# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_40281
_database_code_depnum_ccdc_archive 'CCDC 1950266'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C58 H71 Ce F12 K N6 O8'
_chemical_formula_sum            'C58 H71 Ce F12 K N6 O8'
_chemical_formula_weight         1387.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   25.0707(10)
_cell_length_b                   15.4308(6)
_cell_length_c                   16.9537(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.9210(10)
_cell_angle_gamma                90
_cell_volume                     6307.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9679
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.541
_cell_measurement_theta_min      2.920
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            203202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                12166
_reflns_number_total             14515
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.909
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         14515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0058P)²+18.7323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0789
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.78629(2) 0.44568(2) 0.60515(2) 0.01177(4) Uani 1 1 d . . . . .
K1 K 0.66158(3) 0.42869(4) 0.38472(4) 0.02093(14) Uani 1 1 d . . . . .
F1 F 0.97537(7) 0.25804(14) 0.48509(11) 0.0328(5) Uani 1 1 d . . . . .
F2 F 1.01142(7) 0.27208(13) 0.61423(11) 0.0282(4) Uani 1 1 d . . . . .
F3 F 1.01474(7) 0.14973(12) 0.55634(13) 0.0334(5) Uani 1 1 d . . . . .
F4 F 0.86864(9) 0.03645(14) 0.75295(11) 0.0389(5) Uani 1 1 d . . . . .
F5 F 0.90297(9) -0.04202(14) 0.67395(16) 0.0474(6) Uani 1 1 d . . . . .
F6 F 0.81529(7) -0.01789(12) 0.64355(11) 0.0282(4) Uani 1 1 d . . . . .
F7 F 0.58217(8) -0.06925(12) 0.49617(12) 0.0344(5) Uani 1 1 d . . . . .
F8 F 0.60121(8) -0.04912(13) 0.38186(12) 0.0322(4) Uani 1 1 d . . . . .
F9 F 0.51872(8) -0.02384(13) 0.39340(14) 0.0421(5) Uani 1 1 d . . . . .
F10 F 0.53880(9) 0.35722(14) 0.52128(18) 0.0532(7) Uani 1 1 d . . . . .
F11 F 0.50642(10) 0.25276(17) 0.57881(15) 0.0547(7) Uani 1 1 d . . . . .
F12 F 0.47598(9) 0.27477(16) 0.45097(16) 0.0522(6) Uani 1 1 d . . . . .
O1 O 0.75174(8) 0.50107(12) 0.48087(12) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.73755(8) 0.41388(12) 0.68955(12) 0.0168(4) Uani 1 1 d . . . . .
O3 O 0.86923(8) 0.39304(12) 0.64505(11) 0.0145(4) Uani 1 1 d . . . . .
O4 O 0.70941(8) 0.35520(13) 0.52576(12) 0.0168(4) Uani 1 1 d . . . . .
O5 O 0.57308(10) 0.31718(16) 0.32119(14) 0.0363(6) Uani 1 1 d . . . . .
O6 O 0.55869(10) 0.49682(18) 0.33439(17) 0.0415(6) Uani 1 1 d . . . . .
O7 O 0.66165(10) 0.51974(18) 0.23931(14) 0.0386(6) Uani 1 1 d . . . . .
O8 O 0.70112(11) 0.34741(18) 0.27571(16) 0.0413(6) Uani 1 1 d . . . . .
N1 N 0.79134(9) 0.57003(15) 0.50255(14) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.72663(9) 0.50388(15) 0.69974(14) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.88454(9) 0.45134(14) 0.71290(13) 0.0121(4) Uani 1 1 d . . . . .
N4 N 0.82661(9) 0.63748(15) 0.69323(14) 0.0138(5) Uani 1 1 d . . . . .
N5 N 0.79296(9) 0.30003(15) 0.54896(14) 0.0162(5) Uani 1 1 d . . . . .
N6 N 0.71695(9) 0.20384(15) 0.51138(14) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.83026(11) 0.70273(18) 0.63108(17) 0.0170(6) Uani 1 1 d . . . . .
H1a H 0.860848 0.686480 0.607457 0.020 Uiso 1 1 calc R . . . .
H1b H 0.839636 0.759562 0.658478 0.020 Uiso 1 1 calc R . . . .
C2 C 0.77756(12) 0.71215(19) 0.56223(18) 0.0186(6) Uani 1 1 d . . . . .
C3 C 0.74489(13) 0.7859(2) 0.5609(2) 0.0242(7) Uani 1 1 d . . . . .
H3 H 0.756461 0.828028 0.603044 0.029 Uiso 1 1 calc R . . . .
C4 C 0.69619(14) 0.7990(2) 0.4998(2) 0.0306(8) Uani 1 1 d . . . . .
H4 H 0.674961 0.850139 0.499304 0.037 Uiso 1 1 calc R . . . .
C5 C 0.67874(13) 0.7369(2) 0.4395(2) 0.0297(7) Uani 1 1 d . . . . .
H5 H 0.645193 0.745139 0.397416 0.036 Uiso 1 1 calc R . . . .
C6 C 0.70998(12) 0.6627(2) 0.44003(19) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.697417 0.620126 0.398629 0.028 Uiso 1 1 calc R . . . .
C7 C 0.75979(11) 0.64979(19) 0.50086(17) 0.0173(6) Uani 1 1 d . . . . .
C8 C 0.82793(11) 0.56793(19) 0.44365(17) 0.0178(6) Uani 1 1 d . . . . .
C9 C 0.87455(12) 0.6339(2) 0.47205(19) 0.0223(6) Uani 1 1 d . . . . .
H9a H 0.858639 0.691549 0.474214 0.033 Uiso 1 1 calc GR . . . .
H9b H 0.897352 0.634557 0.433449 0.033 Uiso 1 1 calc GR . . . .
H9c H 0.897618 0.617923 0.526728 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.85296(13) 0.4774(2) 0.44876(18) 0.0212(6) Uani 1 1 d . . . . .
H10a H 0.872967 0.464523 0.505807 0.032 Uiso 1 1 calc GR . . . .
H10b H 0.878710 0.474691 0.414552 0.032 Uiso 1 1 calc GR . . . .
H10c H 0.823283 0.434793 0.429206 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.79486(13) 0.5880(2) 0.35541(18) 0.0239(6) Uani 1 1 d . . . . .
H11a H 0.762995 0.548748 0.339017 0.036 Uiso 1 1 calc GR . . . .
H11b H 0.818669 0.579993 0.318783 0.036 Uiso 1 1 calc GR . . . .
H11c H 0.781747 0.648064 0.351919 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.78540(12) 0.66781(18) 0.73513(17) 0.0172(6) Uani 1 1 d . . . . .
H12a H 0.748870 0.673975 0.694248 0.021 Uiso 1 1 calc R . . . .
H12b H 0.796614 0.725635 0.759335 0.021 Uiso 1 1 calc R . . . .
C13 C 0.77990(11) 0.60670(18) 0.80173(17) 0.0163(6) Uani 1 1 d . . . . .
C14 C 0.80394(13) 0.6282(2) 0.88410(18) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.821277 0.683125 0.897106 0.028 Uiso 1 1 calc R . . . .
C15 C 0.80309(13) 0.5716(2) 0.94699(18) 0.0258(7) Uani 1 1 d . . . . .
H15 H 0.819999 0.587487 1.002346 0.031 Uiso 1 1 calc R . . . .
C16 C 0.77755(13) 0.4917(2) 0.92907(19) 0.0245(7) Uani 1 1 d . . . . .
H16 H 0.777104 0.452365 0.972028 0.029 Uiso 1 1 calc R . . . .
C17 C 0.75263(12) 0.4692(2) 0.84814(18) 0.0203(6) Uani 1 1 d . . . . .
H17 H 0.735103 0.414369 0.835803 0.024 Uiso 1 1 calc R . . . .
C18 C 0.75307(11) 0.52649(19) 0.78472(17) 0.0168(6) Uani 1 1 d . . . . .
C19 C 0.66373(11) 0.5177(2) 0.67379(18) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.64961(13) 0.6067(2) 0.7025(2) 0.0318(8) Uani 1 1 d . . . . .
H20a H 0.663957 0.610639 0.762273 0.048 Uiso 1 1 calc GR . . . .
H20b H 0.609265 0.614391 0.686704 0.048 Uiso 1 1 calc GR . . . .
H20c H 0.666573 0.652043 0.676869 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.63426(12) 0.4474(2) 0.7091(2) 0.0282(7) Uani 1 1 d . . . . .
H21a H 0.645858 0.390268 0.694702 0.042 Uiso 1 1 calc GR . . . .
H21b H 0.594057 0.453586 0.686444 0.042 Uiso 1 1 calc GR . . . .
H21c H 0.643939 0.453125 0.768955 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.64513(12) 0.5146(2) 0.58039(19) 0.0253(7) Uani 1 1 d . . . . .
H22a H 0.664260 0.560031 0.558239 0.038 Uiso 1 1 calc GR . . . .
H22b H 0.604979 0.524053 0.561237 0.038 Uiso 1 1 calc GR . . . .
H22c H 0.654185 0.457851 0.561619 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.88175(11) 0.63402(18) 0.75437(17) 0.0168(6) Uani 1 1 d . . . . .
H23a H 0.879216 0.597704 0.801348 0.020 Uiso 1 1 calc R . . . .
H23b H 0.892656 0.693190 0.775201 0.020 Uiso 1 1 calc R . . . .
C24 C 0.92554(11) 0.59752(18) 0.71842(16) 0.0147(5) Uani 1 1 d . . . . .
C25 C 0.96637(11) 0.65201(19) 0.70371(18) 0.0189(6) Uani 1 1 d . . . . .
H25 H 0.967505 0.711080 0.719885 0.023 Uiso 1 1 calc R . . . .
C26 C 1.00522(12) 0.6214(2) 0.66595(19) 0.0225(6) Uani 1 1 d . . . . .
H26 H 1.033448 0.658814 0.658119 0.027 Uiso 1 1 calc R . . . .
C27 C 1.00267(11) 0.5362(2) 0.63972(18) 0.0215(6) Uani 1 1 d . . . . .
H27 H 1.028066 0.515658 0.611464 0.026 Uiso 1 1 calc R . . . .
C28 C 0.96309(11) 0.48079(19) 0.65468(17) 0.0173(6) Uani 1 1 d . . . . .
H28 H 0.961502 0.422269 0.636772 0.021 Uiso 1 1 calc R . . . .
C29 C 0.92542(11) 0.51056(18) 0.69603(16) 0.0136(5) Uani 1 1 d . . . . .
C30 C 0.90632(11) 0.39698(18) 0.79007(17) 0.0161(6) Uani 1 1 d . . . . .
C31 C 0.91775(13) 0.4560(2) 0.86544(17) 0.0222(6) Uani 1 1 d . . . . .
H31a H 0.944599 0.500738 0.861242 0.033 Uiso 1 1 calc GR . . . .
H31b H 0.932859 0.421538 0.915090 0.033 Uiso 1 1 calc GR . . . .
H31c H 0.883103 0.483616 0.868232 0.033 Uiso 1 1 calc GR . . . .
C32 C 0.95940(12) 0.3488(2) 0.78910(19) 0.0216(6) Uani 1 1 d . . . . .
H32a H 0.952600 0.313554 0.739224 0.032 Uiso 1 1 calc GR . . . .
H32b H 0.970720 0.311103 0.837356 0.032 Uiso 1 1 calc GR . . . .
H32c H 0.988904 0.390762 0.790099 0.032 Uiso 1 1 calc GR . . . .
C33 C 0.86169(12) 0.33187(19) 0.79411(18) 0.0210(6) Uani 1 1 d . . . . .
H33a H 0.826547 0.362271 0.788659 0.032 Uiso 1 1 calc GR . . . .
H33b H 0.872585 0.301482 0.846870 0.032 Uiso 1 1 calc GR . . . .
H33c H 0.857165 0.289844 0.749416 0.032 Uiso 1 1 calc GR . . . .
C34 C 0.73750(11) 0.28330(18) 0.52831(16) 0.0148(5) Uani 1 1 d . . . . .
C35 C 0.83335(11) 0.23541(18) 0.56684(16) 0.0139(5) Uani 1 1 d . . . . .
C36 C 0.88388(11) 0.25176(18) 0.54959(16) 0.0145(5) Uani 1 1 d . . . . .
H36 H 0.888405 0.303820 0.522209 0.017 Uiso 1 1 calc R . . . .
C37 C 0.92747(11) 0.19336(18) 0.57172(16) 0.0150(5) Uani 1 1 d . . . . .
C38 C 0.92294(11) 0.11595(19) 0.61149(17) 0.0171(6) Uani 1 1 d . . . . .
H38 H 0.952975 0.076243 0.626821 0.021 Uiso 1 1 calc R . . . .
C39 C 0.87245(12) 0.09930(18) 0.62781(17) 0.0171(6) Uani 1 1 d . . . . .
C40 C 0.82869(11) 0.15760(19) 0.60651(16) 0.0168(6) Uani 1 1 d . . . . .
H40 H 0.794956 0.144345 0.619134 0.020 Uiso 1 1 calc R . . . .
C41 C 0.98185(11) 0.21760(19) 0.55671(17) 0.0176(6) Uani 1 1 d . . . . .
C42 C 0.86550(12) 0.0194(2) 0.67348(19) 0.0237(6) Uani 1 1 d . . . . .
C43 C 0.66110(11) 0.18638(18) 0.49826(17) 0.0166(6) Uani 1 1 d . . . . .
C44 C 0.64358(11) 0.10238(19) 0.46950(17) 0.0177(6) Uani 1 1 d . . . . .
H44 H 0.669943 0.062800 0.459292 0.021 Uiso 1 1 calc R . . . .
C45 C 0.58868(12) 0.07607(19) 0.45572(17) 0.0192(6) Uani 1 1 d . . . . .
C46 C 0.54870(12) 0.1318(2) 0.46888(18) 0.0207(6) Uani 1 1 d . . . . .
H46 H 0.511132 0.114074 0.458695 0.025 Uiso 1 1 calc R . . . .
C47 C 0.56542(12) 0.2143(2) 0.49743(19) 0.0215(6) Uani 1 1 d . . . . .
C48 C 0.62007(12) 0.24130(19) 0.51365(18) 0.0185(6) Uani 1 1 d . . . . .
H48 H 0.630050 0.297576 0.535435 0.022 Uiso 1 1 calc R . . . .
C49 C 0.57289(12) -0.0152(2) 0.4310(2) 0.0245(7) Uani 1 1 d . . . . .
C50 C 0.52243(13) 0.2746(2) 0.5125(2) 0.0297(7) Uani 1 1 d . . . . .
C51 C 0.53037(15) 0.3619(3) 0.2661(2) 0.0424(10) Uani 1 1 d . . . . .
H51a H 0.498245 0.322906 0.245246 0.051 Uiso 1 1 calc R . . . .
H51b H 0.543097 0.382074 0.218894 0.051 Uiso 1 1 calc R . . . .
C52 C 0.51332(14) 0.4383(3) 0.3086(2) 0.0409(9) Uani 1 1 d . . . . .
H52a H 0.481532 0.468163 0.270590 0.049 Uiso 1 1 calc R . . . .
H52b H 0.501562 0.418287 0.356682 0.049 Uiso 1 1 calc R . . . .
C53 C 0.58682(18) 0.2398(3) 0.2866(2) 0.0456(10) Uani 1 1 d . . . . .
H53a H 0.599879 0.253790 0.238612 0.068 Uiso 1 1 calc GR . . . .
H53b H 0.553945 0.202654 0.269752 0.068 Uiso 1 1 calc GR . . . .
H53c H 0.616166 0.209359 0.327307 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.54346(17) 0.5719(3) 0.3706(3) 0.0536(12) Uani 1 1 d . . . . .
H54a H 0.528869 0.555192 0.416437 0.080 Uiso 1 1 calc GR . . . .
H54b H 0.514897 0.603543 0.329659 0.080 Uiso 1 1 calc GR . . . .
H54c H 0.576057 0.609057 0.390814 0.080 Uiso 1 1 calc GR . . . .
C55 C 0.66436(18) 0.4604(3) 0.1768(2) 0.0518(12) Uani 1 1 d . . . . .
H55a H 0.671269 0.492284 0.129937 0.062 Uiso 1 1 calc R . . . .
H55b H 0.628447 0.429783 0.157208 0.062 Uiso 1 1 calc R . . . .
C56 C 0.70980(16) 0.3957(3) 0.2084(2) 0.0442(10) Uani 1 1 d . . . . .
H56a H 0.711377 0.355385 0.163644 0.053 Uiso 1 1 calc R . . . .
H56b H 0.745818 0.426309 0.226190 0.053 Uiso 1 1 calc R . . . .
C57 C 0.6245(2) 0.5880(3) 0.2085(3) 0.0565(12) Uani 1 1 d . . . . .
H57a H 0.587666 0.564274 0.182198 0.085 Uiso 1 1 calc GR . . . .
H57b H 0.637676 0.621148 0.168233 0.085 Uiso 1 1 calc GR . . . .
H57c H 0.622315 0.626236 0.253717 0.085 Uiso 1 1 calc GR . . . .
C58 C 0.7422(2) 0.2833(3) 0.3039(3) 0.0623(14) Uani 1 1 d . . . . .
H58a H 0.778970 0.310135 0.316689 0.093 Uiso 1 1 calc GR . . . .
H58b H 0.739125 0.239306 0.261233 0.093 Uiso 1 1 calc GR . . . .
H58c H 0.736848 0.256014 0.353415 0.093 Uiso 1 1 calc GR . . . .


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 K1 4.1713(6) . ?
Ce1 O1 2.2179(19) . ?
Ce1 O2 2.1773(19) . ?
Ce1 O3 2.1608(18) . ?
Ce1 O4 2.4602(19) . ?
Ce1 N1 2.616(2) . ?
Ce1 N2 2.633(2) . ?
Ce1 N3 2.635(2) . ?
Ce1 N5 2.465(2) . ?
Ce1 C34 2.932(3) . ?
K1 O1 2.644(2) . ?
K1 O4 2.621(2) . ?
K1 O5 2.781(3) . ?
K1 O6 2.698(2) . ?
K1 O7 2.838(3) . ?
K1 O8 2.641(2) . ?
F1 C41 1.335(3) . ?
F2 C41 1.346(3) . ?
F3 C41 1.334(3) . ?
F4 C42 1.354(4) . ?
F5 C42 1.333(4) . ?
F6 C42 1.350(3) . ?
F7 C49 1.353(4) . ?
F8 C49 1.340(4) . ?
F9 C49 1.339(3) . ?
F10 C50 1.335(4) . ?
F11 C50 1.337(4) . ?
F12 C50 1.333(4) . ?
O1 N1 1.433(3) . ?
O2 N2 1.435(3) . ?
O3 N3 1.428(3) . ?
O4 C34 1.309(3) . ?
O5 C51 1.395(4) . ?
O5 C53 1.414(4) . ?
O6 C52 1.424(5) . ?
O6 C54 1.412(5) . ?
O7 C55 1.416(5) . ?
O7 C57 1.409(5) . ?
O8 C56 1.429(5) . ?
O8 C58 1.413(5) . ?
N1 C7 1.459(4) . ?
N1 C8 1.530(3) . ?
N2 C18 1.454(4) . ?
N2 C19 1.531(3) . ?
N3 C29 1.459(3) . ?
N3 C30 1.524(3) . ?
N4 C1 1.478(3) . ?
N4 C12 1.481(3) . ?
N4 C23 1.484(3) . ?
N5 C34 1.362(3) . ?
N5 C35 1.394(3) . ?
N6 C34 1.330(4) . ?
N6 C43 1.383(3) . ?
C1 C2 1.511(4) . ?
C2 C3 1.399(4) . ?
C2 C7 1.397(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.383(5) . ?
C5 C6 1.386(4) . ?
C6 C7 1.399(4) . ?
C8 C9 1.525(4) . ?
C8 C10 1.524(4) . ?
C8 C11 1.530(4) . ?
C12 C13 1.506(4) . ?
C13 C14 1.401(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.384(5) . ?
C16 C17 1.387(4) . ?
C17 C18 1.394(4) . ?
C19 C20 1.530(4) . ?
C19 C21 1.525(4) . ?
C19 C22 1.524(4) . ?
C23 C24 1.504(4) . ?
C24 C25 1.399(4) . ?
C24 C29 1.394(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.385(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.399(4) . ?
C30 C31 1.531(4) . ?
C30 C32 1.529(4) . ?
C30 C33 1.519(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.396(4) . ?
C36 C37 1.386(4) . ?
C37 C38 1.392(4) . ?
C37 C41 1.501(4) . ?
C38 C39 1.392(4) . ?
C39 C40 1.388(4) . ?
C39 C42 1.491(4) . ?
C43 C44 1.412(4) . ?
C43 C48 1.411(4) . ?
C44 C45 1.392(4) . ?
C45 C46 1.384(4) . ?
C45 C49 1.491(4) . ?
C46 C47 1.385(4) . ?
C47 C48 1.386(4) . ?
C47 C50 1.498(4) . ?
C51 C52 1.503(5) . ?
C55 C56 1.499(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 K1 34.07(5) . . ?
O1 Ce1 O4 69.86(7) . . ?
O1 Ce1 N1 33.20(7) . . ?
O1 Ce1 N2 107.95(7) . . ?
O1 Ce1 N3 133.87(7) . . ?
O1 Ce1 N5 91.97(7) . . ?
O1 Ce1 C34 84.30(7) . . ?
O2 Ce1 K1 99.02(5) . . ?
O2 Ce1 O1 124.60(7) . . ?
O2 Ce1 O4 74.63(7) . . ?
O2 Ce1 N1 137.77(7) . . ?
O2 Ce1 N2 33.02(7) . . ?
O2 Ce1 N3 97.95(7) . . ?
O2 Ce1 N5 99.11(7) . . ?
O2 Ce1 C34 81.87(7) . . ?
O3 Ce1 K1 132.63(5) . . ?
O3 Ce1 O1 122.26(7) . . ?
O3 Ce1 O2 112.02(7) . . ?
O3 Ce1 O4 120.01(7) . . ?
O3 Ce1 N1 105.42(7) . . ?
O3 Ce1 N2 126.60(7) . . ?
O3 Ce1 N3 32.77(7) . . ?
O3 Ce1 N5 67.46(7) . . ?
O3 Ce1 C34 93.80(7) . . ?
O4 Ce1 K1 36.10(5) . . ?
O4 Ce1 N1 103.06(7) . . ?
O4 Ce1 N2 92.07(7) . . ?
O4 Ce1 N3 147.27(7) . . ?
O4 Ce1 N5 52.92(7) . . ?
O4 Ce1 C34 26.27(7) . . ?
N1 Ce1 K1 67.14(5) . . ?
N1 Ce1 N2 107.10(7) . . ?
N1 Ce1 N3 103.30(7) . . ?
N1 Ce1 C34 114.94(7) . . ?
N2 Ce1 K1 98.96(5) . . ?
N2 Ce1 N3 98.38(7) . . ?
N2 Ce1 C34 108.95(7) . . ?
N3 Ce1 K1 162.10(5) . . ?
N3 Ce1 C34 122.21(7) . . ?
N5 Ce1 K1 73.15(5) . . ?
N5 Ce1 N1 113.02(8) . . ?
N5 Ce1 N2 131.05(7) . . ?
N5 Ce1 N3 98.54(7) . . ?
N5 Ce1 C34 27.54(7) . . ?
C34 Ce1 K1 55.21(5) . . ?
O1 K1 O5 163.02(7) . . ?
O1 K1 O6 127.72(8) . . ?
O1 K1 O7 97.02(7) . . ?
O4 K1 O1 61.35(6) . . ?
O4 K1 O5 101.68(7) . . ?
O4 K1 O6 128.00(8) . . ?
O4 K1 O7 153.85(7) . . ?
O4 K1 O8 105.50(8) . . ?
O5 K1 O7 99.23(7) . . ?
O6 K1 O5 61.74(8) . . ?
O6 K1 O7 76.16(8) . . ?
O8 K1 O1 102.15(8) . . ?
O8 K1 O5 81.25(8) . . ?
O8 K1 O6 118.26(9) . . ?
O8 K1 O7 62.45(8) . . ?
Ce1 O1 K1 117.90(8) . . ?
N1 O1 Ce1 88.85(13) . . ?
N1 O1 K1 152.47(15) . . ?
N2 O2 Ce1 91.20(13) . . ?
N3 O3 Ce1 92.20(12) . . ?
Ce1 O4 K1 110.33(7) . . ?
C34 O4 Ce1 97.43(15) . . ?
C34 O4 K1 120.30(16) . . ?
C51 O5 K1 109.7(2) . . ?
C51 O5 C53 111.7(3) . . ?
C53 O5 K1 115.1(2) . . ?
C52 O6 K1 117.6(2) . . ?
C54 O6 K1 122.1(2) . . ?
C54 O6 C52 111.4(3) . . ?
C55 O7 K1 110.0(2) . . ?
C57 O7 K1 122.3(2) . . ?
C57 O7 C55 111.7(3) . . ?
C56 O8 K1 118.7(2) . . ?
C58 O8 K1 118.3(2) . . ?
C58 O8 C56 112.3(3) . . ?
O1 N1 Ce1 57.95(11) . . ?
O1 N1 C7 106.7(2) . . ?
O1 N1 C8 108.3(2) . . ?
C7 N1 Ce1 120.46(16) . . ?
C7 N1 C8 115.1(2) . . ?
C8 N1 Ce1 124.42(16) . . ?
O2 N2 Ce1 55.78(11) . . ?
O2 N2 C18 107.5(2) . . ?
O2 N2 C19 108.4(2) . . ?
C18 N2 Ce1 120.32(16) . . ?
C18 N2 C19 113.9(2) . . ?
C19 N2 Ce1 125.80(17) . . ?
O3 N3 Ce1 55.02(10) . . ?
O3 N3 C29 106.55(19) . . ?
O3 N3 C30 107.39(19) . . ?
C29 N3 Ce1 117.27(15) . . ?
C29 N3 C30 114.1(2) . . ?
C30 N3 Ce1 128.58(15) . . ?
C1 N4 C12 108.3(2) . . ?
C1 N4 C23 107.1(2) . . ?
C12 N4 C23 108.4(2) . . ?
C34 N5 Ce1 95.70(16) . . ?
C34 N5 C35 123.3(2) . . ?
C35 N5 Ce1 133.68(17) . . ?
C34 N6 C43 122.0(2) . . ?
N4 C1 C2 113.8(2) . . ?
C3 C2 C1 118.3(3) . . ?
C7 C2 C1 122.8(3) . . ?
C7 C2 C3 118.9(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 119.2(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C7 120.8(3) . . ?
C2 C7 N1 120.4(2) . . ?
C2 C7 C6 119.3(3) . . ?
C6 C7 N1 120.3(3) . . ?
C9 C8 N1 108.9(2) . . ?
C9 C8 C11 109.7(2) . . ?
C10 C8 N1 107.1(2) . . ?
C10 C8 C9 109.0(2) . . ?
C10 C8 C11 110.2(2) . . ?
C11 C8 N1 111.9(2) . . ?
N4 C12 C13 112.4(2) . . ?
C14 C13 C12 119.7(3) . . ?
C18 C13 C12 122.5(2) . . ?
C18 C13 C14 117.8(3) . . ?
C15 C14 C13 121.7(3) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 120.5(3) . . ?
C13 C18 N2 118.6(2) . . ?
C17 C18 N2 120.9(3) . . ?
C17 C18 C13 120.4(3) . . ?
C20 C19 N2 110.1(2) . . ?
C21 C19 N2 111.1(2) . . ?
C21 C19 C20 109.5(3) . . ?
C22 C19 N2 107.0(2) . . ?
C22 C19 C20 109.1(3) . . ?
C22 C19 C21 110.0(3) . . ?
N4 C23 C24 112.0(2) . . ?
C25 C24 C23 119.9(3) . . ?
C29 C24 C23 121.6(2) . . ?
C29 C24 C25 118.5(3) . . ?
C26 C25 C24 121.3(3) . . ?
C27 C26 C25 119.7(3) . . ?
C28 C27 C26 120.0(3) . . ?
C27 C28 C29 120.3(3) . . ?
C24 C29 N3 119.9(2) . . ?
C24 C29 C28 120.1(3) . . ?
C28 C29 N3 120.0(2) . . ?
N3 C30 C31 109.3(2) . . ?
N3 C30 C32 111.5(2) . . ?
C32 C30 C31 109.5(2) . . ?
C33 C30 N3 107.9(2) . . ?
C33 C30 C31 109.1(2) . . ?
C33 C30 C32 109.4(2) . . ?
Ce1 C34 K1 80.84(7) . . ?
O4 C34 Ce1 56.31(13) . . ?
O4 C34 K1 40.70(12) . . ?
O4 C34 N5 110.5(2) . . ?
O4 C34 N6 127.0(2) . . ?
N5 C34 Ce1 56.76(14) . . ?
N5 C34 K1 112.49(17) . . ?
N6 C34 Ce1 166.7(2) . . ?
N6 C34 K1 109.82(17) . . ?
N6 C34 N5 122.5(2) . . ?
N5 C35 C36 118.1(2) . . ?
N5 C35 C40 124.6(2) . . ?
C40 C35 C36 117.1(2) . . ?
C37 C36 C35 121.2(3) . . ?
C36 C37 C38 121.7(3) . . ?
C36 C37 C41 118.5(3) . . ?
C38 C37 C41 119.6(2) . . ?
C37 C38 C39 117.0(3) . . ?
C38 C39 C42 119.9(3) . . ?
C40 C39 C38 121.7(3) . . ?
C40 C39 C42 118.3(3) . . ?
C39 C40 C35 121.2(3) . . ?
F1 C41 F2 105.8(2) . . ?
F1 C41 C37 112.4(2) . . ?
F2 C41 C37 112.2(2) . . ?
F3 C41 F1 106.5(2) . . ?
F3 C41 F2 106.0(2) . . ?
F3 C41 C37 113.4(2) . . ?
F4 C42 C39 111.9(3) . . ?
F5 C42 F4 106.5(3) . . ?
F5 C42 F6 106.4(3) . . ?
F5 C42 C39 114.1(2) . . ?
F6 C42 F4 104.5(2) . . ?
F6 C42 C39 112.8(2) . . ?
N6 C43 C44 116.1(2) . . ?
N6 C43 C48 127.6(3) . . ?
C48 C43 C44 116.2(3) . . ?
C45 C44 C43 121.7(3) . . ?
C44 C45 C49 119.8(3) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 C49 118.9(3) . . ?
C45 C46 C47 117.6(3) . . ?
C46 C47 C48 122.3(3) . . ?
C46 C47 C50 117.9(3) . . ?
C48 C47 C50 119.8(3) . . ?
C47 C48 C43 120.9(3) . . ?
F7 C49 C45 112.3(3) . . ?
F8 C49 F7 105.3(3) . . ?
F8 C49 C45 113.5(3) . . ?
F9 C49 F7 104.6(3) . . ?
F9 C49 F8 107.8(3) . . ?
F9 C49 C45 112.6(3) . . ?
F10 C50 F11 107.5(3) . . ?
F10 C50 C47 113.5(3) . . ?
F11 C50 C47 112.5(3) . . ?
F12 C50 F10 105.1(3) . . ?
F12 C50 F11 105.0(3) . . ?
F12 C50 C47 112.5(3) . . ?
O5 C51 K1 48.29(17) . . ?
O5 C51 C52 109.6(3) . . ?
C52 C51 K1 80.8(2) . . ?
O6 C52 C51 109.7(3) . . ?
O7 C55 C56 110.6(3) . . ?
O8 C56 C55 111.4(3) . . ?
O8 C58 K1 41.12(17) . . ?
####################################################################### 
# 
# 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_40300
_database_code_depnum_ccdc_archive 'CCDC 1950268'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2019-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         
'C104 H116 Ce2 Cs2 F12 N14 O10, 0.5(C5 H5 N), 0.5(C5 H12)'
_chemical_formula_sum            'C109 H124.50 Ce2 Cs2 F12 N14.50 O10'
_chemical_formula_weight         2571.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   11.233(2)
_cell_length_b                   14.495(3)
_cell_length_c                   20.522(4)
_cell_angle_alpha                70.871(6)
_cell_angle_beta                 75.802(6)
_cell_angle_gamma                72.404(7)
_cell_volume                     2969.3(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.512
_cell_measurement_theta_min      2.710
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       plank
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74629
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         1.064
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                11296
_reflns_number_total             13551
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         13551
_refine_ls_number_restraints     963
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+4.9925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1119
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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 0.34531(4) 0.47584(3) 0.73097(2) 0.01687(8) Uani 0.87 1 d . . P A 1
Ce1* Ce 0.3191(2) 0.50971(18) 0.73518(15) 0.0181(5) Uani 0.13 1 d . . P A 2
Cs1 Cs 0.65210(2) 0.52403(2) 0.53053(2) 0.02978(7) Uani 1 1 d . . . . .
F1 F 0.4711(8) 0.0585(4) 0.9188(3) 0.0750(18) Uani 0.58 1 d D U P B 1
F1* F 0.5809(15) 0.0685(8) 0.9227(5) 0.125(3) Uani 0.42 1 d D U P C 2
F2 F 0.4713(10) -0.0630(6) 0.8801(4) 0.108(2) Uani 0.58 1 d D U P B 1
F2* F 0.4855(15) -0.0233(12) 0.9052(8) 0.147(4) Uani 0.42 1 d D U P C 2
F3 F 0.6281(10) -0.0612(8) 0.9067(6) 0.105(3) Uani 0.58 1 d D U P B 1
F3* F 0.6889(14) -0.0631(12) 0.9002(8) 0.102(4) Uani 0.42 1 d D U P C 2
F4 F 0.7525(4) 0.0347(4) 0.5783(2) 0.1185(19) Uani 1 1 d . . . . .
F5 F 0.8303(3) -0.0800(2) 0.6600(2) 0.0851(12) Uani 1 1 d . . . . .
F6 F 0.8937(4) 0.0538(3) 0.6178(3) 0.1003(15) Uani 1 1 d . . . . .
O1 O 0.5264(2) 0.51887(18) 0.68261(12) 0.0235(5) Uani 1 1 d . . . . .
O2 O 0.1675(2) 0.55519(18) 0.68676(13) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.3264(2) 0.34211(18) 0.81583(12) 0.0263(5) Uani 1 1 d . . . . .
O4 O 0.3890(2) 0.4602(2) 0.61700(14) 0.0340(6) Uani 1 1 d . . . . .
O5 O 0.5324(2) 0.34426(19) 0.57049(13) 0.0311(6) Uani 1 1 d . . . . .
N1 N 0.5332(3) 0.5315(2) 0.74817(14) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.1686(3) 0.6489(2) 0.69701(15) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.2355(3) 0.3983(2) 0.85994(14) 0.0230(6) Uani 1 1 d . . . . .
N4 N 0.2676(2) 0.6212(2) 0.83994(14) 0.0209(5) Uani 1 1 d . . . . .
N5 N 0.4574(3) 0.3143(2) 0.69012(16) 0.0334(7) Uani 1 1 d . . . . .
N6 N 0.6986(3) 0.7470(3) 0.49353(19) 0.0403(8) Uani 1 1 d . . . . .
N7 N 0.926(3) 0.389(3) 0.5696(15) 0.048(4) Uani 0.5 1 d . U P A 1
N7* N 0.929(3) 0.397(2) 0.5758(15) 0.043(3) Uani 0.5 1 d . U P A 2
C1 C 0.3833(3) 0.6360(3) 0.85365(18) 0.0246(7) Uani 1 1 d . . . . .
H1a H 0.435624 0.569758 0.876020 0.030 Uiso 1 1 calc R . . . .
H1b H 0.358487 0.677658 0.886808 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4616(3) 0.6861(3) 0.78813(18) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.4612(4) 0.7871(3) 0.7771(2) 0.0306(8) Uani 1 1 d . . . . .
H3 H 0.416834 0.819989 0.812334 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5240(4) 0.8397(3) 0.7163(2) 0.0366(9) Uani 1 1 d . . . . .
H4 H 0.525384 0.907178 0.710334 0.044 Uiso 1 1 calc R . . . .
C5 C 0.5857(4) 0.7920(3) 0.6635(2) 0.0363(9) Uani 1 1 d . . . . .
H5 H 0.625334 0.828524 0.620436 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5891(3) 0.6919(3) 0.67389(19) 0.0295(7) Uani 1 1 d . . . . .
H6 H 0.632244 0.659856 0.638087 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5294(3) 0.6374(3) 0.73670(18) 0.0237(7) Uani 1 1 d . . . . .
C8 C 0.6541(3) 0.4571(3) 0.77401(18) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.6603(3) 0.4646(3) 0.8454(2) 0.0343(8) Uani 1 1 d . . . . .
H9a H 0.654802 0.534543 0.842430 0.051 Uiso 1 1 calc GR . . . .
H9b H 0.740419 0.421762 0.860148 0.051 Uiso 1 1 calc GR . . . .
H9c H 0.589541 0.442167 0.879444 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.6456(4) 0.3510(3) 0.7802(2) 0.0339(8) Uani 1 1 d . . . . .
H10a H 0.565009 0.339385 0.808921 0.051 Uiso 1 1 calc GR . . . .
H10b H 0.715758 0.301333 0.802151 0.051 Uiso 1 1 calc GR . . . .
H10c H 0.650580 0.344359 0.733549 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.7729(3) 0.4797(3) 0.7220(2) 0.0319(8) Uani 1 1 d . . . . .
H11a H 0.764392 0.480989 0.675273 0.048 Uiso 1 1 calc GR . . . .
H11b H 0.847576 0.427220 0.736658 0.048 Uiso 1 1 calc GR . . . .
H11c H 0.782534 0.545203 0.720842 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.1879(3) 0.7223(2) 0.80965(18) 0.0245(7) Uani 1 1 d . . . . .
H12a H 0.234274 0.754775 0.764383 0.029 Uiso 1 1 calc R . . . .
H12b H 0.171784 0.764959 0.841481 0.029 Uiso 1 1 calc R . . . .
C13 C 0.0628(3) 0.7158(2) 0.79844(18) 0.0243(7) Uani 1 1 d . . . . .
C14 C -0.0490(3) 0.7449(3) 0.84391(19) 0.0298(8) Uani 1 1 d . . . . .
H14 H -0.045542 0.772700 0.879211 0.036 Uiso 1 1 calc R . . . .
C15 C -0.1642(3) 0.7336(3) 0.8379(2) 0.0331(8) Uani 1 1 d . . . . .
H15 H -0.239026 0.754756 0.868385 0.040 Uiso 1 1 calc R . . . .
C16 C -0.1696(3) 0.6915(3) 0.7875(2) 0.0339(8) Uani 1 1 d . . . . .
H16 H -0.247816 0.682353 0.784034 0.041 Uiso 1 1 calc R . . . .
C17 C -0.0609(3) 0.6627(3) 0.7419(2) 0.0316(8) Uani 1 1 d . . . . .
H17 H -0.065274 0.633684 0.707482 0.038 Uiso 1 1 calc R . . . .
C18 C 0.0547(3) 0.6759(3) 0.74622(18) 0.0258(7) Uani 1 1 d . . . . .
C19 C 0.1765(3) 0.7274(3) 0.62559(18) 0.0279(7) Uani 1 1 d . . . . .
C20 C 0.1622(4) 0.8301(3) 0.6372(2) 0.0365(9) Uani 1 1 d . . . . .
H20a H 0.084362 0.845754 0.670034 0.055 Uiso 1 1 calc GR . . . .
H20b H 0.158096 0.882311 0.592574 0.055 Uiso 1 1 calc GR . . . .
H20c H 0.235095 0.827580 0.656557 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.0732(4) 0.7360(4) 0.5855(2) 0.0423(10) Uani 1 1 d . . . . .
H21a H 0.079568 0.669879 0.579986 0.063 Uiso 1 1 calc GR . . . .
H21b H 0.084257 0.783966 0.539286 0.063 Uiso 1 1 calc GR . . . .
H21c H -0.010217 0.759462 0.611524 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.3062(4) 0.6974(3) 0.5839(2) 0.0372(9) Uani 1 1 d . . . . .
H22a H 0.371314 0.685833 0.611893 0.056 Uiso 1 1 calc GR . . . .
H22b H 0.317834 0.751361 0.540937 0.056 Uiso 1 1 calc GR . . . .
H22c H 0.313557 0.635506 0.572007 0.056 Uiso 1 1 calc GR . . . .
C23 C 0.1968(3) 0.5747(3) 0.90785(17) 0.0249(7) Uani 1 1 d . . . . .
H23a H 0.116836 0.567586 0.900125 0.030 Uiso 1 1 calc R . . . .
H23b H 0.175029 0.619532 0.938700 0.030 Uiso 1 1 calc R . . . .
C24 C 0.2722(3) 0.4728(3) 0.94349(18) 0.0258(7) Uani 1 1 d . . . . .
C25 C 0.3285(3) 0.4625(3) 0.99994(18) 0.0290(7) Uani 1 1 d . . . . .
H25 H 0.312214 0.518491 1.018006 0.035 Uiso 1 1 calc R . . . .
C26 C 0.4082(4) 0.3719(3) 1.0302(2) 0.0344(8) Uani 1 1 d . . . . .
H26 H 0.443438 0.365554 1.069510 0.041 Uiso 1 1 calc R . . . .
C27 C 0.4358(4) 0.2905(3) 1.0026(2) 0.0336(8) Uani 1 1 d . . . . .
H27 H 0.492863 0.229323 1.021699 0.040 Uiso 1 1 calc R . . . .
C28 C 0.3795(3) 0.2992(3) 0.94676(19) 0.0291(7) Uani 1 1 d . . . . .
H28 H 0.398378 0.243665 0.927922 0.035 Uiso 1 1 calc R . . . .
C29 C 0.2949(3) 0.3893(3) 0.91806(18) 0.0250(7) Uani 1 1 d . . . . .
C30 C 0.1179(3) 0.3566(3) 0.88225(18) 0.0273(7) Uani 1 1 d . . . . .
C31 C 0.0131(4) 0.4225(3) 0.9229(2) 0.0379(9) Uani 1 1 d . . . . .
H31a H 0.043112 0.423945 0.963416 0.057 Uiso 1 1 calc GR . . . .
H31b H -0.061690 0.394583 0.938713 0.057 Uiso 1 1 calc GR . . . .
H31c H -0.009114 0.491059 0.892372 0.057 Uiso 1 1 calc GR . . . .
C32 C 0.1448(4) 0.2469(3) 0.9276(2) 0.0419(10) Uani 1 1 d . . . . .
H32a H 0.216100 0.205975 0.902902 0.063 Uiso 1 1 calc GR . . . .
H32b H 0.069624 0.220737 0.936865 0.063 Uiso 1 1 calc GR . . . .
H32c H 0.165859 0.243939 0.971965 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.0743(4) 0.3623(3) 0.8157(2) 0.0362(9) Uani 1 1 d . . . . .
H33a H 0.058719 0.431980 0.786332 0.054 Uiso 1 1 calc GR . . . .
H33b H -0.003864 0.339148 0.828198 0.054 Uiso 1 1 calc GR . . . .
H33c H 0.140173 0.319303 0.789909 0.054 Uiso 1 1 calc GR . . . .
C34 C 0.4645(3) 0.3689(3) 0.62281(18) 0.0272(7) Uani 1 1 d . . . . .
C35 C 0.5307(4) 0.2155(3) 0.7096(2) 0.0348(8) Uani 1 1 d . . . . .
C36 C 0.510(4) 0.1652(14) 0.7787(17) 0.055(3) Uani 0.58 1 d . U P B 1
H36 H 0.454921 0.199783 0.811024 0.066 Uiso 0.58 1 calc R . P B 1
C36* C 0.516(5) 0.150(2) 0.782(2) 0.054(3) Uani 0.42 1 d . U P C 2
H36* H 0.444579 0.170704 0.814517 0.065 Uiso 0.42 1 calc R . P C 2
C37 C 0.5686(14) 0.0630(14) 0.8024(9) 0.058(2) Uani 0.58 1 d . U P B 1
C37* C 0.604(2) 0.060(2) 0.8039(14) 0.065(3) Uani 0.42 1 d . U P C 2
C38 C 0.667(2) 0.0107(19) 0.7618(12) 0.052(3) Uani 0.58 1 d . U P B 1
H38 H 0.711590 -0.056479 0.780326 0.063 Uiso 0.58 1 calc R . P B 1
C38* C 0.689(3) 0.016(3) 0.7547(18) 0.059(4) Uani 0.42 1 d . U P C 2
H38* H 0.742662 -0.048910 0.768550 0.071 Uiso 0.42 1 calc R . P C 2
C39 C 0.6946(4) 0.0661(3) 0.6895(2) 0.0379(9) Uani 1 1 d . . . . .
C40 C 0.6257(3) 0.1645(3) 0.6645(2) 0.0324(8) Uani 1 1 d . . . . .
H40 H 0.642566 0.198396 0.616307 0.039 Uiso 1 1 calc R . . . .
C41 C 0.5348(12) 0.0050(7) 0.8731(5) 0.069(2) Uani 0.58 1 d D U P B 1
C41* C 0.5940(17) 0.0097(12) 0.8846(9) 0.091(3) Uani 0.42 1 d D U P C 2
C42 C 0.7935(4) 0.0184(3) 0.6386(3) 0.0478(11) Uani 1 1 d . . . . .
C43 C 0.7871(4) 0.7888(4) 0.4973(3) 0.0479(11) Uani 1 1 d . . . . .
H43 H 0.858996 0.745746 0.517389 0.057 Uiso 1 1 calc R . . . .
C44 C 0.7797(5) 0.8903(4) 0.4736(3) 0.0592(14) Uani 1 1 d . . . . .
H44 H 0.845562 0.916673 0.476471 0.071 Uiso 1 1 calc R . . . .
C45 C 0.6768(6) 0.9515(5) 0.4462(5) 0.093(2) Uani 1 1 d . . . . .
H45 H 0.666206 1.022424 0.431625 0.111 Uiso 1 1 calc R . . . .
C46 C 0.5858(6) 0.9086(4) 0.4398(4) 0.084(2) Uani 1 1 d . . . . .
H46 H 0.514593 0.949760 0.418289 0.101 Uiso 1 1 calc R . . . .
C47 C 0.6004(4) 0.8085(4) 0.4642(2) 0.0472(11) Uani 1 1 d . . . . .
H47 H 0.537017 0.780512 0.460356 0.057 Uiso 1 1 calc R . . . .
C48 C 0.8980(12) 0.3040(14) 0.6076(9) 0.053(2) Uani 0.5 1 d . U P A 1
H48 H 0.830707 0.286002 0.598055 0.064 Uiso 0.5 1 calc R . P A 1
C48* C 0.9387(12) 0.3002(14) 0.6083(9) 0.052(2) Uani 0.5 1 d . U P A 2
H48* H 0.880619 0.269605 0.601458 0.063 Uiso 0.5 1 calc R . P A 2
C49 C 0.9614(13) 0.2399(11) 0.6603(7) 0.063(2) Uani 0.5 1 d . U P A 1
H49 H 0.938433 0.178559 0.686325 0.075 Uiso 0.5 1 calc R . P A 1
C49* C 1.0257(13) 0.2409(11) 0.6508(7) 0.063(2) Uani 0.5 1 d . U P A 2
H49* H 1.025684 0.172319 0.673487 0.075 Uiso 0.5 1 calc R . P A 2
C50 C 1.0605(14) 0.2644(11) 0.6763(7) 0.062(2) Uani 0.5 1 d . U P A 1
H50 H 1.102170 0.220528 0.714142 0.075 Uiso 0.5 1 calc R . P A 1
C50* C 1.1125(14) 0.2823(13) 0.6601(7) 0.065(3) Uani 0.5 1 d . U P A 2
H50* H 1.177171 0.242889 0.687205 0.078 Uiso 0.5 1 calc R . P A 2
C51 C 1.0982(14) 0.3512(10) 0.6377(7) 0.049(2) Uani 0.5 1 d . U P A 1
H51 H 1.169139 0.367245 0.644861 0.059 Uiso 0.5 1 calc R . P A 1
C51* C 1.1016(15) 0.3903(10) 0.6264(7) 0.055(2) Uani 0.5 1 d . U P A 2
H51* H 1.155309 0.424946 0.633050 0.066 Uiso 0.5 1 calc R . P A 2
C52 C 1.022(2) 0.4150(14) 0.5862(14) 0.048(3) Uani 0.5 1 d . U P A 1
H52 H 1.038193 0.479194 0.561591 0.058 Uiso 0.5 1 calc R . P A 1
C52* C 1.012(2) 0.4375(14) 0.5858(14) 0.048(3) Uani 0.5 1 d . U P A 2
H52* H 1.007079 0.506552 0.562066 0.057 Uiso 0.5 1 calc R . P A 2
N8 N 1.1697(19) -0.0028(15) 0.7390(9) 0.035(3) Uani 0.125 1 d . U P D 2
C53 C 1.0482(18) -0.0100(18) 0.7729(12) 0.042(4) Uani 0.125 1 d G U P D 2
H53 H 0.998836 -0.035082 0.754317 0.050 Uiso 0.125 1 calc R . P D 2
C54 C 0.9988(19) 0.020(2) 0.8341(13) 0.058(4) Uani 0.125 1 d G U P D 2
H54 H 0.915658 0.014705 0.857209 0.070 Uiso 0.125 1 calc R . P D 2
C55 C 1.071(2) 0.056(2) 0.8613(11) 0.063(4) Uani 0.125 1 d G U P D 2
H55 H 1.037148 0.076587 0.903060 0.076 Uiso 0.125 1 calc R . P D 2
C56 C 1.192(2) 0.0636(19) 0.8274(12) 0.054(4) Uani 0.125 1 d G U P D 2
H56 H 1.241817 0.088685 0.846019 0.065 Uiso 0.125 1 calc R . P D 2
C57 C 1.2419(17) 0.0340(17) 0.7663(11) 0.041(4) Uani 0.125 1 d G U P D 2
H57 H 1.324996 0.038899 0.743125 0.049 Uiso 0.125 1 calc R . P D 2
N9 N 0.805(3) 0.2010(18) 1.0055(17) 0.065(4) Uani 0.125 1 d . U P E 2
C58 C 0.812(3) 0.181(2) 0.9427(13) 0.067(4) Uani 0.125 1 d G U P E 2
H58 H 0.830911 0.228676 0.899610 0.080 Uiso 0.125 1 calc R . P E 2
C59 C 0.791(3) 0.091(2) 0.9431(13) 0.071(4) Uani 0.125 1 d G U P E 2
H59 H 0.795553 0.077352 0.900222 0.085 Uiso 0.125 1 calc R . P E 2
C60 C 0.763(3) 0.0212(18) 1.0062(16) 0.070(4) Uani 0.125 1 d G U P E 2
H60 H 0.748882 -0.040207 1.006447 0.084 Uiso 0.125 1 calc R . P E 2
C61 C 0.757(3) 0.0413(19) 1.0689(13) 0.071(5) Uani 0.125 1 d G U P E 2
H61 H 0.737571 -0.006443 1.112059 0.085 Uiso 0.125 1 calc R . P E 2
C62 C 0.778(3) 0.131(2) 1.0686(13) 0.068(5) Uani 0.125 1 d G U P E 2
H62 H 0.772929 0.144881 1.111448 0.082 Uiso 0.125 1 calc R . P E 2
C63 C 0.7897(17) 0.1811(14) 1.0027(9) 0.057(4) Uani 0.25 1 d . U P F 1
H63a H 0.771449 0.254411 0.983194 0.085 Uiso 0.25 1 calc GR . P F 1
H63b H 0.874776 0.156383 1.015111 0.085 Uiso 0.25 1 calc GR . P F 1
H63c H 0.727421 0.163677 1.044509 0.085 Uiso 0.25 1 calc GR . P F 1
C64 C 0.7824(12) 0.1325(14) 0.9482(9) 0.072(4) Uani 0.25 1 d G U P F 1
H64a H 0.729808 0.183027 0.914092 0.086 Uiso 0.25 1 calc R . P F 1
H64b H 0.739958 0.076702 0.971897 0.086 Uiso 0.25 1 calc R . P F 1
C65 C 0.9123(11) 0.0916(10) 0.9087(7) 0.072(3) Uani 0.25 1 d G U P F 1
H65a H 0.954679 0.147479 0.885111 0.087 Uiso 0.25 1 calc R . P F 1
H65b H 0.964839 0.041207 0.942900 0.087 Uiso 0.25 1 calc R . P F 1
C66 C 0.9064(14) 0.0427(14) 0.8541(8) 0.075(4) Uani 0.25 1 d G U P F 1
H66a H 0.864218 -0.013260 0.877601 0.090 Uiso 0.25 1 calc R . P F 1
H66b H 0.854064 0.093054 0.819786 0.090 Uiso 0.25 1 calc R . P F 1
C67 C 1.0368(17) 0.0022(14) 0.8150(9) 0.067(4) Uani 0.25 1 d G U P F 1
H67a H 1.027861 0.000045 0.769235 0.100 Uiso 0.25 1 calc GR . P F 1
H67b H 1.073658 -0.065862 0.842171 0.100 Uiso 0.25 1 calc GR . P F 1
H67c H 1.092200 0.046293 0.808651 0.100 Uiso 0.25 1 calc GR . P F 1


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 Cs1 4.6800(8) . ?
Ce1 O1 2.210(2) . ?
Ce1 O2 2.225(3) . ?
Ce1 O3 2.166(2) . ?
Ce1 O4 2.341(3) . ?
Ce1 N1 2.610(3) . ?
Ce1 N2 2.691(3) . ?
Ce1 N3 2.660(3) . ?
Ce1 N5 2.600(3) . ?
Ce1 C34 2.944(3) . ?
Ce1* Cs1 4.885(3) . ?
Ce1* O1 2.338(3) . ?
Ce1* O2 2.011(4) . ?
Ce1* O3 2.441(4) . ?
Ce1* O4 2.623(4) . ?
Ce1* N1 2.605(4) . ?
Ce1* N2 2.257(4) . ?
Ce1* N3 2.659(4) . ?
Ce1* N4 2.945(4) . ?
Cs1 Cs1 4.2243(8) 2_666 ?
Cs1 O1 3.080(2) . ?
Cs1 O4 3.278(3) . ?
Cs1 O4 3.098(3) 2_666 ?
Cs1 O5 3.074(3) . ?
Cs1 O5 3.059(3) 2_666 ?
Cs1 N6 3.242(4) . ?
Cs1 N7 3.23(4) . ?
Cs1 N7* 3.29(4) . ?
Cs1 C34 3.409(4) 2_666 ?
Cs1 C34 3.346(4) . ?
F1 C41 1.343(10) . ?
F1* C41* 1.291(15) . ?
F2 C41 1.335(12) . ?
F2* C41* 1.365(16) . ?
F3 C41 1.344(12) . ?
F3* C41* 1.272(15) . ?
F4 C42 1.349(6) . ?
F5 C42 1.312(5) . ?
F6 C42 1.298(6) . ?
O1 N1 1.439(3) . ?
O2 N2 1.445(4) . ?
O3 N3 1.432(3) . ?
O4 C34 1.325(4) . ?
O5 C34 1.243(4) . ?
N1 C7 1.464(4) . ?
N1 C8 1.544(4) . ?
N2 C18 1.460(4) . ?
N2 C19 1.535(4) . ?
N3 C29 1.456(4) . ?
N3 C30 1.524(4) . ?
N4 C1 1.484(4) . ?
N4 C12 1.490(4) . ?
N4 C23 1.481(4) . ?
N5 C34 1.345(5) . ?
N5 C35 1.401(5) . ?
N6 C43 1.339(5) . ?
N6 C47 1.324(6) . ?
N7 C48 1.31(4) . ?
N7 C52 1.39(5) . ?
N7* C48* 1.33(4) . ?
N7* C52* 1.32(4) . ?
C1 C2 1.508(5) . ?
C2 C3 1.405(5) . ?
C2 C7 1.401(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.401(6) . ?
C5 C6 1.387(5) . ?
C6 C7 1.401(5) . ?
C8 C9 1.522(5) . ?
C8 C10 1.532(5) . ?
C8 C11 1.537(5) . ?
C12 C13 1.513(5) . ?
C13 C14 1.410(5) . ?
C13 C18 1.406(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.383(6) . ?
C16 C17 1.388(5) . ?
C17 C18 1.396(5) . ?
C19 C20 1.539(5) . ?
C19 C21 1.534(5) . ?
C19 C22 1.515(5) . ?
C23 C24 1.507(5) . ?
C24 C25 1.398(5) . ?
C24 C29 1.402(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.393(6) . ?
C27 C28 1.393(5) . ?
C28 C29 1.405(5) . ?
C30 C31 1.534(5) . ?
C30 C32 1.538(5) . ?
C30 C33 1.531(5) . ?
C35 C36 1.36(3) . ?
C35 C36* 1.47(4) . ?
C35 C40 1.424(5) . ?
C36 C37 1.40(2) . ?
C36* C37* 1.40(4) . ?
C37 C38 1.39(2) . ?
C37 C41 1.442(18) . ?
C37* C38* 1.38(4) . ?
C37* C41* 1.57(3) . ?
C38 C39 1.45(2) . ?
C38* C39 1.29(3) . ?
C39 C40 1.394(6) . ?
C39 C42 1.498(6) . ?
C43 C44 1.374(7) . ?
C44 C45 1.345(8) . ?
C45 C46 1.398(8) . ?
C46 C47 1.342(7) . ?
C48 C49 1.36(2) . ?
C48* C49* 1.37(2) . ?
C49 C50 1.402(18) . ?
C49* C50* 1.37(2) . ?
C50 C51 1.376(19) . ?
C50* C51* 1.47(2) . ?
C51 C52 1.42(3) . ?
C51* C52* 1.34(3) . ?
N8 C53 1.3900 . ?
N8 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
N9 C58 1.3900 . ?
N9 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C63 C64 1.5324 . ?
C64 C65 1.5332 . ?
C65 C66 1.5322 . ?
C66 C67 1.5316 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 Cs1 33.25(6) . . ?
O1 Ce1 O2 122.48(9) . . ?
O1 Ce1 O4 73.83(9) . . ?
O1 Ce1 N1 33.44(8) . . ?
O1 Ce1 N2 103.99(9) . . ?
O1 Ce1 N3 136.06(9) . . ?
O1 Ce1 N5 84.04(9) . . ?
O1 Ce1 C34 73.23(9) . . ?
O2 Ce1 Cs1 101.53(7) . . ?
O2 Ce1 O4 74.27(9) . . ?
O2 Ce1 N1 135.05(9) . . ?
O2 Ce1 N2 32.45(8) . . ?
O2 Ce1 N3 96.51(9) . . ?
O2 Ce1 N5 111.13(10) . . ?
O2 Ce1 C34 95.51(9) . . ?
O3 Ce1 Cs1 130.75(6) . . ?
O3 Ce1 O1 124.27(9) . . ?
O3 Ce1 O2 112.72(9) . . ?
O3 Ce1 O4 117.28(9) . . ?
O3 Ce1 N1 106.10(9) . . ?
O3 Ce1 N2 128.02(9) . . ?
O3 Ce1 N3 32.52(8) . . ?
O3 Ce1 N5 69.17(9) . . ?
O3 Ce1 C34 95.55(10) . . ?
O4 Ce1 Cs1 40.59(7) . . ?
O4 Ce1 N1 107.24(9) . . ?
O4 Ce1 N2 91.99(9) . . ?
O4 Ce1 N3 142.38(10) . . ?
O4 Ce1 N5 52.46(10) . . ?
O4 Ce1 C34 25.97(9) . . ?
N1 Ce1 Cs1 66.69(6) . . ?
N1 Ce1 N2 104.20(9) . . ?
N1 Ce1 N3 104.69(9) . . ?
N1 Ce1 C34 102.56(9) . . ?
N2 Ce1 Cs1 99.86(6) . . ?
N2 Ce1 C34 117.62(9) . . ?
N3 Ce1 Cs1 160.71(6) . . ?
N3 Ce1 N2 99.02(9) . . ?
N3 Ce1 C34 126.40(10) . . ?
N5 Ce1 Cs1 65.92(7) . . ?
N5 Ce1 N1 103.05(10) . . ?
N5 Ce1 N2 140.41(10) . . ?
N5 Ce1 N3 101.22(9) . . ?
N5 Ce1 C34 27.18(10) . . ?
C34 Ce1 Cs1 45.33(7) . . ?
O1 Ce1* Cs1 29.69(7) . . ?
O1 Ce1* O3 108.05(12) . . ?
O1 Ce1* O4 66.64(11) . . ?
O1 Ce1* N1 33.29(9) . . ?
O1 Ce1* N3 129.36(14) . . ?
O1 Ce1* N4 102.01(12) . . ?
O2 Ce1* Cs1 99.10(12) . . ?
O2 Ce1* O1 126.61(16) . . ?
O2 Ce1* O3 110.04(15) . . ?
O2 Ce1* O4 71.69(12) . . ?
O2 Ce1* N1 150.93(16) . . ?
O2 Ce1* N2 39.04(11) . . ?
O2 Ce1* N3 102.18(14) . . ?
O2 Ce1* N4 108.24(12) . . ?
O3 Ce1* Cs1 114.78(9) . . ?
O3 Ce1* O4 98.90(12) . . ?
O3 Ce1* N1 98.56(12) . . ?
O3 Ce1* N3 32.26(9) . . ?
O3 Ce1* N4 97.82(12) . . ?
O4 Ce1* Cs1 38.69(7) . . ?
O4 Ce1* N3 127.39(13) . . ?
O4 Ce1* N4 162.12(14) . . ?
N1 Ce1* Cs1 62.87(8) . . ?
N1 Ce1* O4 99.47(12) . . ?
N1 Ce1* N3 104.85(13) . . ?
N1 Ce1* N4 71.70(10) . . ?
N2 Ce1* Cs1 101.76(11) . . ?
N2 Ce1* O1 114.88(15) . . ?
N2 Ce1* O3 137.01(15) . . ?
N2 Ce1* O4 95.75(13) . . ?
N2 Ce1* N1 118.55(14) . . ?
N2 Ce1* N3 111.49(14) . . ?
N2 Ce1* N4 76.06(11) . . ?
N3 Ce1* Cs1 146.00(9) . . ?
N3 Ce1* N4 70.45(10) . . ?
N4 Ce1* Cs1 126.58(9) . . ?
Cs1 Cs1 Ce1 73.803(16) 2_666 . ?
O1 Cs1 Ce1 23.17(4) . . ?
O1 Cs1 Cs1 96.72(4) . 2_666 ?
O1 Cs1 O4 145.85(7) . 2_666 ?
O1 Cs1 O4 50.84(6) . . ?
O1 Cs1 N6 94.33(8) . . ?
O1 Cs1 N7 95.0(5) . . ?
O1 Cs1 N7* 92.8(4) . . ?
O1 Cs1 C34 131.58(7) . 2_666 ?
O1 Cs1 C34 58.11(7) . . ?
O4 Cs1 Ce1 123.81(5) 2_666 . ?
O4 Cs1 Ce1 27.69(4) . . ?
O4 Cs1 Cs1 46.71(5) . 2_666 ?
O4 Cs1 Cs1 50.36(5) 2_666 2_666 ?
O4 Cs1 O4 97.07(7) 2_666 . ?
O4 Cs1 N6 96.77(8) 2_666 . ?
O4 Cs1 N7 114.7(5) 2_666 . ?
O4 Cs1 N7* 117.6(4) 2_666 . ?
O4 Cs1 N7* 122.3(6) . . ?
O4 Cs1 C34 22.86(7) 2_666 2_666 ?
O4 Cs1 C34 93.08(8) . 2_666 ?
O4 Cs1 C34 23.04(7) . . ?
O4 Cs1 C34 97.66(8) 2_666 . ?
O5 Cs1 Ce1 60.53(5) . . ?
O5 Cs1 Ce1 96.26(5) 2_666 . ?
O5 Cs1 Cs1 46.32(5) . 2_666 ?
O5 Cs1 Cs1 46.61(5) 2_666 2_666 ?
O5 Cs1 O1 110.63(6) 2_666 . ?
O5 Cs1 O1 79.06(6) . . ?
O5 Cs1 O4 79.12(7) 2_666 . ?
O5 Cs1 O4 42.55(6) 2_666 2_666 ?
O5 Cs1 O4 81.75(7) . 2_666 ?
O5 Cs1 O4 41.03(6) . . ?
O5 Cs1 O5 92.94(7) 2_666 . ?
O5 Cs1 N6 76.06(8) 2_666 . ?
O5 Cs1 N6 164.40(8) . . ?
O5 Cs1 N7 95.0(7) . . ?
O5 Cs1 N7 154.2(5) 2_666 . ?
O5 Cs1 N7* 155.9(5) 2_666 . ?
O5 Cs1 N7* 97.4(6) . . ?
O5 Cs1 C34 94.70(8) 2_666 . ?
O5 Cs1 C34 21.80(7) . . ?
O5 Cs1 C34 93.19(8) . 2_666 ?
O5 Cs1 C34 21.29(7) 2_666 2_666 ?
N6 Cs1 Ce1 109.07(6) . . ?
N6 Cs1 Cs1 121.76(7) . 2_666 ?
N6 Cs1 O4 124.54(8) . . ?
N6 Cs1 N7* 97.0(6) . . ?
N6 Cs1 C34 80.57(9) . 2_666 ?
N6 Cs1 C34 146.23(9) . . ?
N7 Cs1 Ce1 109.0(5) . . ?
N7 Cs1 Cs1 135.7(6) . 2_666 ?
N7 Cs1 O4 121.8(6) . . ?
N7 Cs1 N6 99.7(7) . . ?
N7 Cs1 C34 133.4(5) . 2_666 ?
N7 Cs1 C34 101.7(7) . . ?
N7* Cs1 C34 135.6(5) . 2_666 ?
N7* Cs1 C34 103.0(6) . . ?
C34 Cs1 Ce1 114.84(6) 2_666 . ?
C34 Cs1 Ce1 38.73(6) . . ?
C34 Cs1 Cs1 51.96(6) . 2_666 ?
C34 Cs1 Cs1 50.64(6) 2_666 2_666 ?
C34 Cs1 C34 102.59(8) . 2_666 ?
Ce1 O1 Cs1 123.58(9) . . ?
Ce1* O1 Cs1 128.22(11) . . ?
N1 O1 Ce1 88.72(15) . . ?
N1 O1 Ce1* 83.59(16) . . ?
N1 O1 Cs1 147.67(17) . . ?
N2 O2 Ce1 91.81(16) . . ?
N2 O2 Ce1* 79.73(17) . . ?
N3 O3 Ce1 93.09(16) . . ?
N3 O3 Ce1* 82.28(16) . . ?
Ce1 O4 Cs1 160.08(11) . 2_666 ?
Ce1 O4 Cs1 111.72(9) . . ?
Ce1* O4 Cs1 111.30(11) . . ?
Cs1 O4 Cs1 82.93(7) 2_666 . ?
C34 O4 Ce1 103.3(2) . . ?
C34 O4 Ce1* 113.2(2) . . ?
C34 O4 Cs1 81.4(2) . . ?
C34 O4 Cs1 91.85(19) . 2_666 ?
Cs1 O5 Cs1 87.06(7) 2_666 . ?
C34 O5 Cs1 95.4(2) . 2_666 ?
C34 O5 Cs1 91.5(2) . . ?
O1 N1 Ce1 57.83(13) . . ?
O1 N1 Ce1* 63.12(14) . . ?
O1 N1 C7 107.7(2) . . ?
O1 N1 C8 107.9(2) . . ?
C7 N1 Ce1 122.02(19) . . ?
C7 N1 Ce1* 111.6(2) . . ?
C7 N1 C8 114.2(3) . . ?
C8 N1 Ce1 123.7(2) . . ?
C8 N1 Ce1* 133.7(2) . . ?
O2 N2 Ce1 55.74(14) . . ?
O2 N2 Ce1* 61.23(16) . . ?
O2 N2 C18 107.0(2) . . ?
O2 N2 C19 108.6(2) . . ?
C18 N2 Ce1 122.0(2) . . ?
C18 N2 Ce1* 118.5(2) . . ?
C18 N2 C19 113.9(3) . . ?
C19 N2 Ce1 124.2(2) . . ?
C19 N2 Ce1* 127.2(2) . . ?
O3 N3 Ce1 54.39(13) . . ?
O3 N3 Ce1* 65.46(15) . . ?
O3 N3 C29 107.5(2) . . ?
O3 N3 C30 107.8(2) . . ?
C29 N3 Ce1 118.06(19) . . ?
C29 N3 Ce1* 116.9(2) . . ?
C29 N3 C30 113.7(3) . . ?
C30 N3 Ce1 128.2(2) . . ?
C30 N3 Ce1* 128.4(2) . . ?
C1 N4 Ce1* 113.51(19) . . ?
C1 N4 C12 107.8(3) . . ?
C12 N4 Ce1* 105.55(19) . . ?
C23 N4 Ce1* 113.5(2) . . ?
C23 N4 C1 107.9(3) . . ?
C23 N4 C12 108.2(3) . . ?
C34 N5 Ce1 90.8(2) . . ?
C34 N5 C35 121.2(3) . . ?
C35 N5 Ce1 144.6(2) . . ?
C43 N6 Cs1 138.3(3) . . ?
C47 N6 Cs1 104.9(3) . . ?
C47 N6 C43 116.8(4) . . ?
C48 N7 Cs1 101.2(19) . . ?
C48 N7 C52 117(3) . . ?
C52 N7 Cs1 130.6(17) . . ?
C48* N7* Cs1 115(2) . . ?
C52* N7* Cs1 124.4(18) . . ?
C52* N7* C48* 116(3) . . ?
N4 C1 C2 112.8(3) . . ?
C3 C2 C1 118.4(3) . . ?
C7 C2 C1 122.6(3) . . ?
C7 C2 C3 119.0(3) . . ?
C4 C3 C2 121.5(3) . . ?
C3 C4 C5 119.1(3) . . ?
C6 C5 C4 120.3(4) . . ?
C5 C6 C7 120.6(3) . . ?
C2 C7 N1 119.6(3) . . ?
C2 C7 C6 119.4(3) . . ?
C6 C7 N1 120.9(3) . . ?
C9 C8 N1 109.2(3) . . ?
C9 C8 C10 109.7(3) . . ?
C9 C8 C11 110.2(3) . . ?
C10 C8 N1 107.5(3) . . ?
C10 C8 C11 109.3(3) . . ?
C11 C8 N1 110.9(3) . . ?
N4 C12 C13 111.9(3) . . ?
C14 C13 C12 119.6(3) . . ?
C18 C13 C12 122.0(3) . . ?
C18 C13 C14 118.2(3) . . ?
C15 C14 C13 121.1(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 120.2(3) . . ?
C16 C17 C18 120.6(4) . . ?
C13 C18 N2 119.0(3) . . ?
C17 C18 N2 121.0(3) . . ?
C17 C18 C13 120.1(3) . . ?
N2 C19 C20 108.5(3) . . ?
C21 C19 N2 112.0(3) . . ?
C21 C19 C20 109.4(3) . . ?
C22 C19 N2 108.1(3) . . ?
C22 C19 C20 108.5(3) . . ?
C22 C19 C21 110.2(3) . . ?
N4 C23 C24 112.0(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C29 118.9(3) . . ?
C29 C24 C23 121.3(3) . . ?
C26 C25 C24 121.3(4) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 119.7(3) . . ?
C27 C28 C29 120.6(3) . . ?
C24 C29 N3 119.6(3) . . ?
C24 C29 C28 119.6(3) . . ?
C28 C29 N3 120.7(3) . . ?
N3 C30 C31 109.2(3) . . ?
N3 C30 C32 112.0(3) . . ?
N3 C30 C33 107.4(3) . . ?
C31 C30 C32 109.7(3) . . ?
C33 C30 C31 109.0(3) . . ?
C33 C30 C32 109.4(3) . . ?
Ce1 C34 Cs1 114.84(11) . 2_666 ?
Ce1 C34 Cs1 95.93(10) . . ?
Cs1 C34 Cs1 77.41(8) . 2_666 ?
O4 C34 Ce1 50.68(16) . . ?
O4 C34 Cs1 75.6(2) . . ?
O4 C34 Cs1 65.30(17) . 2_666 ?
O4 C34 N5 110.7(3) . . ?
O5 C34 Ce1 162.6(3) . . ?
O5 C34 Cs1 66.7(2) . . ?
O5 C34 Cs1 63.31(19) . 2_666 ?
O5 C34 O4 120.9(3) . . ?
O5 C34 N5 128.4(3) . . ?
N5 C34 Ce1 62.02(19) . . ?
N5 C34 Cs1 129.5(2) . . ?
N5 C34 Cs1 152.3(3) . 2_666 ?
N5 C35 C36* 122.5(16) . . ?
N5 C35 C40 126.1(4) . . ?
C36 C35 N5 116.1(11) . . ?
C36 C35 C40 117.8(11) . . ?
C40 C35 C36* 111.4(15) . . ?
C35 C36 C37 121(2) . . ?
C37* C36* C35 122(3) . . ?
C36 C37 C41 121.5(17) . . ?
C38 C37 C36 123.6(19) . . ?
C38 C37 C41 114.9(14) . . ?
C36* C37* C41* 117(2) . . ?
C38* C37* C36* 119(3) . . ?
C38* C37* C41* 124(2) . . ?
C37 C38 C39 115.1(18) . . ?
C39 C38* C37* 119(3) . . ?
C38 C39 C42 121.3(10) . . ?
C38* C39 C40 124.6(17) . . ?
C38* C39 C42 116.8(16) . . ?
C40 C39 C38 120.5(10) . . ?
C40 C39 C42 118.1(4) . . ?
C39 C40 C35 121.6(4) . . ?
F1 C41 F3 102.6(9) . . ?
F1 C41 C37 115.8(10) . . ?
F2 C41 F1 107.1(10) . . ?
F2 C41 F3 95.1(9) . . ?
F2 C41 C37 115.4(11) . . ?
F3 C41 C37 118.2(11) . . ?
F1* C41* F2* 104.6(15) . . ?
F1* C41* C37* 116.2(16) . . ?
F2* C41* C37* 106.5(16) . . ?
F3* C41* F1* 106.7(16) . . ?
F3* C41* F2* 110.4(15) . . ?
F3* C41* C37* 112.2(15) . . ?
F4 C42 C39 112.5(4) . . ?
F5 C42 F4 103.3(4) . . ?
F5 C42 C39 114.8(4) . . ?
F6 C42 F4 103.0(5) . . ?
F6 C42 F5 108.0(4) . . ?
F6 C42 C39 114.1(4) . . ?
N6 C43 C44 123.7(5) . . ?
C45 C44 C43 118.2(5) . . ?
C44 C45 C46 118.7(5) . . ?
C47 C46 C45 119.2(5) . . ?
N6 C47 C46 123.4(5) . . ?
N7 C48 C49 123(2) . . ?
N7* C48* C49* 125(2) . . ?
C48 C49 C50 120.1(14) . . ?
C50* C49* C48* 118.8(14) . . ?
C51 C50 C49 120.8(13) . . ?
C49* C50* C51* 117.2(14) . . ?
C50 C51 C52 114.5(15) . . ?
C52* C51* C50* 116.5(15) . . ?
N7 C52 C51 124(2) . . ?
N7* C52* C51* 126(2) . . ?
C53 N8 C57 120.0 . . ?
C54 C53 N8 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 N8 120.0 . . ?
C58 N9 C62 120.0 . . ?
N9 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 N9 120.0 . . ?
C63 C64 C65 113.3 . . ?
C66 C65 C64 113.8 . . ?
C67 C66 C65 113.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_40325
_database_code_depnum_ccdc_archive 'CCDC 1950267'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2019-08-29 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

_audit_creation_date             2019-03-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C108 H136 Ce2 F12 N12 O10 Rb2, 2(C5 H12)'
_chemical_formula_sum            'C118 H160 Ce2 F12 N12 O10 Rb2'
_chemical_formula_weight         2585.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   32.651(6)
_cell_length_b                   17.140(3)
_cell_length_c                   23.603(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13209(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       plank
_exptl_crystal_F_000             5320
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            127346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.247
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                11342
_reflns_number_total             15201
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT v8.38A'
_computing_data_collection       'Bruker APEX2 v2018.1-0'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'shelXL v2018/3'
_computing_structure_solution    
;
'shelXS-97'
;
_refine_diff_density_max         1.365
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         15201
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+33.5746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1101
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_refine_special_details          
;The data were corrected for the presence of disordered solvent using the
program SQUEEZE.,SQUEEZE
;

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 0.37788(2) 0.45144(2) 0.21449(2) 0.01453(6) Uani 1 1 d . . . . .
Rb1 Rb 0.500000 0.41475(3) 0.250000 0.02119(11) Uani 1 2 d S T P . .
Rb2 Rb 0.500000 0.16244(3) 0.250000 0.02397(11) Uani 1 2 d S T P . .
F1 F 0.39734(9) 0.03471(16) 0.19069(13) 0.0577(8) Uani 1 1 d . . . . .
F2 F 0.36251(11) -0.01455(15) 0.25728(13) 0.0609(8) Uani 1 1 d . . . . .
F3 F 0.33260(10) 0.05378(17) 0.19469(15) 0.0663(9) Uani 1 1 d . . . . .
F4 F 0.36212(14) 0.14245(18) 0.43681(12) 0.0822(11) Uani 1 1 d . U . . .
F5 F 0.30779(9) 0.1978(3) 0.40619(13) 0.0859(12) Uani 1 1 d . U . . .
F6 F 0.35819(8) 0.26494(15) 0.43117(10) 0.0406(6) Uani 1 1 d . . . . .
O1 O 0.43260(6) 0.51532(13) 0.24594(10) 0.0166(5) Uani 1 1 d . . . . .
O2 O 0.35904(7) 0.43827(14) 0.12653(10) 0.0211(5) Uani 1 1 d . . . . .
O3 O 0.34245(7) 0.38398(14) 0.27471(10) 0.0201(5) Uani 1 1 d . . . . .
O4 O 0.43471(7) 0.39549(14) 0.16945(10) 0.0194(5) Uani 1 1 d . . . . .
O5 O 0.47033(10) 0.01415(18) 0.29478(15) 0.0449(8) Uani 1 1 d . . . . .
N1 N 0.40586(8) 0.56341(16) 0.27909(11) 0.0157(6) Uani 1 1 d . . . . .
N2 N 0.35402(8) 0.52049(17) 0.11974(12) 0.0181(6) Uani 1 1 d . . . . .
N3 N 0.30539(8) 0.42326(16) 0.26033(12) 0.0179(6) Uani 1 1 d . . . . .
N4 N 0.31557(8) 0.60601(17) 0.23034(12) 0.0174(6) Uani 1 1 d . . . . .
N5 N 0.41392(9) 0.32421(16) 0.24152(12) 0.0182(6) Uani 1 1 d . . . . .
N6 N 0.45549(8) 0.26463(17) 0.17080(12) 0.0184(6) Uani 1 1 d . . . . .
C1 C 0.33224(10) 0.6606(2) 0.27300(15) 0.0205(7) Uani 1 1 d . . . . .
H1a H 0.334000 0.633700 0.310034 0.025 Uiso 1 1 calc R . . . .
H1b H 0.313246 0.705251 0.277261 0.025 Uiso 1 1 calc R . . . .
C2 C 0.37398(10) 0.6907(2) 0.25703(14) 0.0193(7) Uani 1 1 d . . . . .
C3 C 0.37831(11) 0.7682(2) 0.23889(17) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.355338 0.802104 0.240488 0.031 Uiso 1 1 calc R . . . .
C4 C 0.41516(12) 0.7963(2) 0.21878(18) 0.0321(9) Uani 1 1 d . . . . .
H4 H 0.417501 0.849227 0.207359 0.039 Uiso 1 1 calc R . . . .
C5 C 0.44868(11) 0.7471(2) 0.21529(17) 0.0279(8) Uani 1 1 d . . . . .
H5 H 0.473781 0.765364 0.199869 0.033 Uiso 1 1 calc R . . . .
C6 C 0.44528(11) 0.6705(2) 0.23462(15) 0.0217(7) Uani 1 1 d . . . . .
H6 H 0.468266 0.636637 0.232370 0.026 Uiso 1 1 calc R . . . .
C7 C 0.40857(10) 0.64290(19) 0.25720(14) 0.0168(7) Uani 1 1 d . . . . .
C8 C 0.41903(10) 0.5557(2) 0.34112(14) 0.0192(7) Uani 1 1 d . . . . .
C9 C 0.41292(11) 0.4705(2) 0.35772(15) 0.0218(7) Uani 1 1 d . . . . .
H9a H 0.384249 0.455812 0.351634 0.033 Uiso 1 1 calc GR . . . .
H9b H 0.419925 0.463579 0.397782 0.033 Uiso 1 1 calc GR . . . .
H9c H 0.430658 0.437377 0.334421 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.46397(11) 0.5796(2) 0.34959(16) 0.0254(8) Uani 1 1 d . . . . .
H10a H 0.481218 0.551548 0.322363 0.038 Uiso 1 1 calc GR . . . .
H10b H 0.472558 0.566446 0.388215 0.038 Uiso 1 1 calc GR . . . .
H10c H 0.466811 0.635872 0.343582 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.39190(12) 0.6065(2) 0.37898(16) 0.0256(8) Uani 1 1 d . . . . .
H11a H 0.392020 0.660248 0.364826 0.038 Uiso 1 1 calc GR . . . .
H11b H 0.402471 0.605542 0.417835 0.038 Uiso 1 1 calc GR . . . .
H11c H 0.363842 0.586221 0.378532 0.038 Uiso 1 1 calc GR . . . .
C12 C 0.31139(10) 0.6478(2) 0.17590(15) 0.0195(7) Uani 1 1 d . . . . .
H12a H 0.338844 0.663948 0.162472 0.023 Uiso 1 1 calc R . . . .
H12b H 0.294857 0.695589 0.181754 0.023 Uiso 1 1 calc R . . . .
C13 C 0.29123(10) 0.5977(2) 0.13127(14) 0.0197(7) Uani 1 1 d . . . . .
C14 C 0.25046(11) 0.6120(2) 0.11691(15) 0.0244(8) Uani 1 1 d . . . . .
H14 H 0.236914 0.655914 0.132748 0.029 Uiso 1 1 calc R . . . .
C15 C 0.22923(11) 0.5636(2) 0.08010(16) 0.0274(8) Uani 1 1 d . . . . .
H15 H 0.201593 0.574636 0.070355 0.033 Uiso 1 1 calc R . . . .
C16 C 0.24895(12) 0.4991(2) 0.05777(15) 0.0284(8) Uani 1 1 d . . . . .
H16 H 0.234576 0.464837 0.033145 0.034 Uiso 1 1 calc R . . . .
C17 C 0.28946(11) 0.4841(2) 0.07110(15) 0.0248(8) Uani 1 1 d . . . . .
H17 H 0.302721 0.439465 0.055834 0.030 Uiso 1 1 calc R . . . .
C18 C 0.31092(10) 0.5345(2) 0.10698(14) 0.0193(7) Uani 1 1 d . . . . .
C19 C 0.38326(10) 0.5491(2) 0.07361(15) 0.0233(8) Uani 1 1 d . . . . .
C20 C 0.42640(11) 0.5450(2) 0.09739(16) 0.0258(8) Uani 1 1 d . . . . .
H20a H 0.427696 0.574302 0.133001 0.039 Uiso 1 1 calc GR . . . .
H20b H 0.445641 0.567640 0.070092 0.039 Uiso 1 1 calc GR . . . .
H20c H 0.433730 0.490405 0.104441 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.38041(12) 0.4981(3) 0.02056(17) 0.0377(10) Uani 1 1 d . . . . .
H21a H 0.382621 0.443008 0.031336 0.057 Uiso 1 1 calc GR . . . .
H21b H 0.402735 0.511454 -0.005439 0.057 Uiso 1 1 calc GR . . . .
H21c H 0.354056 0.507049 0.001790 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.37350(13) 0.6337(3) 0.0590(2) 0.0440(12) Uani 1 1 d . . . . .
H22a H 0.344873 0.637779 0.046835 0.066 Uiso 1 1 calc GR . . . .
H22b H 0.391482 0.651198 0.028262 0.066 Uiso 1 1 calc GR . . . .
H22c H 0.377857 0.666538 0.092432 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.27434(10) 0.5807(2) 0.24902(15) 0.0183(7) Uani 1 1 d . . . . .
H23a H 0.262611 0.545123 0.220230 0.022 Uiso 1 1 calc R . . . .
H23b H 0.256242 0.626896 0.251749 0.022 Uiso 1 1 calc R . . . .
C24 C 0.27527(10) 0.5398(2) 0.30528(15) 0.0199(7) Uani 1 1 d . . . . .
C25 C 0.26126(11) 0.5781(2) 0.35336(16) 0.0256(8) Uani 1 1 d . . . . .
H25 H 0.249142 0.628254 0.349723 0.031 Uiso 1 1 calc R . . . .
C26 C 0.26461(13) 0.5446(2) 0.40637(17) 0.0324(9) Uani 1 1 d . . . . .
H26 H 0.254602 0.571272 0.438843 0.039 Uiso 1 1 calc R . . . .
C27 C 0.28281(12) 0.4713(2) 0.41187(17) 0.0305(9) Uani 1 1 d . . . . .
H27 H 0.285713 0.448367 0.448285 0.037 Uiso 1 1 calc R . . . .
C28 C 0.29654(11) 0.4323(2) 0.36468(15) 0.0228(8) Uani 1 1 d . . . . .
H28 H 0.309305 0.382789 0.368632 0.027 Uiso 1 1 calc R . . . .
C29 C 0.29180(10) 0.4651(2) 0.31097(14) 0.0184(7) Uani 1 1 d . . . . .
C30 C 0.27528(10) 0.3623(2) 0.23973(16) 0.0225(8) Uani 1 1 d . . . . .
C31 C 0.29444(12) 0.3226(2) 0.18776(17) 0.0300(9) Uani 1 1 d . . . . .
H31a H 0.302720 0.362435 0.160241 0.045 Uiso 1 1 calc GR . . . .
H31b H 0.274327 0.287613 0.170351 0.045 Uiso 1 1 calc GR . . . .
H31c H 0.318493 0.292525 0.199531 0.045 Uiso 1 1 calc GR . . . .
C32 C 0.26671(12) 0.3008(2) 0.28493(18) 0.0304(9) Uani 1 1 d . . . . .
H32a H 0.292672 0.279236 0.298690 0.046 Uiso 1 1 calc GR . . . .
H32b H 0.250087 0.258822 0.268572 0.046 Uiso 1 1 calc GR . . . .
H32c H 0.251859 0.324719 0.316543 0.046 Uiso 1 1 calc GR . . . .
C33 C 0.23533(11) 0.4017(2) 0.22223(17) 0.0293(9) Uani 1 1 d . . . . .
H33a H 0.224882 0.432952 0.253850 0.044 Uiso 1 1 calc GR . . . .
H33b H 0.215126 0.361815 0.212060 0.044 Uiso 1 1 calc GR . . . .
H33c H 0.240333 0.435637 0.189535 0.044 Uiso 1 1 calc GR . . . .
C34 C 0.43561(10) 0.3244(2) 0.19078(14) 0.0174(7) Uani 1 1 d . . . . .
C35 C 0.47150(10) 0.2689(2) 0.11253(15) 0.0189(7) Uani 1 1 d . . . . .
C36 C 0.50585(11) 0.3297(2) 0.10422(16) 0.0264(8) Uani 1 1 d . . . . .
H36a H 0.528425 0.319087 0.131150 0.032 Uiso 1 1 calc R . . . .
H36b H 0.495078 0.382549 0.112113 0.032 Uiso 1 1 calc R . . . .
C37 C 0.52233(13) 0.3261(3) 0.04272(18) 0.0337(10) Uani 1 1 d . . . . .
H37 H 0.544475 0.365839 0.037785 0.040 Uiso 1 1 calc R . . . .
C38 C 0.48758(14) 0.3433(3) 0.00177(17) 0.0351(10) Uani 1 1 d . . . . .
H38a H 0.497996 0.342286 -0.037612 0.042 Uiso 1 1 calc R . . . .
H38b H 0.476406 0.395984 0.009345 0.042 Uiso 1 1 calc R . . . .
C39 C 0.45388(13) 0.2825(2) 0.00876(16) 0.0313(9) Uani 1 1 d . . . . .
H39 H 0.431184 0.293905 -0.018472 0.038 Uiso 1 1 calc R . . . .
C40 C 0.43723(11) 0.2851(2) 0.06942(15) 0.0247(8) Uani 1 1 d . . . . .
H40a H 0.415346 0.245535 0.073759 0.030 Uiso 1 1 calc R . . . .
H40b H 0.425169 0.337032 0.076921 0.030 Uiso 1 1 calc R . . . .
C41 C 0.48960(13) 0.1884(2) 0.09906(16) 0.0293(9) Uani 1 1 d . . . . .
H41a H 0.468301 0.148079 0.104720 0.035 Uiso 1 1 calc R . . . .
H41b H 0.512334 0.177400 0.125631 0.035 Uiso 1 1 calc R . . . .
C42 C 0.50564(13) 0.1837(2) 0.03790(17) 0.0328(9) Uani 1 1 d . . . . .
H42 H 0.516922 0.130487 0.030450 0.039 Uiso 1 1 calc R . . . .
C43 C 0.53957(13) 0.2448(3) 0.03096(19) 0.0394(11) Uani 1 1 d . . . . .
H43a H 0.562191 0.233489 0.057654 0.047 Uiso 1 1 calc R . . . .
H43b H 0.550636 0.242630 -0.008060 0.047 Uiso 1 1 calc R . . . .
C44 C 0.47138(14) 0.2011(2) -0.00341(17) 0.0339(9) Uani 1 1 d . . . . .
H44a H 0.449511 0.161419 0.000498 0.041 Uiso 1 1 calc R . . . .
H44b H 0.481942 0.198926 -0.042690 0.041 Uiso 1 1 calc R . . . .
C45 C 0.45435(17) 0.0100(3) 0.3502(3) 0.0586(14) Uani 1 1 d . . . . .
H45a H 0.476900 0.011141 0.377638 0.088 Uiso 1 1 calc GR . . . .
H45b H 0.438881 -0.038616 0.354712 0.088 Uiso 1 1 calc GR . . . .
H45c H 0.436180 0.054562 0.356905 0.088 Uiso 1 1 calc GR . . . .
C46 C 0.49511(18) -0.0511(3) 0.2808(2) 0.0554(14) Uani 1 1 d . . . . .
H46a H 0.480484 -0.099810 0.290668 0.067 Uiso 1 1 calc R . . . .
H46b H 0.520813 -0.049243 0.302951 0.067 Uiso 1 1 calc R . . . .
C47 C 0.39836(9) 0.2558(2) 0.26460(14) 0.0168(7) Uani 1 1 d . . . . .
C48 C 0.39225(10) 0.1852(2) 0.23463(16) 0.0204(7) Uani 1 1 d . . . . .
H48 H 0.401445 0.180900 0.196571 0.025 Uiso 1 1 calc R . . . .
C49 C 0.37290(10) 0.1221(2) 0.26035(16) 0.0220(7) Uani 1 1 d . . . . .
C50 C 0.35839(11) 0.1252(2) 0.31525(16) 0.0259(8) Uani 1 1 d . . . . .
H50 H 0.344676 0.082113 0.331981 0.031 Uiso 1 1 calc R . . . .
C51 C 0.36474(10) 0.1943(2) 0.34501(15) 0.0219(7) Uani 1 1 d . . . . .
C52 C 0.38439(10) 0.2576(2) 0.32102(15) 0.0205(7) Uani 1 1 d . . . . .
H52 H 0.388561 0.303295 0.343050 0.025 Uiso 1 1 calc R . . . .
C53 C 0.36626(13) 0.0500(2) 0.22576(18) 0.0320(9) Uani 1 1 d . . . . .
C54 C 0.34843(13) 0.1996(3) 0.40431(17) 0.0347(10) Uani 1 1 d . . . . .
C55 C 0.4209(2) -0.0121(4) 0.5466(4) 0.163(5) Uani 1 1 d . U . . .
H55a H 0.414694 -0.019310 0.506343 0.244 Uiso 1 1 calc GR . . . .
H55b H 0.405723 -0.050641 0.568997 0.244 Uiso 1 1 calc GR . . . .
H55c H 0.450337 -0.018980 0.552883 0.244 Uiso 1 1 calc GR . . . .
C56 C 0.40824(15) 0.0702(3) 0.5649(3) 0.115(3) Uani 1 1 d G U . . .
H56a H 0.422872 0.108669 0.541026 0.138 Uiso 1 1 calc R . . . .
H56b H 0.416835 0.078582 0.604613 0.138 Uiso 1 1 calc R . . . .
C57 C 0.36205(15) 0.0848(2) 0.5601(2) 0.104(3) Uani 1 1 d G U . . .
H57a H 0.353498 0.076300 0.520362 0.125 Uiso 1 1 calc R . . . .
H57b H 0.347464 0.046229 0.583924 0.125 Uiso 1 1 calc R . . . .
C58 C 0.34899(16) 0.1670(3) 0.5783(3) 0.115(3) Uani 1 1 d G U . . .
H58a H 0.357449 0.175653 0.618052 0.138 Uiso 1 1 calc R . . . .
H58b H 0.363506 0.205746 0.554467 0.138 Uiso 1 1 calc R . . . .
C59 C 0.30281(17) 0.1809(3) 0.5733(3) 0.114(3) Uani 1 1 d G U . . .
H59a H 0.294500 0.176292 0.533541 0.170 Uiso 1 1 calc GR . . . .
H59b H 0.296196 0.233278 0.587198 0.170 Uiso 1 1 calc GR . . . .
H59c H 0.288158 0.141972 0.595983 0.170 Uiso 1 1 calc GR . . . .


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 O1 2.223(2) . ?
Ce1 O2 2.177(2) . ?
Ce1 O3 2.167(2) . ?
Ce1 O4 2.344(2) . ?
Ce1 N1 2.616(3) . ?
Ce1 N2 2.648(3) . ?
Ce1 N3 2.647(3) . ?
Ce1 N5 2.559(3) . ?
Rb1 Rb1 0.0000(9) 7_656 ?
Rb1 O1 2.797(2) 7_656 ?
Rb1 O1 2.797(2) . ?
Rb1 O4 2.875(2) 7_656 ?
Rb1 O4 2.875(2) . ?
Rb2 O5 2.918(3) . ?
Rb2 O5 2.918(3) 7_656 ?
Rb2 N6 2.945(3) 7_656 ?
Rb2 N6 2.945(3) . ?
F1 C53 1.336(5) . ?
F2 C53 1.339(5) . ?
F3 C53 1.323(5) . ?
F4 C54 1.322(5) . ?
F5 C54 1.328(5) . ?
F6 C54 1.326(5) . ?
O1 N1 1.433(3) . ?
O2 N2 1.428(4) . ?
O3 N3 1.426(3) . ?
O4 C34 1.318(4) . ?
O5 C45 1.411(6) . ?
O5 C46 1.419(6) . ?
N1 C7 1.460(4) . ?
N1 C8 1.532(4) . ?
N2 C18 1.459(4) . ?
N2 C19 1.529(4) . ?
N3 C29 1.463(4) . ?
N3 C30 1.514(4) . ?
N4 C1 1.478(4) . ?
N4 C12 1.478(4) . ?
N4 C23 1.481(4) . ?
N5 C34 1.391(4) . ?
N5 C47 1.389(4) . ?
N6 C34 1.302(4) . ?
N6 C35 1.473(4) . ?
C1 C2 1.505(5) . ?
C2 C3 1.403(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.395(5) . ?
C6 C7 1.394(5) . ?
C8 C9 1.526(5) . ?
C8 C10 1.536(5) . ?
C8 C11 1.530(5) . ?
C12 C13 1.511(5) . ?
C13 C14 1.395(5) . ?
C13 C18 1.384(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.385(6) . ?
C16 C17 1.384(5) . ?
C17 C18 1.398(5) . ?
C19 C20 1.518(5) . ?
C19 C21 1.530(5) . ?
C19 C22 1.525(5) . ?
C23 C24 1.502(5) . ?
C24 C25 1.388(5) . ?
C24 C29 1.396(5) . ?
C25 C26 1.381(6) . ?
C26 C27 1.396(6) . ?
C27 C28 1.374(5) . ?
C28 C29 1.395(5) . ?
C30 C31 1.536(5) . ?
C30 C32 1.526(5) . ?
C30 C33 1.525(5) . ?
C35 C36 1.543(5) . ?
C35 C40 1.537(5) . ?
C35 C41 1.534(5) . ?
C36 C37 1.549(5) . ?
C37 C38 1.519(6) . ?
C37 C43 1.528(6) . ?
C38 C39 1.524(6) . ?
C39 C40 1.532(5) . ?
C39 C44 1.536(6) . ?
C41 C42 1.538(5) . ?
C42 C43 1.533(6) . ?
C42 C44 1.513(6) . ?
C46 C46 1.486(11) 7_656 ?
C47 C48 1.415(5) . ?
C47 C52 1.408(5) . ?
C48 C49 1.393(5) . ?
C49 C50 1.381(5) . ?
C49 C53 1.496(5) . ?
C50 C51 1.392(5) . ?
C51 C52 1.382(5) . ?
C51 C54 1.500(5) . ?
C55 C56 1.5308 . ?
C56 C57 1.5332 . ?
C57 C58 1.5331 . ?
C58 C59 1.5310 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O4 73.54(8) . . ?
O1 Ce1 N1 33.21(8) . . ?
O1 Ce1 N2 107.36(9) . . ?
O1 Ce1 N3 132.23(9) . . ?
O1 Ce1 N5 88.11(9) . . ?
O2 Ce1 O1 126.62(9) . . ?
O2 Ce1 O4 75.44(9) . . ?
O2 Ce1 N1 136.94(9) . . ?
O2 Ce1 N2 32.61(9) . . ?
O2 Ce1 N3 96.79(9) . . ?
O2 Ce1 N5 106.22(9) . . ?
O3 Ce1 O1 118.22(9) . . ?
O3 Ce1 O2 114.79(9) . . ?
O3 Ce1 O4 120.12(8) . . ?
O3 Ce1 N1 101.28(9) . . ?
O3 Ce1 N2 129.46(9) . . ?
O3 Ce1 N3 32.55(8) . . ?
O3 Ce1 N5 68.11(9) . . ?
O4 Ce1 N1 106.74(8) . . ?
O4 Ce1 N2 91.88(8) . . ?
O4 Ce1 N3 144.95(8) . . ?
O4 Ce1 N5 53.15(8) . . ?
N1 Ce1 N2 105.50(9) . . ?
N1 Ce1 N3 102.00(9) . . ?
N3 Ce1 N2 99.42(9) . . ?
N5 Ce1 N1 108.62(9) . . ?
N5 Ce1 N2 136.63(9) . . ?
N5 Ce1 N3 98.84(9) . . ?
Rb1 Rb1 Ce1 0.0(12) 7_656 7_656 ?
Rb1 Rb1 O1 0(10) 7_656 . ?
Rb1 Rb1 O1 0(9) 7_656 7_656 ?
Rb1 Rb1 O4 0(10) 7_656 . ?
Rb1 Rb1 O4 0(10) 7_656 7_656 ?
O1 Rb1 Ce1 132.37(5) . 7_656 ?
O1 Rb1 Ce1 30.47(5) 7_656 7_656 ?
O1 Rb1 O1 103.91(9) 7_656 . ?
O1 Rb1 O4 132.59(7) 7_656 . ?
O1 Rb1 O4 57.64(7) 7_656 7_656 ?
O1 Rb1 O4 132.59(7) . 7_656 ?
O1 Rb1 O4 57.64(7) . . ?
O4 Rb1 Ce1 33.50(5) 7_656 7_656 ?
O4 Rb1 Ce1 150.34(5) . 7_656 ?
O4 Rb1 O4 166.81(9) . 7_656 ?
O5 Rb2 O5 58.85(14) . 7_656 ?
O5 Rb2 N6 125.74(8) . . ?
O5 Rb2 N6 116.87(9) . 7_656 ?
O5 Rb2 N6 116.87(9) 7_656 . ?
O5 Rb2 N6 125.73(8) 7_656 7_656 ?
N6 Rb2 N6 107.02(11) 7_656 . ?
Ce1 O1 Rb1 109.89(9) . . ?
Ce1 O1 Rb1 109.89(9) . 7_656 ?
Rb1 O1 Rb1 0.000(15) 7_656 . ?
N1 O1 Ce1 88.62(15) . . ?
N1 O1 Rb1 144.59(17) . . ?
N1 O1 Rb1 144.59(17) . 7_656 ?
N2 O2 Ce1 92.12(16) . . ?
N3 O3 Ce1 92.57(16) . . ?
Ce1 O4 Rb1 103.89(8) . 7_656 ?
Ce1 O4 Rb1 103.89(8) . . ?
Rb1 O4 Rb1 0.0 7_656 . ?
C34 O4 Ce1 102.84(19) . . ?
C34 O4 Rb1 80.63(18) . . ?
C34 O4 Rb1 80.63(18) . 7_656 ?
C45 O5 Rb2 120.2(3) . . ?
C45 O5 C46 112.8(4) . . ?
C46 O5 Rb2 114.4(3) . . ?
O1 N1 Ce1 58.17(13) . . ?
O1 N1 C7 107.9(2) . . ?
O1 N1 C8 107.6(2) . . ?
C7 N1 Ce1 119.98(19) . . ?
C7 N1 C8 113.7(3) . . ?
C8 N1 Ce1 126.3(2) . . ?
O2 N2 Ce1 55.26(13) . . ?
O2 N2 C18 107.2(3) . . ?
O2 N2 C19 108.9(2) . . ?
C18 N2 Ce1 122.1(2) . . ?
C18 N2 C19 113.7(3) . . ?
C19 N2 Ce1 124.1(2) . . ?
O3 N3 Ce1 54.87(13) . . ?
O3 N3 C29 107.1(3) . . ?
O3 N3 C30 107.6(2) . . ?
C29 N3 Ce1 121.04(19) . . ?
C29 N3 C30 113.8(3) . . ?
C30 N3 Ce1 125.1(2) . . ?
C1 N4 C23 108.5(3) . . ?
C12 N4 C1 108.6(3) . . ?
C12 N4 C23 108.5(3) . . ?
Ce1 N5 Rb1 90.35(8) . 7_656 ?
C34 N5 Ce1 90.98(19) . . ?
C34 N5 Rb1 66.89(17) . 7_656 ?
C47 N5 Ce1 130.5(2) . . ?
C47 N5 Rb1 134.6(2) . 7_656 ?
C47 N5 C34 121.7(3) . . ?
Rb2 N6 Rb1 83.87(7) . 7_656 ?
C34 N6 Rb1 55.54(18) . 7_656 ?
C34 N6 Rb2 119.0(2) . . ?
C34 N6 C35 118.4(3) . . ?
C35 N6 Rb1 108.37(19) . 7_656 ?
C35 N6 Rb2 116.55(19) . . ?
N4 C1 C2 112.3(3) . . ?
C3 C2 C1 119.5(3) . . ?
C7 C2 C1 122.1(3) . . ?
C7 C2 C3 118.4(3) . . ?
C4 C3 C2 121.6(3) . . ?
C3 C4 C5 119.8(4) . . ?
C4 C5 C6 119.4(3) . . ?
C7 C6 C5 120.8(3) . . ?
C2 C7 N1 120.0(3) . . ?
C6 C7 N1 120.2(3) . . ?
C6 C7 C2 119.7(3) . . ?
N1 C8 C10 111.7(3) . . ?
C9 C8 N1 106.9(3) . . ?
C9 C8 C10 110.2(3) . . ?
C9 C8 C11 108.6(3) . . ?
C11 C8 N1 110.3(3) . . ?
C11 C8 C10 109.0(3) . . ?
N4 C12 C13 111.7(3) . . ?
C14 C13 C12 119.0(3) . . ?
C18 C13 C12 122.1(3) . . ?
C18 C13 C14 118.7(3) . . ?
C15 C14 C13 121.6(4) . . ?
C16 C15 C14 118.9(3) . . ?
C17 C16 C15 120.4(4) . . ?
C16 C17 C18 120.2(4) . . ?
C13 C18 N2 119.4(3) . . ?
C13 C18 C17 120.1(3) . . ?
C17 C18 N2 120.5(3) . . ?
N2 C19 C21 111.2(3) . . ?
C20 C19 N2 107.5(3) . . ?
C20 C19 C21 109.4(3) . . ?
C20 C19 C22 108.8(3) . . ?
C22 C19 N2 109.6(3) . . ?
C22 C19 C21 110.2(4) . . ?
N4 C23 C24 112.4(3) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 C29 118.8(3) . . ?
C29 C24 C23 121.4(3) . . ?
C26 C25 C24 121.2(4) . . ?
C25 C26 C27 119.5(4) . . ?
C28 C27 C26 120.1(4) . . ?
C27 C28 C29 120.3(4) . . ?
C24 C29 N3 119.2(3) . . ?
C28 C29 N3 120.7(3) . . ?
C28 C29 C24 120.0(3) . . ?
N3 C30 C31 107.3(3) . . ?
N3 C30 C32 111.8(3) . . ?
N3 C30 C33 109.7(3) . . ?
C32 C30 C31 109.1(3) . . ?
C33 C30 C31 109.1(3) . . ?
C33 C30 C32 109.8(3) . . ?
O4 C34 Rb1 73.32(17) . 7_656 ?
O4 C34 N5 108.7(3) . . ?
N5 C34 Rb1 87.51(19) . 7_656 ?
N6 C34 Rb1 103.2(2) . 7_656 ?
N6 C34 O4 126.9(3) . . ?
N6 C34 N5 124.3(3) . . ?
N6 C35 C36 114.2(3) . . ?
N6 C35 C40 111.6(3) . . ?
N6 C35 C41 106.6(3) . . ?
C40 C35 C36 108.8(3) . . ?
C41 C35 C36 107.5(3) . . ?
C41 C35 C40 107.8(3) . . ?
C35 C36 Rb1 96.3(2) . 7_656 ?
C35 C36 C37 110.2(3) . . ?
C37 C36 Rb1 153.5(2) . 7_656 ?
C38 C37 C36 109.2(3) . . ?
C38 C37 C43 109.7(4) . . ?
C43 C37 C36 109.5(4) . . ?
C37 C38 C39 109.7(3) . . ?
C38 C39 C40 109.8(3) . . ?
C38 C39 C44 109.4(3) . . ?
C40 C39 C44 109.4(3) . . ?
C39 C40 C35 110.8(3) . . ?
C35 C41 C42 111.9(3) . . ?
C43 C42 C41 108.1(3) . . ?
C44 C42 C41 110.0(3) . . ?
C44 C42 C43 109.4(4) . . ?
C37 C43 C42 109.7(3) . . ?
C42 C44 C39 109.4(3) . . ?
O5 C46 C46 110.5(4) . 7_656 ?
N5 C47 C48 125.2(3) . . ?
N5 C47 C52 118.1(3) . . ?
C52 C47 C48 116.5(3) . . ?
C49 C48 C47 120.7(3) . . ?
C48 C49 C53 118.0(3) . . ?
C50 C49 C48 122.3(3) . . ?
C50 C49 C53 119.6(3) . . ?
C49 C50 C51 117.1(3) . . ?
C50 C51 C54 118.0(3) . . ?
C52 C51 C50 122.0(3) . . ?
C52 C51 C54 120.0(3) . . ?
C51 C52 C47 121.4(3) . . ?
F1 C53 F2 104.6(4) . . ?
F1 C53 C49 113.0(3) . . ?
F2 C53 C49 113.1(3) . . ?
F3 C53 F1 107.3(4) . . ?
F3 C53 F2 105.8(3) . . ?
F3 C53 C49 112.5(3) . . ?
F4 C54 F5 107.5(4) . . ?
F4 C54 F6 105.5(3) . . ?
F4 C54 C51 112.1(4) . . ?
F5 C54 F6 104.1(4) . . ?
F5 C54 C51 112.6(3) . . ?
F6 C54 C51 114.3(3) . . ?
C55 C56 C57 113.3 . . ?
C58 C57 C56 113.8 . . ?
C59 C58 C57 113.3 . . ?

