# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_r20201219b
_database_code_depnum_ccdc_archive 'CCDC 2125831'
loop_
_audit_author_name
_audit_author_address
'Wenchao Yan'
;peking university
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H32 B2 Ce F3 N12 O3 S'
_chemical_formula_sum            'C25 H32 B2 Ce F3 N12 O3 S'
_chemical_formula_weight         799.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.0062(6)
_cell_length_b                   11.9280(4)
_cell_length_c                   20.4810(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.006(5)
_cell_angle_gamma                90
_cell_volume                     3396.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12611
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.3390
_cell_measurement_theta_min      1.9660
_shelx_estimated_absorpt_T_max   0.789
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    3.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    3.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    3.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029973000
_diffrn_orient_matrix_UB_12      0.0591854000
_diffrn_orient_matrix_UB_13      0.0025119000
_diffrn_orient_matrix_UB_21      -0.0509246000
_diffrn_orient_matrix_UB_22      -0.0034266000
_diffrn_orient_matrix_UB_23      -0.0045013000
_diffrn_orient_matrix_UB_31      -0.0001253000
_diffrn_orient_matrix_UB_32      -0.0046902000
_diffrn_orient_matrix_UB_33      0.0345146000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4976
_reflns_number_total             6925
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00165(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+5.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B2(H2A)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C17(H17),
 C18(H18), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.35345(2) 0.30665(2) 0.54924(2) 0.04086(11) Uani 1 1 d . . . . .
S1 S 0.48418(9) 0.60038(9) 0.58818(7) 0.0437(3) Uani 1 1 d . . . . .
F1 F 0.6027(3) 0.6799(3) 0.6839(2) 0.0956(13) Uani 1 1 d . . . . .
F2 F 0.6329(3) 0.5101(3) 0.6575(2) 0.1071(15) Uani 1 1 d . . . . .
F3 F 0.5162(3) 0.5450(4) 0.7122(2) 0.1098(15) Uani 1 1 d . . . . .
O1 O 0.5492(2) 0.6366(3) 0.54255(18) 0.0554(9) Uani 1 1 d . . . . .
O2 O 0.4160(2) 0.6823(3) 0.60324(18) 0.0550(9) Uani 1 1 d . . . . .
O3 O 0.4436(2) 0.4899(3) 0.57455(17) 0.0507(9) Uani 1 1 d . . . . .
N1 N 0.2746(3) 0.1968(3) 0.4482(2) 0.0464(10) Uani 1 1 d . . . . .
N2 N 0.1798(3) 0.2070(3) 0.4227(2) 0.0446(10) Uani 1 1 d . . . . .
N3 N 0.1394(3) 0.4050(3) 0.45593(19) 0.0417(9) Uani 1 1 d . . . . .
N4 N 0.2285(3) 0.4375(3) 0.4858(2) 0.0501(11) Uani 1 1 d . . . . .
N5 N 0.1016(3) 0.2396(3) 0.5255(2) 0.0433(10) Uani 1 1 d . . . . .
N6 N 0.1747(3) 0.2597(3) 0.5751(2) 0.0460(10) Uani 1 1 d . . . . .
N7 N 0.5226(3) 0.2347(4) 0.5970(3) 0.0611(13) Uani 1 1 d . . . . .
N8 N 0.5401(3) 0.1931(4) 0.6606(3) 0.0642(14) Uani 1 1 d . . . . .
N9 N 0.3939(3) 0.0695(3) 0.6524(2) 0.0537(11) Uani 1 1 d . . . . .
N10 N 0.3449(3) 0.1053(3) 0.5946(2) 0.0531(11) Uani 1 1 d . . . . .
N11 N 0.3574(3) 0.3292(3) 0.6743(2) 0.0535(12) Uani 1 1 d . . . . .
N12 N 0.4002(3) 0.2524(4) 0.7185(2) 0.0642(14) Uani 1 1 d . . . . .
C1 C 0.3132(4) 0.1195(4) 0.4115(3) 0.0525(14) Uani 1 1 d . . . . .
C2 C 0.2437(5) 0.0811(5) 0.3633(3) 0.0645(16) Uani 1 1 d . . . . .
H2 H 0.252133 0.026420 0.330772 0.077 Uiso 1 1 calc R . . . .
C3 C 0.1600(4) 0.1366(4) 0.3710(3) 0.0612(15) Uani 1 1 d . . . . .
H3 H 0.099591 0.127338 0.344964 0.073 Uiso 1 1 calc R . . . .
C4 C 0.0886(3) 0.4963(4) 0.4325(2) 0.0400(11) Uani 1 1 d . . . . .
C5 C 0.1456(3) 0.5884(4) 0.4459(3) 0.0541(14) Uani 1 1 d . . . . .
H5 H 0.130137 0.663957 0.434529 0.065 Uiso 1 1 calc R . . . .
C6 C 0.2309(4) 0.5486(4) 0.4797(3) 0.0624(17) Uani 1 1 d . . . . .
H6 H 0.283875 0.594505 0.496143 0.075 Uiso 1 1 calc R . . . .
C7 C 0.0305(4) 0.1792(4) 0.5492(3) 0.0514(14) Uani 1 1 d . . . . .
C8 C 0.0571(4) 0.1618(4) 0.6146(3) 0.0585(15) Uani 1 1 d . . . . .
H8 H 0.021431 0.123103 0.644110 0.070 Uiso 1 1 calc R . . . .
C9 C 0.1466(4) 0.2119(4) 0.6295(3) 0.0553(14) Uani 1 1 d . . . . .
H9 H 0.182855 0.212528 0.671831 0.066 Uiso 1 1 calc R . . . .
C10 C 0.4140(4) 0.0839(5) 0.4262(3) 0.0670(17) Uani 1 1 d . . . . .
H10A H 0.455588 0.136419 0.406129 0.100 Uiso 1 1 calc GR . . . .
H10B H 0.421563 0.008551 0.408430 0.100 Uiso 1 1 calc GR . . . .
H10C H 0.432044 0.082815 0.473990 0.100 Uiso 1 1 calc GR . . . .
C11 C -0.0130(3) 0.4912(4) 0.3994(2) 0.0511(13) Uani 1 1 d . . . . .
H11A H -0.014511 0.450778 0.357598 0.077 Uiso 1 1 calc GR . . . .
H11B H -0.037393 0.567472 0.390981 0.077 Uiso 1 1 calc GR . . . .
H11C H -0.053309 0.451981 0.427925 0.077 Uiso 1 1 calc GR . . . .
C12 C -0.0568(4) 0.1389(5) 0.5072(3) 0.0768(19) Uani 1 1 d . . . . .
H12A H -0.090725 0.202951 0.485168 0.115 Uiso 1 1 calc GR . . . .
H12B H -0.099338 0.100681 0.534687 0.115 Uiso 1 1 calc GR . . . .
H12C H -0.037994 0.086646 0.474191 0.115 Uiso 1 1 calc GR . . . .
C13 C 0.6078(4) 0.2489(5) 0.5759(4) 0.098(3) Uani 1 1 d . . . . .
H13 H 0.617426 0.274188 0.533224 0.118 Uiso 1 1 calc R . . . .
C14 C 0.6818(5) 0.2210(6) 0.6262(5) 0.105(3) Uani 1 1 d . . . . .
H14 H 0.749180 0.225752 0.624384 0.126 Uiso 1 1 calc R . . . .
C15 C 0.6369(5) 0.1859(5) 0.6777(4) 0.082(2) Uani 1 1 d . . . . .
C16 C 0.3786(4) -0.0449(4) 0.6587(3) 0.0486(13) Uani 1 1 d . . . . .
C17 C 0.3193(4) -0.0792(4) 0.6046(3) 0.0564(14) Uani 1 1 d . . . . .
H17 H 0.297238 -0.153457 0.595333 0.068 Uiso 1 1 calc R . . . .
C18 C 0.2976(4) 0.0129(4) 0.5664(3) 0.0577(15) Uani 1 1 d . . . . .
H18 H 0.255875 0.013335 0.526203 0.069 Uiso 1 1 calc R . . . .
C19 C 0.3204(4) 0.4100(4) 0.7115(3) 0.0552(14) Uani 1 1 d . . . . .
C20 C 0.3424(4) 0.3843(5) 0.7776(3) 0.0687(17) Uani 1 1 d . . . . .
H20 H 0.326158 0.427458 0.813616 0.082 Uiso 1 1 calc R . . . .
C21 C 0.3918(5) 0.2853(6) 0.7812(3) 0.078(2) Uani 1 1 d . . . . .
H21 H 0.415795 0.246535 0.820333 0.094 Uiso 1 1 calc R . . . .
C22 C 0.6792(5) 0.1434(7) 0.7444(4) 0.119(3) Uani 1 1 d . . . . .
H22A H 0.651812 0.185507 0.778733 0.178 Uiso 1 1 calc GR . . . .
H22B H 0.749127 0.153437 0.749519 0.178 Uiso 1 1 calc GR . . . .
H22C H 0.664027 0.063622 0.748163 0.178 Uiso 1 1 calc GR . . . .
C23 C 0.4252(5) -0.1099(5) 0.7157(3) 0.0762(19) Uani 1 1 d . . . . .
H23A H 0.495025 -0.098700 0.719773 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.410642 -0.189746 0.709071 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.400812 -0.084183 0.756014 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.2659(4) 0.5060(4) 0.6796(3) 0.0606(15) Uani 1 1 d . . . . .
H24A H 0.311001 0.563762 0.668462 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.223754 0.537356 0.709786 0.091 Uiso 1 1 calc GR . . . .
H24C H 0.226929 0.480330 0.639355 0.091 Uiso 1 1 calc GR . . . .
C25 C 0.5638(5) 0.5806(6) 0.6647(4) 0.0714(18) Uani 1 1 d . . . . .
B1 B 0.1086(4) 0.2811(4) 0.4547(3) 0.0463(15) Uani 1 1 d . . . . .
H1 H 0.043700 0.274447 0.428593 0.056 Uiso 1 1 calc R . . . .
B2 B 0.4560(5) 0.1484(6) 0.6966(4) 0.0645(19) Uani 1 1 d . . . . .
H2A H 0.483806 0.106494 0.736745 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.545(4) 3_666 ?
Ce1 O3 2.546(3) . ?
Ce1 N1 2.580(4) . ?
Ce1 N4 2.575(4) . ?
Ce1 N6 2.681(4) . ?
Ce1 N7 2.596(4) . ?
Ce1 N10 2.583(4) . ?
Ce1 N11 2.570(4) . ?
S1 O1 1.448(4) . ?
S1 O2 1.426(3) . ?
S1 O3 1.449(3) . ?
S1 C25 1.824(6) . ?
F1 C25 1.343(7) . ?
F2 C25 1.304(7) . ?
F3 C25 1.315(7) . ?
N1 N2 1.372(5) . ?
N1 C1 1.345(6) . ?
N2 C3 1.354(6) . ?
N2 B1 1.538(7) . ?
N3 N4 1.378(5) . ?
N3 C4 1.356(5) . ?
N3 B1 1.538(6) . ?
N4 C6 1.332(6) . ?
N5 N6 1.372(5) . ?
N5 C7 1.366(6) . ?
N5 B1 1.546(7) . ?
N6 C9 1.351(6) . ?
N7 N8 1.388(6) . ?
N7 C13 1.329(7) . ?
N8 C15 1.361(7) . ?
N8 B2 1.558(9) . ?
N9 N10 1.363(6) . ?
N9 C16 1.390(6) . ?
N9 B2 1.506(8) . ?
N10 C18 1.376(6) . ?
N11 N12 1.372(6) . ?
N11 C19 1.368(6) . ?
N12 C21 1.363(7) . ?
N12 B2 1.561(8) . ?
C1 C2 1.377(7) . ?
C1 C10 1.470(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(7) . ?
C4 C11 1.501(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.360(8) . ?
C7 C12 1.486(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(7) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.409(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.360(10) . ?
C15 C22 1.508(10) . ?
C16 C17 1.364(7) . ?
C16 C23 1.485(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(8) . ?
C19 C24 1.483(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 H1 1.0000 . ?
B2 H2A 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
O1 Ce1 O3 67.97(11) 3_666 . ?
O1 Ce1 N1 76.02(12) 3_666 . ?
O1 Ce1 N4 81.88(12) 3_666 . ?
O1 Ce1 N6 143.05(12) 3_666 . ?
O1 Ce1 N7 79.59(14) 3_666 . ?
O1 Ce1 N10 124.44(12) 3_666 . ?
O1 Ce1 N11 139.49(13) 3_666 . ?
O3 Ce1 N1 138.79(12) . . ?
O3 Ce1 N4 82.64(11) . . ?
O3 Ce1 N6 126.24(11) . . ?
O3 Ce1 N7 78.46(12) . . ?
O3 Ce1 N10 140.24(12) . . ?
O3 Ce1 N11 75.95(13) . . ?
N1 Ce1 N6 74.56(13) . . ?
N1 Ce1 N7 114.57(14) . . ?
N1 Ce1 N10 77.42(13) . . ?
N4 Ce1 N1 72.86(13) . . ?
N4 Ce1 N6 68.46(12) . . ?
N4 Ce1 N7 157.37(14) . . ?
N4 Ce1 N10 133.34(13) . . ?
N7 Ce1 N6 133.46(14) . . ?
N10 Ce1 N6 69.45(13) . . ?
N10 Ce1 N7 68.76(14) . . ?
N11 Ce1 N1 143.84(14) . . ?
N11 Ce1 N4 111.70(13) . . ?
N11 Ce1 N6 74.43(13) . . ?
N11 Ce1 N7 75.63(15) . . ?
N11 Ce1 N10 74.64(14) . . ?
O1 S1 O3 114.2(2) . . ?
O1 S1 C25 103.1(3) . . ?
O2 S1 O1 115.2(2) . . ?
O2 S1 O3 114.1(2) . . ?
O2 S1 C25 105.0(3) . . ?
O3 S1 C25 103.4(3) . . ?
S1 O1 Ce1 172.7(2) . 3_666 ?
S1 O3 Ce1 173.4(2) . . ?
N2 N1 Ce1 124.1(3) . . ?
C1 N1 Ce1 129.4(3) . . ?
C1 N1 N2 106.5(4) . . ?
N1 N2 B1 122.5(4) . . ?
C3 N2 N1 109.8(4) . . ?
C3 N2 B1 127.5(4) . . ?
N4 N3 B1 121.0(4) . . ?
C4 N3 N4 109.8(4) . . ?
C4 N3 B1 129.2(4) . . ?
N3 N4 Ce1 125.2(3) . . ?
C6 N4 Ce1 128.9(3) . . ?
C6 N4 N3 105.7(4) . . ?
N6 N5 B1 120.8(4) . . ?
C7 N5 N6 109.8(4) . . ?
C7 N5 B1 129.4(4) . . ?
N5 N6 Ce1 121.3(3) . . ?
C9 N6 Ce1 128.6(3) . . ?
C9 N6 N5 105.7(4) . . ?
N8 N7 Ce1 121.4(3) . . ?
C13 N7 Ce1 130.6(4) . . ?
C13 N7 N8 106.6(5) . . ?
N7 N8 B2 120.6(4) . . ?
C15 N8 N7 108.8(6) . . ?
C15 N8 B2 130.0(6) . . ?
N10 N9 C16 108.7(4) . . ?
N10 N9 B2 121.3(4) . . ?
C16 N9 B2 130.0(5) . . ?
N9 N10 Ce1 124.2(3) . . ?
N9 N10 C18 106.2(4) . . ?
C18 N10 Ce1 129.4(4) . . ?
N12 N11 Ce1 122.7(3) . . ?
C19 N11 Ce1 131.7(4) . . ?
C19 N11 N12 105.6(4) . . ?
N11 N12 B2 122.4(5) . . ?
C21 N12 N11 110.3(5) . . ?
C21 N12 B2 127.1(5) . . ?
N1 C1 C2 109.3(5) . . ?
N1 C1 C10 121.7(5) . . ?
C2 C1 C10 128.9(5) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 C1 107.3(5) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 C2 107.1(5) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
N3 C4 C5 107.8(4) . . ?
N3 C4 C11 123.7(4) . . ?
C5 C4 C11 128.5(4) . . ?
C4 C5 H5 127.1 . . ?
C4 C5 C6 105.8(4) . . ?
C6 C5 H5 127.1 . . ?
N4 C6 C5 110.9(5) . . ?
N4 C6 H6 124.5 . . ?
C5 C6 H6 124.5 . . ?
N5 C7 C12 123.3(6) . . ?
C8 C7 N5 107.8(5) . . ?
C8 C7 C12 128.8(5) . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(5) . . ?
C9 C8 H8 126.8 . . ?
N6 C9 C8 110.2(5) . . ?
N6 C9 H9 124.9 . . ?
C8 C9 H9 124.9 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 H13 125.0 . . ?
N7 C13 C14 110.1(7) . . ?
C14 C13 H13 125.0 . . ?
C13 C14 H14 127.1 . . ?
C15 C14 C13 105.7(6) . . ?
C15 C14 H14 127.1 . . ?
N8 C15 C22 121.6(8) . . ?
C14 C15 N8 108.7(6) . . ?
C14 C15 C22 129.7(7) . . ?
N9 C16 C23 121.8(5) . . ?
C17 C16 N9 107.7(4) . . ?
C17 C16 C23 130.4(5) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.2(5) . . ?
C18 C17 H17 126.4 . . ?
N10 C18 H18 125.0 . . ?
C17 C18 N10 110.1(5) . . ?
C17 C18 H18 125.0 . . ?
N11 C19 C20 109.4(5) . . ?
N11 C19 C24 120.5(5) . . ?
C20 C19 C24 130.0(5) . . ?
C19 C20 H20 126.4 . . ?
C21 C20 C19 107.2(6) . . ?
C21 C20 H20 126.4 . . ?
N12 C21 C20 107.4(6) . . ?
N12 C21 H21 126.3 . . ?
C20 C21 H21 126.3 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C25 S1 108.8(4) . . ?
F2 C25 S1 111.8(5) . . ?
F2 C25 F1 108.8(5) . . ?
F2 C25 F3 108.9(6) . . ?
F3 C25 S1 111.4(4) . . ?
F3 C25 F1 107.0(6) . . ?
N2 B1 N3 111.3(4) . . ?
N2 B1 N5 109.5(4) . . ?
N2 B1 H1 108.7 . . ?
N3 B1 N5 110.0(4) . . ?
N3 B1 H1 108.7 . . ?
N5 B1 H1 108.7 . . ?
N8 B2 N12 107.3(5) . . ?
N8 B2 H2A 108.6 . . ?
N9 B2 N8 110.1(5) . . ?
N9 B2 N12 113.3(5) . . ?
N9 B2 H2A 108.6 . . ?
N12 B2 H2A 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N1 N2 C3 -178.5(3) . . . . ?
Ce1 N1 N2 B1 -3.6(6) . . . . ?
Ce1 N1 C1 C2 178.6(4) . . . . ?
Ce1 N1 C1 C10 0.9(7) . . . . ?
Ce1 N4 C6 C5 -175.0(4) . . . . ?
Ce1 N6 C9 C8 -156.1(3) . . . . ?
Ce1 N7 N8 C15 -166.2(3) . . . . ?
Ce1 N7 N8 B2 21.9(6) . . . . ?
Ce1 N7 C13 C14 164.2(4) . . . . ?
Ce1 N10 C18 C17 174.4(3) . . . . ?
Ce1 N11 N12 C21 179.9(4) . . . . ?
Ce1 N11 N12 B2 3.9(7) . . . . ?
Ce1 N11 C19 C20 -179.7(4) . . . . ?
Ce1 N11 C19 C24 0.6(7) . . . . ?
O1 S1 C25 F1 63.5(5) . . . . ?
O1 S1 C25 F2 -56.6(5) . . . . ?
O1 S1 C25 F3 -178.8(5) . . . . ?
O2 S1 C25 F1 -57.4(5) . . . . ?
O2 S1 C25 F2 -177.6(5) . . . . ?
O2 S1 C25 F3 60.3(5) . . . . ?
O3 S1 C25 F1 -177.3(5) . . . . ?
O3 S1 C25 F2 62.6(5) . . . . ?
O3 S1 C25 F3 -59.6(5) . . . . ?
N1 N2 C3 C2 -0.3(6) . . . . ?
N1 N2 B1 N3 61.7(6) . . . . ?
N1 N2 B1 N5 -60.2(6) . . . . ?
N1 C1 C2 C3 -0.1(7) . . . . ?
N2 N1 C1 C2 -0.1(6) . . . . ?
N2 N1 C1 C10 -177.8(5) . . . . ?
N3 N4 C6 C5 -0.5(7) . . . . ?
N3 C4 C5 C6 -1.6(6) . . . . ?
N4 N3 C4 C5 1.3(6) . . . . ?
N4 N3 C4 C11 -177.6(4) . . . . ?
N4 N3 B1 N2 -57.0(6) . . . . ?
N4 N3 B1 N5 64.6(6) . . . . ?
N5 N6 C9 C8 0.2(5) . . . . ?
N5 C7 C8 C9 -0.8(6) . . . . ?
N6 N5 C7 C8 1.0(5) . . . . ?
N6 N5 C7 C12 -177.0(5) . . . . ?
N6 N5 B1 N2 74.4(5) . . . . ?
N6 N5 B1 N3 -48.3(6) . . . . ?
N7 N8 C15 C14 -0.6(7) . . . . ?
N7 N8 C15 C22 179.9(5) . . . . ?
N7 N8 B2 N9 48.2(6) . . . . ?
N7 N8 B2 N12 -75.6(6) . . . . ?
N7 C13 C14 C15 1.9(9) . . . . ?
N8 N7 C13 C14 -2.3(8) . . . . ?
N9 N10 C18 C17 -2.1(6) . . . . ?
N9 C16 C17 C18 -0.9(6) . . . . ?
N10 N9 C16 C17 -0.4(6) . . . . ?
N10 N9 C16 C23 177.9(5) . . . . ?
N10 N9 B2 N8 -62.8(6) . . . . ?
N10 N9 B2 N12 57.4(7) . . . . ?
N11 N12 C21 C20 0.3(7) . . . . ?
N11 N12 B2 N8 59.9(7) . . . . ?
N11 N12 B2 N9 -61.9(8) . . . . ?
N11 C19 C20 C21 -1.2(7) . . . . ?
N12 N11 C19 C20 1.4(6) . . . . ?
N12 N11 C19 C24 -178.3(5) . . . . ?
C1 N1 N2 C3 0.2(6) . . . . ?
C1 N1 N2 B1 175.1(4) . . . . ?
C1 C2 C3 N2 0.2(7) . . . . ?
C3 N2 B1 N3 -124.4(5) . . . . ?
C3 N2 B1 N5 113.8(6) . . . . ?
C4 N3 N4 Ce1 174.2(3) . . . . ?
C4 N3 N4 C6 -0.5(6) . . . . ?
C4 N3 B1 N2 125.6(5) . . . . ?
C4 N3 B1 N5 -112.8(5) . . . . ?
C4 C5 C6 N4 1.3(7) . . . . ?
C7 N5 N6 Ce1 157.7(3) . . . . ?
C7 N5 N6 C9 -0.7(5) . . . . ?
C7 N5 B1 N2 -104.0(5) . . . . ?
C7 N5 B1 N3 133.4(5) . . . . ?
C7 C8 C9 N6 0.4(6) . . . . ?
C10 C1 C2 C3 177.4(6) . . . . ?
C11 C4 C5 C6 177.2(5) . . . . ?
C12 C7 C8 C9 177.0(5) . . . . ?
C13 N7 N8 C15 1.8(6) . . . . ?
C13 N7 N8 B2 -170.1(5) . . . . ?
C13 C14 C15 N8 -0.8(8) . . . . ?
C13 C14 C15 C22 178.6(6) . . . . ?
C15 N8 B2 N9 -121.8(6) . . . . ?
C15 N8 B2 N12 114.4(6) . . . . ?
C16 N9 N10 Ce1 -175.2(3) . . . . ?
C16 N9 N10 C18 1.5(6) . . . . ?
C16 N9 B2 N8 114.0(6) . . . . ?
C16 N9 B2 N12 -125.8(6) . . . . ?
C16 C17 C18 N10 1.8(7) . . . . ?
C19 N11 N12 C21 -1.0(6) . . . . ?
C19 N11 N12 B2 -177.0(5) . . . . ?
C19 C20 C21 N12 0.6(8) . . . . ?
C21 N12 B2 N8 -115.4(7) . . . . ?
C21 N12 B2 N9 122.8(6) . . . . ?
C23 C16 C17 C18 -179.0(6) . . . . ?
C24 C19 C20 C21 178.4(6) . . . . ?
B1 N2 C3 C2 -174.8(5) . . . . ?
B1 N3 N4 Ce1 -3.7(6) . . . . ?
B1 N3 N4 C6 -178.3(5) . . . . ?
B1 N3 C4 C5 178.9(5) . . . . ?
B1 N3 C4 C11 0.1(8) . . . . ?
B1 N5 N6 Ce1 -20.9(5) . . . . ?
B1 N5 N6 C9 -179.4(4) . . . . ?
B1 N5 C7 C8 179.4(4) . . . . ?
B1 N5 C7 C12 1.5(8) . . . . ?
B2 N8 C15 C14 170.3(6) . . . . ?
B2 N8 C15 C22 -9.2(9) . . . . ?
B2 N9 N10 Ce1 2.2(6) . . . . ?
B2 N9 N10 C18 178.9(5) . . . . ?
B2 N9 C16 C17 -177.5(5) . . . . ?
B2 N9 C16 C23 0.8(9) . . . . ?
B2 N12 C21 C20 176.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.717
_oxdiff_exptl_absorpt_empirical_full_min 0.616
####################################################################### 
# 
# 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_r20201226d
_database_code_depnum_ccdc_archive 'CCDC 2125832'
loop_
_audit_author_name
_audit_author_address
'WC Yan'
;PKU
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H44 B2 Ce F3 N12 O3 S'
_chemical_formula_sum            'C31 H44 B2 Ce F3 N12 O3 S'
_chemical_formula_weight         883.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   13.9849(2)
_cell_length_b                   16.0016(3)
_cell_length_c                   34.7914(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.747(2)
_cell_angle_gamma                90
_cell_volume                     7769.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37946
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.5620
_cell_measurement_theta_min      1.7410
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            67866
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.731
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   1.00    2.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    2.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    2.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402974000
_diffrn_orient_matrix_UB_12      0.0254026000
_diffrn_orient_matrix_UB_13      0.0032395000
_diffrn_orient_matrix_UB_21      0.0274661000
_diffrn_orient_matrix_UB_22      0.0221794000
_diffrn_orient_matrix_UB_23      0.0145050000
_diffrn_orient_matrix_UB_31      0.0143290000
_diffrn_orient_matrix_UB_32      0.0287830000
_diffrn_orient_matrix_UB_33      -0.0140105000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11796
_reflns_number_total             15874
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       CrystalClear(Rigaku,2008)
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.044
_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)+(0.0301P)²+12.8076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1), B02S(H02S), B2(H5BA), B02I(H6BA)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C17(H17), C22(H22), C27(H27), C33(H), C38(HG),
 C43(HN), C48(HU), C53(H1AA), C58(H8AA)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C35(HA,HB,HC), C36(HD,HE,HF), C40(HH,HI,HJ), C41(HK,HL,HM), C45(HO,
 HP,HQ), C46(HR,HS,HT), C50(HV,HW,HX), C51(HY,HZ,H0AA), C55(H2AA,H3AA,H4AA),
 C56(H5AA,H6AA,H7AA), C60(H9AA,H0BA,H1BA), C61(H2BA,H3BA,H4BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.04205(2) 0.71105(2) 0.61238(2) 0.02249(7) Uani 1 1 d . . . . .
S1 S 0.27116(10) 0.79256(9) 0.56447(4) 0.0439(3) Uani 1 1 d . . . . .
F1 F 0.2908(3) 0.9050(2) 0.51175(11) 0.0862(13) Uani 1 1 d . . . . .
F2 F 0.1723(3) 0.8213(3) 0.49923(11) 0.0862(12) Uani 1 1 d . . . . .
F3 F 0.1613(3) 0.9168(2) 0.54100(11) 0.1044(17) Uani 1 1 d . . . . .
O1 O 0.1856(2) 0.7566(2) 0.58122(10) 0.0429(9) Uani 1 1 d . . . . .
O2 O 0.3269(3) 0.8475(3) 0.59002(12) 0.0702(13) Uani 1 1 d . . . . .
O3 O 0.3227(3) 0.7330(3) 0.54336(11) 0.0631(12) Uani 1 1 d . . . . .
N1 N 0.1752(2) 0.6178(2) 0.65111(10) 0.0290(9) Uani 1 1 d . . . . .
N2 N 0.1410(2) 0.5500(2) 0.67055(10) 0.0253(8) Uani 1 1 d . . . . .
N3 N -0.0367(2) 0.5643(2) 0.61212(10) 0.0236(8) Uani 1 1 d . . . . .
N4 N -0.0286(2) 0.5168(2) 0.64534(10) 0.0225(8) Uani 1 1 d . . . . .
N5 N -0.0045(2) 0.6984(2) 0.68212(10) 0.0218(8) Uani 1 1 d . . . . .
N6 N 0.0020(2) 0.6222(2) 0.70042(10) 0.0214(8) Uani 1 1 d . . . . .
N7 N -0.1474(3) 0.7489(2) 0.60909(11) 0.0275(9) Uani 1 1 d . . . . .
N8 N -0.1751(3) 0.8231(2) 0.59079(10) 0.0297(9) Uani 1 1 d . . . . .
N9 N -0.0095(3) 0.7441(2) 0.54255(11) 0.0384(10) Uani 1 1 d . . . . .
N10 N -0.0780(3) 0.8034(2) 0.53229(10) 0.0328(9) Uani 1 1 d . . . . .
N11 N 0.0293(3) 0.8681(2) 0.61219(10) 0.0305(9) Uani 1 1 d . . . . .
N12 N -0.0270(3) 0.9100(2) 0.58433(10) 0.0291(9) Uani 1 1 d . . . . .
C1 C 0.2716(3) 0.6070(3) 0.65273(15) 0.0392(12) Uani 1 1 d . . . . .
C2 C 0.2967(4) 0.5343(4) 0.67153(15) 0.0451(14) Uani 1 1 d . . . . .
H2 H 0.359787 0.512758 0.675906 0.054 Uiso 1 1 calc R . . . .
C3 C 0.2145(3) 0.4984(3) 0.68283(13) 0.0333(11) Uani 1 1 d . . . . .
C4 C 0.3397(4) 0.6693(4) 0.63775(18) 0.067(2) Uani 1 1 d . . . . .
H4A H 0.343843 0.660988 0.610005 0.100 Uiso 1 1 calc GR . . . .
H4B H 0.403205 0.661672 0.650919 0.100 Uiso 1 1 calc GR . . . .
H4C H 0.316673 0.725940 0.642527 0.100 Uiso 1 1 calc GR . . . .
C5 C 0.2003(4) 0.4196(3) 0.70470(15) 0.0452(14) Uani 1 1 d . . . . .
H5A H 0.176402 0.433054 0.729822 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.261505 0.389925 0.708454 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.153697 0.384051 0.690175 0.068 Uiso 1 1 calc GR . . . .
C6 C -0.1004(3) 0.5248(3) 0.58810(13) 0.0271(10) Uani 1 1 d . . . . .
C7 C -0.1319(3) 0.4528(3) 0.60486(14) 0.0326(11) Uani 1 1 d . . . . .
H7 H -0.176488 0.413600 0.593628 0.039 Uiso 1 1 calc R . . . .
C8 C -0.0857(3) 0.4486(3) 0.64140(14) 0.0310(11) Uani 1 1 d . . . . .
C9 C -0.1314(4) 0.5590(3) 0.54912(14) 0.0448(14) Uani 1 1 d . . . . .
H9A H -0.135025 0.620087 0.550489 0.067 Uiso 1 1 calc GR . . . .
H9B H -0.194475 0.536406 0.540808 0.067 Uiso 1 1 calc GR . . . .
H9C H -0.084794 0.542910 0.530597 0.067 Uiso 1 1 calc GR . . . .
C10 C -0.0990(4) 0.3856(3) 0.67231(15) 0.0442(13) Uani 1 1 d . . . . .
H10A H -0.036574 0.362427 0.681223 0.066 Uiso 1 1 calc GR . . . .
H10B H -0.140718 0.340557 0.662065 0.066 Uiso 1 1 calc GR . . . .
H10C H -0.128365 0.412582 0.693916 0.066 Uiso 1 1 calc GR . . . .
C11 C -0.0420(3) 0.7520(3) 0.70695(12) 0.0233(9) Uani 1 1 d . . . . .
C12 C -0.0584(3) 0.7109(3) 0.74091(13) 0.0298(10) Uani 1 1 d . . . . .
H12 H -0.083989 0.734439 0.763106 0.036 Uiso 1 1 calc R . . . .
C13 C -0.0305(3) 0.6290(3) 0.73625(12) 0.0265(10) Uani 1 1 d . . . . .
C14 C -0.0665(3) 0.8406(3) 0.69739(14) 0.0371(12) Uani 1 1 d . . . . .
H14A H -0.015377 0.877234 0.708134 0.056 Uiso 1 1 calc GR . . . .
H14B H -0.126983 0.855316 0.708402 0.056 Uiso 1 1 calc GR . . . .
H14C H -0.073220 0.847352 0.669350 0.056 Uiso 1 1 calc GR . . . .
C15 C -0.0346(4) 0.5579(3) 0.76395(14) 0.0442(13) Uani 1 1 d . . . . .
H15A H -0.073019 0.512502 0.751991 0.066 Uiso 1 1 calc GR . . . .
H15B H -0.063863 0.576844 0.787254 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.030484 0.537692 0.770773 0.066 Uiso 1 1 calc GR . . . .
C16 C -0.2204(3) 0.7273(3) 0.63041(13) 0.0276(10) Uani 1 1 d . . . . .
C17 C -0.2932(3) 0.7876(3) 0.62591(14) 0.0352(11) Uani 1 1 d . . . . .
H17 H -0.352408 0.787386 0.637803 0.042 Uiso 1 1 calc R . . . .
C18 C -0.2625(4) 0.8464(3) 0.60120(14) 0.0361(12) Uani 1 1 d . . . . .
C19 C -0.2226(3) 0.6510(3) 0.65442(14) 0.0333(11) Uani 1 1 d . . . . .
H19A H -0.177788 0.609706 0.645138 0.050 Uiso 1 1 calc GR . . . .
H19B H -0.287524 0.627736 0.652728 0.050 Uiso 1 1 calc GR . . . .
H19C H -0.203888 0.665168 0.681270 0.050 Uiso 1 1 calc GR . . . .
C20 C -0.3119(4) 0.9250(4) 0.58672(16) 0.0537(16) Uani 1 1 d . . . . .
H20A H -0.274109 0.973707 0.595579 0.081 Uiso 1 1 calc GR . . . .
H20B H -0.375754 0.928126 0.596662 0.081 Uiso 1 1 calc GR . . . .
H20C H -0.317915 0.924301 0.558501 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.0110(4) 0.7036(3) 0.50985(14) 0.0412(13) Uani 1 1 d . . . . .
C22 C -0.0471(4) 0.7354(3) 0.47941(14) 0.0439(14) Uani 1 1 d . . . . .
H22 H -0.048729 0.717196 0.453378 0.053 Uiso 1 1 calc R . . . .
C23 C -0.1020(4) 0.7980(3) 0.49381(13) 0.0383(12) Uani 1 1 d . . . . .
C24 C 0.0849(5) 0.6368(3) 0.50995(16) 0.0574(17) Uani 1 1 d . . . . .
H24A H 0.146093 0.661022 0.503327 0.086 Uiso 1 1 calc GR . . . .
H24B H 0.064922 0.593963 0.490970 0.086 Uiso 1 1 calc GR . . . .
H24C H 0.092520 0.611482 0.535608 0.086 Uiso 1 1 calc GR . . . .
C25 C -0.1765(4) 0.8527(4) 0.47370(14) 0.0494(15) Uani 1 1 d . . . . .
H25A H -0.236112 0.849239 0.486956 0.074 Uiso 1 1 calc GR . . . .
H25B H -0.188329 0.834082 0.446982 0.074 Uiso 1 1 calc GR . . . .
H25C H -0.153845 0.910697 0.474019 0.074 Uiso 1 1 calc GR . . . .
C26 C 0.0910(3) 0.9236(3) 0.62816(13) 0.0283(10) Uani 1 1 d . . . . .
C27 C 0.0753(3) 1.0014(3) 0.61085(14) 0.0347(11) Uani 1 1 d . . . . .
H27 H 0.109325 1.051637 0.616777 0.042 Uiso 1 1 calc R . . . .
C28 C 0.0006(3) 0.9910(3) 0.58344(13) 0.0321(11) Uani 1 1 d . . . . .
C29 C 0.1638(3) 0.8972(3) 0.65894(13) 0.0356(12) Uani 1 1 d . . . . .
H29A H 0.141235 0.847043 0.671721 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.173576 0.942301 0.677864 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.224439 0.884994 0.647500 0.053 Uiso 1 1 calc GR . . . .
C30 C -0.0455(4) 1.0527(3) 0.55563(15) 0.0467(14) Uani 1 1 d . . . . .
H30A H -0.040039 1.032652 0.529240 0.070 Uiso 1 1 calc GR . . . .
H30B H -0.013258 1.106841 0.558860 0.070 Uiso 1 1 calc GR . . . .
H30C H -0.113308 1.058886 0.560580 0.070 Uiso 1 1 calc GR . . . .
C31 C 0.2207(5) 0.8635(4) 0.52794(18) 0.0594(18) Uani 1 1 d . . . . .
B1 B 0.0369(4) 0.5421(3) 0.68092(15) 0.0273(12) Uani 1 1 d . . . . .
H1 H 0.034283 0.495824 0.700130 0.033 Uiso 1 1 calc R . . . .
B02S B -0.1127(4) 0.8662(3) 0.56210(16) 0.0332(13) Uani 1 1 d . . . . .
H02S H -0.152239 0.909872 0.548009 0.040 Uiso 1 1 calc R . . . .
Ce2 Ce 0.53610(2) 0.75387(2) 0.36121(2) 0.02041(7) Uani 1 1 d . . . . .
S2 S 0.65915(9) 0.82230(9) 0.26853(4) 0.0393(3) Uani 1 1 d . . . . .
F4 F 0.5823(2) 0.8935(2) 0.20656(9) 0.0623(10) Uani 1 1 d . . . . .
F5 F 0.5176(2) 0.7765(2) 0.22025(9) 0.0649(10) Uani 1 1 d . . . . .
F6 F 0.4883(2) 0.8867(2) 0.25283(10) 0.0722(11) Uani 1 1 d . . . . .
O4 O 0.6179(2) 0.7855(2) 0.30258(9) 0.0352(8) Uani 1 1 d . . . . .
O5 O 0.7018(3) 0.9019(3) 0.27590(12) 0.0683(13) Uani 1 1 d . . . . .
O6 O 0.7114(3) 0.7622(3) 0.24769(11) 0.0553(11) Uani 1 1 d . . . . .
N13 N 0.7170(2) 0.7228(2) 0.38472(11) 0.0290(9) Uani 1 1 d . . . . .
N14 N 0.7244(2) 0.6565(2) 0.41020(10) 0.0287(9) Uani 1 1 d . . . . .
N15 N 0.5104(2) 0.6065(2) 0.38877(10) 0.0257(8) Uani 1 1 d . . . . .
N16 N 0.5690(3) 0.5801(2) 0.42023(11) 0.0306(9) Uani 1 1 d . . . . .
N17 N 0.5605(2) 0.7784(2) 0.43389(10) 0.0252(8) Uani 1 1 d . . . . .
N18 N 0.6077(2) 0.7174(2) 0.45608(10) 0.0254(8) Uani 1 1 d . . . . .
N19 N 0.3569(2) 0.7665(2) 0.38406(10) 0.0222(8) Uani 1 1 d . . . . .
N20 N 0.2904(2) 0.8118(2) 0.36122(10) 0.0234(8) Uani 1 1 d . . . . .
N21 N 0.4190(2) 0.7302(2) 0.30338(10) 0.0237(8) Uani 1 1 d . . . . .
N22 N 0.3404(2) 0.7801(2) 0.29469(10) 0.0242(8) Uani 1 1 d . . . . .
N23 N 0.4795(2) 0.8977(2) 0.34675(11) 0.0282(9) Uani 1 1 d . . . . .
N24 N 0.3922(2) 0.9177(2) 0.32853(10) 0.0258(8) Uani 1 1 d . . . . .
C32 C 0.8031(3) 0.7294(3) 0.37001(13) 0.0310(11) Uani 1 1 d . . . . .
C33 C 0.8634(3) 0.6658(4) 0.38462(13) 0.0425(14) Uani 1 1 d . . . . .
H H 0.927481 0.655541 0.378368 0.051 Uiso 1 1 calc R . . . .
C34 C 0.8122(3) 0.6213(3) 0.40961(13) 0.0380(13) Uani 1 1 d . . . . .
C35 C 0.8260(3) 0.7956(3) 0.34164(13) 0.0374(12) Uani 1 1 d . . . . .
HA H 0.816428 0.773246 0.315444 0.056 Uiso 1 1 calc GR . . . .
HB H 0.892908 0.813067 0.346424 0.056 Uiso 1 1 calc GR . . . .
HC H 0.783782 0.843747 0.344468 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.8421(4) 0.5461(4) 0.43241(15) 0.0573(17) Uani 1 1 d . . . . .
HD H 0.840698 0.558573 0.459941 0.086 Uiso 1 1 calc GR . . . .
HE H 0.907282 0.530168 0.426592 0.086 Uiso 1 1 calc GR . . . .
HF H 0.798096 0.499900 0.425722 0.086 Uiso 1 1 calc GR . . . .
C37 C 0.4451(3) 0.5459(3) 0.38169(13) 0.0305(11) Uani 1 1 d . . . . .
C38 C 0.4621(4) 0.4803(3) 0.40759(15) 0.0405(13) Uani 1 1 d . . . . .
HG H 0.427251 0.429418 0.408565 0.049 Uiso 1 1 calc R . . . .
C39 C 0.5387(4) 0.5039(3) 0.43118(15) 0.0394(12) Uani 1 1 d . . . . .
C40 C 0.3646(3) 0.5541(3) 0.35147(14) 0.0357(12) Uani 1 1 d . . . . .
HH H 0.351334 0.613411 0.346536 0.054 Uiso 1 1 calc GR . . . .
HI H 0.307179 0.527077 0.360391 0.054 Uiso 1 1 calc GR . . . .
HJ H 0.382486 0.527190 0.327679 0.054 Uiso 1 1 calc GR . . . .
C41 C 0.5878(4) 0.4558(3) 0.46428(17) 0.0591(17) Uani 1 1 d . . . . .
HK H 0.655817 0.448975 0.459814 0.089 Uiso 1 1 calc GR . . . .
HL H 0.557835 0.400735 0.466128 0.089 Uiso 1 1 calc GR . . . .
HM H 0.581534 0.486598 0.488336 0.089 Uiso 1 1 calc GR . . . .
C42 C 0.5293(3) 0.8354(3) 0.45865(13) 0.0294(10) Uani 1 1 d . . . . .
C43 C 0.5562(3) 0.8114(3) 0.49627(14) 0.0356(12) Uani 1 1 d . . . . .
HN H 0.543255 0.840670 0.519121 0.043 Uiso 1 1 calc R . . . .
C44 C 0.6047(3) 0.7375(3) 0.49396(13) 0.0317(11) Uani 1 1 d . . . . .
C45 C 0.4744(4) 0.9111(3) 0.44558(15) 0.0410(13) Uani 1 1 d . . . . .
HO H 0.519177 0.955942 0.440026 0.061 Uiso 1 1 calc GR . . . .
HP H 0.433713 0.929231 0.465883 0.061 Uiso 1 1 calc GR . . . .
HQ H 0.434299 0.897829 0.422228 0.061 Uiso 1 1 calc GR . . . .
C46 C 0.6528(4) 0.6872(4) 0.52616(14) 0.0480(14) Uani 1 1 d . . . . .
HR H 0.628675 0.629737 0.524896 0.072 Uiso 1 1 calc GR . . . .
HS H 0.638928 0.712106 0.550928 0.072 Uiso 1 1 calc GR . . . .
HT H 0.722214 0.687040 0.523673 0.072 Uiso 1 1 calc GR . . . .
C47 C 0.3099(3) 0.7392(3) 0.41448(12) 0.0223(9) Uani 1 1 d . . . . .
C48 C 0.2155(3) 0.7671(3) 0.41101(13) 0.0268(10) Uani 1 1 d . . . . .
HU H 0.167545 0.757136 0.428602 0.032 Uiso 1 1 calc R . . . .
C49 C 0.2048(3) 0.8117(3) 0.37722(13) 0.0260(10) Uani 1 1 d . . . . .
C50 C 0.3545(3) 0.6870(3) 0.44633(13) 0.0319(11) Uani 1 1 d . . . . .
HV H 0.321945 0.632770 0.446707 0.048 Uiso 1 1 calc GR . . . .
HW H 0.348514 0.715453 0.470986 0.048 Uiso 1 1 calc GR . . . .
HX H 0.422483 0.678306 0.442210 0.048 Uiso 1 1 calc GR . . . .
C51 C 0.1168(3) 0.8526(4) 0.35885(15) 0.0440(14) Uani 1 1 d . . . . .
HY H 0.126844 0.913095 0.357624 0.066 Uiso 1 1 calc GR . . . .
HZ H 0.061994 0.840799 0.374184 0.066 Uiso 1 1 calc GR . . . .
H0AA H 0.103952 0.830537 0.332739 0.066 Uiso 1 1 calc GR . . . .
C52 C 0.4194(3) 0.6722(3) 0.27502(12) 0.0273(10) Uani 1 1 d . . . . .
C53 C 0.3408(3) 0.6841(3) 0.24915(13) 0.0367(12) Uani 1 1 d . . . . .
H1AA H 0.323433 0.651321 0.227037 0.044 Uiso 1 1 calc R . . . .
C54 C 0.2930(3) 0.7531(3) 0.26190(13) 0.0304(11) Uani 1 1 d . . . . .
C55 C 0.4994(3) 0.6096(3) 0.27436(14) 0.0372(12) Uani 1 1 d . . . . .
H2AA H 0.549859 0.631567 0.258878 0.056 Uiso 1 1 calc GR . . . .
H3AA H 0.474720 0.557205 0.263047 0.056 Uiso 1 1 calc GR . . . .
H4AA H 0.525848 0.599350 0.300715 0.056 Uiso 1 1 calc GR . . . .
C56 C 0.2058(4) 0.7957(4) 0.24427(15) 0.0494(15) Uani 1 1 d . . . . .
H5AA H 0.153255 0.790164 0.261418 0.074 Uiso 1 1 calc GR . . . .
H6AA H 0.187109 0.769777 0.219371 0.074 Uiso 1 1 calc GR . . . .
H7AA H 0.219682 0.855008 0.240438 0.074 Uiso 1 1 calc GR . . . .
C57 C 0.5322(3) 0.9684(3) 0.34882(14) 0.0340(11) Uani 1 1 d . . . . .
C58 C 0.4791(4) 1.0333(3) 0.33180(15) 0.0397(13) Uani 1 1 d . . . . .
H8AA H 0.499074 1.089708 0.329332 0.048 Uiso 1 1 calc R . . . .
C59 C 0.3919(4) 1.0001(3) 0.31919(14) 0.0354(12) Uani 1 1 d . . . . .
C60 C 0.6318(3) 0.9671(3) 0.36676(17) 0.0482(15) Uani 1 1 d . . . . .
H9AA H 0.640467 0.917784 0.383305 0.072 Uiso 1 1 calc GR . . . .
H0BA H 0.643162 1.017738 0.382259 0.072 Uiso 1 1 calc GR . . . .
H1BA H 0.677330 0.965069 0.346534 0.072 Uiso 1 1 calc GR . . . .
C61 C 0.3081(4) 1.0411(4) 0.29870(17) 0.0590(17) Uani 1 1 d . . . . .
H2BA H 0.294384 1.013855 0.273711 0.089 Uiso 1 1 calc GR . . . .
H3BA H 0.322414 1.100260 0.294698 0.089 Uiso 1 1 calc GR . . . .
H4BA H 0.252284 1.036090 0.314151 0.089 Uiso 1 1 calc GR . . . .
C62 C 0.5556(4) 0.8454(4) 0.23570(16) 0.0477(15) Uani 1 1 d . . . . .
B2 B 0.6486(4) 0.6356(4) 0.43907(15) 0.0314(13) Uani 1 1 d . . . . .
H5BA H 0.681188 0.603377 0.460806 0.038 Uiso 1 1 calc R . . . .
B02I B 0.3129(3) 0.8505(3) 0.32233(14) 0.0251(11) Uani 1 1 d . . . . .
H6BA H 0.253488 0.878291 0.311013 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.454(3) . ?
Ce1 N1 2.679(4) . ?
Ce1 N3 2.593(4) . ?
Ce1 N5 2.561(3) . ?
Ce1 N7 2.713(4) . ?
Ce1 N9 2.544(4) . ?
Ce1 N11 2.519(4) . ?
S1 O1 1.481(3) . ?
S1 O2 1.443(4) . ?
S1 O3 1.427(4) . ?
S1 C31 1.812(6) . ?
F1 C31 1.338(7) . ?
F2 C31 1.350(8) . ?
F3 C31 1.294(6) . ?
N1 N2 1.380(5) . ?
N1 C1 1.356(5) . ?
N2 C3 1.365(5) . ?
N2 B1 1.529(6) . ?
N3 N4 1.382(5) . ?
N3 C6 1.340(5) . ?
N4 C8 1.354(6) . ?
N4 B1 1.545(6) . ?
N5 N6 1.375(5) . ?
N5 C11 1.347(5) . ?
N6 C13 1.359(5) . ?
N6 B1 1.544(6) . ?
N7 N8 1.390(5) . ?
N7 C16 1.345(6) . ?
N8 C18 1.350(6) . ?
N8 B02S 1.532(7) . ?
N9 N10 1.379(5) . ?
N9 C21 1.356(6) . ?
N10 C23 1.362(6) . ?
N10 B02S 1.544(6) . ?
N11 N12 1.381(5) . ?
N11 C26 1.334(6) . ?
N12 C28 1.354(6) . ?
N12 B02S 1.551(7) . ?
C1 C2 1.370(7) . ?
C1 C4 1.495(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.366(7) . ?
C3 C5 1.492(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.377(6) . ?
C6 C9 1.500(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(6) . ?
C8 C10 1.494(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.385(6) . ?
C11 C14 1.490(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 C15 1.495(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.403(6) . ?
C16 C19 1.481(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.363(7) . ?
C18 C20 1.505(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.389(7) . ?
C21 C24 1.486(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 C25 1.499(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.394(6) . ?
C26 C29 1.489(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 C30 1.498(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 H1 1.0000 . ?
B02S H02S 1.0000 . ?
Ce2 O4 2.456(3) . ?
Ce2 N13 2.654(3) . ?
Ce2 N15 2.579(4) . ?
Ce2 N17 2.560(3) . ?
Ce2 N19 2.686(3) . ?
Ce2 N21 2.539(3) . ?
Ce2 N23 2.475(4) . ?
S2 O4 1.473(3) . ?
S2 O5 1.423(4) . ?
S2 O6 1.433(4) . ?
S2 C62 1.823(6) . ?
F4 C62 1.345(6) . ?
F5 C62 1.322(7) . ?
F6 C62 1.324(6) . ?
N13 N14 1.381(5) . ?
N13 C32 1.343(5) . ?
N14 C34 1.352(5) . ?
N14 B2 1.544(6) . ?
N15 N16 1.389(5) . ?
N15 C37 1.344(6) . ?
N16 C39 1.353(6) . ?
N16 B2 1.537(7) . ?
N17 N18 1.385(5) . ?
N17 C42 1.346(5) . ?
N18 C44 1.360(6) . ?
N18 B2 1.560(6) . ?
N19 N20 1.387(4) . ?
N19 C47 1.354(5) . ?
N20 C49 1.353(5) . ?
N20 B02I 1.539(6) . ?
N21 N22 1.375(5) . ?
N21 C52 1.355(5) . ?
N22 C54 1.352(5) . ?
N22 B02I 1.546(6) . ?
N23 N24 1.377(5) . ?
N23 C57 1.348(6) . ?
N24 C59 1.358(6) . ?
N24 B02I 1.551(6) . ?
C32 C33 1.397(7) . ?
C32 C35 1.496(7) . ?
C33 H 0.9500 . ?
C33 C34 1.363(7) . ?
C34 C36 1.487(7) . ?
C35 HA 0.9800 . ?
C35 HB 0.9800 . ?
C35 HC 0.9800 . ?
C36 HD 0.9800 . ?
C36 HE 0.9800 . ?
C36 HF 0.9800 . ?
C37 C38 1.394(7) . ?
C37 C40 1.495(6) . ?
C38 HG 0.9500 . ?
C38 C39 1.361(7) . ?
C39 C41 1.512(7) . ?
C40 HH 0.9800 . ?
C40 HI 0.9800 . ?
C40 HJ 0.9800 . ?
C41 HK 0.9800 . ?
C41 HL 0.9800 . ?
C41 HM 0.9800 . ?
C42 C43 1.392(6) . ?
C42 C45 1.489(6) . ?
C43 HN 0.9500 . ?
C43 C44 1.369(6) . ?
C44 C46 1.502(6) . ?
C45 HO 0.9800 . ?
C45 HP 0.9800 . ?
C45 HQ 0.9800 . ?
C46 HR 0.9800 . ?
C46 HS 0.9800 . ?
C46 HT 0.9800 . ?
C47 C48 1.391(6) . ?
C47 C50 1.493(6) . ?
C48 HU 0.9500 . ?
C48 C49 1.375(6) . ?
C49 C51 1.500(6) . ?
C50 HV 0.9800 . ?
C50 HW 0.9800 . ?
C50 HX 0.9800 . ?
C51 HY 0.9800 . ?
C51 HZ 0.9800 . ?
C51 H0AA 0.9800 . ?
C52 C53 1.387(6) . ?
C52 C55 1.503(6) . ?
C53 H1AA 0.9500 . ?
C53 C54 1.378(7) . ?
C54 C56 1.494(6) . ?
C55 H2AA 0.9800 . ?
C55 H3AA 0.9800 . ?
C55 H4AA 0.9800 . ?
C56 H5AA 0.9800 . ?
C56 H6AA 0.9800 . ?
C56 H7AA 0.9800 . ?
C57 C58 1.387(7) . ?
C57 C60 1.489(7) . ?
C58 H8AA 0.9500 . ?
C58 C59 1.375(7) . ?
C59 C61 1.483(7) . ?
C60 H9AA 0.9800 . ?
C60 H0BA 0.9800 . ?
C60 H1BA 0.9800 . ?
C61 H2BA 0.9800 . ?
C61 H3BA 0.9800 . ?
C61 H4BA 0.9800 . ?
B2 H5BA 1.0000 . ?
B02I H6BA 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
O1 Ce1 N1 79.97(11) . . ?
O1 Ce1 N3 128.82(11) . . ?
O1 Ce1 N5 135.08(11) . . ?
O1 Ce1 N7 137.73(11) . . ?
O1 Ce1 N9 72.86(13) . . ?
O1 Ce1 N11 76.26(12) . . ?
N1 Ce1 N7 142.20(11) . . ?
N3 Ce1 N1 77.22(11) . . ?
N3 Ce1 N7 77.81(11) . . ?
N5 Ce1 N1 72.00(11) . . ?
N5 Ce1 N3 78.32(11) . . ?
N5 Ce1 N7 75.48(11) . . ?
N9 Ce1 N1 137.74(12) . . ?
N9 Ce1 N3 95.22(12) . . ?
N9 Ce1 N5 147.93(12) . . ?
N9 Ce1 N7 72.45(12) . . ?
N11 Ce1 N1 127.11(12) . . ?
N11 Ce1 N3 150.83(12) . . ?
N11 Ce1 N5 93.38(11) . . ?
N11 Ce1 N7 73.04(12) . . ?
N11 Ce1 N9 76.98(12) . . ?
O1 S1 C31 103.4(3) . . ?
O2 S1 O1 114.3(2) . . ?
O2 S1 C31 102.7(3) . . ?
O3 S1 O1 113.0(2) . . ?
O3 S1 O2 117.0(3) . . ?
O3 S1 C31 104.1(3) . . ?
S1 O1 Ce1 174.0(2) . . ?
N2 N1 Ce1 115.7(2) . . ?
C1 N1 Ce1 138.4(3) . . ?
C1 N1 N2 104.7(4) . . ?
N1 N2 B1 123.1(3) . . ?
C3 N2 N1 110.6(4) . . ?
C3 N2 B1 125.8(4) . . ?
N4 N3 Ce1 118.9(2) . . ?
C6 N3 Ce1 134.0(3) . . ?
C6 N3 N4 106.0(3) . . ?
N3 N4 B1 122.5(3) . . ?
C8 N4 N3 110.1(4) . . ?
C8 N4 B1 127.4(4) . . ?
N6 N5 Ce1 119.7(2) . . ?
C11 N5 Ce1 133.7(3) . . ?
C11 N5 N6 106.5(3) . . ?
N5 N6 B1 123.1(3) . . ?
C13 N6 N5 109.7(3) . . ?
C13 N6 B1 127.1(4) . . ?
N8 N7 Ce1 116.9(3) . . ?
C16 N7 Ce1 133.9(3) . . ?
C16 N7 N8 105.8(3) . . ?
N7 N8 B02S 121.9(4) . . ?
C18 N8 N7 110.1(4) . . ?
C18 N8 B02S 128.0(4) . . ?
N10 N9 Ce1 122.6(3) . . ?
C21 N9 Ce1 129.8(3) . . ?
C21 N9 N10 107.1(4) . . ?
N9 N10 B02S 121.1(4) . . ?
C23 N10 N9 109.4(4) . . ?
C23 N10 B02S 129.3(4) . . ?
N12 N11 Ce1 121.5(3) . . ?
C26 N11 Ce1 128.3(3) . . ?
C26 N11 N12 107.0(4) . . ?
N11 N12 B02S 121.1(4) . . ?
C28 N12 N11 109.3(4) . . ?
C28 N12 B02S 129.3(4) . . ?
N1 C1 C2 110.6(5) . . ?
N1 C1 C4 123.7(5) . . ?
C2 C1 C4 125.6(5) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 C1 107.5(4) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 C2 106.6(4) . . ?
N2 C3 C5 123.3(4) . . ?
C2 C3 C5 130.1(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 110.5(4) . . ?
N3 C6 C9 122.1(4) . . ?
C7 C6 C9 127.4(4) . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.6(4) . . ?
C8 C7 H7 126.7 . . ?
N4 C8 C7 106.8(4) . . ?
N4 C8 C10 124.8(4) . . ?
C7 C8 C10 128.3(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 109.8(4) . . ?
N5 C11 C14 123.7(4) . . ?
C12 C11 C14 126.4(4) . . ?
C11 C12 H12 126.7 . . ?
C13 C12 C11 106.7(4) . . ?
C13 C12 H12 126.7 . . ?
N6 C13 C12 107.3(4) . . ?
N6 C13 C15 124.1(4) . . ?
C12 C13 C15 128.6(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 109.5(4) . . ?
N7 C16 C19 124.6(4) . . ?
C17 C16 C19 126.0(4) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.8(4) . . ?
C18 C17 H17 126.6 . . ?
N8 C18 C17 107.8(4) . . ?
N8 C18 C20 123.0(5) . . ?
C17 C18 C20 129.2(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N9 C21 C22 108.6(5) . . ?
N9 C21 C24 121.8(5) . . ?
C22 C21 C24 129.6(5) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 C21 107.5(4) . . ?
C23 C22 H22 126.2 . . ?
N10 C23 C22 107.3(4) . . ?
N10 C23 C25 122.7(5) . . ?
C22 C23 C25 130.0(5) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N11 C26 C27 109.6(4) . . ?
N11 C26 C29 120.3(4) . . ?
C27 C26 C29 130.2(4) . . ?
C26 C27 H27 126.8 . . ?
C28 C27 C26 106.4(4) . . ?
C28 C27 H27 126.8 . . ?
N12 C28 C27 107.7(4) . . ?
N12 C28 C30 122.3(5) . . ?
C27 C28 C30 130.0(5) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 C31 S1 110.1(5) . . ?
F1 C31 F2 106.4(5) . . ?
F2 C31 S1 111.1(4) . . ?
F3 C31 S1 113.3(4) . . ?
F3 C31 F1 108.9(5) . . ?
F3 C31 F2 106.7(6) . . ?
N2 B1 N4 110.9(4) . . ?
N2 B1 N6 111.6(4) . . ?
N2 B1 H1 107.2 . . ?
N4 B1 H1 107.2 . . ?
N6 B1 N4 112.5(4) . . ?
N6 B1 H1 107.2 . . ?
N8 B02S N10 111.3(4) . . ?
N8 B02S N12 109.5(4) . . ?
N8 B02S H02S 108.3 . . ?
N10 B02S N12 111.2(4) . . ?
N10 B02S H02S 108.3 . . ?
N12 B02S H02S 108.3 . . ?
O4 Ce2 N13 78.94(11) . . ?
O4 Ce2 N15 125.53(11) . . ?
O4 Ce2 N17 138.53(11) . . ?
O4 Ce2 N19 136.45(10) . . ?
O4 Ce2 N21 71.59(10) . . ?
O4 Ce2 N23 78.43(12) . . ?
N13 Ce2 N19 144.27(11) . . ?
N15 Ce2 N13 82.37(12) . . ?
N15 Ce2 N19 78.67(11) . . ?
N17 Ce2 N13 70.20(11) . . ?
N17 Ce2 N15 77.64(11) . . ?
N17 Ce2 N19 76.29(10) . . ?
N21 Ce2 N13 140.27(11) . . ?
N21 Ce2 N15 93.44(11) . . ?
N21 Ce2 N17 147.50(11) . . ?
N21 Ce2 N19 71.31(10) . . ?
N23 Ce2 N13 121.49(12) . . ?
N23 Ce2 N15 151.09(11) . . ?
N23 Ce2 N17 94.49(12) . . ?
N23 Ce2 N19 72.43(11) . . ?
N23 Ce2 N21 78.26(12) . . ?
O4 S2 C62 104.4(2) . . ?
O5 S2 O4 113.2(2) . . ?
O5 S2 O6 118.1(3) . . ?
O5 S2 C62 103.8(3) . . ?
O6 S2 O4 112.2(2) . . ?
O6 S2 C62 103.3(3) . . ?
S2 O4 Ce2 168.0(2) . . ?
N14 N13 Ce2 111.8(2) . . ?
C32 N13 Ce2 136.7(3) . . ?
C32 N13 N14 105.9(4) . . ?
N13 N14 B2 123.9(3) . . ?
C34 N14 N13 109.9(4) . . ?
C34 N14 B2 125.6(4) . . ?
N16 N15 Ce2 118.8(3) . . ?
C37 N15 Ce2 134.5(3) . . ?
C37 N15 N16 106.5(4) . . ?
N15 N16 B2 122.2(4) . . ?
C39 N16 N15 108.5(4) . . ?
C39 N16 B2 129.2(4) . . ?
N18 N17 Ce2 118.1(2) . . ?
C42 N17 Ce2 135.1(3) . . ?
C42 N17 N18 106.5(3) . . ?
N17 N18 B2 123.6(3) . . ?
C44 N18 N17 109.2(3) . . ?
C44 N18 B2 127.0(4) . . ?
N20 N19 Ce2 118.2(2) . . ?
C47 N19 Ce2 135.8(3) . . ?
C47 N19 N20 105.9(3) . . ?
N19 N20 B02I 123.1(3) . . ?
C49 N20 N19 110.0(3) . . ?
C49 N20 B02I 126.8(3) . . ?
N22 N21 Ce2 123.5(3) . . ?
C52 N21 Ce2 130.2(3) . . ?
C52 N21 N22 106.2(3) . . ?
N21 N22 B02I 120.9(3) . . ?
C54 N22 N21 109.9(3) . . ?
C54 N22 B02I 129.0(4) . . ?
N24 N23 Ce2 124.9(3) . . ?
C57 N23 Ce2 127.1(3) . . ?
C57 N23 N24 107.1(4) . . ?
N23 N24 B02I 120.5(3) . . ?
C59 N24 N23 109.0(4) . . ?
C59 N24 B02I 130.5(4) . . ?
N13 C32 C33 109.8(4) . . ?
N13 C32 C35 122.9(4) . . ?
C33 C32 C35 127.2(4) . . ?
C32 C33 H 126.8 . . ?
C34 C33 C32 106.4(4) . . ?
C34 C33 H 126.8 . . ?
N14 C34 C33 107.9(4) . . ?
N14 C34 C36 123.6(5) . . ?
C33 C34 C36 128.5(4) . . ?
C32 C35 HA 109.5 . . ?
C32 C35 HB 109.5 . . ?
C32 C35 HC 109.5 . . ?
HA C35 HB 109.5 . . ?
HA C35 HC 109.5 . . ?
HB C35 HC 109.5 . . ?
C34 C36 HD 109.5 . . ?
C34 C36 HE 109.5 . . ?
C34 C36 HF 109.5 . . ?
HD C36 HE 109.5 . . ?
HD C36 HF 109.5 . . ?
HE C36 HF 109.5 . . ?
N15 C37 C38 109.9(4) . . ?
N15 C37 C40 122.5(4) . . ?
C38 C37 C40 127.6(5) . . ?
C37 C38 HG 127.0 . . ?
C39 C38 C37 105.9(4) . . ?
C39 C38 HG 127.0 . . ?
N16 C39 C38 109.2(4) . . ?
N16 C39 C41 122.6(5) . . ?
C38 C39 C41 128.2(5) . . ?
C37 C40 HH 109.5 . . ?
C37 C40 HI 109.5 . . ?
C37 C40 HJ 109.5 . . ?
HH C40 HI 109.5 . . ?
HH C40 HJ 109.5 . . ?
HI C40 HJ 109.5 . . ?
C39 C41 HK 109.5 . . ?
C39 C41 HL 109.5 . . ?
C39 C41 HM 109.5 . . ?
HK C41 HL 109.5 . . ?
HK C41 HM 109.5 . . ?
HL C41 HM 109.5 . . ?
N17 C42 C43 109.7(4) . . ?
N17 C42 C45 122.5(4) . . ?
C43 C42 C45 127.8(4) . . ?
C42 C43 HN 126.7 . . ?
C44 C43 C42 106.7(4) . . ?
C44 C43 HN 126.7 . . ?
N18 C44 C43 108.0(4) . . ?
N18 C44 C46 123.7(4) . . ?
C43 C44 C46 128.2(4) . . ?
C42 C45 HO 109.5 . . ?
C42 C45 HP 109.5 . . ?
C42 C45 HQ 109.5 . . ?
HO C45 HP 109.5 . . ?
HO C45 HQ 109.5 . . ?
HP C45 HQ 109.5 . . ?
C44 C46 HR 109.5 . . ?
C44 C46 HS 109.5 . . ?
C44 C46 HT 109.5 . . ?
HR C46 HS 109.5 . . ?
HR C46 HT 109.5 . . ?
HS C46 HT 109.5 . . ?
N19 C47 C48 109.6(4) . . ?
N19 C47 C50 124.0(4) . . ?
C48 C47 C50 126.3(4) . . ?
C47 C48 HU 126.6 . . ?
C49 C48 C47 106.8(4) . . ?
C49 C48 HU 126.6 . . ?
N20 C49 C48 107.6(4) . . ?
N20 C49 C51 123.2(4) . . ?
C48 C49 C51 129.1(4) . . ?
C47 C50 HV 109.5 . . ?
C47 C50 HW 109.5 . . ?
C47 C50 HX 109.5 . . ?
HV C50 HW 109.5 . . ?
HV C50 HX 109.5 . . ?
HW C50 HX 109.5 . . ?
C49 C51 HY 109.5 . . ?
C49 C51 HZ 109.5 . . ?
C49 C51 H0AA 109.5 . . ?
HY C51 HZ 109.5 . . ?
HY C51 H0AA 109.5 . . ?
HZ C51 H0AA 109.5 . . ?
N21 C52 C53 109.7(4) . . ?
N21 C52 C55 120.4(4) . . ?
C53 C52 C55 129.8(4) . . ?
C52 C53 H1AA 126.8 . . ?
C54 C53 C52 106.3(4) . . ?
C54 C53 H1AA 126.8 . . ?
N22 C54 C53 107.8(4) . . ?
N22 C54 C56 122.9(4) . . ?
C53 C54 C56 129.3(4) . . ?
C52 C55 H2AA 109.5 . . ?
C52 C55 H3AA 109.5 . . ?
C52 C55 H4AA 109.5 . . ?
H2AA C55 H3AA 109.5 . . ?
H2AA C55 H4AA 109.5 . . ?
H3AA C55 H4AA 109.5 . . ?
C54 C56 H5AA 109.5 . . ?
C54 C56 H6AA 109.5 . . ?
C54 C56 H7AA 109.5 . . ?
H5AA C56 H6AA 109.5 . . ?
H5AA C56 H7AA 109.5 . . ?
H6AA C56 H7AA 109.5 . . ?
N23 C57 C58 109.3(4) . . ?
N23 C57 C60 120.3(4) . . ?
C58 C57 C60 130.4(5) . . ?
C57 C58 H8AA 126.7 . . ?
C59 C58 C57 106.6(4) . . ?
C59 C58 H8AA 126.7 . . ?
N24 C59 C58 108.1(4) . . ?
N24 C59 C61 122.3(5) . . ?
C58 C59 C61 129.7(5) . . ?
C57 C60 H9AA 109.5 . . ?
C57 C60 H0BA 109.5 . . ?
C57 C60 H1BA 109.5 . . ?
H9AA C60 H0BA 109.5 . . ?
H9AA C60 H1BA 109.5 . . ?
H0BA C60 H1BA 109.5 . . ?
C59 C61 H2BA 109.5 . . ?
C59 C61 H3BA 109.5 . . ?
C59 C61 H4BA 109.5 . . ?
H2BA C61 H3BA 109.5 . . ?
H2BA C61 H4BA 109.5 . . ?
H3BA C61 H4BA 109.5 . . ?
F4 C62 S2 109.9(4) . . ?
F5 C62 S2 111.6(4) . . ?
F5 C62 F4 107.1(5) . . ?
F5 C62 F6 108.7(5) . . ?
F6 C62 S2 112.2(4) . . ?
F6 C62 F4 107.1(4) . . ?
N14 B2 N18 110.4(4) . . ?
N14 B2 H5BA 107.8 . . ?
N16 B2 N14 110.9(4) . . ?
N16 B2 N18 111.9(4) . . ?
N16 B2 H5BA 107.8 . . ?
N18 B2 H5BA 107.8 . . ?
N20 B02I N22 109.1(4) . . ?
N20 B02I N24 110.0(4) . . ?
N20 B02I H6BA 108.3 . . ?
N22 B02I N24 112.7(3) . . ?
N22 B02I H6BA 108.3 . . ?
N24 B02I H6BA 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 N1 N2 C3 168.2(3) . . . . ?
Ce1 N1 N2 B1 -19.2(5) . . . . ?
Ce1 N1 C1 C2 -164.4(4) . . . . ?
Ce1 N1 C1 C4 18.7(8) . . . . ?
Ce1 N3 N4 C8 170.9(3) . . . . ?
Ce1 N3 N4 B1 -8.5(5) . . . . ?
Ce1 N3 C6 C7 -168.9(3) . . . . ?
Ce1 N3 C6 C9 9.8(7) . . . . ?
Ce1 N5 N6 C13 -177.0(3) . . . . ?
Ce1 N5 N6 B1 0.1(5) . . . . ?
Ce1 N5 C11 C12 176.5(3) . . . . ?
Ce1 N5 C11 C14 -0.3(6) . . . . ?
Ce1 N7 N8 C18 -161.4(3) . . . . ?
Ce1 N7 N8 B02S 20.8(5) . . . . ?
Ce1 N7 C16 C17 157.2(3) . . . . ?
Ce1 N7 C16 C19 -23.3(7) . . . . ?
Ce1 N9 N10 C23 -170.1(3) . . . . ?
Ce1 N9 N10 B02S 12.8(6) . . . . ?
Ce1 N9 C21 C22 169.1(3) . . . . ?
Ce1 N9 C21 C24 -10.8(8) . . . . ?
Ce1 N11 N12 C28 -161.4(3) . . . . ?
Ce1 N11 N12 B02S 23.8(5) . . . . ?
Ce1 N11 C26 C27 159.6(3) . . . . ?
Ce1 N11 C26 C29 -18.9(6) . . . . ?
O1 S1 C31 F1 176.1(4) . . . . ?
O1 S1 C31 F2 -66.3(4) . . . . ?
O1 S1 C31 F3 53.8(6) . . . . ?
O2 S1 C31 F1 56.9(5) . . . . ?
O2 S1 C31 F2 174.5(4) . . . . ?
O2 S1 C31 F3 -65.4(6) . . . . ?
O3 S1 C31 F1 -65.6(5) . . . . ?
O3 S1 C31 F2 52.0(5) . . . . ?
O3 S1 C31 F3 172.1(5) . . . . ?
N1 N2 C3 C2 0.8(5) . . . . ?
N1 N2 C3 C5 -179.9(4) . . . . ?
N1 N2 B1 N4 77.1(5) . . . . ?
N1 N2 B1 N6 -49.2(5) . . . . ?
N1 C1 C2 C3 -1.1(6) . . . . ?
N2 N1 C1 C2 1.5(5) . . . . ?
N2 N1 C1 C4 -175.4(5) . . . . ?
N3 N4 C8 C7 -0.3(5) . . . . ?
N3 N4 C8 C10 -176.7(4) . . . . ?
N3 N4 B1 N2 -58.9(5) . . . . ?
N3 N4 B1 N6 66.8(5) . . . . ?
N3 C6 C7 C8 0.7(5) . . . . ?
N4 N3 C6 C7 -0.9(5) . . . . ?
N4 N3 C6 C9 177.8(4) . . . . ?
N5 N6 C13 C12 0.1(5) . . . . ?
N5 N6 C13 C15 179.3(4) . . . . ?
N5 N6 B1 N2 63.5(5) . . . . ?
N5 N6 B1 N4 -61.8(5) . . . . ?
N5 C11 C12 C13 -0.5(5) . . . . ?
N6 N5 C11 C12 0.6(4) . . . . ?
N6 N5 C11 C14 -176.2(4) . . . . ?
N7 N8 C18 C17 -0.7(5) . . . . ?
N7 N8 C18 C20 179.0(4) . . . . ?
N7 N8 B02S N10 48.0(6) . . . . ?
N7 N8 B02S N12 -75.4(5) . . . . ?
N7 C16 C17 C18 0.1(5) . . . . ?
N8 N7 C16 C17 -0.5(5) . . . . ?
N8 N7 C16 C19 178.9(4) . . . . ?
N9 N10 C23 C22 -0.9(6) . . . . ?
N9 N10 C23 C25 178.6(4) . . . . ?
N9 N10 B02S N8 -71.7(6) . . . . ?
N9 N10 B02S N12 50.6(6) . . . . ?
N9 C21 C22 C23 1.7(6) . . . . ?
N10 N9 C21 C22 -2.2(6) . . . . ?
N10 N9 C21 C24 177.9(5) . . . . ?
N11 N12 C28 C27 0.2(5) . . . . ?
N11 N12 C28 C30 178.7(4) . . . . ?
N11 N12 B02S N8 49.5(5) . . . . ?
N11 N12 B02S N10 -73.9(5) . . . . ?
N11 C26 C27 C28 0.1(5) . . . . ?
N12 N11 C26 C27 0.0(5) . . . . ?
N12 N11 C26 C29 -178.6(4) . . . . ?
C1 N1 N2 C3 -1.4(5) . . . . ?
C1 N1 N2 B1 171.1(4) . . . . ?
C1 C2 C3 N2 0.2(6) . . . . ?
C1 C2 C3 C5 -179.1(5) . . . . ?
C3 N2 B1 N4 -111.5(5) . . . . ?
C3 N2 B1 N6 122.3(4) . . . . ?
C4 C1 C2 C3 175.7(5) . . . . ?
C6 N3 N4 C8 0.7(4) . . . . ?
C6 N3 N4 B1 -178.6(4) . . . . ?
C6 C7 C8 N4 -0.3(5) . . . . ?
C6 C7 C8 C10 176.0(5) . . . . ?
C8 N4 B1 N2 121.8(4) . . . . ?
C8 N4 B1 N6 -112.4(5) . . . . ?
C9 C6 C7 C8 -177.8(5) . . . . ?
C11 N5 N6 C13 -0.4(4) . . . . ?
C11 N5 N6 B1 176.7(4) . . . . ?
C11 C12 C13 N6 0.3(5) . . . . ?
C11 C12 C13 C15 -178.9(5) . . . . ?
C13 N6 B1 N2 -119.9(4) . . . . ?
C13 N6 B1 N4 114.8(5) . . . . ?
C14 C11 C12 C13 176.1(4) . . . . ?
C16 N7 N8 C18 0.7(5) . . . . ?
C16 N7 N8 B02S -177.1(4) . . . . ?
C16 C17 C18 N8 0.4(5) . . . . ?
C16 C17 C18 C20 -179.4(5) . . . . ?
C18 N8 B02S N10 -129.4(5) . . . . ?
C18 N8 B02S N12 107.2(5) . . . . ?
C19 C16 C17 C18 -179.3(4) . . . . ?
C21 N9 N10 C23 1.9(6) . . . . ?
C21 N9 N10 B02S -175.2(4) . . . . ?
C21 C22 C23 N10 -0.4(6) . . . . ?
C21 C22 C23 C25 -179.9(5) . . . . ?
C23 N10 B02S N8 111.7(5) . . . . ?
C23 N10 B02S N12 -125.9(5) . . . . ?
C24 C21 C22 C23 -178.5(6) . . . . ?
C26 N11 N12 C28 -0.1(5) . . . . ?
C26 N11 N12 B02S -174.8(4) . . . . ?
C26 C27 C28 N12 -0.2(5) . . . . ?
C26 C27 C28 C30 -178.6(5) . . . . ?
C28 N12 B02S N8 -124.2(5) . . . . ?
C28 N12 B02S N10 112.5(5) . . . . ?
C29 C26 C27 C28 178.5(4) . . . . ?
B1 N2 C3 C2 -171.5(4) . . . . ?
B1 N2 C3 C5 7.8(7) . . . . ?
B1 N4 C8 C7 179.0(4) . . . . ?
B1 N4 C8 C10 2.7(7) . . . . ?
B1 N6 C13 C12 -176.9(4) . . . . ?
B1 N6 C13 C15 2.4(7) . . . . ?
B02S N8 C18 C17 176.9(4) . . . . ?
B02S N8 C18 C20 -3.3(8) . . . . ?
B02S N10 C23 C22 175.9(5) . . . . ?
B02S N10 C23 C25 -4.6(8) . . . . ?
B02S N12 C28 C27 174.4(4) . . . . ?
B02S N12 C28 C30 -7.0(7) . . . . ?
Ce2 N13 N14 C34 155.6(3) . . . . ?
Ce2 N13 N14 B2 -32.9(5) . . . . ?
Ce2 N13 C32 C33 -147.3(4) . . . . ?
Ce2 N13 C32 C35 31.6(7) . . . . ?
Ce2 N15 N16 C39 176.1(3) . . . . ?
Ce2 N15 N16 B2 -0.1(5) . . . . ?
Ce2 N15 C37 C38 -175.5(3) . . . . ?
Ce2 N15 C37 C40 1.3(7) . . . . ?
Ce2 N17 N18 C44 -173.7(3) . . . . ?
Ce2 N17 N18 B2 1.4(5) . . . . ?
Ce2 N17 C42 C43 172.3(3) . . . . ?
Ce2 N17 C42 C45 -7.6(7) . . . . ?
Ce2 N19 N20 C49 -179.7(3) . . . . ?
Ce2 N19 N20 B02I 3.8(5) . . . . ?
Ce2 N19 C47 C48 179.0(3) . . . . ?
Ce2 N19 C47 C50 -1.3(7) . . . . ?
Ce2 N21 N22 C54 178.7(3) . . . . ?
Ce2 N21 N22 B02I -5.8(5) . . . . ?
Ce2 N21 C52 C53 -179.3(3) . . . . ?
Ce2 N21 C52 C55 -1.3(6) . . . . ?
Ce2 N23 N24 C59 -169.2(3) . . . . ?
Ce2 N23 N24 B02I 11.8(5) . . . . ?
Ce2 N23 C57 C58 169.1(3) . . . . ?
Ce2 N23 C57 C60 -9.8(7) . . . . ?
O4 S2 C62 F4 168.5(4) . . . . ?
O4 S2 C62 F5 -72.9(4) . . . . ?
O4 S2 C62 F6 49.4(5) . . . . ?
O5 S2 O4 Ce2 44.0(10) . . . . ?
O5 S2 C62 F4 49.7(5) . . . . ?
O5 S2 C62 F5 168.3(4) . . . . ?
O5 S2 C62 F6 -69.4(4) . . . . ?
O6 S2 O4 Ce2 -179.5(9) . . . . ?
O6 S2 C62 F4 -74.1(5) . . . . ?
O6 S2 C62 F5 44.6(4) . . . . ?
O6 S2 C62 F6 166.9(4) . . . . ?
N13 N14 C34 C33 1.7(5) . . . . ?
N13 N14 C34 C36 -177.2(5) . . . . ?
N13 N14 B2 N16 86.2(5) . . . . ?
N13 N14 B2 N18 -38.4(6) . . . . ?
N13 C32 C33 C34 -1.7(5) . . . . ?
N14 N13 C32 C33 2.6(5) . . . . ?
N14 N13 C32 C35 -178.5(4) . . . . ?
N15 N16 C39 C38 0.1(5) . . . . ?
N15 N16 C39 C41 178.8(4) . . . . ?
N15 N16 B2 N14 -61.7(5) . . . . ?
N15 N16 B2 N18 62.1(5) . . . . ?
N15 C37 C38 C39 1.3(6) . . . . ?
N16 N15 C37 C38 -1.3(5) . . . . ?
N16 N15 C37 C40 175.6(4) . . . . ?
N17 N18 C44 C43 -0.2(5) . . . . ?
N17 N18 C44 C46 -177.0(4) . . . . ?
N17 N18 B2 N14 60.3(5) . . . . ?
N17 N18 B2 N16 -63.8(5) . . . . ?
N17 C42 C43 C44 -0.2(6) . . . . ?
N18 N17 C42 C43 0.1(5) . . . . ?
N18 N17 C42 C45 -179.7(4) . . . . ?
N19 N20 C49 C48 0.8(5) . . . . ?
N19 N20 C49 C51 -177.7(4) . . . . ?
N19 N20 B02I N22 60.6(5) . . . . ?
N19 N20 B02I N24 -63.5(5) . . . . ?
N19 C47 C48 C49 0.7(5) . . . . ?
N20 N19 C47 C48 -0.2(5) . . . . ?
N20 N19 C47 C50 179.5(4) . . . . ?
N21 N22 C54 C53 0.5(5) . . . . ?
N21 N22 C54 C56 -178.4(4) . . . . ?
N21 N22 B02I N20 -61.3(5) . . . . ?
N21 N22 B02I N24 61.3(5) . . . . ?
N21 C52 C53 C54 1.6(6) . . . . ?
N22 N21 C52 C53 -1.3(5) . . . . ?
N22 N21 C52 C55 176.7(4) . . . . ?
N23 N24 C59 C58 -0.6(5) . . . . ?
N23 N24 C59 C61 179.2(4) . . . . ?
N23 N24 B02I N20 56.5(5) . . . . ?
N23 N24 B02I N22 -65.5(5) . . . . ?
N23 C57 C58 C59 0.0(6) . . . . ?
N24 N23 C57 C58 -0.4(5) . . . . ?
N24 N23 C57 C60 -179.3(4) . . . . ?
C32 N13 N14 C34 -2.7(5) . . . . ?
C32 N13 N14 B2 168.8(4) . . . . ?
C32 C33 C34 N14 -0.1(5) . . . . ?
C32 C33 C34 C36 178.7(5) . . . . ?
C34 N14 B2 N16 -103.6(5) . . . . ?
C34 N14 B2 N18 131.8(4) . . . . ?
C35 C32 C33 C34 179.6(4) . . . . ?
C37 N15 N16 C39 0.8(5) . . . . ?
C37 N15 N16 B2 -175.4(4) . . . . ?
C37 C38 C39 N16 -0.8(6) . . . . ?
C37 C38 C39 C41 -179.5(5) . . . . ?
C39 N16 B2 N14 123.0(5) . . . . ?
C39 N16 B2 N18 -113.2(5) . . . . ?
C40 C37 C38 C39 -175.3(5) . . . . ?
C42 N17 N18 C44 0.0(5) . . . . ?
C42 N17 N18 B2 175.1(4) . . . . ?
C42 C43 C44 N18 0.3(6) . . . . ?
C42 C43 C44 C46 176.9(5) . . . . ?
C44 N18 B2 N14 -125.5(5) . . . . ?
C44 N18 B2 N16 110.4(5) . . . . ?
C45 C42 C43 C44 179.6(5) . . . . ?
C47 N19 N20 C49 -0.3(4) . . . . ?
C47 N19 N20 B02I -176.8(4) . . . . ?
C47 C48 C49 N20 -0.9(5) . . . . ?
C47 C48 C49 C51 177.5(5) . . . . ?
C49 N20 B02I N22 -115.2(4) . . . . ?
C49 N20 B02I N24 120.6(4) . . . . ?
C50 C47 C48 C49 -179.0(4) . . . . ?
C52 N21 N22 C54 0.5(5) . . . . ?
C52 N21 N22 B02I 176.0(4) . . . . ?
C52 C53 C54 N22 -1.3(6) . . . . ?
C52 C53 C54 C56 177.5(5) . . . . ?
C54 N22 B02I N20 113.3(5) . . . . ?
C54 N22 B02I N24 -124.2(5) . . . . ?
C55 C52 C53 C54 -176.2(5) . . . . ?
C57 N23 N24 C59 0.6(5) . . . . ?
C57 N23 N24 B02I -178.4(4) . . . . ?
C57 C58 C59 N24 0.3(6) . . . . ?
C57 C58 C59 C61 -179.4(5) . . . . ?
C59 N24 B02I N20 -122.3(5) . . . . ?
C59 N24 B02I N22 115.7(5) . . . . ?
C60 C57 C58 C59 178.8(5) . . . . ?
C62 S2 O4 Ce2 -68.2(10) . . . . ?
B2 N14 C34 C33 -169.7(4) . . . . ?
B2 N14 C34 C36 11.5(8) . . . . ?
B2 N16 C39 C38 175.9(4) . . . . ?
B2 N16 C39 C41 -5.3(8) . . . . ?
B2 N18 C44 C43 -175.1(4) . . . . ?
B2 N18 C44 C46 8.1(7) . . . . ?
B02I N20 C49 C48 177.1(4) . . . . ?
B02I N20 C49 C51 -1.4(7) . . . . ?
B02I N22 C54 C53 -174.5(4) . . . . ?
B02I N22 C54 C56 6.6(7) . . . . ?
B02I N24 C59 C58 178.3(4) . . . . ?
B02I N24 C59 C61 -1.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.821
