.51(9) 2_666 . ?
N2 K1 N4 84.74(9) . . ?
N3 K1 N4 56.59(9) . . ?
N1 K1 N4 58.82(9) . . ?
O1 K1 C6 144.24(10) 2_666 . ?
N2 K1 C6 26.47(9) . . ?
N3 K1 C6 46.72(9) . . ?
N1 K1 C6 84.30(9) . . ?
N4 K1 C6 95.97(10) . . ?
O1 K1 C7 138.66(10) 2_666 . ?
N2 K1 C7 46.91(10) . . ?
N3 K1 C7 26.24(9) . . ?
N1 K1 C7 96.99(10) . . ?
N4 K1 C7 82.65(10) . . ?
C6 K1 C7 26.67(10) . . ?
O1 K1 C3 134.09(10) 2_666 . ?
N2 K1 C3 24.15(9) . . ?
N3 K1 C3 78.55(9) . . ?
N1 K1 C3 57.30(9) . . ?
N4 K1 C3 102.28(9) . . ?
C6 K1 C3 40.64(10) . . ?
C7 K1 C3 66.45(10) . . ?
O1 K1 C41 23.08(9) 2_666 2_666 ?
N2 K1 C41 155.17(10) . 2_666 ?
N3 K1 C41 146.10(10) . 2_666 ?
N1 K1 C41 102.98(9) . 2_666 ?
N4 K1 C41 99.22(9) . 2_666 ?
C6 K1 C41 164.79(10) . 2_666 ?
C7 K1 C41 157.71(11) . 2_666 ?
C3 K1 C41 133.56(10) . 2_666 ?
O1 K1 C42 43.77(9) 2_666 2_666 ?
N2 K1 C42 148.92(10) . 2_666 ?
N3 K1 C42 125.83(10) . 2_666 ?
N1 K1 C42 90.97(9) . 2_666 ?
N4 K1 C42 75.45(9) . 2_666 ?
C6 K1 C42 171.41(10) . 2_666 ?
C7 K1 C42 148.36(11) . 2_666 ?
C3 K1 C42 140.25(10) . 2_666 ?
C41 K1 C42 23.78(9) 2_666 2_666 ?
O1 K1 C10 120.09(9) 2_666 . ?
N2 K1 C10 77.83(9) . . ?
N3 K1 C10 23.44(9) . . ?
N1 K1 C10 101.66(9) . . ?
N4 K1 C10 55.61(9) . . ?
C6 K1 C10 65.55(10) . . ?
C7 K1 C10 39.76(10) . . ?
C3 K1 C10 101.42(9) . . ?
C41 K1 C10 124.60(10) 2_666 . ?
C42 K1 C10 108.64(10) 2_666 . ?
O1 K1 Ce1 156.21(6) 2_666 . ?
N2 K1 Ce1 42.90(6) . . ?
N3 K1 Ce1 43.18(6) . . ?
N1 K1 Ce1 41.92(6) . . ?
N4 K1 Ce1 42.01(6) . . ?
C6 K1 Ce1 59.49(7) . . ?
C7 K1 Ce1 59.56(8) . . ?
C3 K1 Ce1 61.23(7) . . ?
C41 K1 Ce1 134.08(7) 2_666 . ?
C42 K1 Ce1 112.44(7) 2_666 . ?
C10 K1 Ce1 61.08(7) . . ?
C3 N2 C6 108.4(3) . . ?
C3 N2 Ce1 132.1(2) . . ?
C6 N2 Ce1 119.1(2) . . ?
C3 N2 K1 99.8(2) . . ?
C6 N2 K1 89.4(2) . . ?
Ce1 N2 K1 86.89(9) . . ?
C12 N4 C15 107.7(3) . . ?
C12 N4 Ce1 128.0(2) . . ?
C15 N4 Ce1 116.2(2) . . ?
C12 N4 K1 104.1(2) . . ?
C15 N4 K1 113.0(2) . . ?
Ce1 N4 K1 83.61(9) . . ?
C300 N30 N31 106.1(3) . . ?
C300 N30 Ce1 130.3(3) . . ?
N31 N30 Ce1 123.3(2) . . ?
C302 N31 N30 109.2(3) . . ?
C302 N31 B1 129.5(4) . . ?
N30 N31 B1 121.2(3) . . ?
C202 N21 N20 109.5(3) . . ?
C202 N21 B1 130.3(4) . . ?
N20 N21 B1 120.2(3) . . ?
C200 N20 N21 105.8(3) . . ?
C200 N20 Ce1 129.8(3) . . ?
N21 N20 Ce1 124.2(2) . . ?
C17 N1 C1 107.6(3) . . ?
C17 N1 Ce1 114.6(2) . . ?
C1 N1 Ce1 123.5(2) . . ?
C17 N1 K1 117.8(2) . . ?
C1 N1 K1 106.5(2) . . ?
Ce1 N1 K1 85.61(10) . . ?
C102 N11 N10 109.2(3) . . ?
C102 N11 B1 128.7(4) . . ?
N10 N11 B1 122.1(3) . . ?
C100 N10 N11 105.9(3) . . ?
C100 N10 Ce1 131.3(3) . . ?
N11 N10 Ce1 122.4(2) . . ?
C7 N3 C10 108.1(3) . . ?
C7 N3 Ce1 118.8(2) . . ?
C10 N3 Ce1 133.0(3) . . ?
C7 N3 K1 87.5(2) . . ?
C10 N3 K1 101.4(2) . . ?
Ce1 N3 K1 85.39(10) . . ?
C12 C11 C10 123.4(4) . . ?
C12 C11 C29 119.9(3) . . ?
C10 C11 C29 116.2(4) . . ?
N2 C3 C2 121.3(3) . . ?
N2 C3 C4 108.4(3) . . ?
C2 C3 C4 129.4(4) . . ?
N2 C3 K1 56.02(17) . . ?
C2 C3 K1 94.0(2) . . ?
C4 C3 K1 106.6(2) . . ?
C15 C16 C17 124.9(3) . . ?
C15 C16 C38 117.0(3) . . ?
C17 C16 C38 118.0(3) . . ?
N4 C12 C11 125.4(3) . . ?
N4 C12 C13 108.8(3) . . ?
C11 C12 C13 125.5(4) . . ?
C19 C18 C17 107.1(3) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
C1 C2 C3 123.4(4) . . ?
C1 C2 C20 118.8(4) . . ?
C3 C2 C20 117.1(3) . . ?
C9 C8 C7 107.3(4) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
C5 C4 C3 107.3(3) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
N2 C6 C5 108.5(3) . . ?
N2 C6 C7 114.4(3) . . ?
C5 C6 C7 134.7(4) . . ?
N2 C6 K1 64.15(19) . . ?
C5 C6 K1 110.9(2) . . ?
C7 C6 K1 76.8(2) . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 C2 120.0(3) . . ?
C25 C20 C2 120.1(4) . . ?
C30 C29 C34 119.6(4) . . ?
C30 C29 C11 120.3(4) . . ?
C34 C29 C11 120.0(4) . . ?
C33 C34 C29 119.4(4) . . ?
C33 C34 C37 120.2(4) . . ?
C29 C34 C37 120.5(4) . . ?
C8 C9 C10 107.6(4) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
N1 C1 C2 125.1(4) . . ?
N1 C1 C19 108.9(3) . . ?
C2 C1 C19 125.9(4) . . ?
N30 C300 C301 110.7(4) . . ?
N30 C300 H300 124.6 . . ?
C301 C300 H300 124.6 . . ?
C18 C19 C1 107.8(4) . . ?
C18 C19 H19 126.1 . . ?
C1 C19 H19 126.1 . . ?
N3 C7 C8 108.6(3) . . ?
N3 C7 C6 115.2(4) . . ?
C8 C7 C6 133.9(4) . . ?
N3 C7 K1 66.2(2) . . ?
C8 C7 K1 110.2(2) . . ?
C6 C7 K1 76.5(2) . . ?
C4 C5 C6 107.1(3) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 H5 126.4 . . ?
N4 C15 C16 125.1(3) . . ?
N4 C15 C14 107.8(3) . . ?
C16 C15 C14 126.9(3) . . ?
C23 C24 C25 122.7(4) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
N1 C17 C16 124.3(3) . . ?
N1 C17 C18 108.5(3) . . ?
C16 C17 C18 127.1(3) . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
N10 C100 C101 111.1(4) . . ?
N10 C100 H100 124.5 . . ?
C101 C100 H100 124.5 . . ?
N3 C10 C11 121.9(4) . . ?
N3 C10 C9 108.2(3) . . ?
C11 C10 C9 127.9(4) . . ?
N3 C10 K1 55.21(19) . . ?
C11 C10 K1 93.5(2) . . ?
C9 C10 K1 104.7(3) . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 C28 120.6(4) . . ?
C20 C25 C28 120.9(4) . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 C26 119.5(4) . . ?
C20 C21 C26 121.4(4) . . ?
C102 C101 C100 104.4(4) . . ?
C102 C101 H101 127.8 . . ?
C100 C101 H101 127.8 . . ?
N21 C202 C201 109.5(4) . . ?
N21 C202 H202 125.3 . . ?
C201 C202 H202 125.3 . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 C27 120.7(4) . . ?
C22 C23 C27 121.4(4) . . ?
C13 C14 C15 107.2(3) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N11 C102 C101 109.5(4) . . ?
N11 C102 H102 125.3 . . ?
C101 C102 H102 125.3 . . ?
C302 C301 C300 104.7(4) . . ?
C302 C301 H301 127.7 . . ?
C300 C301 H301 127.7 . . ?
C202 C201 C200 104.2(4) . . ?
C202 C201 H201 127.9 . . ?
C200 C201 H201 127.9 . . ?
N20 C200 C201 111.2(4) . . ?
N20 C200 H200 124.4 . . ?
C201 C200 H200 124.4 . . ?
N31 C302 C301 109.2(4) . . ?
N31 C302 H302 125.4 . . ?
C301 C302 H302 125.4 . . ?
C33 C32 C31 117.6(4) . . ?
C33 C32 C36 121.0(4) . . ?
C31 C32 C36 121.4(4) . . ?
C21 C22 C23 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C33 C34 122.0(4) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 C35 120.3(4) . . ?
C31 C30 C35 120.1(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N11 B1 N31 111.9(3) . . ?
N11 B1 N21 110.8(3) . . ?
N31 B1 N21 110.6(3) . . ?
N11 B1 H1 107.8 . . ?
N31 B1 H1 107.8 . . ?
N21 B1 H1 107.8 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C31 C30 121.9(5) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C38 C43 116.8(4) . . ?
C39 C38 C16 120.7(4) . . ?
C43 C38 C16 122.5(3) . . ?
C41 C40 C39 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C38 C39 C40 122.5(4) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C42 C43 C38 121.6(4) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
C41 O1 C44 117.8(3) . . ?
C41 O1 K1 108.2(2) . 2_666 ?
C44 O1 K1 119.8(2) . 2_666 ?
C43 C42 C41 120.4(4) . . ?
C43 C42 K1 145.2(3) . 2_666 ?
C41 C42 K1 76.7(2) . 2_666 ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
K1 C42 H42 53.5 2_666 . ?
O1 C41 C40 124.5(3) . . ?
O1 C41 C42 116.0(4) . . ?
C40 C41 C42 119.5(4) . . ?
O1 C41 K1 48.68(17) . 2_666 ?
C40 C41 K1 143.2(3) . 2_666 ?
C42 C41 K1 79.5(2) . 2_666 ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         1.551
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.105

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 0.007 0.031 0.248 246 48 ' '
2 -0.008 -0.031 0.752 245 48 ' '
3 0.352 0.336 0.512 6 0 ' '
4 0.648 0.664 0.488 6 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1482209'
_audit_update_record             
;
2016-05-27 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H58 Ce N4 Na O2'
_chemical_formula_weight         1030.21

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.2049(3)
_cell_length_b                   28.2049(3)
_cell_length_c                   26.1852(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20830.8(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9085
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             8496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.928
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            154079
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.567
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12429
_reflns_number_gt                9085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+48.2958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12429
_refine_ls_number_parameters     620
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C44 C 0.01978(16) 0.4654(2) 0.2741(2) 0.0639(14) Uani 1 1 d . . . . .
H44A H 0.0232 0.4978 0.2636 0.096 Uiso 1 1 calc R U . . .
H44B H -0.0132 0.4583 0.2790 0.096 Uiso 1 1 calc R U . . .
H44C H 0.0326 0.4449 0.2483 0.096 Uiso 1 1 calc R U . . .
C41 C 0.09216(13) 0.46974(15) 0.32047(17) 0.0392(9) Uani 1 1 d . . . . .
C32 C 0.31561(19) 0.75120(17) 0.1698(2) 0.0612(14) Uani 1 1 d . . . . .
C27 C 0.4184(3) 0.25632(19) 0.5117(3) 0.086(2) Uani 1 1 d . . . . .
H27A H 0.3976 0.2318 0.4997 0.129 Uiso 1 1 calc R U . . .
H27B H 0.4124 0.2621 0.5473 0.129 Uiso 1 1 calc R U . . .
H27C H 0.4507 0.2465 0.5073 0.129 Uiso 1 1 calc R U . . .
C26 C 0.4082(2) 0.34107(19) 0.3434(2) 0.0639(14) Uani 1 1 d . . . . .
H26A H 0.3771 0.3464 0.3299 0.096 Uiso 1 1 calc R U . . .
H26B H 0.4194 0.3105 0.3327 0.096 Uiso 1 1 calc R U . . .
H26C H 0.4294 0.3652 0.3312 0.096 Uiso 1 1 calc R U . . .
C1 C 0.33616(13) 0.43817(13) 0.38624(14) 0.0302(8) Uani 1 1 d . . . . .
C17 C 0.27001(12) 0.47281(13) 0.35619(13) 0.0281(7) Uani 1 1 d . . . . .
C19 C 0.29825(14) 0.40453(14) 0.39012(15) 0.0342(8) Uani 1 1 d . . . . .
H19 H 0.3005 0.3739 0.4031 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3029(3) 0.7914(2) 0.1332(3) 0.091(2) Uani 1 1 d . . . . .
H36A H 0.3043 0.8211 0.1510 0.137 Uiso 1 1 calc R U . . .
H36B H 0.2714 0.7866 0.1202 0.137 Uiso 1 1 calc R U . . .
H36C H 0.3250 0.7918 0.1053 0.137 Uiso 1 1 calc R U . . .
C18 C 0.25812(13) 0.42563(14) 0.37135(15) 0.0322(8) Uani 1 1 d . . . . .
H18 H 0.2283 0.4117 0.3689 0.039 Uiso 1 1 calc R U . . .
C15 C 0.25498(12) 0.54966(13) 0.31036(13) 0.0277(7) Uani 1 1 d . . . . .
C38 C 0.18855(12) 0.49343(12) 0.32803(14) 0.0278(7) Uani 1 1 d . . . . .
C13 C 0.25583(13) 0.61789(13) 0.26557(15) 0.0339(8) Uani 1 1 d . . . . .
H13 H 0.2467 0.6442 0.2465 0.041 Uiso 1 1 calc R U . . .
C16 C 0.23987(12) 0.50617(13) 0.33262(13) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.42158(13) 0.46025(14) 0.38214(14) 0.0326(8) Uani 1 1 d . . . . .
C6 C 0.45167(13) 0.52312(14) 0.34122(15) 0.0328(8) Uani 1 1 d . . . . .
C7 C 0.44314(12) 0.56649(13) 0.31377(15) 0.0321(8) Uani 1 1 d . . . . .
C11 C 0.34436(13) 0.63227(13) 0.26760(15) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.30292(13) 0.60713(12) 0.28132(14) 0.0298(7) Uani 1 1 d . . . . .
C29 C 0.33715(13) 0.67437(13) 0.23360(16) 0.0368(9) Uani 1 1 d . . . . .
C2 C 0.38434(13) 0.42949(13) 0.39723(14) 0.0323(8) Uani 1 1 d . . . . .
C10 C 0.39060(13) 0.61718(13) 0.28101(15) 0.0328(8) Uani 1 1 d . . . . .
C39 C 0.16547(13) 0.49227(14) 0.28117(14) 0.0321(8) Uani 1 1 d . . . . .
H39 H 0.1825 0.4993 0.2517 0.038 Uiso 1 1 calc R U . . .
C42 C 0.11444(14) 0.46947(17) 0.36762(17) 0.0447(10) Uani 1 1 d . . . . .
H42 H 0.0974 0.4615 0.3968 0.054 Uiso 1 1 calc R U . . .
C43 C 0.16211(14) 0.48105(15) 0.37145(15) 0.0372(9) Uani 1 1 d . . . . .
H43 H 0.1768 0.4806 0.4033 0.045 Uiso 1 1 calc R U . . .
C28 C 0.37871(16) 0.42956(15) 0.50772(16) 0.0435(10) Uani 1 1 d . . . . .
H28A H 0.3757 0.4225 0.5434 0.065 Uiso 1 1 calc R U . . .
H28B H 0.3493 0.4422 0.4952 0.065 Uiso 1 1 calc R U . . .
H28C H 0.4035 0.4525 0.5029 0.065 Uiso 1 1 calc R U . . .
C14 C 0.22659(13) 0.58352(13) 0.28289(15) 0.0335(8) Uani 1 1 d . . . . .
H14 H 0.1940 0.5820 0.2780 0.040 Uiso 1 1 calc R U . . .
C25 C 0.39063(13) 0.38526(14) 0.47918(16) 0.0366(9) Uani 1 1 d . . . . .
C4 C 0.47190(14) 0.45414(15) 0.37934(16) 0.0395(9) Uani 1 1 d . . . . .
H4 H 0.4890 0.4287 0.3923 0.047 Uiso 1 1 calc R U . . .
C9 C 0.43653(14) 0.63022(15) 0.26306(17) 0.0410(9) Uani 1 1 d . . . . .
H9 H 0.4434 0.6556 0.2417 0.049 Uiso 1 1 calc R U . . .
C203 C 0.45194(18) 0.5667(2) 0.4652(2) 0.0702(16) Uani 1 1 d . . . . .
H20A H 0.4575 0.5349 0.4526 0.084 Uiso 1 1 calc R U . . .
H20B H 0.4372 0.5647 0.4986 0.084 Uiso 1 1 calc R U . . .
C40 C 0.11747(13) 0.48079(14) 0.27703(16) 0.0380(9) Uani 1 1 d . . . . .
H40 H 0.1027 0.4806 0.2453 0.046 Uiso 1 1 calc R U . . .
C8 C 0.46879(14) 0.59885(15) 0.28279(17) 0.0407(9) Uani 1 1 d . . . . .
H8 H 0.5013 0.5988 0.2770 0.049 Uiso 1 1 calc R U . . .
C20 C 0.39491(13) 0.38471(14) 0.42575(16) 0.0356(8) Uani 1 1 d . . . . .
C24 C 0.39772(16) 0.34314(16) 0.50609(18) 0.0469(11) Uani 1 1 d . . . . .
H24 H 0.3944 0.3431 0.5414 0.056 Uiso 1 1 calc R U . . .
C30 C 0.33665(15) 0.66846(14) 0.18071(17) 0.0420(10) Uani 1 1 d . . . . .
C102 C 0.2758(2) 0.55143(18) 0.4612(3) 0.076(2) Uani 1 1 d . . . . .
H102 H 0.2614 0.5218 0.4622 0.091 Uiso 1 1 calc R U . . .
C5 C 0.49021(13) 0.49242(15) 0.35418(16) 0.0387(9) Uani 1 1 d . . . . .
H5 H 0.5220 0.4976 0.3468 0.046 Uiso 1 1 calc R U . . .
C34 C 0.32724(17) 0.71899(15) 0.25485(19) 0.0494(11) Uani 1 1 d . . . . .
C22 C 0.41449(18) 0.30176(16) 0.4291(2) 0.0573(13) Uani 1 1 d . . . . .
H22 H 0.4233 0.2740 0.4124 0.069 Uiso 1 1 calc R U . . .
C35 C 0.34704(19) 0.62089(16) 0.15681(19) 0.0529(12) Uani 1 1 d . . . . .
H35A H 0.3782 0.6107 0.1666 0.079 Uiso 1 1 calc R U . . .
H35B H 0.3455 0.6236 0.1203 0.079 Uiso 1 1 calc R U . . .
H35C H 0.3241 0.5981 0.1683 0.079 Uiso 1 1 calc R U . . .
C31 C 0.32560(18) 0.70647(17) 0.1490(2) 0.0530(12) Uani 1 1 d . . . . .
H31 H 0.3248 0.7022 0.1138 0.064 Uiso 1 1 calc R U . . .
C23 C 0.40962(18) 0.30141(16) 0.4815(2) 0.0542(12) Uani 1 1 d . . . . .
C104 C 0.2922(2) 0.62568(18) 0.4420(2) 0.0628(16) Uani 1 1 d . . . . .
H104 H 0.2907 0.6556 0.4271 0.075 Uiso 1 1 calc R U . . .
C100 C 0.32416(18) 0.6122(2) 0.4763(2) 0.0621(16) Uani 1 1 d . . . . .
H100 H 0.3484 0.6310 0.4894 0.075 Uiso 1 1 calc R U . . .
C21 C 0.40644(16) 0.34275(16) 0.40048(18) 0.0459(10) Uani 1 1 d . . . . .
C33 C 0.31694(19) 0.75637(16) 0.2215(2) 0.0596(14) Uani 1 1 d . . . . .
H33 H 0.3107 0.7861 0.2353 0.072 Uiso 1 1 calc R U . . .
C103 C 0.26221(17) 0.5897(3) 0.43212(19) 0.0691(19) Uani 1 1 d . . . . .
H103 H 0.2368 0.5906 0.4095 0.083 Uiso 1 1 calc R U . . .
C101 C 0.3156(2) 0.5661(2) 0.48925(17) 0.0670(18) Uani 1 1 d . . . . .
H101 H 0.3328 0.5479 0.5123 0.080 Uiso 1 1 calc R U . . .
C200 C 0.44355(19) 0.6385(2) 0.4181(3) 0.0728(17) Uani 1 1 d . . . . .
H20C H 0.4221 0.6642 0.4266 0.087 Uiso 1 1 calc R U . . .
H20D H 0.4512 0.6404 0.3821 0.087 Uiso 1 1 calc R U . . .
C202 C 0.4977(3) 0.5942(4) 0.4680(5) 0.148(4) Uani 1 1 d . . . . .
H20E H 0.5091 0.5956 0.5028 0.177 Uiso 1 1 calc R U . . .
H20F H 0.5217 0.5794 0.4468 0.177 Uiso 1 1 calc R U . . .
C37 C 0.3264(2) 0.7264(2) 0.3116(2) 0.0722(16) Uani 1 1 d . . . . .
H37A H 0.2976 0.7136 0.3254 0.108 Uiso 1 1 calc R U . . .
H37B H 0.3280 0.7597 0.3189 0.108 Uiso 1 1 calc R U . . .
H37C H 0.3531 0.7107 0.3268 0.108 Uiso 1 1 calc R U . . .
C201 C 0.4869(3) 0.6413(4) 0.4494(6) 0.176(6) Uani 1 1 d . . . . .
H20G H 0.5130 0.6531 0.4290 0.211 Uiso 1 1 calc R U . . .
H20H H 0.4820 0.6627 0.4779 0.211 Uiso 1 1 calc R U . . .
N1 N 0.31769(10) 0.48033(11) 0.36594(11) 0.0272(6) Uani 1 1 d . . . . .
N2 N 0.41083(10) 0.50305(11) 0.35966(11) 0.0294(6) Uani 1 1 d . . . . .
N4 N 0.30140(10) 0.56564(10) 0.31027(11) 0.0273(6) Uani 1 1 d . . . . .
N3 N 0.39623(10) 0.57915(11) 0.31283(12) 0.0313(7) Uani 1 1 d . . . . .
O1 O 0.04471(10) 0.45817(13) 0.32084(13) 0.0553(8) Uani 1 1 d . . . . .
O200 O 0.42239(10) 0.59312(12) 0.43025(13) 0.0528(8) Uani 1 1 d . . . . .
Na1 Na 0.36053(5) 0.50488(5) 0.28105(6) 0.0345(3) Uani 1 1 d . . . . .
Ce1 Ce 0.34868(2) 0.55819(2) 0.38755(2) 0.02681(9) Uani 1 1 d . . . . .
C404 C 0.09902(19) 0.6078(2) 0.2519(2) 0.0766(17) Uani 1 1 d D . . . .
H404 H 0.1054 0.5856 0.2772 0.092 Uiso 1 1 calc R U . . .
C405 C 0.0815(2) 0.6504(2) 0.2654(3) 0.0778(17) Uani 1 1 d D . . . .
H405 H 0.0753 0.6578 0.2993 0.093 Uiso 1 1 calc R U . . .
C403 C 0.1075(2) 0.5966(3) 0.2033(2) 0.0823(19) Uani 1 1 d D . . . .
H403 H 0.1215 0.5676 0.1958 0.099 Uiso 1 1 calc R U . . .
C400 C 0.0732(3) 0.6828(2) 0.2268(4) 0.096(3) Uani 1 1 d D . . . .
C401 C 0.0784(3) 0.6729(4) 0.1768(3) 0.115(3) Uani 1 1 d D . . . .
H401 H 0.0710 0.6946 0.1513 0.139 Uiso 1 1 calc R U . . .
C402 C 0.0965(3) 0.6257(4) 0.1656(3) 0.136(4) Uani 1 1 d D . . . .
H402 H 0.1003 0.6160 0.1319 0.163 Uiso 1 1 calc R U . . .
C406 C 0.0528(5) 0.7290(4) 0.2351(6) 0.237(7) Uani 1 1 d D U . . .
H40A H 0.0497 0.7346 0.2711 0.356 Uiso 0.5 1 calc R U P . .
H40B H 0.0730 0.7527 0.2203 0.356 Uiso 0.5 1 calc R U P . .
H40C H 0.0221 0.7304 0.2193 0.356 Uiso 0.5 1 calc R U P . .
H40D H 0.0468 0.7438 0.2027 0.356 Uiso 0.5 1 calc R U P . .
H40E H 0.0235 0.7258 0.2535 0.356 Uiso 0.5 1 calc R U P . .
H40F H 0.0744 0.7481 0.2545 0.356 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C44 O1 1.426(6) . ?
C41 O1 1.378(5) . ?
C41 C40 1.379(6) . ?
C41 C42 1.385(6) . ?
C32 C33 1.363(8) . ?
C32 C31 1.402(7) . ?
C32 C36 1.527(7) . ?
C27 C23 1.518(7) . ?
C26 C21 1.495(7) . ?
C1 N1 1.403(5) . ?
C1 C2 1.410(5) . ?
C1 C19 1.433(5) . ?
C17 N1 1.385(4) . ?
C17 C16 1.410(5) . ?
C17 C18 1.429(5) . ?
C19 C18 1.370(5) . ?
C15 N4 1.385(4) . ?
C15 C16 1.423(5) . ?
C15 C14 1.439(5) . ?
C38 C39 1.389(5) . ?
C38 C43 1.404(5) . ?
C38 C16 1.496(5) . ?
C13 C14 1.351(5) . ?
C13 C12 1.423(5) . ?
C3 N2 1.377(5) . ?
C3 C2 1.419(5) . ?
C3 C4 1.431(5) . ?
C6 N2 1.371(5) . ?
C6 C5 1.431(6) . ?
C6 C7 1.439(6) . ?
C6 Na1 3.058(4) . ?
C7 N3 1.371(5) . ?
C7 C8 1.419(5) . ?
C7 Na1 3.030(4) . ?
C11 C12 1.414(5) . ?
C11 C10 1.416(5) . ?
C11 C29 1.498(5) . ?
C12 N4 1.395(5) . ?
C29 C30 1.395(6) . ?
C29 C34 1.404(6) . ?
C2 C20 1.497(5) . ?
C10 N3 1.367(5) . ?
C10 C9 1.427(5) . ?
C39 C40 1.396(5) . ?
C42 C43 1.387(6) . ?
C28 C25 1.494(6) . ?
C25 C24 1.396(6) . ?
C25 C20 1.404(6) . ?
C4 C5 1.366(6) . ?
C9 C8 1.370(6) . ?
C203 O200 1.445(7) . ?
C203 C202 1.507(9) . ?
C20 C21 1.394(6) . ?
C24 C23 1.383(7) . ?
C30 C31 1.391(6) . ?
C30 C35 1.509(6) . ?
C102 C103 1.376(9) . ?
C102 C101 1.404(9) . ?
C102 Na1 2.621(5) 3 ?
C102 Ce1 2.826(4) . ?
C34 C33 1.399(7) . ?
C34 C37 1.501(8) . ?
C22 C23 1.380(7) . ?
C22 C21 1.396(7) . ?
C104 C100 1.329(8) . ?
C104 C103 1.345(8) . ?
C104 Na1 2.716(5) 3 ?
C104 Ce1 2.864(4) . ?
C100 C101 1.365(8) . ?
C100 Na1 2.650(5) 3 ?
C100 Ce1 2.864(4) . ?
C103 Na1 2.699(5) 3 ?
C103 Ce1 2.846(4) . ?
C101 Na1 2.592(5) 3 ?
C101 Ce1 2.831(4) . ?
C200 O200 1.449(7) . ?
C200 C201 1.473(10) . ?
C202 C201 1.445(13) . ?
N1 Ce1 2.430(3) . ?
N1 Na1 2.623(3) . ?
N2 Ce1 2.455(3) . ?
N2 Na1 2.501(3) . ?
N4 Ce1 2.433(3) . ?
N4 Na1 2.511(3) . ?
N3 Ce1 2.445(3) . ?
N3 Na1 2.469(3) . ?
O200 Ce1 2.558(3) . ?
Na1 C101 2.592(5) 4_454 ?
Na1 C102 2.621(5) 4_454 ?
Na1 C100 2.650(5) 4_454 ?
Na1 C103 2.700(5) 4_454 ?
Na1 C104 2.716(5) 4_454 ?
Na1 Ce1 3.1860(14) . ?
C404 C403 1.331(8) . ?
C404 C405 1.346(7) . ?
C405 C400 1.381(9) . ?
C403 C402 1.322(8) . ?
C400 C401 1.348(9) . ?
C400 C406 1.441(11) . ?
C401 C402 1.454(11) . ?

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 C41 C40 124.2(4) . . ?
O1 C41 C42 115.7(4) . . ?
C40 C41 C42 120.1(4) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 C36 123.4(5) . . ?
C31 C32 C36 118.2(6) . . ?
N1 C1 C2 125.6(3) . . ?
N1 C1 C19 108.1(3) . . ?
C2 C1 C19 126.1(4) . . ?
N1 C17 C16 124.3(3) . . ?
N1 C17 C18 108.6(3) . . ?
C16 C17 C18 127.0(3) . . ?
C18 C19 C1 107.7(3) . . ?
C19 C18 C17 108.1(3) . . ?
N4 C15 C16 124.4(3) . . ?
N4 C15 C14 108.0(3) . . ?
C16 C15 C14 127.6(3) . . ?
C39 C38 C43 117.4(3) . . ?
C39 C38 C16 122.0(3) . . ?
C43 C38 C16 120.6(3) . . ?
C14 C13 C12 108.6(3) . . ?
C17 C16 C15 125.0(3) . . ?
C17 C16 C38 117.3(3) . . ?
C15 C16 C38 117.6(3) . . ?
N2 C3 C2 119.5(3) . . ?
N2 C3 C4 107.6(3) . . ?
C2 C3 C4 132.4(4) . . ?
N2 C6 C5 107.7(3) . . ?
N2 C6 C7 112.7(3) . . ?
C5 C6 C7 139.5(3) . . ?
N2 C6 Na1 53.56(18) . . ?
C5 C6 Na1 131.2(3) . . ?
C7 C6 Na1 75.2(2) . . ?
N3 C7 C8 108.3(3) . . ?
N3 C7 C6 113.1(3) . . ?
C8 C7 C6 138.3(4) . . ?
N3 C7 Na1 53.28(18) . . ?
C8 C7 Na1 126.8(3) . . ?
C6 C7 Na1 77.4(2) . . ?
C12 C11 C10 123.2(3) . . ?
C12 C11 C29 115.9(3) . . ?
C10 C11 C29 120.7(3) . . ?
N4 C12 C11 125.8(3) . . ?
N4 C12 C13 107.9(3) . . ?
C11 C12 C13 126.2(3) . . ?
C30 C29 C34 119.9(4) . . ?
C30 C29 C11 119.8(4) . . ?
C34 C29 C11 120.1(4) . . ?
C1 C2 C3 123.4(3) . . ?
C1 C2 C20 116.1(3) . . ?
C3 C2 C20 120.5(3) . . ?
N3 C10 C11 119.6(3) . . ?
N3 C10 C9 107.3(3) . . ?
C11 C10 C9 132.6(4) . . ?
C38 C39 C40 121.9(4) . . ?
C41 C42 C43 120.2(4) . . ?
C42 C43 C38 121.0(4) . . ?
C13 C14 C15 107.7(3) . . ?
C24 C25 C20 118.8(4) . . ?
C24 C25 C28 119.4(4) . . ?
C20 C25 C28 121.8(4) . . ?
C5 C4 C3 107.7(4) . . ?
C8 C9 C10 108.2(4) . . ?
O200 C203 C202 105.0(6) . . ?
C41 C40 C39 119.4(4) . . ?
C9 C8 C7 107.0(3) . . ?
C21 C20 C25 120.1(4) . . ?
C21 C20 C2 121.7(4) . . ?
C25 C20 C2 118.1(3) . . ?
C23 C24 C25 121.6(4) . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 C35 118.8(4) . . ?
C29 C30 C35 121.1(4) . . ?
C103 C102 C101 106.2(5) . . ?
C103 C102 Na1 78.2(3) . 3 ?
C101 C102 Na1 73.2(3) . 3 ?
C103 C102 Ce1 76.8(3) . . ?
C101 C102 Ce1 75.8(3) . . ?
Na1 C102 Ce1 132.31(19) 3 . ?
C4 C5 C6 107.8(3) . . ?
C33 C34 C29 118.0(5) . . ?
C33 C34 C37 120.6(4) . . ?
C29 C34 C37 121.4(4) . . ?
C23 C22 C21 121.6(4) . . ?
C30 C31 C32 120.5(5) . . ?
C22 C23 C24 118.7(4) . . ?
C22 C23 C27 120.5(5) . . ?
C24 C23 C27 120.7(5) . . ?
C100 C104 C103 110.0(5) . . ?
C100 C104 Na1 73.0(3) . 3 ?
C103 C104 Na1 75.0(3) . 3 ?
C100 C104 Ce1 76.6(3) . . ?
C103 C104 Ce1 75.7(3) . . ?
Na1 C104 Ce1 126.52(18) 3 . ?
C104 C100 C101 108.6(5) . . ?
C104 C100 Na1 78.4(3) . 3 ?
C101 C100 Na1 72.5(3) . 3 ?
C104 C100 Ce1 76.6(3) . . ?
C101 C100 Ce1 74.8(3) . . ?
Na1 C100 Ce1 129.22(18) 3 . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 C26 120.6(4) . . ?
C22 C21 C26 120.3(4) . . ?
C32 C33 C34 123.0(5) . . ?
C104 C103 C102 108.1(5) . . ?
C104 C103 Na1 76.3(3) . 3 ?
C102 C103 Na1 71.9(3) . 3 ?
C104 C103 Ce1 77.1(3) . . ?
C102 C103 Ce1 75.2(3) . . ?
Na1 C103 Ce1 127.91(19) 3 . ?
C100 C101 C102 107.1(5) . . ?
C100 C101 Na1 77.3(3) . 3 ?
C102 C101 Na1 75.5(3) . 3 ?
C100 C101 Ce1 77.5(3) . . ?
C102 C101 Ce1 75.5(3) . . ?
Na1 C101 Ce1 133.50(18) 3 . ?
O200 C200 C201 105.4(7) . . ?
C201 C202 C203 106.0(7) . . ?
C202 C201 C200 108.3(6) . . ?
C17 N1 C1 107.5(3) . . ?
C17 N1 Ce1 122.0(2) . . ?
C1 N1 Ce1 123.0(2) . . ?
C17 N1 Na1 109.4(2) . . ?
C1 N1 Na1 111.9(2) . . ?
Ce1 N1 Na1 78.06(9) . . ?
C6 N2 C3 109.1(3) . . ?
C6 N2 Ce1 116.3(2) . . ?
C3 N2 Ce1 125.8(2) . . ?
C6 N2 Na1 100.3(2) . . ?
C3 N2 Na1 119.7(2) . . ?
Ce1 N2 Na1 80.02(9) . . ?
C15 N4 C12 107.6(3) . . ?
C15 N4 Ce1 119.3(2) . . ?
C12 N4 Ce1 120.5(2) . . ?
C15 N4 Na1 114.0(2) . . ?
C12 N4 Na1 112.7(2) . . ?
Ce1 N4 Na1 80.24(9) . . ?
C10 N3 C7 109.1(3) . . ?
C10 N3 Ce1 127.8(2) . . ?
C7 N3 Ce1 116.9(2) . . ?
C10 N3 Na1 114.4(2) . . ?
C7 N3 Na1 100.3(2) . . ?
Ce1 N3 Na1 80.85(10) . . ?
C41 O1 C44 116.0(4) . . ?
C203 O200 C200 110.9(4) . . ?
C203 O200 Ce1 123.2(3) . . ?
C200 O200 Ce1 125.4(3) . . ?
N3 Na1 N2 60.57(11) . . ?
N3 Na1 N4 65.73(10) . . ?
N2 Na1 N4 98.05(11) . . ?
N3 Na1 C101 171.96(19) . 4_454 ?
N2 Na1 C101 127.31(17) . 4_454 ?
N4 Na1 C101 109.33(18) . 4_454 ?
N3 Na1 C102 140.74(19) . 4_454 ?
N2 Na1 C102 158.2(2) . 4_454 ?
N4 Na1 C102 90.86(13) . 4_454 ?
C101 Na1 C102 31.25(19) 4_454 4_454 ?
N3 Na1 N1 97.25(11) . . ?
N2 Na1 N1 63.79(10) . . ?
N4 Na1 N1 67.41(10) . . ?
C101 Na1 N1 86.15(13) 4_454 . ?
C102 Na1 N1 102.18(19) 4_454 . ?
N3 Na1 C100 152.71(18) . 4_454 ?
N2 Na1 C100 114.68(14) . 4_454 ?
N4 Na1 C100 138.65(16) . 4_454 ?
C101 Na1 C100 30.15(18) 4_454 4_454 ?
C102 Na1 C100 49.98(15) 4_454 4_454 ?
N1 Na1 C100 104.14(17) . 4_454 ?
N3 Na1 C103 124.31(14) . 4_454 ?
N2 Na1 C103 155.45(19) . 4_454 ?
N4 Na1 C103 105.67(18) . 4_454 ?
C101 Na1 C103 49.66(15) 4_454 4_454 ?
C102 Na1 C103 29.94(19) 4_454 4_454 ?
N1 Na1 C103 131.75(16) . 4_454 ?
C100 Na1 C103 48.31(16) 4_454 4_454 ?
N3 Na1 C104 129.78(15) . 4_454 ?
N2 Na1 C104 127.39(16) . 4_454 ?
N4 Na1 C104 134.39(16) . 4_454 ?
C101 Na1 C104 48.61(16) 4_454 4_454 ?
C102 Na1 C104 48.72(15) 4_454 4_454 ?
N1 Na1 C104 132.12(16) . 4_454 ?
C100 Na1 C104 28.64(18) 4_454 4_454 ?
C103 Na1 C104 28.75(18) 4_454 4_454 ?
N3 Na1 C7 26.43(10) . . ?
N2 Na1 C7 48.92(10) . . ?
N4 Na1 C7 91.90(10) . . ?
C101 Na1 C7 158.56(18) 4_454 . ?
C102 Na1 C7 151.1(2) 4_454 . ?
N1 Na1 C7 105.43(11) . . ?
C100 Na1 C7 128.43(17) 4_454 . ?
C103 Na1 C7 122.74(16) 4_454 . ?
C104 Na1 C7 113.70(13) 4_454 . ?
N3 Na1 C6 48.77(10) . . ?
N2 Na1 C6 26.18(10) . . ?
N4 Na1 C6 106.65(11) . . ?
C101 Na1 C6 138.83(19) 4_454 . ?
C102 Na1 C6 161.71(14) 4_454 . ?
N1 Na1 C6 89.72(10) . . ?
C100 Na1 C6 113.89(14) 4_454 . ?
C103 Na1 C6 134.99(19) 4_454 . ?
C104 Na1 C6 113.09(14) 4_454 . ?
C7 Na1 C6 27.34(10) . . ?
N3 Na1 Ce1 49.25(8) . . ?
N2 Na1 Ce1 49.36(7) . . ?
N4 Na1 Ce1 48.80(7) . . ?
C101 Na1 Ce1 132.91(12) 4_454 . ?
C102 Na1 Ce1 134.38(13) 4_454 . ?
N1 Na1 Ce1 48.28(7) . . ?
C100 Na1 Ce1 150.69(15) 4_454 . ?
C103 Na1 Ce1 154.36(16) 4_454 . ?
C104 Na1 Ce1 176.71(14) 4_454 . ?
C7 Na1 Ce1 64.06(7) . . ?
C6 Na1 Ce1 63.76(7) . . ?
N1 Ce1 N4 71.77(10) . . ?
N1 Ce1 N3 103.26(10) . . ?
N4 Ce1 N3 67.29(10) . . ?
N1 Ce1 N2 67.36(10) . . ?
N4 Ce1 N2 101.46(10) . . ?
N3 Ce1 N2 61.53(10) . . ?
N1 Ce1 O200 137.91(10) . . ?
N4 Ce1 O200 140.89(11) . . ?
N3 Ce1 O200 79.10(10) . . ?
N2 Ce1 O200 78.09(10) . . ?
N1 Ce1 C102 80.57(12) . . ?
N4 Ce1 C102 100.06(18) . . ?
N3 Ce1 C102 164.12(18) . . ?
N2 Ce1 C102 132.84(15) . . ?
O200 Ce1 C102 108.61(16) . . ?
N1 Ce1 C101 99.89(17) . . ?
N4 Ce1 C101 126.51(13) . . ?
N3 Ce1 C101 156.18(17) . . ?
N2 Ce1 C101 124.44(12) . . ?
O200 Ce1 C101 80.01(16) . . ?
C102 Ce1 C101 28.74(18) . . ?
N1 Ce1 C103 94.00(16) . . ?
N4 Ce1 C103 81.05(12) . . ?
N3 Ce1 C103 136.27(16) . . ?
N2 Ce1 C103 158.74(18) . . ?
O200 Ce1 C103 113.38(13) . . ?
C102 Ce1 C103 28.08(18) . . ?
C101 Ce1 C103 46.13(15) . . ?
N1 Ce1 C104 121.09(15) . . ?
N4 Ce1 C104 92.98(15) . . ?
N3 Ce1 C104 122.92(12) . . ?
N2 Ce1 C104 165.23(16) . . ?
O200 Ce1 C104 88.78(16) . . ?
C102 Ce1 C104 45.55(15) . . ?
C101 Ce1 C104 45.18(14) . . ?
C103 Ce1 C104 27.24(17) . . ?
N1 Ce1 C100 125.65(13) . . ?
N4 Ce1 C100 119.80(15) . . ?
N3 Ce1 C100 130.81(14) . . ?
N2 Ce1 C100 138.67(15) . . ?
O200 Ce1 C100 68.69(12) . . ?
C102 Ce1 C100 46.07(14) . . ?
C101 Ce1 C100 27.72(16) . . ?
C103 Ce1 C100 45.10(15) . . ?
C104 Ce1 C100 26.83(16) . . ?
N1 Ce1 Na1 53.66(7) . . ?
N4 Ce1 Na1 50.96(7) . . ?
N3 Ce1 Na1 49.90(8) . . ?
N2 Ce1 Na1 50.62(7) . . ?
O200 Ce1 Na1 118.63(7) . . ?
C102 Ce1 Na1 129.94(12) . . ?
C101 Ce1 Na1 153.56(15) . . ?
C103 Ce1 Na1 126.61(11) . . ?
C104 Ce1 Na1 143.93(13) . . ?
C100 Ce1 Na1 170.70(13) . . ?
C403 C404 C405 121.9(7) . . ?
C404 C405 C400 117.4(7) . . ?
C402 C403 C404 121.6(8) . . ?
C401 C400 C405 123.8(7) . . ?
C401 C400 C406 112.1(9) . . ?
C405 C400 C406 123.8(10) . . ?
C400 C401 C402 115.0(8) . . ?
C403 C402 C401 120.0(9) . . ?

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
N1 C1 C19 C18 1.5(4) . . . . ?
C2 C1 C19 C18 -174.2(4) . . . . ?
C1 C19 C18 C17 -0.9(4) . . . . ?
N1 C17 C18 C19 -0.1(4) . . . . ?
C16 C17 C18 C19 176.7(4) . . . . ?
N1 C17 C16 C15 7.6(6) . . . . ?
C18 C17 C16 C15 -168.7(4) . . . . ?
N1 C17 C16 C38 -176.2(3) . . . . ?
C18 C17 C16 C38 7.5(5) . . . . ?
N4 C15 C16 C17 -2.0(6) . . . . ?
C14 C15 C16 C17 175.5(4) . . . . ?
N4 C15 C16 C38 -178.2(3) . . . . ?
C14 C15 C16 C38 -0.7(5) . . . . ?
C39 C38 C16 C17 -123.0(4) . . . . ?
C43 C38 C16 C17 55.5(5) . . . . ?
C39 C38 C16 C15 53.5(5) . . . . ?
C43 C38 C16 C15 -128.0(4) . . . . ?
N2 C6 C7 N3 1.4(5) . . . . ?
C5 C6 C7 N3 178.2(5) . . . . ?
Na1 C6 C7 N3 40.5(3) . . . . ?
N2 C6 C7 C8 -171.3(5) . . . . ?
C5 C6 C7 C8 5.5(9) . . . . ?
Na1 C6 C7 C8 -132.3(5) . . . . ?
N2 C6 C7 Na1 -39.1(3) . . . . ?
C5 C6 C7 Na1 137.8(5) . . . . ?
C10 C11 C12 N4 1.6(6) . . . . ?
C29 C11 C12 N4 176.5(3) . . . . ?
C10 C11 C12 C13 -174.3(4) . . . . ?
C29 C11 C12 C13 0.6(6) . . . . ?
C14 C13 C12 N4 -1.8(4) . . . . ?
C14 C13 C12 C11 174.7(4) . . . . ?
C12 C11 C29 C30 -87.6(5) . . . . ?
C10 C11 C29 C30 87.4(5) . . . . ?
C12 C11 C29 C34 87.4(5) . . . . ?
C10 C11 C29 C34 -97.6(5) . . . . ?
N1 C1 C2 C3 -9.5(6) . . . . ?
C19 C1 C2 C3 165.4(4) . . . . ?
N1 C1 C2 C20 171.4(3) . . . . ?
C19 C1 C2 C20 -13.7(6) . . . . ?
N2 C3 C2 C1 6.1(6) . . . . ?
C4 C3 C2 C1 -164.7(4) . . . . ?
N2 C3 C2 C20 -174.7(3) . . . . ?
C4 C3 C2 C20 14.5(7) . . . . ?
C12 C11 C10 N3 -6.5(6) . . . . ?
C29 C11 C10 N3 178.9(3) . . . . ?
C12 C11 C10 C9 164.5(4) . . . . ?
C29 C11 C10 C9 -10.1(7) . . . . ?
C43 C38 C39 C40 2.0(6) . . . . ?
C16 C38 C39 C40 -179.4(4) . . . . ?
O1 C41 C42 C43 -179.4(4) . . . . ?
C40 C41 C42 C43 1.0(7) . . . . ?
C41 C42 C43 C38 0.3(7) . . . . ?
C39 C38 C43 C42 -1.8(6) . . . . ?
C16 C38 C43 C42 179.6(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
N4 C15 C14 C13 1.9(4) . . . . ?
C16 C15 C14 C13 -175.9(4) . . . . ?
N2 C3 C4 C5 -1.6(5) . . . . ?
C2 C3 C4 C5 170.0(4) . . . . ?
N3 C10 C9 C8 2.2(5) . . . . ?
C11 C10 C9 C8 -169.6(4) . . . . ?
O1 C41 C40 C39 179.6(4) . . . . ?
C42 C41 C40 C39 -0.8(6) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
N3 C7 C8 C9 -0.8(5) . . . . ?
C6 C7 C8 C9 172.1(5) . . . . ?
Na1 C7 C8 C9 56.6(4) . . . . ?
C24 C25 C20 C21 -0.5(6) . . . . ?
C28 C25 C20 C21 179.5(4) . . . . ?
C24 C25 C20 C2 176.4(4) . . . . ?
C28 C25 C20 C2 -3.6(6) . . . . ?
C1 C2 C20 C21 93.3(5) . . . . ?
C3 C2 C20 C21 -85.9(5) . . . . ?
C1 C2 C20 C25 -83.6(4) . . . . ?
C3 C2 C20 C25 97.2(4) . . . . ?
C20 C25 C24 C23 1.2(6) . . . . ?
C28 C25 C24 C23 -178.9(4) . . . . ?
C34 C29 C30 C31 -1.0(6) . . . . ?
C11 C29 C30 C31 174.0(4) . . . . ?
C34 C29 C30 C35 -179.8(4) . . . . ?
C11 C29 C30 C35 -4.8(6) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
N2 C6 C5 C4 1.0(5) . . . . ?
C7 C6 C5 C4 -175.9(5) . . . . ?
Na1 C6 C5 C4 -55.7(5) . . . . ?
C30 C29 C34 C33 0.2(6) . . . . ?
C11 C29 C34 C33 -174.8(4) . . . . ?
C30 C29 C34 C37 178.6(5) . . . . ?
C11 C29 C34 C37 3.6(7) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C35 C30 C31 C32 179.8(5) . . . . ?
C33 C32 C31 C30 -0.1(8) . . . . ?
C36 C32 C31 C30 -179.0(5) . . . . ?
C21 C22 C23 C24 -1.8(8) . . . . ?
C21 C22 C23 C27 179.8(5) . . . . ?
C25 C24 C23 C22 0.0(7) . . . . ?
C25 C24 C23 C27 178.4(5) . . . . ?
C103 C104 C100 C101 0.5(5) . . . . ?
Na1 C104 C100 C101 66.9(3) 3 . . . ?
Ce1 C104 C100 C101 -68.6(3) . . . . ?
C103 C104 C100 Na1 -66.4(4) . . . 3 ?
Ce1 C104 C100 Na1 -135.46(16) . . . 3 ?
C103 C104 C100 Ce1 69.1(3) . . . . ?
Na1 C104 C100 Ce1 135.46(16) 3 . . . ?
C25 C20 C21 C22 -1.2(6) . . . . ?
C2 C20 C21 C22 -178.0(4) . . . . ?
C25 C20 C21 C26 176.3(4) . . . . ?
C2 C20 C21 C26 -0.5(7) . . . . ?
C23 C22 C21 C20 2.4(7) . . . . ?
C23 C22 C21 C26 -175.1(5) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C36 C32 C33 C34 178.0(5) . . . . ?
C29 C34 C33 C32 0.8(8) . . . . ?
C37 C34 C33 C32 -177.7(5) . . . . ?
C100 C104 C103 C102 -0.2(5) . . . . ?
Na1 C104 C103 C102 -65.4(3) 3 . . . ?
Ce1 C104 C103 C102 69.4(3) . . . . ?
C100 C104 C103 Na1 65.1(3) . . . 3 ?
Ce1 C104 C103 Na1 134.81(16) . . . 3 ?
C100 C104 C103 Ce1 -69.7(4) . . . . ?
Na1 C104 C103 Ce1 -134.81(16) 3 . . . ?
C101 C102 C103 C104 -0.1(5) . . . . ?
Na1 C102 C103 C104 68.3(3) 3 . . . ?
Ce1 C102 C103 C104 -70.8(3) . . . . ?
C101 C102 C103 Na1 -68.4(3) . . . 3 ?
Ce1 C102 C103 Na1 -139.08(18) . . . 3 ?
C101 C102 C103 Ce1 70.7(3) . . . . ?
Na1 C102 C103 Ce1 139.08(18) 3 . . . ?
C104 C100 C101 C102 -0.5(5) . . . . ?
Na1 C100 C101 C102 70.3(3) 3 . . . ?
Ce1 C100 C101 C102 -70.3(3) . . . . ?
C104 C100 C101 Na1 -70.8(3) . . . 3 ?
Ce1 C100 C101 Na1 -140.59(17) . . . 3 ?
C104 C100 C101 Ce1 69.8(3) . . . . ?
Na1 C100 C101 Ce1 140.59(17) 3 . . . ?
C103 C102 C101 C100 0.4(5) . . . . ?
Na1 C102 C101 C100 -71.5(3) 3 . . . ?
Ce1 C102 C101 C100 71.7(3) . . . . ?
C103 C102 C101 Na1 71.9(3) . . . 3 ?
Ce1 C102 C101 Na1 143.27(17) . . . 3 ?
C103 C102 C101 Ce1 -71.3(3) . . . . ?
Na1 C102 C101 Ce1 -143.27(17) 3 . . . ?
O200 C203 C202 C201 18.8(11) . . . . ?
C203 C202 C201 C200 -21.3(14) . . . . ?
O200 C200 C201 C202 15.4(12) . . . . ?
C16 C17 N1 C1 -175.9(3) . . . . ?
C18 C17 N1 C1 1.0(4) . . . . ?
C16 C17 N1 Ce1 33.6(4) . . . . ?
C18 C17 N1 Ce1 -149.5(2) . . . . ?
C16 C17 N1 Na1 -54.2(4) . . . . ?
C18 C17 N1 Na1 122.7(3) . . . . ?
C2 C1 N1 C17 174.2(3) . . . . ?
C19 C1 N1 C17 -1.5(4) . . . . ?
C2 C1 N1 Ce1 -35.7(5) . . . . ?
C19 C1 N1 Ce1 148.6(2) . . . . ?
C2 C1 N1 Na1 54.0(4) . . . . ?
C19 C1 N1 Na1 -121.6(3) . . . . ?
C5 C6 N2 C3 -2.1(4) . . . . ?
C7 C6 N2 C3 175.8(3) . . . . ?
Na1 C6 N2 C3 126.5(3) . . . . ?
C5 C6 N2 Ce1 147.5(3) . . . . ?
C7 C6 N2 Ce1 -34.6(4) . . . . ?
Na1 C6 N2 Ce1 -83.86(18) . . . . ?
C5 C6 N2 Na1 -128.6(3) . . . . ?
C7 C6 N2 Na1 49.3(3) . . . . ?
C2 C3 N2 C6 -170.6(3) . . . . ?
C4 C3 N2 C6 2.3(4) . . . . ?
C2 C3 N2 Ce1 43.4(5) . . . . ?
C4 C3 N2 Ce1 -143.7(3) . . . . ?
C2 C3 N2 Na1 -56.1(4) . . . . ?
C4 C3 N2 Na1 116.8(3) . . . . ?
C16 C15 N4 C12 174.9(3) . . . . ?
C14 C15 N4 C12 -3.0(4) . . . . ?
C16 C15 N4 Ce1 -43.0(4) . . . . ?
C14 C15 N4 Ce1 139.1(2) . . . . ?
C16 C15 N4 Na1 49.1(4) . . . . ?
C14 C15 N4 Na1 -128.8(3) . . . . ?
C11 C12 N4 C15 -173.6(4) . . . . ?
C13 C12 N4 C15 2.9(4) . . . . ?
C11 C12 N4 Ce1 44.9(5) . . . . ?
C13 C12 N4 Ce1 -138.6(3) . . . . ?
C11 C12 N4 Na1 -47.0(4) . . . . ?
C13 C12 N4 Na1 129.5(3) . . . . ?
C11 C10 N3 C7 170.4(3) . . . . ?
C9 C10 N3 C7 -2.7(4) . . . . ?
C11 C10 N3 Ce1 -38.5(5) . . . . ?
C9 C10 N3 Ce1 148.4(3) . . . . ?
C11 C10 N3 Na1 59.0(4) . . . . ?
C9 C10 N3 Na1 -114.1(3) . . . . ?
C8 C7 N3 C10 2.2(4) . . . . ?
C6 C7 N3 C10 -172.7(3) . . . . ?
Na1 C7 N3 C10 -120.5(3) . . . . ?
C8 C7 N3 Ce1 -152.4(3) . . . . ?
C6 C7 N3 Ce1 32.7(4) . . . . ?
Na1 C7 N3 Ce1 84.89(19) . . . . ?
C8 C7 N3 Na1 122.7(3) . . . . ?
C6 C7 N3 Na1 -52.2(3) . . . . ?
C40 C41 O1 C44 -9.8(7) . . . . ?
C42 C41 O1 C44 170.6(4) . . . . ?
C202 C203 O200 C200 -9.6(7) . . . . ?
C202 C203 O200 Ce1 163.0(5) . . . . ?
C201 C200 O200 C203 -3.2(8) . . . . ?
C201 C200 O200 Ce1 -175.5(6) . . . . ?
C403 C404 C405 C400 -0.9(10) . . . . ?
C405 C404 C403 C402 -4.1(11) . . . . ?
C404 C405 C400 C401 4.9(11) . . . . ?
C404 C405 C400 C406 177.4(9) . . . . ?
C405 C400 C401 C402 -3.6(13) . . . . ?
C406 C400 C401 C402 -176.9(10) . . . . ?
C404 C403 C402 C401 5.3(13) . . . . ?
C400 C401 C402 C403 -1.5(13) . . . . ?

_refine_diff_density_max         2.337
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1498989'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H91 Lu N6 Na O7'
_chemical_formula_weight         1458.55

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9649(3)
_cell_length_b                   13.6515(3)
_cell_length_c                   21.1015(3)
_cell_angle_alpha                85.7290(10)
_cell_angle_beta                 73.465(2)
_cell_angle_gamma                77.853(2)
_cell_volume                     3499.73(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16012
_cell_measurement_theta_min      2.834
_cell_measurement_theta_max      29.413

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1514
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.477
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Copper at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124720
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         29.413
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18098
_reflns_number_gt                16012
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker ApexIII suite, 2016'
_computing_cell_refinement       'Bruker ApexIII suite, 2016'
_computing_data_reduction        'Bruker ApexIII suite, 2016'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+4.0909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18098
_refine_ls_number_parameters     873
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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
Lu1 Lu 0.55463(2) 0.73637(2) 0.72743(2) 0.02148(4) Uani 1 1 d . . . . .
Na1 Na 0.98820(8) 0.31295(7) 0.79626(5) 0.0242(2) Uani 1 1 d . . . . .
O500 O 0.90553(18) 0.20429(16) 0.74545(9) 0.0370(5) Uani 1 1 d . . . . .
N3 N 0.50131(16) 0.65150(15) 0.82119(9) 0.0199(4) Uani 1 1 d . . . . .
O401 O 1.07469(17) 0.40438(15) 0.86147(10) 0.0365(5) Uani 1 1 d . . . . .
O501 O 1.03825(17) 0.12468(15) 0.82420(10) 0.0378(5) Uani 1 1 d . . . . .
N2 N 0.55518(16) 0.57945(16) 0.70534(9) 0.0211(4) Uani 1 1 d . . . . .
O400 O 0.91002(16) 0.30462(15) 0.91939(9) 0.0330(4) Uani 1 1 d . . . . .
O300 O 0.94324(16) 0.48942(15) 0.75847(9) 0.0328(4) Uani 1 1 d . . . . .
N1 N 0.71755(16) 0.68778(16) 0.65524(9) 0.0214(4) Uani 1 1 d . . . . .
O301 O 1.07040(18) 0.34165(17) 0.67410(10) 0.0406(5) Uani 1 1 d . . . . .
O1 O 1.14324(19) 1.03323(18) 0.59744(10) 0.0441(5) Uani 1 1 d . . . . .
N4 N 0.66043(16) 0.76730(15) 0.78617(9) 0.0198(4) Uani 1 1 d . . . . .
C17 C 0.7974(2) 0.74344(19) 0.64428(11) 0.0229(5) Uani 1 1 d . . . . .
C8 C 0.4363(2) 0.5241(2) 0.88405(12) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.4096 0.4654 0.8965 0.030 Uiso 1 1 calc R U . . .
C11 C 0.54525(19) 0.74396(18) 0.90046(11) 0.0210(5) Uani 1 1 d . . . . .
C7 C 0.47012(18) 0.56264(19) 0.81872(11) 0.0209(5) Uani 1 1 d . . . . .
C15 C 0.7462(2) 0.81501(18) 0.75838(11) 0.0212(5) Uani 1 1 d . . . . .
C18 C 0.8695(2) 0.7232(2) 0.57875(12) 0.0275(5) Uani 1 1 d . . . . .
H18 H 0.9303 0.7514 0.5587 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7372(2) 0.6305(2) 0.59965(11) 0.0239(5) Uani 1 1 d . . . . .
C10 C 0.49490(19) 0.66896(18) 0.88544(11) 0.0208(5) Uani 1 1 d . . . . .
C31 C 0.4147(2) 0.8820(2) 1.06202(12) 0.0295(6) Uani 1 1 d . . . . .
H31 H 0.3557 0.9335 1.0793 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5615(2) 0.4325(2) 0.65998(12) 0.0256(5) Uani 1 1 d . . . . .
H4 H 0.5759 0.3824 0.6293 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6798(2) 0.55660(19) 0.59450(11) 0.0239(5) Uani 1 1 d . . . . .
C32 C 0.4814(2) 0.8381(2) 1.10095(12) 0.0290(6) Uani 1 1 d . . . . .
C33 C 0.5684(2) 0.7604(2) 1.07463(12) 0.0272(5) Uani 1 1 d . . . . .
H33 H 0.6135 0.7296 1.1006 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9952(2) 0.8440(2) 0.68407(13) 0.0281(5) Uani 1 1 d . . . . .
H39 H 1.0071 0.7899 0.7124 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8965(2) 0.86720(19) 0.66730(12) 0.0247(5) Uani 1 1 d . . . . .
N101 N 1.2035(2) 0.24931(19) 0.76435(13) 0.0381(6) Uani 1 1 d . . . . .
N100 N 0.77385(18) 0.37522(19) 0.82868(11) 0.0329(5) Uani 1 1 d . . . . .
C30 C 0.4332(2) 0.8515(2) 0.99738(12) 0.0262(5) Uani 1 1 d . . . . .
C29 C 0.5214(2) 0.77375(18) 0.97119(11) 0.0215(5) Uani 1 1 d . . . . .
C41 C 1.0595(2) 0.9811(2) 0.61774(13) 0.0322(6) Uani 1 1 d . . . . .
C25 C 0.6379(2) 0.54941(19) 0.48702(12) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.4506(2) 0.5907(2) 0.92570(12) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.4344 0.5854 0.9715 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5003(2) 0.4309(2) 0.72568(12) 0.0248(5) Uani 1 1 d . . . . .
H5 H 0.4668 0.3792 0.7475 0.030 Uiso 1 1 calc R U . . .
C12 C 0.62359(19) 0.78811(18) 0.85339(11) 0.0206(5) Uani 1 1 d . . . . .
C40 C 1.0763(2) 0.8997(2) 0.65964(14) 0.0311(6) Uani 1 1 d . . . . .
H40 H 1.1419 0.8825 0.6713 0.037 Uiso 1 1 calc R U . . .
C16 C 0.8094(2) 0.80618(19) 0.69131(11) 0.0220(5) Uani 1 1 d . . . . .
C100 C 0.4271(3) 0.8335(2) 0.65702(15) 0.0410(7) Uani 1 1 d . . . . .
H100 H 0.4202 0.7991 0.6225 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5982(2) 0.52533(19) 0.64835(11) 0.0227(5) Uani 1 1 d . . . . .
C13 C 0.6881(2) 0.85343(19) 0.86673(12) 0.0246(5) Uani 1 1 d . . . . .
H13 H 0.6802 0.8797 0.9077 0.029 Uiso 1 1 calc R U . . .
C6 C 0.49862(19) 0.52285(19) 0.75318(11) 0.0213(5) Uani 1 1 d . . . . .
C24 C 0.6539(2) 0.5029(2) 0.42754(12) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.6108 0.5306 0.3997 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8322(2) 0.6551(2) 0.55165(12) 0.0281(5) Uani 1 1 d . . . . .
H19 H 0.8628 0.6290 0.5094 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5897(2) 0.72759(19) 1.01024(11) 0.0237(5) Uani 1 1 d . . . . .
C604 C 0.1953(3) 0.7427(3) 0.87626(15) 0.0433(7) Uani 1 1 d . . . . .
H604 H 0.2683 0.7422 0.8735 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7846(2) 0.4223(2) 0.50972(12) 0.0290(6) Uani 1 1 d . . . . .
C37 C 0.6861(2) 0.6442(2) 0.98349(13) 0.0324(6) Uani 1 1 d . . . . .
H37A H 0.7275 0.6264 1.0153 0.049 Uiso 1 1 calc R U . . .
H37B H 0.7322 0.6662 0.9431 0.049 Uiso 1 1 calc R U . . .
H37C H 0.6601 0.5870 0.9751 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3607(2) 0.9053(2) 0.95590(14) 0.0389(7) Uani 1 1 d . . . . .
H35A H 0.2969 0.9464 0.9837 0.058 Uiso 1 1 calc R U . . .
H35B H 0.3386 0.8571 0.9343 0.058 Uiso 1 1 calc R U . . .
H35C H 0.4005 0.9467 0.9233 0.058 Uiso 1 1 calc R U . . .
C42 C 0.9619(3) 1.0064(2) 0.60084(15) 0.0416(7) Uani 1 1 d . . . . .
H42 H 0.9499 1.0611 0.5730 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7976(2) 0.3779(2) 0.44962(12) 0.0305(6) Uani 1 1 d . . . . .
H22 H 0.8517 0.3209 0.4369 0.037 Uiso 1 1 calc R U . . .
C20 C 0.7031(2) 0.50795(19) 0.52899(11) 0.0229(5) Uani 1 1 d . . . . .
C23 C 0.7322(2) 0.4165(2) 0.40860(12) 0.0273(5) Uani 1 1 d . . . . .
C300 C 0.7505(2) 0.4759(3) 0.79859(17) 0.0447(8) Uani 1 1 d . . . . .
H30A H 0.6794 0.5119 0.8237 0.054 Uiso 1 1 calc R U . . .
H30B H 0.7469 0.4689 0.7539 0.054 Uiso 1 1 calc R U . . .
C43 C 0.8815(3) 0.9494(2) 0.62573(14) 0.0357(6) Uani 1 1 d . . . . .
H43 H 0.8159 0.9669 0.6142 0.043 Uiso 1 1 calc R U . . .
C303 C 1.0693(3) 0.4445(3) 0.65646(15) 0.0444(8) Uani 1 1 d . . . . .
H30C H 1.0849 0.4532 0.6089 0.053 Uiso 1 1 calc R U . . .
H30D H 1.1250 0.4673 0.6707 0.053 Uiso 1 1 calc R U . . .
C500 C 0.7275(2) 0.3026(3) 0.80268(15) 0.0421(7) Uani 1 1 d . . . . .
H50A H 0.6576 0.3358 0.7956 0.051 Uiso 1 1 calc R U . . .
H50B H 0.7140 0.2493 0.8351 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5518(2) 0.6431(2) 0.50529(14) 0.0351(6) Uani 1 1 d . . . . .
H28A H 0.5131 0.6585 0.4721 0.053 Uiso 1 1 calc R U . . .
H28B H 0.5862 0.6977 0.5083 0.053 Uiso 1 1 calc R U . . .
H28C H 0.5011 0.6331 0.5472 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7628(2) 0.87033(19) 0.80910(12) 0.0255(5) Uani 1 1 d . . . . .
H14 H 0.8149 0.9102 0.8035 0.031 Uiso 1 1 calc R U . . .
C101 C 0.3599(2) 0.8368(2) 0.72198(15) 0.0400(7) Uani 1 1 d . . . . .
H101 H 0.3002 0.8055 0.7383 0.048 Uiso 1 1 calc R U . . .
C501 C 0.8030(3) 0.2578(3) 0.73830(15) 0.0470(8) Uani 1 1 d . . . . .
H50C H 0.7676 0.2129 0.7222 0.056 Uiso 1 1 calc R U . . .
H50D H 0.8154 0.3111 0.7056 0.056 Uiso 1 1 calc R U . . .
C502 C 0.9029(3) 0.1072(2) 0.77406(15) 0.0434(8) Uani 1 1 d . . . . .
H50E H 0.8825 0.0656 0.7461 0.052 Uiso 1 1 calc R U . . .
H50F H 0.8497 0.1113 0.8172 0.052 Uiso 1 1 calc R U . . .
C503 C 1.0152(3) 0.0632(2) 0.78054(16) 0.0459(8) Uani 1 1 d . . . . .
H50G H 1.0180 -0.0047 0.7981 0.055 Uiso 1 1 calc R U . . .
H50H H 1.0689 0.0615 0.7377 0.055 Uiso 1 1 calc R U . . .
C301 C 0.8363(3) 0.5357(2) 0.79671(17) 0.0433(7) Uani 1 1 d . . . . .
H30E H 0.8159 0.6017 0.7782 0.052 Uiso 1 1 calc R U . . .
H30F H 0.8384 0.5442 0.8415 0.052 Uiso 1 1 calc R U . . .
C401 C 0.7971(2) 0.2977(3) 0.93500(14) 0.0377(7) Uani 1 1 d . . . . .
H40A H 0.7652 0.3025 0.9825 0.045 Uiso 1 1 calc R U . . .
H40B H 0.7919 0.2328 0.9217 0.045 Uiso 1 1 calc R U . . .
C27 C 0.7458(3) 0.3671(3) 0.34398(14) 0.0415(7) Uani 1 1 d . . . . .
H27A H 0.8130 0.3771 0.3129 0.062 Uiso 1 1 calc R U . . .
H27B H 0.6851 0.3961 0.3266 0.062 Uiso 1 1 calc R U . . .
H27C H 0.7478 0.2965 0.3515 0.062 Uiso 1 1 calc R U . . .
C603 C 0.1687(3) 0.6696(3) 0.84557(15) 0.0409(7) Uani 1 1 d . . . . .
H603 H 0.2240 0.6198 0.8221 0.049 Uiso 1 1 calc R U . . .
C600 C 0.0043(3) 0.8185(3) 0.91594(16) 0.0491(8) Uani 1 1 d . . . . .
C26 C 0.8577(3) 0.3777(3) 0.55296(15) 0.0493(9) Uani 1 1 d . . . . .
H26A H 0.9043 0.4230 0.5547 0.074 Uiso 1 1 calc R U . . .
H26B H 0.9021 0.3151 0.5350 0.074 Uiso 1 1 calc R U . . .
H26C H 0.8134 0.3665 0.5968 0.074 Uiso 1 1 calc R U . . .
C404 C 1.1883(3) 0.3977(3) 0.82950(17) 0.0443(8) Uani 1 1 d . . . . .
H40C H 1.2222 0.4232 0.8586 0.053 Uiso 1 1 calc R U . . .
H40D H 1.1967 0.4394 0.7898 0.053 Uiso 1 1 calc R U . . .
C601 C -0.0204(3) 0.7441(3) 0.88482(18) 0.0509(9) Uani 1 1 d . . . . .
H601 H -0.0933 0.7441 0.8877 0.061 Uiso 1 1 calc R U . . .
C405 C 1.2464(2) 0.2913(3) 0.81125(18) 0.0447(8) Uani 1 1 d . . . . .
H40E H 1.3241 0.2899 0.7919 0.054 Uiso 1 1 calc R U . . .
H40F H 1.2383 0.2498 0.8510 0.054 Uiso 1 1 calc R U . . .
C400 C 0.7322(2) 0.3795(3) 0.90082(14) 0.0418(7) Uani 1 1 d . . . . .
H40G H 0.6559 0.3730 0.9138 0.050 Uiso 1 1 calc R U . . .
H40H H 0.7355 0.4443 0.9153 0.050 Uiso 1 1 calc R U . . .
C102 C 0.3987(3) 0.8959(2) 0.75816(16) 0.0468(8) Uani 1 1 d . . . . .
H102 H 0.3694 0.9102 0.8029 0.056 Uiso 1 1 calc R U . . .
C402 C 0.9306(3) 0.3805(3) 0.95436(15) 0.0434(7) Uani 1 1 d . . . . .
H40I H 0.9098 0.3665 1.0015 0.052 Uiso 1 1 calc R U . . .
H40J H 0.8887 0.4454 0.9459 0.052 Uiso 1 1 calc R U . . .
C606 C -0.0847(4) 0.9005(4) 0.9540(3) 0.0864(16) Uani 1 1 d . . . . .
H60A H -0.0594 0.9258 0.9869 0.130 Uiso 1 1 calc R U . . .
H60B H -0.1492 0.8739 0.9751 0.130 Uiso 1 1 calc R U . . .
H60C H -0.1019 0.9539 0.9241 0.130 Uiso 1 1 calc R U . . .
C403 C 1.0505(3) 0.3799(3) 0.93011(15) 0.0439(8) Uani 1 1 d . . . . .
H40K H 1.0695 0.4287 0.9537 0.053 Uiso 1 1 calc R U . . .
H40L H 1.0922 0.3143 0.9372 0.053 Uiso 1 1 calc R U . . .
C305 C 1.2488(3) 0.2845(3) 0.69649(17) 0.0517(9) Uani 1 1 d . . . . .
H30G H 1.3210 0.2441 0.6780 0.062 Uiso 1 1 calc R U . . .
H30H H 1.2571 0.3533 0.6976 0.062 Uiso 1 1 calc R U . . .
C36 C 0.4618(3) 0.8741(2) 1.17029(13) 0.0399(7) Uani 1 1 d . . . . .
H36A H 0.5218 0.9037 1.1722 0.060 Uiso 1 1 calc R U . . .
H36B H 0.4565 0.8184 1.2008 0.060 Uiso 1 1 calc R U . . .
H36C H 0.3948 0.9231 1.1819 0.060 Uiso 1 1 calc R U . . .
C504 C 1.1491(3) 0.0990(2) 0.82724(18) 0.0487(8) Uani 1 1 d . . . . .
H50I H 1.1708 0.0267 0.8293 0.058 Uiso 1 1 calc R U . . .
H50J H 1.1540 0.1256 0.8674 0.058 Uiso 1 1 calc R U . . .
C605 C 0.1133(3) 0.8168(3) 0.91101(16) 0.0463(8) Uani 1 1 d . . . . .
H605 H 0.1316 0.8662 0.9314 0.056 Uiso 1 1 calc R U . . .
C302 C 0.9587(3) 0.5035(3) 0.68922(15) 0.0436(8) Uani 1 1 d . . . . .
H30I H 0.9548 0.5739 0.6773 0.052 Uiso 1 1 calc R U . . .
H30J H 0.9025 0.4801 0.6758 0.052 Uiso 1 1 calc R U . . .
C103 C 0.4882(3) 0.9294(2) 0.7158(2) 0.0542(9) Uani 1 1 d . . . . .
H103 H 0.5290 0.9703 0.7271 0.065 Uiso 1 1 calc R U . . .
C602 C 0.0613(3) 0.6700(3) 0.84959(17) 0.0476(8) Uani 1 1 d . . . . .
H602 H 0.0434 0.6208 0.8288 0.057 Uiso 1 1 calc R U . . .
C104 C 0.5064(3) 0.8907(3) 0.65294(17) 0.0502(9) Uani 1 1 d . . . . .
H104 H 0.5615 0.9012 0.6153 0.060 Uiso 1 1 calc R U . . .
C304 C 1.1768(3) 0.2791(3) 0.65245(16) 0.0530(9) Uani 1 1 d . . . . .
H30K H 1.2125 0.2989 0.6078 0.064 Uiso 1 1 calc R U . . .
H30L H 1.1687 0.2102 0.6513 0.064 Uiso 1 1 calc R U . . .
C505 C 1.2283(3) 0.1390(3) 0.76835(19) 0.0510(9) Uani 1 1 d . . . . .
H50K H 1.3026 0.1165 0.7719 0.061 Uiso 1 1 calc R U . . .
H50L H 1.2242 0.1120 0.7281 0.061 Uiso 1 1 calc R U . . .
C44 C 1.1333(4) 1.1101(3) 0.54905(17) 0.0601(11) Uani 1 1 d . . . . .
H44A H 1.1203 1.0832 0.5119 0.090 Uiso 1 1 calc R U . . .
H44B H 1.1998 1.1357 0.5348 0.090 Uiso 1 1 calc R U . . .
H44C H 1.0730 1.1632 0.5678 0.090 Uiso 1 1 calc R U . . .
C703 C 0.7144(5) 0.1769(4) 0.5890(3) 0.0955(17) Uani 1 1 d . . . . .
H703 H 0.7676 0.2030 0.6000 0.115 Uiso 1 1 calc R U . . .
C704 C 0.6245(6) 0.1635(5) 0.6329(3) 0.0996(18) Uani 1 1 d . . . . .
H704 H 0.6169 0.1702 0.6777 0.120 Uiso 1 1 calc R U . . .
C702 C 0.7262(6) 0.1501(5) 0.5248(3) 0.109(2) Uani 1 1 d . . . . .
H702 H 0.7889 0.1569 0.4912 0.130 Uiso 1 1 calc R U . . .
C705 C 0.5439(5) 0.1401(5) 0.6135(4) 0.104(2) Uani 1 1 d . . . . .
H705 H 0.4761 0.1466 0.6450 0.124 Uiso 1 1 calc R U . . .
C700 C 0.5480(10) 0.1097(7) 0.5566(5) 0.147(3) Uani 1 1 d . U . . .
C701 C 0.6442(8) 0.1135(6) 0.5119(5) 0.135(3) Uani 1 1 d . . . . .
H701 H 0.6556 0.0900 0.4697 0.162 Uiso 1 1 calc R U . . .
C706 C 0.4554(12) 0.0672(11) 0.5383(8) 0.269(7) Uani 1 1 d . U . . .


_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
Lu1 N4 2.2104(19) . ?
Lu1 N2 2.224(2) . ?
Lu1 N1 2.225(2) . ?
Lu1 N3 2.225(2) . ?
Lu1 C104 2.610(3) . ?
Lu1 C103 2.610(3) . ?
Lu1 C102 2.620(3) . ?
Lu1 C100 2.623(3) . ?
Lu1 C101 2.637(3) . ?
Na1 O500 2.461(2) . ?
Na1 O300 2.483(2) . ?
Na1 O400 2.509(2) . ?
Na1 O301 2.529(2) . ?
Na1 O401 2.536(2) . ?
Na1 O501 2.582(2) . ?
Na1 N100 2.631(2) . ?
Na1 N101 2.645(3) . ?
O500 C502 1.418(4) . ?
O500 C501 1.419(4) . ?
N3 C7 1.366(3) . ?
N3 C10 1.370(3) . ?
O401 C404 1.421(4) . ?
O401 C403 1.422(4) . ?
O501 C503 1.421(4) . ?
O501 C504 1.425(4) . ?
N2 C6 1.362(3) . ?
N2 C3 1.371(3) . ?
O400 C402 1.425(3) . ?
O400 C401 1.429(4) . ?
O300 C302 1.421(3) . ?
O300 C301 1.429(4) . ?
N1 C17 1.367(3) . ?
N1 C1 1.391(3) . ?
O301 C303 1.423(4) . ?
O301 C304 1.430(4) . ?
O1 C41 1.372(3) . ?
O1 C44 1.421(4) . ?
N4 C15 1.372(3) . ?
N4 C12 1.392(3) . ?
C17 C16 1.419(3) . ?
C17 C18 1.440(3) . ?
C8 C9 1.385(4) . ?
C8 C7 1.420(3) . ?
C11 C12 1.405(3) . ?
C11 C10 1.422(3) . ?
C11 C29 1.505(3) . ?
C7 C6 1.442(3) . ?
C15 C16 1.419(3) . ?
C15 C14 1.443(3) . ?
C18 C19 1.360(4) . ?
C1 C2 1.400(4) . ?
C1 C19 1.438(3) . ?
C10 C9 1.427(4) . ?
C31 C32 1.376(4) . ?
C31 C30 1.396(3) . ?
C4 C5 1.389(3) . ?
C4 C3 1.427(4) . ?
C2 C3 1.423(3) . ?
C2 C20 1.503(3) . ?
C32 C33 1.390(4) . ?
C32 C36 1.513(3) . ?
C33 C34 1.396(3) . ?
C39 C40 1.385(4) . ?
C39 C38 1.390(4) . ?
C38 C43 1.388(4) . ?
C38 C16 1.495(3) . ?
N101 C405 1.467(4) . ?
N101 C305 1.471(4) . ?
N101 C505 1.474(4) . ?
N100 C400 1.464(4) . ?
N100 C500 1.471(4) . ?
N100 C300 1.479(4) . ?
C30 C29 1.399(3) . ?
C30 C35 1.507(4) . ?
C29 C34 1.401(3) . ?
C41 C42 1.380(4) . ?
C41 C40 1.388(4) . ?
C25 C24 1.392(3) . ?
C25 C20 1.404(3) . ?
C25 C28 1.503(4) . ?
C5 C6 1.416(3) . ?
C12 C13 1.435(3) . ?
C100 C101 1.397(4) . ?
C100 C104 1.398(5) . ?
C13 C14 1.361(4) . ?
C24 C23 1.385(4) . ?
C34 C37 1.507(4) . ?
C604 C603 1.379(5) . ?
C604 C605 1.380(5) . ?
C21 C22 1.397(4) . ?
C21 C20 1.399(4) . ?
C21 C26 1.506(4) . ?
C42 C43 1.391(4) . ?
C22 C23 1.381(4) . ?
C23 C27 1.516(3) . ?
C300 C301 1.503(5) . ?
C303 C302 1.488(5) . ?
C500 C501 1.515(5) . ?
C101 C102 1.403(5) . ?
C502 C503 1.494(5) . ?
C401 C400 1.518(4) . ?
C603 C602 1.370(5) . ?
C600 C605 1.383(5) . ?
C600 C601 1.385(5) . ?
C600 C606 1.514(5) . ?
C404 C405 1.511(5) . ?
C601 C602 1.382(5) . ?
C102 C103 1.389(5) . ?
C402 C403 1.490(5) . ?
C305 C304 1.508(5) . ?
C504 C505 1.518(5) . ?
C103 C104 1.403(5) . ?
C703 C704 1.304(8) . ?
C703 C702 1.386(8) . ?
C704 C705 1.329(9) . ?
C702 C701 1.366(10) . ?
C705 C700 1.282(10) . ?
C700 C701 1.341(12) . ?
C700 C706 1.586(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
N4 Lu1 N2 120.33(7) . . ?
N4 Lu1 N1 81.04(7) . . ?
N2 Lu1 N1 76.26(7) . . ?
N4 Lu1 N3 77.04(7) . . ?
N2 Lu1 N3 70.09(7) . . ?
N1 Lu1 N3 121.69(7) . . ?
N4 Lu1 C104 110.84(10) . . ?
N2 Lu1 C104 123.96(10) . . ?
N1 Lu1 C104 91.32(10) . . ?
N3 Lu1 C104 146.98(10) . . ?
N4 Lu1 C103 88.53(10) . . ?
N2 Lu1 C103 151.11(10) . . ?
N1 Lu1 C103 109.75(11) . . ?
N3 Lu1 C103 122.76(11) . . ?
C104 Lu1 C103 31.19(12) . . ?
N4 Lu1 C102 98.34(9) . . ?
N2 Lu1 C102 133.04(10) . . ?
N1 Lu1 C102 140.01(10) . . ?
N3 Lu1 C102 96.57(9) . . ?
C104 Lu1 C102 51.19(11) . . ?
C103 Lu1 C102 30.79(12) . . ?
N4 Lu1 C100 139.39(9) . . ?
N2 Lu1 C100 99.91(9) . . ?
N1 Lu1 C100 105.32(9) . . ?
N3 Lu1 C100 126.07(9) . . ?
C104 Lu1 C100 30.98(11) . . ?
C103 Lu1 C100 51.23(11) . . ?
C102 Lu1 C100 51.07(10) . . ?
N4 Lu1 C101 129.00(9) . . ?
N2 Lu1 C101 104.37(9) . . ?
N1 Lu1 C101 136.13(8) . . ?
N3 Lu1 C101 98.25(9) . . ?
C104 Lu1 C101 51.13(11) . . ?
C103 Lu1 C101 51.09(12) . . ?
C102 Lu1 C101 30.95(11) . . ?
C100 Lu1 C101 30.81(10) . . ?
O500 Na1 O300 110.48(8) . . ?
O500 Na1 O400 108.40(7) . . ?
O300 Na1 O400 108.56(7) . . ?
O500 Na1 O301 77.63(7) . . ?
O300 Na1 O301 65.84(7) . . ?
O400 Na1 O301 173.27(8) . . ?
O500 Na1 O401 171.48(8) . . ?
O300 Na1 O401 77.52(7) . . ?
O400 Na1 O401 65.24(7) . . ?
O301 Na1 O401 109.07(8) . . ?
O500 Na1 O501 65.61(7) . . ?
O300 Na1 O501 174.62(8) . . ?
O400 Na1 O501 76.55(7) . . ?
O301 Na1 O501 109.18(8) . . ?
O401 Na1 O501 106.61(7) . . ?
O500 Na1 N100 70.56(8) . . ?
O300 Na1 N100 70.34(8) . . ?
O400 Na1 N100 69.71(7) . . ?
O301 Na1 N100 110.47(8) . . ?
O401 Na1 N100 110.73(8) . . ?
O501 Na1 N100 110.68(8) . . ?
O500 Na1 N101 109.36(9) . . ?
O300 Na1 N101 110.06(8) . . ?
O400 Na1 N101 109.96(8) . . ?
O301 Na1 N101 69.88(8) . . ?
O401 Na1 N101 69.28(8) . . ?
O501 Na1 N101 68.94(8) . . ?
N100 Na1 N101 179.58(9) . . ?
C502 O500 C501 114.3(2) . . ?
C502 O500 Na1 116.00(18) . . ?
C501 O500 Na1 109.44(18) . . ?
C7 N3 C10 108.8(2) . . ?
C7 N3 Lu1 118.81(15) . . ?
C10 N3 Lu1 132.34(16) . . ?
C404 O401 C403 114.3(2) . . ?
C404 O401 Na1 110.53(17) . . ?
C403 O401 Na1 114.62(18) . . ?
C503 O501 C504 112.9(2) . . ?
C503 O501 Na1 112.20(19) . . ?
C504 O501 Na1 110.21(17) . . ?
C6 N2 C3 108.9(2) . . ?
C6 N2 Lu1 119.13(15) . . ?
C3 N2 Lu1 131.86(16) . . ?
C402 O400 C401 114.2(2) . . ?
C402 O400 Na1 114.45(18) . . ?
C401 O400 Na1 109.67(15) . . ?
C302 O300 C301 113.2(2) . . ?
C302 O300 Na1 115.39(18) . . ?
C301 O300 Na1 109.67(17) . . ?
C17 N1 C1 108.53(19) . . ?
C17 N1 Lu1 120.94(16) . . ?
C1 N1 Lu1 125.35(16) . . ?
C303 O301 C304 113.4(2) . . ?
C303 O301 Na1 113.32(17) . . ?
C304 O301 Na1 109.97(18) . . ?
C41 O1 C44 116.7(3) . . ?
C15 N4 C12 108.06(19) . . ?
C15 N4 Lu1 121.09(15) . . ?
C12 N4 Lu1 123.95(15) . . ?
N1 C17 C16 125.2(2) . . ?
N1 C17 C18 108.5(2) . . ?
C16 C17 C18 126.3(2) . . ?
C9 C8 C7 106.8(2) . . ?
C12 C11 C10 123.8(2) . . ?
C12 C11 C29 116.6(2) . . ?
C10 C11 C29 119.4(2) . . ?
N3 C7 C8 108.8(2) . . ?
N3 C7 C6 114.4(2) . . ?
C8 C7 C6 135.4(2) . . ?
N4 C15 C16 124.4(2) . . ?
N4 C15 C14 108.6(2) . . ?
C16 C15 C14 127.0(2) . . ?
C19 C18 C17 107.4(2) . . ?
N1 C1 C2 125.5(2) . . ?
N1 C1 C19 107.4(2) . . ?
C2 C1 C19 126.9(2) . . ?
N3 C10 C11 120.5(2) . . ?
N3 C10 C9 107.9(2) . . ?
C11 C10 C9 130.7(2) . . ?
C32 C31 C30 121.8(2) . . ?
C5 C4 C3 107.2(2) . . ?
C1 C2 C3 123.3(2) . . ?
C1 C2 C20 119.2(2) . . ?
C3 C2 C20 117.4(2) . . ?
C31 C32 C33 118.3(2) . . ?
C31 C32 C36 121.1(3) . . ?
C33 C32 C36 120.7(3) . . ?
C32 C33 C34 121.7(2) . . ?
C40 C39 C38 121.5(3) . . ?
C43 C38 C39 117.4(2) . . ?
C43 C38 C16 120.1(2) . . ?
C39 C38 C16 122.4(2) . . ?
C405 N101 C305 111.0(3) . . ?
C405 N101 C505 110.1(3) . . ?
C305 N101 C505 110.6(3) . . ?
C405 N101 Na1 108.19(18) . . ?
C305 N101 Na1 107.65(19) . . ?
C505 N101 Na1 109.20(18) . . ?
C400 N100 C500 110.5(2) . . ?
C400 N100 C300 110.6(2) . . ?
C500 N100 C300 111.4(2) . . ?
C400 N100 Na1 108.94(16) . . ?
C500 N100 Na1 107.40(18) . . ?
C300 N100 Na1 107.83(17) . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 C35 119.6(2) . . ?
C29 C30 C35 120.9(2) . . ?
C30 C29 C34 119.6(2) . . ?
C30 C29 C11 119.7(2) . . ?
C34 C29 C11 120.7(2) . . ?
O1 C41 C42 124.5(3) . . ?
O1 C41 C40 115.7(3) . . ?
C42 C41 C40 119.8(3) . . ?
C24 C25 C20 119.2(2) . . ?
C24 C25 C28 119.8(2) . . ?
C20 C25 C28 121.0(2) . . ?
C8 C9 C10 107.5(2) . . ?
C4 C5 C6 107.0(2) . . ?
N4 C12 C11 125.5(2) . . ?
N4 C12 C13 107.9(2) . . ?
C11 C12 C13 126.4(2) . . ?
C39 C40 C41 119.9(3) . . ?
C15 C16 C17 125.4(2) . . ?
C15 C16 C38 118.1(2) . . ?
C17 C16 C38 116.4(2) . . ?
C101 C100 C104 108.2(3) . . ?
C101 C100 Lu1 75.13(16) . . ?
C104 C100 Lu1 73.97(17) . . ?
N2 C3 C2 121.1(2) . . ?
N2 C3 C4 107.9(2) . . ?
C2 C3 C4 130.0(2) . . ?
C14 C13 C12 108.1(2) . . ?
N2 C6 C5 108.9(2) . . ?
N2 C6 C7 113.7(2) . . ?
C5 C6 C7 136.3(2) . . ?
C23 C24 C25 121.8(2) . . ?
C18 C19 C1 108.1(2) . . ?
C33 C34 C29 119.2(2) . . ?
C33 C34 C37 119.8(2) . . ?
C29 C34 C37 121.0(2) . . ?
C603 C604 C605 119.8(3) . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 C26 120.0(3) . . ?
C20 C21 C26 120.8(2) . . ?
C41 C42 C43 119.5(3) . . ?
C23 C22 C21 121.8(2) . . ?
C21 C20 C25 119.6(2) . . ?
C21 C20 C2 122.4(2) . . ?
C25 C20 C2 118.0(2) . . ?
C22 C23 C24 118.3(2) . . ?
C22 C23 C27 121.4(3) . . ?
C24 C23 C27 120.3(2) . . ?
N100 C300 C301 112.2(2) . . ?
C38 C43 C42 121.9(3) . . ?
O301 C303 C302 108.4(3) . . ?
N100 C500 C501 112.2(2) . . ?
C13 C14 C15 107.3(2) . . ?
C100 C101 C102 107.6(3) . . ?
C100 C101 Lu1 74.06(16) . . ?
C102 C101 Lu1 73.85(17) . . ?
O500 C501 C500 112.4(2) . . ?
O500 C502 C503 107.5(2) . . ?
O501 C503 C502 107.5(2) . . ?
O300 C301 C300 112.7(3) . . ?
O400 C401 C400 112.1(3) . . ?
C602 C603 C604 120.3(3) . . ?
C605 C600 C601 118.2(3) . . ?
C605 C600 C606 120.2(4) . . ?
C601 C600 C606 121.5(4) . . ?
O401 C404 C405 112.1(2) . . ?
C602 C601 C600 121.3(3) . . ?
N101 C405 C404 112.4(3) . . ?
N100 C400 C401 112.4(2) . . ?
C103 C102 C101 108.3(3) . . ?
C103 C102 Lu1 74.21(19) . . ?
C101 C102 Lu1 75.20(17) . . ?
O400 C402 C403 106.8(2) . . ?
O401 C403 C402 107.5(2) . . ?
N101 C305 C304 112.3(3) . . ?
O501 C504 C505 112.8(3) . . ?
C604 C605 C600 120.9(3) . . ?
O300 C302 C303 106.7(2) . . ?
C102 C103 C104 108.0(3) . . ?
C102 C103 Lu1 75.00(18) . . ?
C104 C103 Lu1 74.40(19) . . ?
C603 C602 C601 119.5(3) . . ?
C100 C104 C103 107.8(3) . . ?
C100 C104 Lu1 75.05(17) . . ?
C103 C104 Lu1 74.42(18) . . ?
O301 C304 C305 112.8(3) . . ?
N101 C505 C504 111.8(3) . . ?
C704 C703 C702 116.3(6) . . ?
C703 C704 C705 119.7(7) . . ?
C701 C702 C703 118.7(7) . . ?
C700 C705 C704 128.0(8) . . ?
C705 C700 C701 112.3(10) . . ?
C705 C700 C706 126.4(12) . . ?
C701 C700 C706 121.2(11) . . ?
C700 C701 C702 123.6(9) . . ?

_refine_diff_density_max         1.150
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.088


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1498990'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H88 Ce N6 Na O9'
_chemical_formula_weight         1332.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0076 0.0040 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0133 0.0074 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Na Na 0.0436 0.0301 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Ce Ce -0.1085 3.0733 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4281(8)
_cell_length_b                   14.5000(9)
_cell_length_c                   20.5588(11)
_cell_angle_alpha                86.245(4)
_cell_angle_beta                 69.911(3)
_cell_angle_gamma                66.398(4)
_cell_volume                     3688.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.11

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.818
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS-2014/5 - Bruker AXS, Madison WI'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced light source, station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with Photon 100 detector'
_diffrn_measurement_method       'omega phi scans, shutterless'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            53951
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         28.110
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13397
_reflns_number_gt                9802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    'SHELXT 2014/4 Bruker, Madison WI'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+36.1634P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13397
_refine_ls_number_parameters     802
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.2026
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.46692(3) 0.20292(4) 0.33277(2) 0.02963(15) Uani 1 1 d . . . . .
Na1 Na 0.1183(2) 0.6966(2) 0.20591(15) 0.0358(7) Uani 1 1 d . . . . .
O200 O 0.5141(4) 0.2213(4) 0.4469(3) 0.0335(12) Uani 1 1 d . . . . .
O201 O 0.4040(4) 0.0997(4) 0.4496(3) 0.0340(13) Uani 1 1 d . . . . .
N2 N 0.2838(4) 0.3157(4) 0.4067(3) 0.0195(12) Uani 1 1 d . . . . .
N3 N 0.3180(4) 0.2155(5) 0.2950(3) 0.0249(13) Uani 1 1 d . . . . .
N4 N 0.4835(4) 0.2718(5) 0.2210(3) 0.0265(14) Uani 1 1 d . . . . .
N1 N 0.4494(4) 0.3771(5) 0.3474(3) 0.0277(14) Uani 1 1 d . . . . .
O301 O 0.2450(5) 0.6046(5) 0.2639(3) 0.0524(17) Uani 1 1 d . . . . .
C3 C 0.2444(5) 0.3906(5) 0.4589(3) 0.0215(15) Uani 1 1 d . . . . .
O500 O -0.0010(5) 0.7736(6) 0.1365(3) 0.0590(18) Uani 1 1 d . . . . .
O300 O 0.1284(6) 0.5257(5) 0.2277(4) 0.0562(17) Uani 1 1 d . . . . .
C2 C 0.3029(5) 0.4469(5) 0.4620(3) 0.0221(15) Uani 1 1 d . . . . .
C5 C 0.1045(6) 0.3556(6) 0.4617(4) 0.0290(17) Uani 1 1 d . . . . .
H5 H 0.0366 0.3547 0.4735 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2174(5) 0.2437(6) 0.3429(4) 0.0268(16) Uani 1 1 d . . . . .
O501 O 0.2009(5) 0.6291(5) 0.0807(3) 0.0574(18) Uani 1 1 d . . . . .
C15 C 0.5628(5) 0.3088(6) 0.1945(4) 0.0297(17) Uani 1 1 d . . . . .
C4 C 0.1339(5) 0.4127(5) 0.4951(4) 0.0254(15) Uani 1 1 d . . . . .
H4 H 0.0893 0.4577 0.5343 0.030 Uiso 1 1 calc R U . . .
C16 C 0.5901(5) 0.3632(7) 0.2331(4) 0.0340(19) Uani 1 1 d . . . . .
C6 C 0.2011(5) 0.2968(6) 0.4041(4) 0.0286(17) Uani 1 1 d . . . . .
C201 C 0.4899(7) 0.1624(6) 0.5042(4) 0.0357(19) Uani 1 1 d . . . . .
H20A H 0.4810 0.1958 0.5466 0.043 Uiso 1 1 calc R U . . .
H20B H 0.5492 0.0966 0.4963 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5316(5) 0.4018(6) 0.3048(4) 0.0280(16) Uani 1 1 d . . . . .
C100 C 0.6587(6) 0.0294(6) 0.3348(4) 0.0354(19) Uani 1 1 d . . . . .
H100 H 0.6706 0.0256 0.3768 0.042 Uiso 1 1 calc R U . . .
O1 O 0.9371(6) 0.4781(7) 0.0945(4) 0.074(2) Uani 1 1 d . . . . .
C101 C 0.5980(7) -0.0145(6) 0.3169(4) 0.040(2) Uani 1 1 d . . . . .
H101 H 0.5630 -0.0523 0.3446 0.048 Uiso 1 1 calc R U . . .
O400 O 0.0186(6) 0.7995(6) 0.3193(4) 0.065(2) Uani 1 1 d . . . . .
C19 C 0.4573(6) 0.5007(6) 0.4056(4) 0.0330(18) Uani 1 1 d . . . . .
H19 H 0.4424 0.5482 0.4401 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4727(6) 0.2323(6) 0.1645(4) 0.0301(17) Uani 1 1 d . . . . .
C1 C 0.4008(5) 0.4383(6) 0.4089(4) 0.0273(16) Uani 1 1 d . . . . .
C202 C 0.3914(6) 0.1507(6) 0.5113(4) 0.0346(18) Uani 1 1 d . . . . .
H20C H 0.3744 0.1123 0.5507 0.042 Uiso 1 1 calc R U . . .
H20D H 0.3320 0.2166 0.5198 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2629(5) 0.5115(6) 0.5834(4) 0.0313(17) Uani 1 1 d . . . . .
C102 C 0.6010(7) 0.0103(7) 0.2489(4) 0.043(2) Uani 1 1 d . . . . .
H102 H 0.5669 -0.0079 0.2242 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3926(6) 0.2000(7) 0.1682(4) 0.0371(19) Uani 1 1 d . . . . .
C14 C 0.6090(7) 0.2823(7) 0.1200(4) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.6668 0.2946 0.0895 0.050 Uiso 1 1 calc R U . . .
C18 C 0.5373(6) 0.4776(6) 0.3424(4) 0.0367(19) Uani 1 1 d . . . . .
H18 H 0.5874 0.5063 0.3263 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2515(5) 0.5303(6) 0.5188(4) 0.0262(16) Uani 1 1 d . . . . .
C104 C 0.6974(6) 0.0789(7) 0.2790(5) 0.042(2) Uani 1 1 d . . . . .
H104 H 0.7391 0.1147 0.2773 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2034(7) 0.2123(7) 0.2425(4) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.1772 0.2032 0.2090 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2139(6) 0.5914(7) 0.6353(4) 0.0349(19) Uani 1 1 d . . . . .
H22 H 0.2203 0.5784 0.6788 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3114(6) 0.1998(6) 0.2312(4) 0.0335(18) Uani 1 1 d . . . . .
C200 C 0.6029(6) 0.2426(7) 0.4400(4) 0.043(2) Uani 1 1 d . . . . .
H20E H 0.5915 0.2756 0.4827 0.064 Uiso 1 1 calc R U . . .
H20F H 0.6118 0.2860 0.4032 0.064 Uiso 1 1 calc R U . . .
H20G H 0.6665 0.1808 0.4293 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5543(6) 0.2369(8) 0.1021(4) 0.044(2) Uani 1 1 d . . . . .
H13 H 0.5674 0.2131 0.0575 0.052 Uiso 1 1 calc R U . . .
N101 N 0.3152(6) 0.7039(7) 0.1414(5) 0.060(2) Uani 1 1 d . . . . .
O401 O 0.1113(7) 0.8739(7) 0.2026(5) 0.090(3) Uani 1 1 d . . . . .
C8 C 0.1457(7) 0.2400(7) 0.3118(4) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.0730 0.2538 0.3341 0.047 Uiso 1 1 calc R U . . .
C103 C 0.6627(6) 0.0657(7) 0.2250(5) 0.047(2) Uani 1 1 d . . . . .
H103 H 0.6786 0.0901 0.1814 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1891(6) 0.6288(6) 0.5070(4) 0.0317(17) Uani 1 1 d . . . . .
C38 C 0.6820(6) 0.3927(7) 0.1966(4) 0.038(2) Uani 1 1 d . . . . .
C203 C 0.3143(7) 0.0748(7) 0.4565(5) 0.050(2) Uani 1 1 d . . . . .
H20H H 0.3012 0.0378 0.4967 0.075 Uiso 1 1 calc R U . . .
H20I H 0.3306 0.0341 0.4159 0.075 Uiso 1 1 calc R U . . .
H20J H 0.2513 0.1357 0.4617 0.075 Uiso 1 1 calc R U . . .
C26 C 0.3281(6) 0.4082(6) 0.5977(4) 0.0366(19) Uani 1 1 d . . . . .
H26A H 0.3048 0.3607 0.5852 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3187 0.4070 0.6462 0.055 Uiso 1 1 calc R U . . .
H26C H 0.4029 0.3903 0.5708 0.055 Uiso 1 1 calc R U . . .
C23 C 0.1561(6) 0.6896(6) 0.6230(4) 0.0337(18) Uani 1 1 d . . . . .
N100 N -0.0826(6) 0.6929(7) 0.2680(4) 0.062(2) Uani 1 1 d . . . . .
C28 C 0.1728(7) 0.6496(6) 0.4375(4) 0.041(2) Uani 1 1 d . . . . .
H28A H 0.2403 0.6406 0.4019 0.061 Uiso 1 1 calc R U . . .
H28B H 0.1216 0.7178 0.4399 0.061 Uiso 1 1 calc R U . . .
H28C H 0.1463 0.6037 0.4267 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1429(6) 0.7058(6) 0.5594(4) 0.0346(18) Uani 1 1 d . . . . .
H24 H 0.1015 0.7706 0.5513 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7867(7) 0.3212(8) 0.1726(4) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.7987 0.2540 0.1800 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3770(7) 0.1816(9) 0.1023(5) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.8755(7) 0.3441(8) 0.1377(4) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.9448 0.2934 0.1217 0.057 Uiso 1 1 calc R U . . .
C41 C 0.8582(7) 0.4433(9) 0.1275(5) 0.050(3) Uani 1 1 d . . . . .
C27 C 0.1069(7) 0.7772(7) 0.6784(5) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.0540 0.8341 0.6664 0.071 Uiso 1 1 calc R U . . .
H27B H 0.1625 0.7955 0.6811 0.071 Uiso 1 1 calc R U . . .
H27C H 0.0731 0.7571 0.7226 0.071 Uiso 1 1 calc R U . . .
C34 C 0.3414(7) 0.2564(10) 0.0618(5) 0.059(3) Uani 1 1 d . . . . .
C503 C 0.1492(9) 0.6877(9) 0.0368(5) 0.062(3) Uani 1 1 d . . . . .
H50A H 0.1729 0.6492 -0.0070 0.074 Uiso 1 1 calc R U . . .
H50B H 0.1649 0.7473 0.0275 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6686(7) 0.4909(8) 0.1851(6) 0.060(3) Uani 1 1 d . . . . .
H39 H 0.5991 0.5414 0.2002 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3261(9) 0.3613(11) 0.0788(6) 0.085(4) Uani 1 1 d . . . . .
H37A H 0.2743 0.3852 0.1248 0.128 Uiso 1 1 calc R U . . .
H37B H 0.3004 0.4048 0.0459 0.128 Uiso 1 1 calc R U . . .
H37C H 0.3936 0.3612 0.0767 0.128 Uiso 1 1 calc R U . . .
C502 C 0.0320(9) 0.7168(10) 0.0738(6) 0.068(3) Uani 1 1 d . . . . .
H50C H -0.0079 0.7564 0.0449 0.082 Uiso 1 1 calc R U . . .
H50D H 0.0173 0.6566 0.0831 0.082 Uiso 1 1 calc R U . . .
C30 C 0.3839(8) 0.0835(12) 0.0871(6) 0.079(4) Uani 1 1 d . . . . .
C302 C 0.1831(12) 0.4809(8) 0.2772(6) 0.078(4) Uani 1 1 d . . . . .
H30A H 0.1356 0.5099 0.3240 0.094 Uiso 1 1 calc R U . . .
H30B H 0.2024 0.4086 0.2756 0.094 Uiso 1 1 calc R U . . .
C01V C 0.2790(10) 0.5007(9) 0.2591(7) 0.077(4) Uani 1 1 d . . . . .
H01A H 0.3175 0.4710 0.2909 0.092 Uiso 1 1 calc R U . . .
H01B H 0.3266 0.4724 0.2123 0.092 Uiso 1 1 calc R U . . .
C405 C 0.3034(10) 0.8054(10) 0.1470(7) 0.075(3) Uani 1 1 d . . . . .
H40A H 0.3585 0.8145 0.1073 0.090 Uiso 1 1 calc R U . . .
H40B H 0.3179 0.8152 0.1882 0.090 Uiso 1 1 calc R U . . .
C40 C 0.7557(8) 0.5182(9) 0.1517(6) 0.069(3) Uani 1 1 d . . . . .
H40 H 0.7443 0.5856 0.1459 0.083 Uiso 1 1 calc R U . . .
C44 C 1.0455(8) 0.4030(11) 0.0677(6) 0.079(4) Uani 1 1 d . . . . .
H44A H 1.0671 0.3709 0.1055 0.118 Uiso 1 1 calc R U . . .
H44B H 1.0930 0.4344 0.0424 0.118 Uiso 1 1 calc R U . . .
H44C H 1.0490 0.3533 0.0372 0.118 Uiso 1 1 calc R U . . .
C35 C 0.4187(10) -0.0032(10) 0.1306(7) 0.082(4) Uani 1 1 d . . . . .
H35A H 0.3570 -0.0016 0.1691 0.124 Uiso 1 1 calc R U . . .
H35B H 0.4702 0.0031 0.1477 0.124 Uiso 1 1 calc R U . . .
H35C H 0.4510 -0.0660 0.1026 0.124 Uiso 1 1 calc R U . . .
C301 C 0.0349(12) 0.5119(10) 0.2348(7) 0.082(4) Uani 1 1 d . . . . .
H30C H 0.0429 0.4454 0.2502 0.098 Uiso 1 1 calc R U . . .
H30D H 0.0267 0.5145 0.1897 0.098 Uiso 1 1 calc R U . . .
C501 C -0.1129(8) 0.8084(10) 0.1773(6) 0.075(4) Uani 1 1 d . . . . .
H50E H -0.1550 0.8316 0.1469 0.090 Uiso 1 1 calc R U . . .
H50F H -0.1327 0.8653 0.2090 0.090 Uiso 1 1 calc R U . . .
C500 C -0.1399(8) 0.7273(10) 0.2182(7) 0.077(4) Uani 1 1 d . . . . .
H50G H -0.2170 0.7531 0.2432 0.093 Uiso 1 1 calc R U . . .
H50H H -0.1205 0.6705 0.1866 0.093 Uiso 1 1 calc R U . . .
C401 C -0.0599(9) 0.7668(9) 0.3634(5) 0.067(3) Uani 1 1 d . . . . .
H40C H -0.1008 0.8122 0.4054 0.081 Uiso 1 1 calc R U . . .
H40D H -0.0238 0.7001 0.3767 0.081 Uiso 1 1 calc R U . . .
C504 C 0.3168(9) 0.5986(11) 0.0527(6) 0.076(4) Uani 1 1 d . . . . .
H50I H 0.3507 0.5372 0.0726 0.091 Uiso 1 1 calc R U . . .
H50J H 0.3417 0.5836 0.0029 0.091 Uiso 1 1 calc R U . . .
C33 C 0.3215(9) 0.2402(14) 0.0038(6) 0.096(6) Uani 1 1 d . . . . .
H33 H 0.3016 0.2930 -0.0236 0.116 Uiso 1 1 calc R U . . .
C403 C 0.0754(12) 0.9249(11) 0.2696(7) 0.086(4) Uani 1 1 d . . . . .
H40E H 0.0522 0.9972 0.2662 0.103 Uiso 1 1 calc R U . . .
H40F H 0.1335 0.9017 0.2883 0.103 Uiso 1 1 calc R U . . .
C400 C -0.1361(9) 0.7630(10) 0.3303(6) 0.080(4) Uani 1 1 d . . . . .
H40G H -0.1896 0.7431 0.3638 0.096 Uiso 1 1 calc R U . . .
H40H H -0.1735 0.8301 0.3182 0.096 Uiso 1 1 calc R U . . .
C402 C -0.0173(11) 0.9013(9) 0.3160(7) 0.085(4) Uani 1 1 d . . . . .
H40I H -0.0444 0.9347 0.3621 0.102 Uiso 1 1 calc R U . . .
H40J H -0.0754 0.9251 0.2974 0.102 Uiso 1 1 calc R U . . .
C300 C -0.0617(11) 0.5869(12) 0.2835(7) 0.099(5) Uani 1 1 d . . . . .
H30E H -0.0565 0.5787 0.3295 0.119 Uiso 1 1 calc R U . . .
H30F H -0.1230 0.5737 0.2847 0.119 Uiso 1 1 calc R U . . .
C303 C 0.3335(9) 0.6383(13) 0.2476(7) 0.098(5) Uani 1 1 d . . . . .
H30G H 0.3051 0.7062 0.2690 0.118 Uiso 1 1 calc R U . . .
H30H H 0.3861 0.5945 0.2675 0.118 Uiso 1 1 calc R U . . .
C505 C 0.3491(10) 0.6713(13) 0.0660(6) 0.091(5) Uani 1 1 d . . . . .
H50K H 0.3203 0.7303 0.0423 0.110 Uiso 1 1 calc R U . . .
H50L H 0.4271 0.6453 0.0460 0.110 Uiso 1 1 calc R U . . .
C31 C 0.3601(10) 0.0667(15) 0.0289(8) 0.110(7) Uani 1 1 d . . . . .
H31 H 0.3634 0.0038 0.0184 0.133 Uiso 1 1 calc R U . . .
C304 C 0.3874(9) 0.6376(13) 0.1724(7) 0.098(5) Uani 1 1 d . . . . .
H30I H 0.4468 0.6575 0.1646 0.118 Uiso 1 1 calc R U . . .
H30J H 0.4169 0.5696 0.1509 0.118 Uiso 1 1 calc R U . . .
C32 C 0.3308(12) 0.148(2) -0.0137(9) 0.160(12) Uani 1 1 d . . . . .
C404 C 0.1991(13) 0.8848(12) 0.1509(10) 0.125(7) Uani 1 1 d . . . . .
H40K H 0.1988 0.9498 0.1601 0.150 Uiso 1 1 calc R U . . .
H40L H 0.1903 0.8846 0.1063 0.150 Uiso 1 1 calc R U . . .
C36 C 0.3017(19) 0.1178(18) -0.0729(12) 0.170(9) Uani 1 1 d . U . . .
H36A H 0.3067 0.1635 -0.1086 0.255 Uiso 1 1 calc R U . . .
H36B H 0.2295 0.1212 -0.0546 0.255 Uiso 1 1 calc R U . . .
H36C H 0.3509 0.0502 -0.0921 0.255 Uiso 1 1 calc R U . . .


_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 N4 2.419(6) . ?
Ce1 N3 2.463(6) . ?
Ce1 N1 2.463(7) . ?
Ce1 N2 2.464(5) . ?
Ce1 O200 2.713(5) . ?
Ce1 O201 2.820(5) . ?
Ce1 C104 2.909(7) . ?
Ce1 C100 2.912(7) . ?
Ce1 C102 2.920(8) . ?
Ce1 C101 2.925(8) . ?
Ce1 C103 2.936(8) . ?
Na1 O301 2.424(7) . ?
Na1 O300 2.444(7) . ?
Na1 O400 2.483(7) . ?
Na1 O500 2.487(7) . ?
Na1 O501 2.509(7) . ?
Na1 O401 2.530(9) . ?
Na1 N101 2.735(8) . ?
Na1 N100 2.758(8) . ?
O200 C200 1.394(9) . ?
O200 C201 1.435(9) . ?
O201 C202 1.429(9) . ?
O201 C203 1.438(10) . ?
N2 C6 1.343(9) . ?
N2 C3 1.377(9) . ?
N3 C7 1.356(9) . ?
N3 C10 1.387(9) . ?
N4 C15 1.384(10) . ?
N4 C12 1.409(9) . ?
N1 C17 1.374(9) . ?
N1 C1 1.385(9) . ?
O301 C01V 1.383(14) . ?
O301 C303 1.471(14) . ?
C3 C2 1.408(10) . ?
C3 C4 1.416(9) . ?
O500 C502 1.404(12) . ?
O500 C501 1.428(12) . ?
O300 C301 1.399(15) . ?
O300 C302 1.461(13) . ?
C2 C1 1.421(9) . ?
C2 C20 1.498(10) . ?
C5 C4 1.376(10) . ?
C5 C6 1.455(10) . ?
C5 H5 0.9300 . ?
C7 C8 1.408(11) . ?
C7 C6 1.420(11) . ?
O501 C503 1.395(11) . ?
O501 C504 1.449(13) . ?
C15 C16 1.397(11) . ?
C15 C14 1.452(11) . ?
C4 H4 0.9300 . ?
C16 C17 1.441(11) . ?
C16 C38 1.495(10) . ?
C201 C202 1.457(12) . ?
C201 H20A 0.9700 . ?
C201 H20B 0.9700 . ?
C17 C18 1.426(11) . ?
C100 C104 1.384(12) . ?
C100 C101 1.416(12) . ?
C100 H100 0.9300 . ?
O1 C41 1.377(10) . ?
O1 C44 1.435(14) . ?
C101 C102 1.410(11) . ?
C101 H101 0.9300 . ?
O400 C402 1.361(14) . ?
O400 C401 1.413(13) . ?
C19 C18 1.360(11) . ?
C19 C1 1.426(10) . ?
C19 H19 0.9300 . ?
C12 C11 1.389(11) . ?
C12 C13 1.432(10) . ?
C202 H20C 0.9700 . ?
C202 H20D 0.9700 . ?
C21 C20 1.390(10) . ?
C21 C22 1.403(11) . ?
C21 C26 1.490(11) . ?
C102 C103 1.378(14) . ?
C102 H102 0.9300 . ?
C11 C10 1.418(11) . ?
C11 C29 1.504(11) . ?
C14 C13 1.356(12) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C20 C25 1.408(11) . ?
C104 C103 1.416(12) . ?
C104 H104 0.9300 . ?
C9 C8 1.370(11) . ?
C9 C10 1.430(11) . ?
C9 H9 0.9300 . ?
C22 C23 1.391(12) . ?
C22 H22 0.9300 . ?
C200 H20E 0.9600 . ?
C200 H20F 0.9600 . ?
C200 H20G 0.9600 . ?
C13 H13 0.9300 . ?
N101 C304 1.411(14) . ?
N101 C405 1.419(15) . ?
N101 C505 1.502(15) . ?
O401 C404 1.405(15) . ?
O401 C403 1.433(15) . ?
C8 H8 0.9300 . ?
C103 H103 0.9300 . ?
C25 C24 1.385(11) . ?
C25 C28 1.519(11) . ?
C38 C39 1.374(13) . ?
C38 C43 1.379(12) . ?
C203 H20H 0.9600 . ?
C203 H20I 0.9600 . ?
C203 H20J 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C23 C24 1.378(11) . ?
C23 C27 1.526(11) . ?
N100 C400 1.461(14) . ?
N100 C500 1.470(15) . ?
N100 C300 1.479(17) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24 0.9300 . ?
C43 C42 1.394(11) . ?
C43 H43 0.9300 . ?
C29 C34 1.365(15) . ?
C29 C30 1.434(17) . ?
C42 C41 1.373(14) . ?
C42 H42 0.9300 . ?
C41 C40 1.375(15) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C34 C33 1.372(15) . ?
C34 C37 1.493(18) . ?
C503 C502 1.484(15) . ?
C503 H50A 0.9700 . ?
C503 H50B 0.9700 . ?
C39 C40 1.407(13) . ?
C39 H39 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C502 H50C 0.9700 . ?
C502 H50D 0.9700 . ?
C30 C31 1.412(17) . ?
C30 C35 1.513(19) . ?
C302 C01V 1.444(17) . ?
C302 H30A 0.9700 . ?
C302 H30B 0.9700 . ?
C01V H01A 0.9700 . ?
C01V H01B 0.9700 . ?
C405 C404 1.462(19) . ?
C405 H40A 0.9700 . ?
C405 H40B 0.9700 . ?
C40 H40 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C301 C300 1.447(18) . ?
C301 H30C 0.9700 . ?
C301 H30D 0.9700 . ?
C501 C500 1.501(17) . ?
C501 H50E 0.9700 . ?
C501 H50F 0.9700 . ?
C500 H50G 0.9700 . ?
C500 H50H 0.9700 . ?
C401 C400 1.497(17) . ?
C401 H40C 0.9700 . ?
C401 H40D 0.9700 . ?
C504 C505 1.386(18) . ?
C504 H50I 0.9700 . ?
C504 H50J 0.9700 . ?
C33 C32 1.35(3) . ?
C33 H33 0.9300 . ?
C403 C402 1.505(18) . ?
C403 H40E 0.9700 . ?
C403 H40F 0.9700 . ?
C400 H40G 0.9700 . ?
C400 H40H 0.9700 . ?
C402 H40I 0.9700 . ?
C402 H40J 0.9700 . ?
C300 H30E 0.9700 . ?
C300 H30F 0.9700 . ?
C303 C304 1.470(17) . ?
C303 H30G 0.9700 . ?
C303 H30H 0.9700 . ?
C505 H50K 0.9700 . ?
C505 H50L 0.9700 . ?
C31 C32 1.43(3) . ?
C31 H31 0.9300 . ?
C304 H30I 0.9700 . ?
C304 H30J 0.9700 . ?
C32 C36 1.55(2) . ?
C404 H40K 0.9700 . ?
C404 H40L 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ce1 N3 68.70(19) . . ?
N4 Ce1 N1 72.7(2) . . ?
N3 Ce1 N1 106.28(19) . . ?
N4 Ce1 N2 102.85(18) . . ?
N3 Ce1 N2 63.41(18) . . ?
N1 Ce1 N2 67.80(18) . . ?
N4 Ce1 O200 138.26(19) . . ?
N3 Ce1 O200 142.65(17) . . ?
N1 Ce1 O200 71.44(18) . . ?
N2 Ce1 O200 82.54(16) . . ?
N4 Ce1 O201 160.84(18) . . ?
N3 Ce1 O201 93.23(17) . . ?
N1 Ce1 O201 120.53(18) . . ?
N2 Ce1 O201 72.89(16) . . ?
O200 Ce1 O201 60.59(16) . . ?
N4 Ce1 C104 88.5(2) . . ?
N3 Ce1 C104 132.3(2) . . ?
N1 Ce1 C104 105.8(2) . . ?
N2 Ce1 C104 163.9(2) . . ?
O200 Ce1 C104 81.4(2) . . ?
O201 Ce1 C104 99.9(2) . . ?
N4 Ce1 C100 114.1(2) . . ?
N3 Ce1 C100 131.1(2) . . ?
N1 Ce1 C100 121.5(2) . . ?
N2 Ce1 C100 143.0(2) . . ?
O200 Ce1 C100 69.4(2) . . ?
O201 Ce1 C100 72.42(19) . . ?
C104 Ce1 C100 27.5(2) . . ?
N4 Ce1 C102 83.7(2) . . ?
N3 Ce1 C102 89.3(2) . . ?
N1 Ce1 C102 143.9(2) . . ?
N2 Ce1 C102 146.0(2) . . ?
O200 Ce1 C102 114.8(2) . . ?
O201 Ce1 C102 90.0(2) . . ?
C104 Ce1 C102 45.5(3) . . ?
C100 Ce1 C102 45.8(2) . . ?
N4 Ce1 C101 111.2(2) . . ?
N3 Ce1 C101 103.2(2) . . ?
N1 Ce1 C101 149.3(2) . . ?
N2 Ce1 C101 135.5(2) . . ?
O200 Ce1 C101 90.1(2) . . ?
O201 Ce1 C101 65.45(19) . . ?
C104 Ce1 C101 45.8(3) . . ?
C100 Ce1 C101 28.1(2) . . ?
C102 Ce1 C101 27.9(2) . . ?
N4 Ce1 C103 69.7(2) . . ?
N3 Ce1 C103 104.7(2) . . ?
N1 Ce1 C103 116.8(3) . . ?
N2 Ce1 C103 168.0(2) . . ?
O200 Ce1 C103 109.3(2) . . ?
O201 Ce1 C103 110.9(2) . . ?
C104 Ce1 C103 28.0(2) . . ?
C100 Ce1 C103 45.7(2) . . ?
C102 Ce1 C103 27.2(3) . . ?
C101 Ce1 C103 45.6(3) . . ?
O301 Na1 O300 66.9(2) . . ?
O301 Na1 O400 82.3(3) . . ?
O300 Na1 O400 107.1(3) . . ?
O301 Na1 O500 173.4(3) . . ?
O300 Na1 O500 108.8(3) . . ?
O400 Na1 O500 104.0(3) . . ?
O301 Na1 O501 108.4(2) . . ?
O300 Na1 O501 83.9(3) . . ?
O400 Na1 O501 167.3(3) . . ?
O500 Na1 O501 65.6(2) . . ?
O301 Na1 O401 105.5(3) . . ?
O300 Na1 O401 170.6(3) . . ?
O400 Na1 O401 65.4(3) . . ?
O500 Na1 O401 79.3(3) . . ?
O501 Na1 O401 104.2(3) . . ?
O301 Na1 N101 68.0(3) . . ?
O300 Na1 N101 113.5(3) . . ?
O400 Na1 N101 112.2(3) . . ?
O500 Na1 N101 110.6(3) . . ?
O501 Na1 N101 67.3(3) . . ?
O401 Na1 N101 66.6(3) . . ?
O301 Na1 N100 113.8(3) . . ?
O300 Na1 N100 67.6(3) . . ?
O400 Na1 N100 68.3(3) . . ?
O500 Na1 N100 67.6(3) . . ?
O501 Na1 N100 111.8(3) . . ?
O401 Na1 N100 112.5(3) . . ?
N101 Na1 N100 178.2(3) . . ?
C200 O200 C201 113.3(6) . . ?
C200 O200 Ce1 119.9(4) . . ?
C201 O200 Ce1 119.4(5) . . ?
C202 O201 C203 113.0(6) . . ?
C202 O201 Ce1 110.2(4) . . ?
C203 O201 Ce1 116.1(5) . . ?
C6 N2 C3 108.4(5) . . ?
C6 N2 Ce1 117.5(5) . . ?
C3 N2 Ce1 133.6(4) . . ?
C7 N3 C10 107.2(6) . . ?
C7 N3 Ce1 119.1(4) . . ?
C10 N3 Ce1 133.7(5) . . ?
C15 N4 C12 107.8(6) . . ?
C15 N4 Ce1 116.7(4) . . ?
C12 N4 Ce1 125.5(5) . . ?
C17 N1 C1 108.2(6) . . ?
C17 N1 Ce1 117.6(5) . . ?
C1 N1 Ce1 126.8(5) . . ?
C01V O301 C303 113.7(9) . . ?
C01V O301 Na1 115.7(6) . . ?
C303 O301 Na1 112.0(7) . . ?
N2 C3 C2 121.7(6) . . ?
N2 C3 C4 108.9(6) . . ?
C2 C3 C4 128.0(7) . . ?
C502 O500 C501 115.8(8) . . ?
C502 O500 Na1 113.5(6) . . ?
C501 O500 Na1 113.0(6) . . ?
C301 O300 C302 117.7(9) . . ?
C301 O300 Na1 115.3(7) . . ?
C302 O300 Na1 112.2(6) . . ?
C3 C2 C1 123.2(6) . . ?
C3 C2 C20 118.1(6) . . ?
C1 C2 C20 118.1(6) . . ?
C4 C5 C6 106.1(6) . . ?
C4 C5 H5 126.9 . . ?
C6 C5 H5 126.9 . . ?
N3 C7 C8 110.2(7) . . ?
N3 C7 C6 114.0(6) . . ?
C8 C7 C6 132.5(7) . . ?
C503 O501 C504 112.7(8) . . ?
C503 O501 Na1 115.5(6) . . ?
C504 O501 Na1 113.3(6) . . ?
N4 C15 C16 125.5(7) . . ?
N4 C15 C14 107.1(7) . . ?
C16 C15 C14 127.3(7) . . ?
C5 C4 C3 107.5(6) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
C15 C16 C17 125.8(6) . . ?
C15 C16 C38 118.4(7) . . ?
C17 C16 C38 115.5(7) . . ?
N2 C6 C7 117.3(6) . . ?
N2 C6 C5 108.8(7) . . ?
C7 C6 C5 132.5(6) . . ?
O200 C201 C202 109.8(6) . . ?
O200 C201 H20A 109.7 . . ?
C202 C201 H20A 109.7 . . ?
O200 C201 H20B 109.7 . . ?
C202 C201 H20B 109.7 . . ?
H20A C201 H20B 108.2 . . ?
N1 C17 C18 107.7(6) . . ?
N1 C17 C16 123.3(7) . . ?
C18 C17 C16 128.7(7) . . ?
C104 C100 C101 108.2(8) . . ?
C104 C100 Ce1 76.1(4) . . ?
C101 C100 Ce1 76.5(4) . . ?
C104 C100 H100 125.9 . . ?
C101 C100 H100 125.9 . . ?
Ce1 C100 H100 113.8 . . ?
C41 O1 C44 116.3(9) . . ?
C102 C101 C100 106.7(8) . . ?
C102 C101 Ce1 75.8(5) . . ?
C100 C101 Ce1 75.5(5) . . ?
C102 C101 H101 126.6 . . ?
C100 C101 H101 126.6 . . ?
Ce1 C101 H101 114.5 . . ?
C402 O400 C401 114.3(9) . . ?
C402 O400 Na1 115.7(7) . . ?
C401 O400 Na1 111.7(6) . . ?
C18 C19 C1 107.0(7) . . ?
C18 C19 H19 126.5 . . ?
C1 C19 H19 126.5 . . ?
C11 C12 N4 125.8(6) . . ?
C11 C12 C13 125.8(7) . . ?
N4 C12 C13 108.3(7) . . ?
N1 C1 C2 125.6(7) . . ?
N1 C1 C19 108.3(6) . . ?
C2 C1 C19 125.6(7) . . ?
O201 C202 C201 110.4(6) . . ?
O201 C202 H20C 109.6 . . ?
C201 C202 H20C 109.6 . . ?
O201 C202 H20D 109.6 . . ?
C201 C202 H20D 109.6 . . ?
H20C C202 H20D 108.1 . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 C26 120.9(7) . . ?
C22 C21 C26 119.7(7) . . ?
C103 C102 C101 109.1(8) . . ?
C103 C102 Ce1 77.0(5) . . ?
C101 C102 Ce1 76.2(4) . . ?
C103 C102 H102 125.5 . . ?
C101 C102 H102 125.5 . . ?
Ce1 C102 H102 113.5 . . ?
C12 C11 C10 123.7(7) . . ?
C12 C11 C29 119.2(8) . . ?
C10 C11 C29 116.3(7) . . ?
C13 C14 C15 109.0(7) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 H14 125.5 . . ?
C19 C18 C17 108.7(7) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
C21 C20 C25 119.4(7) . . ?
C21 C20 C2 120.9(7) . . ?
C25 C20 C2 119.7(7) . . ?
C100 C104 C103 108.3(8) . . ?
C100 C104 Ce1 76.4(4) . . ?
C103 C104 Ce1 77.0(4) . . ?
C100 C104 H104 125.8 . . ?
C103 C104 H104 125.8 . . ?
Ce1 C104 H104 113.1 . . ?
C8 C9 C10 107.3(7) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
C23 C22 C21 121.3(8) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
N3 C10 C11 121.0(7) . . ?
N3 C10 C9 108.0(6) . . ?
C11 C10 C9 128.8(7) . . ?
O200 C200 H20E 109.5 . . ?
O200 C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O200 C200 H20G 109.5 . . ?
H20E C200 H20G 109.5 . . ?
H20F C200 H20G 109.5 . . ?
C14 C13 C12 107.4(7) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
C304 N101 C405 113.0(11) . . ?
C304 N101 C505 111.6(11) . . ?
C405 N101 C505 108.6(10) . . ?
C304 N101 Na1 108.1(7) . . ?
C405 N101 Na1 108.8(6) . . ?
C505 N101 Na1 106.6(6) . . ?
C404 O401 C403 116.8(12) . . ?
C404 O401 Na1 114.6(8) . . ?
C403 O401 Na1 114.3(8) . . ?
C9 C8 C7 107.0(7) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C102 C103 C104 107.6(8) . . ?
C102 C103 Ce1 75.8(5) . . ?
C104 C103 Ce1 74.9(5) . . ?
C102 C103 H103 126.2 . . ?
C104 C103 H103 126.2 . . ?
Ce1 C103 H103 115.4 . . ?
C24 C25 C20 119.4(7) . . ?
C24 C25 C28 120.6(7) . . ?
C20 C25 C28 120.0(7) . . ?
C39 C38 C43 116.0(8) . . ?
C39 C38 C16 123.0(8) . . ?
C43 C38 C16 121.0(8) . . ?
O201 C203 H20H 109.5 . . ?
O201 C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
O201 C203 H20J 109.5 . . ?
H20H C203 H20J 109.5 . . ?
H20I C203 H20J 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C23 C22 118.1(7) . . ?
C24 C23 C27 120.5(8) . . ?
C22 C23 C27 121.4(8) . . ?
C400 N100 C500 111.1(9) . . ?
C400 N100 C300 113.1(10) . . ?
C500 N100 C300 113.2(10) . . ?
C400 N100 Na1 106.2(7) . . ?
C500 N100 Na1 107.3(6) . . ?
C300 N100 Na1 105.3(7) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C24 C25 122.1(8) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C38 C43 C42 123.5(10) . . ?
C38 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C34 C29 C30 117.9(10) . . ?
C34 C29 C11 123.5(10) . . ?
C30 C29 C11 117.9(10) . . ?
C41 C42 C43 118.4(9) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C41 C40 120.7(8) . . ?
C42 C41 O1 125.4(9) . . ?
C40 C41 O1 114.0(10) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C34 C33 123.3(13) . . ?
C29 C34 C37 119.6(9) . . ?
C33 C34 C37 117.1(12) . . ?
O501 C503 C502 106.3(8) . . ?
O501 C503 H50A 110.5 . . ?
C502 C503 H50A 110.5 . . ?
O501 C503 H50B 110.5 . . ?
C502 C503 H50B 110.5 . . ?
H50A C503 H50B 108.7 . . ?
C38 C39 C40 122.6(9) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O500 C502 C503 109.6(9) . . ?
O500 C502 H50C 109.8 . . ?
C503 C502 H50C 109.8 . . ?
O500 C502 H50D 109.8 . . ?
C503 C502 H50D 109.8 . . ?
H50C C502 H50D 108.2 . . ?
C31 C30 C29 119.1(15) . . ?
C31 C30 C35 119.2(15) . . ?
C29 C30 C35 121.7(10) . . ?
C01V C302 O300 108.7(9) . . ?
C01V C302 H30A 110.0 . . ?
O300 C302 H30A 110.0 . . ?
C01V C302 H30B 110.0 . . ?
O300 C302 H30B 110.0 . . ?
H30A C302 H30B 108.3 . . ?
O301 C01V C302 106.6(9) . . ?
O301 C01V H01A 110.4 . . ?
C302 C01V H01A 110.4 . . ?
O301 C01V H01B 110.4 . . ?
C302 C01V H01B 110.4 . . ?
H01A C01V H01B 108.6 . . ?
N101 C405 C404 117.2(11) . . ?
N101 C405 H40A 108.0 . . ?
C404 C405 H40A 108.0 . . ?
N101 C405 H40B 108.0 . . ?
C404 C405 H40B 108.0 . . ?
H40A C405 H40B 107.2 . . ?
C41 C40 C39 118.8(10) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O300 C301 C300 113.2(11) . . ?
O300 C301 H30C 108.9 . . ?
C300 C301 H30C 108.9 . . ?
O300 C301 H30D 108.9 . . ?
C300 C301 H30D 108.9 . . ?
H30C C301 H30D 107.8 . . ?
O500 C501 C500 112.1(9) . . ?
O500 C501 H50E 109.2 . . ?
C500 C501 H50E 109.2 . . ?
O500 C501 H50F 109.2 . . ?
C500 C501 H50F 109.2 . . ?
H50E C501 H50F 107.9 . . ?
N100 C500 C501 111.6(9) . . ?
N100 C500 H50G 109.3 . . ?
C501 C500 H50G 109.3 . . ?
N100 C500 H50H 109.3 . . ?
C501 C500 H50H 109.3 . . ?
H50G C500 H50H 108.0 . . ?
O400 C401 C400 113.0(9) . . ?
O400 C401 H40C 109.0 . . ?
C400 C401 H40C 109.0 . . ?
O400 C401 H40D 109.0 . . ?
C400 C401 H40D 109.0 . . ?
H40C C401 H40D 107.8 . . ?
C505 C504 O501 113.4(11) . . ?
C505 C504 H50I 108.9 . . ?
O501 C504 H50I 108.9 . . ?
C505 C504 H50J 108.9 . . ?
O501 C504 H50J 108.9 . . ?
H50I C504 H50J 107.7 . . ?
C32 C33 C34 120.4(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
O401 C403 C402 107.3(11) . . ?
O401 C403 H40E 110.3 . . ?
C402 C403 H40E 110.3 . . ?
O401 C403 H40F 110.3 . . ?
C402 C403 H40F 110.3 . . ?
H40E C403 H40F 108.5 . . ?
N100 C400 C401 113.2(9) . . ?
N100 C400 H40G 108.9 . . ?
C401 C400 H40G 108.9 . . ?
N100 C400 H40H 108.9 . . ?
C401 C400 H40H 108.9 . . ?
H40G C400 H40H 107.7 . . ?
O400 C402 C403 108.3(10) . . ?
O400 C402 H40I 110.0 . . ?
C403 C402 H40I 110.0 . . ?
O400 C402 H40J 110.0 . . ?
C403 C402 H40J 110.0 . . ?
H40I C402 H40J 108.4 . . ?
C301 C300 N100 115.1(9) . . ?
C301 C300 H30E 108.5 . . ?
N100 C300 H30E 108.5 . . ?
C301 C300 H30F 108.5 . . ?
N100 C300 H30F 108.5 . . ?
H30E C300 H30F 107.5 . . ?
C304 C303 O301 112.8(10) . . ?
C304 C303 H30G 109.0 . . ?
O301 C303 H30G 109.0 . . ?
C304 C303 H30H 109.0 . . ?
O301 C303 H30H 109.0 . . ?
H30G C303 H30H 107.8 . . ?
C504 C505 N101 115.4(10) . . ?
C504 C505 H50K 108.4 . . ?
N101 C505 H50K 108.4 . . ?
C504 C505 H50L 108.4 . . ?
N101 C505 H50L 108.4 . . ?
H50K C505 H50L 107.5 . . ?
C30 C31 C32 119.2(17) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N101 C304 C303 111.3(10) . . ?
N101 C304 H30I 109.4 . . ?
C303 C304 H30I 109.4 . . ?
N101 C304 H30J 109.4 . . ?
C303 C304 H30J 109.4 . . ?
H30I C304 H30J 108.0 . . ?
C33 C32 C31 119.9(13) . . ?
C33 C32 C36 127(2) . . ?
C31 C32 C36 112(2) . . ?
O401 C404 C405 113.4(12) . . ?
O401 C404 H40K 108.9 . . ?
C405 C404 H40K 108.9 . . ?
O401 C404 H40L 108.9 . . ?
C405 C404 H40L 108.9 . . ?
H40K C404 H40L 107.7 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         3.866
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.140

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 0.000 228 59 ' '
2 0.000 0.000 0.500 406 107 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
