# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mn_cpb_061
_database_code_depnum_ccdc_archive 'CCDC 1852563'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Ce Fe N O3'
_chemical_formula_sum            'C28 H28 Ce Fe N O3'
_chemical_formula_weight         622.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.6116(19)
_cell_length_b                   13.4206(15)
_cell_length_c                   10.1455(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2398.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.692
_cell_measurement_theta_min      4.880
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0799 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.7508. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.143
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40564
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         4.637
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2645
_reflns_number_total             2847
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.078
_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)+(0.0181P)²+3.2608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C4(H4A,H4B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8), C3(H3), C2(H2)
;
_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 0.32021(2) 0.250000 0.58271(2) 0.01082(5) Uani 1 2 d S T P . .
Fe1 Fe 0.48832(2) 0.250000 0.47533(4) 0.01373(9) Uani 1 2 d S T P . .
O1 O 0.27846(12) 0.250000 0.34376(19) 0.0180(4) Uani 1 2 d S T P . .
N1 N 0.16316(14) 0.250000 0.5560(2) 0.0150(5) Uani 1 2 d S T P . .
O2 O 0.42993(9) 0.08854(11) 0.31438(16) 0.0259(3) Uani 1 1 d . . . . .
C6 C 0.31054(12) 0.45900(14) 0.5835(2) 0.0172(4) Uani 1 1 d . . . . .
H6 H 0.317304 0.490719 0.500620 0.021 Uiso 1 1 calc R . . . .
C9 C 0.25609(12) 0.38120(14) 0.7600(2) 0.0172(4) Uani 1 1 d . . . . .
H9 H 0.219824 0.351692 0.817283 0.021 Uiso 1 1 calc R . . . .
C5 C 0.24068(12) 0.42455(14) 0.6355(2) 0.0157(4) Uani 1 1 d . . . . .
C7 C 0.36844(12) 0.43820(14) 0.6757(2) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.420697 0.454208 0.666275 0.024 Uiso 1 1 calc R . . . .
C8 C 0.33510(12) 0.38961(15) 0.7841(2) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.361054 0.366431 0.860228 0.024 Uiso 1 1 calc R . . . .
C13 C 0.45019(11) 0.15451(15) 0.3813(2) 0.0175(4) Uani 1 1 d . . . . .
C14 C 0.26054(13) 0.33533(16) 0.2614(2) 0.0210(4) Uani 1 1 d . . . . .
H14A H 0.284958 0.396498 0.295721 0.025 Uiso 1 1 calc R . . . .
H14B H 0.204990 0.346108 0.256806 0.025 Uiso 1 1 calc R . . . .
C10 C 0.59987(12) 0.19760(16) 0.5040(2) 0.0236(5) Uani 1 1 d . . . . .
H10 H 0.628989 0.153793 0.442372 0.028 Uiso 1 1 calc R . . . .
C4 C 0.16471(12) 0.43350(15) 0.5691(2) 0.0199(4) Uani 1 1 d . . . . .
H4A H 0.170870 0.475500 0.489548 0.024 Uiso 1 1 calc R . . . .
H4B H 0.129827 0.468988 0.629483 0.024 Uiso 1 1 calc R . . . .
C1 C 0.12737(12) 0.33655(15) 0.52816(19) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.55243(13) 0.16490(17) 0.6089(2) 0.0251(5) Uani 1 1 d . . . . .
H11 H 0.542422 0.093916 0.633325 0.030 Uiso 1 1 calc R . . . .
C3 C 0.0227(2) 0.250000 0.4289(3) 0.0283(7) Uani 1 2 d S T P . .
H3 H -0.023780 0.249999 0.381350 0.034 Uiso 1 2 calc RS T P . .
C15 C 0.29257(12) 0.30756(15) 0.1260(2) 0.0174(4) Uani 1 1 d . . . . .
H15A H 0.344671 0.333923 0.114790 0.021 Uiso 1 1 calc R . . . .
H15B H 0.260025 0.333927 0.054464 0.021 Uiso 1 1 calc R . . . .
C2 C 0.05737(13) 0.33883(17) 0.4643(2) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.033595 0.400700 0.445161 0.029 Uiso 1 1 calc R . . . .
C12 C 0.52297(19) 0.250000 0.6753(3) 0.0279(7) Uani 1 2 d S T P . .
H12 H 0.489113 0.249999 0.754436 0.033 Uiso 1 2 calc RS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Fe1 3.1546(5) . ?
Ce1 O1 2.533(2) . ?
Ce1 N1 2.779(2) . ?
Ce1 C6 2.8100(19) 7_565 ?
Ce1 C6 2.8100(19) . ?
Ce1 C9 2.7588(19) 7_565 ?
Ce1 C9 2.7588(19) . ?
Ce1 C5 2.7814(19) 7_565 ?
Ce1 C5 2.7814(19) . ?
Ce1 C7 2.8269(19) 7_565 ?
Ce1 C7 2.8269(19) . ?
Ce1 C8 2.784(2) . ?
Ce1 C8 2.784(2) 7_565 ?
Fe1 C13 1.733(2) . ?
Fe1 C13 1.733(2) 7_565 ?
Fe1 C10 2.107(2) . ?
Fe1 C10 2.107(2) 7_565 ?
Fe1 C11 2.101(2) . ?
Fe1 C11 2.101(2) 7_565 ?
Fe1 C12 2.119(3) . ?
O1 C14 1.452(2) 7_565 ?
O1 C14 1.452(2) . ?
N1 C1 1.351(2) 7_565 ?
N1 C1 1.351(2) . ?
O2 C13 1.171(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.416(3) . ?
C6 C7 1.412(3) . ?
C9 H9 0.9500 . ?
C9 C5 1.417(3) . ?
C9 C8 1.417(3) . ?
C5 C4 1.503(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(3) . ?
C8 H8 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.531(3) . ?
C10 C10 1.407(4) 7_565 ?
C10 H10 1.0000 . ?
C10 C11 1.422(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C1 1.516(3) . ?
C1 C2 1.393(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.424(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.387(3) 7_565 ?
C3 C2 1.387(3) . ?
C15 C15 1.545(4) 7_565 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 H2 0.9500 . ?
C12 H12 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 Fe1 86.67(5) . . ?
O1 Ce1 N1 67.53(7) . . ?
O1 Ce1 C6 89.15(4) . . ?
O1 Ce1 C6 89.15(4) . 7_565 ?
O1 Ce1 C9 120.34(5) . 7_565 ?
O1 Ce1 C9 120.34(5) . . ?
O1 Ce1 C5 92.18(5) . 7_565 ?
O1 Ce1 C5 92.18(5) . . ?
O1 Ce1 C7 114.00(5) . . ?
O1 Ce1 C7 114.00(5) . 7_565 ?
O1 Ce1 C8 136.84(5) . 7_565 ?
O1 Ce1 C8 136.84(5) . . ?
N1 Ce1 Fe1 154.20(5) . . ?
N1 Ce1 C6 86.56(4) . . ?
N1 Ce1 C6 86.56(4) . 7_565 ?
N1 Ce1 C5 61.16(4) . 7_565 ?
N1 Ce1 C5 61.16(4) . . ?
N1 Ce1 C7 109.36(5) . 7_565 ?
N1 Ce1 C7 109.36(5) . . ?
N1 Ce1 C8 99.52(6) . 7_565 ?
N1 Ce1 C8 99.52(6) . . ?
C6 Ce1 Fe1 93.32(4) . . ?
C6 Ce1 Fe1 93.32(4) 7_565 . ?
C6 Ce1 C6 173.04(9) . 7_565 ?
C6 Ce1 C7 29.00(6) . . ?
C6 Ce1 C7 29.00(6) 7_565 7_565 ?
C6 Ce1 C7 155.38(6) . 7_565 ?
C6 Ce1 C7 155.38(6) 7_565 . ?
C9 Ce1 Fe1 127.54(4) . . ?
C9 Ce1 Fe1 127.54(4) 7_565 . ?
C9 Ce1 N1 69.89(6) . . ?
C9 Ce1 N1 69.89(6) 7_565 . ?
C9 Ce1 C6 48.41(6) 7_565 7_565 ?
C9 Ce1 C6 127.62(6) 7_565 . ?
C9 Ce1 C6 48.41(6) . . ?
C9 Ce1 C6 127.62(6) . 7_565 ?
C9 Ce1 C9 79.32(9) 7_565 . ?
C9 Ce1 C5 101.88(6) . 7_565 ?
C9 Ce1 C5 29.64(6) 7_565 7_565 ?
C9 Ce1 C5 101.88(6) 7_565 . ?
C9 Ce1 C5 29.64(6) . . ?
C9 Ce1 C7 118.40(6) 7_565 . ?
C9 Ce1 C7 118.40(6) . 7_565 ?
C9 Ce1 C7 48.32(6) 7_565 7_565 ?
C9 Ce1 C7 48.32(6) . . ?
C9 Ce1 C8 29.62(6) . . ?
C9 Ce1 C8 89.41(6) . 7_565 ?
C9 Ce1 C8 89.40(6) 7_565 . ?
C9 Ce1 C8 29.62(6) 7_565 7_565 ?
C5 Ce1 Fe1 122.62(4) 7_565 . ?
C5 Ce1 Fe1 122.62(4) . . ?
C5 Ce1 C6 29.34(6) . . ?
C5 Ce1 C6 144.06(6) 7_565 . ?
C5 Ce1 C6 144.06(6) . 7_565 ?
C5 Ce1 C6 29.34(6) 7_565 7_565 ?
C5 Ce1 C5 114.75(8) . 7_565 ?
C5 Ce1 C7 48.28(6) 7_565 7_565 ?
C5 Ce1 C7 48.28(6) . . ?
C5 Ce1 C7 147.09(6) . 7_565 ?
C5 Ce1 C7 147.09(6) 7_565 . ?
C5 Ce1 C8 118.23(6) 7_565 . ?
C5 Ce1 C8 118.23(6) . 7_565 ?
C5 Ce1 C8 48.66(6) 7_565 7_565 ?
C5 Ce1 C8 48.66(6) . . ?
C7 Ce1 Fe1 80.41(4) . . ?
C7 Ce1 Fe1 80.41(4) 7_565 . ?
C7 Ce1 C7 126.63(9) . 7_565 ?
C8 Ce1 Fe1 99.50(5) . . ?
C8 Ce1 Fe1 99.50(5) 7_565 . ?
C8 Ce1 C6 132.47(6) 7_565 . ?
C8 Ce1 C6 48.08(6) . . ?
C8 Ce1 C6 132.47(6) . 7_565 ?
C8 Ce1 C6 48.08(6) 7_565 7_565 ?
C8 Ce1 C7 29.02(6) . . ?
C8 Ce1 C7 109.15(6) 7_565 . ?
C8 Ce1 C7 109.15(6) . 7_565 ?
C8 Ce1 C7 29.02(6) 7_565 7_565 ?
C8 Ce1 C8 84.58(9) . 7_565 ?
C13 Fe1 Ce1 80.01(7) 7_565 . ?
C13 Fe1 Ce1 80.01(7) . . ?
C13 Fe1 C13 95.37(13) 7_565 . ?
C13 Fe1 C10 100.99(9) 7_565 7_565 ?
C13 Fe1 C10 100.99(9) . . ?
C13 Fe1 C10 133.17(9) 7_565 . ?
C13 Fe1 C10 133.17(9) . 7_565 ?
C13 Fe1 C11 99.28(9) . . ?
C13 Fe1 C11 164.82(9) 7_565 . ?
C13 Fe1 C11 164.82(9) . 7_565 ?
C13 Fe1 C11 99.28(9) 7_565 7_565 ?
C13 Fe1 C12 129.70(7) . . ?
C13 Fe1 C12 129.70(7) 7_565 . ?
C10 Fe1 Ce1 145.83(7) 7_565 . ?
C10 Fe1 Ce1 145.83(7) . . ?
C10 Fe1 C10 39.00(12) . 7_565 ?
C10 Fe1 C12 66.36(11) . . ?
C10 Fe1 C12 66.36(11) 7_565 . ?
C11 Fe1 Ce1 106.35(7) . . ?
C11 Fe1 Ce1 106.35(7) 7_565 . ?
C11 Fe1 C10 39.51(9) 7_565 7_565 ?
C11 Fe1 C10 65.87(9) . 7_565 ?
C11 Fe1 C10 65.87(9) 7_565 . ?
C11 Fe1 C10 39.50(9) . . ?
C11 Fe1 C11 65.84(13) 7_565 . ?
C11 Fe1 C12 39.43(8) 7_565 . ?
C11 Fe1 C12 39.43(8) . . ?
C12 Fe1 Ce1 86.54(10) . . ?
C14 O1 Ce1 127.85(10) 7_565 . ?
C14 O1 Ce1 127.85(10) . . ?
C14 O1 C14 104.1(2) 7_565 . ?
C1 N1 Ce1 118.98(13) 7_565 . ?
C1 N1 Ce1 118.99(13) . . ?
C1 N1 C1 118.5(3) 7_565 . ?
Ce1 C6 H6 115.9 . . ?
C5 C6 Ce1 74.21(11) . . ?
C5 C6 H6 125.8 . . ?
C7 C6 Ce1 76.16(11) . . ?
C7 C6 H6 125.8 . . ?
C7 C6 C5 108.43(18) . . ?
Ce1 C9 H9 114.1 . . ?
C5 C9 Ce1 76.06(11) . . ?
C5 C9 H9 126.0 . . ?
C8 C9 Ce1 76.19(11) . . ?
C8 C9 H9 126.0 . . ?
C8 C9 C5 108.00(18) . . ?
C6 C5 Ce1 76.45(11) . . ?
C6 C5 C9 107.43(18) . . ?
C6 C5 C4 125.48(19) . . ?
C9 C5 Ce1 74.30(11) . . ?
C9 C5 C4 127.09(19) . . ?
C4 C5 Ce1 115.43(12) . . ?
Ce1 C7 H7 117.3 . . ?
C6 C7 Ce1 74.83(11) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 Ce1 73.81(11) . . ?
C8 C7 C6 107.95(19) . . ?
C8 C7 H7 126.0 . . ?
Ce1 C8 H8 114.9 . . ?
C9 C8 Ce1 74.19(11) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 Ce1 77.16(11) . . ?
C7 C8 C9 108.18(19) . . ?
C7 C8 H8 125.9 . . ?
O2 C13 Fe1 174.87(19) . . ?
O1 C14 H14A 110.9 . . ?
O1 C14 H14B 110.9 . . ?
O1 C14 C15 104.14(16) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
Fe1 C10 H10 126.0 . . ?
C10 C10 Fe1 70.50(6) 7_565 . ?
C10 C10 H10 126.0 7_565 . ?
C10 C10 C11 107.97(13) 7_565 . ?
C11 C10 Fe1 70.04(12) . . ?
C11 C10 H10 126.0 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C5 C4 C1 116.12(17) . . ?
H4A C4 H4B 107.4 . . ?
C1 C4 H4A 108.3 . . ?
C1 C4 H4B 108.3 . . ?
N1 C1 C4 118.58(18) . . ?
N1 C1 C2 121.93(19) . . ?
C2 C1 C4 119.50(18) . . ?
Fe1 C11 H11 125.6 . . ?
C10 C11 Fe1 70.46(12) . . ?
C10 C11 H11 125.6 . . ?
C10 C11 C12 108.7(2) . . ?
C12 C11 Fe1 70.93(15) . . ?
C12 C11 H11 125.6 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 H3 120.7 7_565 . ?
C2 C3 C2 118.5(3) 7_565 . ?
C14 C15 C15 104.08(11) . 7_565 ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C15 C15 H15A 110.9 7_565 . ?
C15 C15 H15B 110.9 7_565 . ?
H15A C15 H15B 109.0 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
Fe1 C12 H12 126.7 . . ?
C11 C12 Fe1 69.63(15) . . ?
C11 C12 Fe1 69.63(15) 7_565 . ?
C11 C12 C11 106.7(3) . 7_565 ?
C11 C12 H12 126.7 7_565 . ?
C11 C12 H12 126.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C14 C15 141.81(15) . . . . ?
Ce1 N1 C1 C4 -26.0(3) . . . . ?
Ce1 N1 C1 C2 154.45(17) . . . . ?
Ce1 C6 C5 C9 68.45(13) . . . . ?
Ce1 C6 C5 C4 -111.75(19) . . . . ?
Ce1 C6 C7 C8 -66.96(14) . . . . ?
Ce1 C9 C5 C6 -69.92(13) . . . . ?
Ce1 C9 C5 C4 110.28(19) . . . . ?
Ce1 C9 C8 C7 70.37(14) . . . . ?
Ce1 C5 C4 C1 23.0(2) . . . . ?
Ce1 C7 C8 C9 -68.35(14) . . . . ?
Fe1 C10 C11 C12 -60.92(18) . . . . ?
Fe1 C11 C12 C11 -60.1(2) . . . 7_565 ?
O1 C14 C15 C15 25.64(16) . . . 7_565 ?
N1 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C1 114.2(2) . . . . ?
C6 C7 C8 Ce1 67.64(14) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C9 C5 C4 C1 -66.0(3) . . . . ?
C5 C6 C7 Ce1 67.82(13) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C5 C9 C8 Ce1 -70.08(13) . . . . ?
C5 C9 C8 C7 0.3(2) . . . . ?
C5 C4 C1 N1 1.4(3) . . . . ?
C5 C4 C1 C2 -179.06(19) . . . . ?
C7 C6 C5 Ce1 -69.13(14) . . . . ?
C7 C6 C5 C9 -0.7(2) . . . . ?
C7 C6 C5 C4 179.12(18) . . . . ?
C8 C9 C5 Ce1 70.17(14) . . . . ?
C8 C9 C5 C6 0.2(2) . . . . ?
C8 C9 C5 C4 -179.55(18) . . . . ?
C14 O1 C14 C15 -43.0(3) 7_565 . . . ?
C10 C10 C11 Fe1 60.59(6) 7_565 . . . ?
C10 C10 C11 C12 -0.3(2) 7_565 . . . ?
C10 C11 C12 Fe1 60.62(16) . . . . ?
C10 C11 C12 C11 0.5(3) . . . 7_565 ?
C4 C1 C2 C3 -179.0(2) . . . . ?
C1 N1 C1 C4 175.26(15) 7_565 . . . ?
C1 N1 C1 C2 -4.2(4) 7_565 . . . ?
C2 C3 C2 C1 3.2(5) 7_565 . . . ?

_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_mncpb060a
_database_code_depnum_ccdc_archive 'CCDC 1852566'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-01-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H23 Ce F3 N O4 S'
_chemical_formula_sum            'C22 H23 Ce F3 N O4 S'
_chemical_formula_weight         594.59
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.8353(4)
_cell_length_b                   9.9906(3)
_cell_length_c                   15.3663(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2277.49(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      31.508
_cell_measurement_theta_min      2.432
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.4350
_exptl_absorpt_correction_T_min  0.3475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0736 before and 0.0449 after correction. The Ratio of minimum to maximum transmission is 0.7989. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.990
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                6186
_reflns_number_total             8251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_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         0.702
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.425(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         8251
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.013
_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)+(0.0172P)²+1.3297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0520
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.575(17)
 0.425(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 O4-C18 \\sim O4-C18A
 with sigma of 0.02
 C19-C18A \\sim C19-C18
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C19 \\sim C18 \\sim C18A \\sim O4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C18) = Uanis(C18A)
5. Rigid body (RIGU) restrains
 C19, C18, C18A, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H19C)=Sof(H19D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H19A)=Sof(H19B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B), C18(H18A,H18B), C19(H19A,H19B), C19(H19C,H19D),
 C20(H20A,H20B), C21(H21A,H21B), C18A(H18C,H18D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_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 0.72053(2) 0.49771(2) 0.51164(5) 0.02391(4) Uani 1 1 d . . . . .
S1 S 0.72480(5) 0.82647(7) 0.51426(11) 0.02968(15) Uani 1 1 d . . . . .
F1 F 0.8338(2) 0.8446(3) 0.3800(2) 0.0709(10) Uani 1 1 d . . . . .
F2 F 0.8476(2) 1.0001(3) 0.4730(3) 0.0884(13) Uani 1 1 d . . . . .
F3 F 0.7347(3) 0.9978(3) 0.3884(3) 0.0811(12) Uani 1 1 d . . . . .
O1 O 0.79087(19) 0.7422(3) 0.5577(2) 0.0427(7) Uani 1 1 d . . . . .
O2 O 0.66601(18) 0.7437(3) 0.46213(19) 0.0378(6) Uani 1 1 d . . . . .
O3 O 0.6826(2) 0.9281(3) 0.5651(2) 0.0458(7) Uani 1 1 d . . . . .
O4 O 0.61669(19) 0.5762(3) 0.63413(19) 0.0425(7) Uani 1 1 d D U . . .
N1 N 0.8361(2) 0.5451(3) 0.3867(2) 0.0267(6) Uani 1 1 d . . . . .
C00P C 0.7892(3) 0.9213(4) 0.4341(3) 0.0433(10) Uani 1 1 d . . . . .
C1 C 0.8092(3) 0.5593(3) 0.3030(3) 0.0294(7) Uani 1 1 d . . . . .
C2 C 0.8686(3) 0.5973(4) 0.2382(3) 0.0374(9) Uani 1 1 d . . . . .
H2 H 0.847970 0.608430 0.180117 0.045 Uiso 1 1 calc R . . . .
C3 C 0.9576(3) 0.6188(5) 0.2585(3) 0.0454(10) Uani 1 1 d . . . . .
H3 H 0.998896 0.646807 0.214905 0.055 Uiso 1 1 calc R . . . .
C4 C 0.9860(3) 0.5995(4) 0.3425(3) 0.0410(9) Uani 1 1 d . . . . .
H4 H 1.047656 0.611989 0.357222 0.049 Uiso 1 1 calc R . . . .
C5 C 0.9247(2) 0.5617(4) 0.4057(3) 0.0308(8) Uani 1 1 d . . . . .
C6 C 0.7105(3) 0.5366(5) 0.2823(3) 0.0389(9) Uani 1 1 d . . . . .
H6A H 0.680335 0.624799 0.278311 0.047 Uiso 1 1 calc R . . . .
H6B H 0.706114 0.493610 0.224431 0.047 Uiso 1 1 calc R . . . .
C7 C 0.6598(2) 0.4514(4) 0.3474(3) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.6848(3) 0.3239(4) 0.3773(3) 0.0378(9) Uani 1 1 d . . . . .
H8 H 0.735100 0.273394 0.357663 0.045 Uiso 1 1 calc R . . . .
C9 C 0.6226(3) 0.2836(4) 0.4412(3) 0.0441(10) Uani 1 1 d . . . . .
H9 H 0.623718 0.201514 0.472380 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5588(3) 0.3860(4) 0.4508(3) 0.0438(10) Uani 1 1 d . . . . .
H10 H 0.509323 0.385836 0.490055 0.053 Uiso 1 1 calc R . . . .
C11 C 0.5807(3) 0.4889(4) 0.3921(3) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.547903 0.569594 0.383905 0.044 Uiso 1 1 calc R . . . .
C12 C 0.9536(2) 0.5440(4) 0.4997(3) 0.0408(10) Uani 1 1 d . . . . .
H12A H 1.016416 0.510557 0.500569 0.049 Uiso 1 1 calc R . . . .
H12B H 0.953188 0.632684 0.528404 0.049 Uiso 1 1 calc R . . . .
C13 C 0.8956(2) 0.4496(4) 0.5519(3) 0.0347(8) Uani 1 1 d . . . . .
C14 C 0.8561(3) 0.4756(5) 0.6332(3) 0.0367(10) Uani 1 1 d . . . . .
H14 H 0.865464 0.553397 0.667642 0.044 Uiso 1 1 calc R . . . .
C15 C 0.8002(3) 0.3668(4) 0.6551(3) 0.0416(10) Uani 1 1 d . . . . .
H15 H 0.765199 0.358437 0.706578 0.050 Uiso 1 1 calc R . . . .
C16 C 0.8055(3) 0.2735(4) 0.5878(3) 0.0423(10) Uani 1 1 d . . . . .
H16 H 0.774777 0.190116 0.585613 0.051 Uiso 1 1 calc R . . . .
C17 C 0.8639(2) 0.3235(4) 0.5239(3) 0.0389(10) Uani 1 1 d . . . . .
H17 H 0.879392 0.280054 0.470968 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6584(8) 0.6475(15) 0.7112(7) 0.049(2) Uani 0.481(14) 1 d D U P A 1
H18A H 0.690398 0.583325 0.749319 0.059 Uiso 0.481(14) 1 calc R . P A 1
H18B H 0.701600 0.716691 0.691476 0.059 Uiso 0.481(14) 1 calc R . P A 1
C19 C 0.5828(4) 0.7084(6) 0.7568(4) 0.0643(14) Uani 1 1 d D U . . .
H19A H 0.599815 0.798163 0.778603 0.077 Uiso 0.481(14) 1 calc R . P A 1
H19B H 0.565045 0.652313 0.807130 0.077 Uiso 0.481(14) 1 calc R . P A 1
H19C H 0.560498 0.693970 0.816842 0.077 Uiso 0.519(14) 1 calc R . P A 2
H19D H 0.620809 0.789812 0.755701 0.077 Uiso 0.519(14) 1 calc R . P A 2
C20 C 0.5075(4) 0.7193(6) 0.6948(3) 0.0612(14) Uani 1 1 d . . . . .
H20A H 0.507862 0.807920 0.666053 0.073 Uiso 1 1 calc R . . . .
H20B H 0.449122 0.707476 0.725073 0.073 Uiso 1 1 calc R . . . .
C21 C 0.5218(3) 0.6086(5) 0.6285(4) 0.0545(12) Uani 1 1 d . . . . .
H21A H 0.484382 0.529566 0.642736 0.065 Uiso 1 1 calc R . . . .
H21B H 0.506148 0.639894 0.569294 0.065 Uiso 1 1 calc R . . . .
C18A C 0.6336(9) 0.5900(14) 0.7251(6) 0.049(2) Uani 0.519(14) 1 d D U P A 2
H18C H 0.698920 0.602378 0.735585 0.059 Uiso 0.519(14) 1 calc R . P A 2
H18D H 0.613683 0.508549 0.756374 0.059 Uiso 0.519(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 S1 3.2853(7) . ?
Ce1 O1 2.749(3) . ?
Ce1 O2 2.697(3) . ?
Ce1 O4 2.556(3) . ?
Ce1 N1 2.618(3) . ?
Ce1 C7 2.719(4) . ?
Ce1 C8 2.750(4) . ?
Ce1 C9 2.803(4) . ?
Ce1 C10 2.807(4) . ?
Ce1 C11 2.773(4) . ?
Ce1 C13 2.712(4) . ?
Ce1 C14 2.754(4) . ?
Ce1 C15 2.823(4) . ?
Ce1 C16 2.825(4) . ?
Ce1 C17 2.755(3) . ?
S1 O1 1.454(3) . ?
S1 O2 1.444(3) . ?
S1 O3 1.426(3) . ?
S1 C00P 1.825(4) . ?
F1 C00P 1.310(5) . ?
F2 C00P 1.314(5) . ?
F3 C00P 1.315(6) . ?
O4 C18 1.514(12) . ?
O4 C21 1.447(5) . ?
O4 C18A 1.427(10) . ?
N1 C1 1.353(5) . ?
N1 C5 1.357(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.516(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C12 1.516(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(6) . ?
C7 C8 1.404(5) . ?
C7 C11 1.410(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.508(6) . ?
C13 C14 1.405(6) . ?
C13 C17 1.413(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.456(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.473(8) . ?
C19 C18A 1.485(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 S1 25.98(6) . . ?
O1 Ce1 C8 145.87(11) . . ?
O1 Ce1 C9 166.96(11) . . ?
O1 Ce1 C10 139.78(11) . . ?
O1 Ce1 C11 118.87(10) . . ?
O1 Ce1 C14 67.64(11) . . ?
O1 Ce1 C15 92.96(11) . . ?
O1 Ce1 C16 115.40(12) . . ?
O1 Ce1 C17 104.54(10) . . ?
O2 Ce1 S1 25.60(6) . . ?
O2 Ce1 O1 51.43(7) . . ?
O2 Ce1 C7 78.10(10) . . ?
O2 Ce1 C8 107.82(11) . . ?
O2 Ce1 C9 115.54(11) . . ?
O2 Ce1 C10 90.69(11) . . ?
O2 Ce1 C11 67.52(10) . . ?
O2 Ce1 C13 120.85(11) . . ?
O2 Ce1 C14 118.91(11) . . ?
O2 Ce1 C15 140.18(11) . . ?
O2 Ce1 C16 166.80(12) . . ?
O2 Ce1 C17 145.77(10) . . ?
O4 Ce1 S1 72.29(8) . . ?
O4 Ce1 O1 76.51(10) . . ?
O4 Ce1 O2 75.37(9) . . ?
O4 Ce1 N1 151.62(10) . . ?
O4 Ce1 C7 122.41(11) . . ?
O4 Ce1 C8 129.09(11) . . ?
O4 Ce1 C9 101.90(12) . . ?
O4 Ce1 C10 81.49(12) . . ?
O4 Ce1 C11 92.68(11) . . ?
O4 Ce1 C13 117.62(11) . . ?
O4 Ce1 C14 87.99(13) . . ?
O4 Ce1 C15 79.59(11) . . ?
O4 Ce1 C16 101.97(11) . . ?
O4 Ce1 C17 127.51(13) . . ?
N1 Ce1 S1 79.38(8) . . ?
N1 Ce1 O1 77.26(10) . . ?
N1 Ce1 O2 79.92(10) . . ?
N1 Ce1 C7 64.35(11) . . ?
N1 Ce1 C8 71.93(12) . . ?
N1 Ce1 C9 101.19(12) . . ?
N1 Ce1 C10 112.80(12) . . ?
N1 Ce1 C11 90.57(12) . . ?
N1 Ce1 C13 64.65(11) . . ?
N1 Ce1 C14 91.94(11) . . ?
N1 Ce1 C15 112.47(11) . . ?
N1 Ce1 C16 98.90(11) . . ?
N1 Ce1 C17 70.04(12) . . ?
C7 Ce1 S1 100.83(9) . . ?
C7 Ce1 O1 121.04(11) . . ?
C7 Ce1 C8 29.75(12) . . ?
C7 Ce1 C9 48.71(13) . . ?
C7 Ce1 C10 48.69(13) . . ?
C7 Ce1 C11 29.73(12) . . ?
C7 Ce1 C14 149.10(13) . . ?
C7 Ce1 C15 141.71(12) . . ?
C7 Ce1 C16 113.42(13) . . ?
C7 Ce1 C17 102.23(14) . . ?
C8 Ce1 S1 130.12(10) . . ?
C8 Ce1 C9 29.31(12) . . ?
C8 Ce1 C10 48.22(13) . . ?
C8 Ce1 C11 48.55(12) . . ?
C8 Ce1 C14 126.85(13) . . ?
C8 Ce1 C15 112.00(13) . . ?
C8 Ce1 C16 84.03(13) . . ?
C8 Ce1 C17 78.52(14) . . ?
C9 Ce1 S1 141.05(10) . . ?
C9 Ce1 C10 28.94(13) . . ?
C9 Ce1 C15 99.51(13) . . ?
C9 Ce1 C16 77.64(13) . . ?
C10 Ce1 S1 114.72(10) . . ?
C10 Ce1 C15 115.73(13) . . ?
C10 Ce1 C16 101.79(14) . . ?
C11 Ce1 S1 93.12(8) . . ?
C11 Ce1 C9 48.09(12) . . ?
C11 Ce1 C10 29.17(12) . . ?
C11 Ce1 C15 144.71(12) . . ?
C11 Ce1 C16 125.68(13) . . ?
C13 Ce1 S1 98.96(9) . . ?
C13 Ce1 O1 74.65(11) . . ?
C13 Ce1 C7 119.91(12) . . ?
C13 Ce1 C8 104.12(13) . . ?
C13 Ce1 C9 116.68(13) . . ?
C13 Ce1 C10 145.49(13) . . ?
C13 Ce1 C11 149.52(13) . . ?
C13 Ce1 C14 29.78(13) . . ?
C13 Ce1 C15 48.62(12) . . ?
C13 Ce1 C16 48.52(13) . . ?
C13 Ce1 C17 29.93(12) . . ?
C14 Ce1 S1 93.31(10) . . ?
C14 Ce1 C9 125.40(14) . . ?
C14 Ce1 C10 144.93(14) . . ?
C14 Ce1 C11 173.44(12) . . ?
C14 Ce1 C15 29.20(12) . . ?
C14 Ce1 C16 47.89(14) . . ?
C14 Ce1 C17 48.65(15) . . ?
C15 Ce1 S1 116.45(10) . . ?
C15 Ce1 C16 28.61(12) . . ?
C16 Ce1 S1 141.20(11) . . ?
C17 Ce1 S1 128.03(8) . . ?
C17 Ce1 C9 86.79(13) . . ?
C17 Ce1 C10 115.56(13) . . ?
C17 Ce1 C11 127.07(14) . . ?
C17 Ce1 C15 47.97(14) . . ?
C17 Ce1 C16 29.05(12) . . ?
O1 S1 Ce1 55.94(12) . . ?
O1 S1 C00P 104.9(2) . . ?
O2 S1 Ce1 53.79(11) . . ?
O2 S1 O1 109.28(16) . . ?
O2 S1 C00P 103.8(2) . . ?
O3 S1 Ce1 135.25(14) . . ?
O3 S1 O1 117.2(2) . . ?
O3 S1 O2 116.51(17) . . ?
O3 S1 C00P 103.30(19) . . ?
C00P S1 Ce1 121.41(14) . . ?
S1 O1 Ce1 98.08(14) . . ?
S1 O2 Ce1 100.61(14) . . ?
C18 O4 Ce1 118.3(5) . . ?
C21 O4 Ce1 127.7(3) . . ?
C21 O4 C18 109.8(5) . . ?
C18A O4 Ce1 130.2(5) . . ?
C18A O4 C21 102.0(5) . . ?
C1 N1 Ce1 121.5(2) . . ?
C1 N1 C5 118.5(3) . . ?
C5 N1 Ce1 119.9(3) . . ?
F1 C00P S1 112.9(3) . . ?
F1 C00P F2 107.9(4) . . ?
F1 C00P F3 108.2(4) . . ?
F2 C00P S1 110.4(4) . . ?
F2 C00P F3 107.5(4) . . ?
F3 C00P S1 109.9(3) . . ?
N1 C1 C2 121.7(4) . . ?
N1 C1 C6 117.9(3) . . ?
C2 C1 C6 120.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C12 117.7(3) . . ?
C4 C5 C12 121.0(3) . . ?
C1 C6 H6A 108.5 . . ?
C1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C1 115.2(3) . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 Ce1 110.7(2) . . ?
C8 C7 Ce1 76.3(2) . . ?
C8 C7 C6 126.5(4) . . ?
C8 C7 C11 107.5(4) . . ?
C11 C7 Ce1 77.2(2) . . ?
C11 C7 C6 125.9(4) . . ?
Ce1 C8 H8 115.0 . . ?
C7 C8 Ce1 73.9(2) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(4) . . ?
C9 C8 Ce1 77.5(2) . . ?
C9 C8 H8 125.8 . . ?
Ce1 C9 H9 117.1 . . ?
C8 C9 Ce1 73.2(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 Ce1 75.7(2) . . ?
C10 C9 C8 107.9(4) . . ?
C10 C9 H9 126.0 . . ?
Ce1 C10 H10 116.7 . . ?
C9 C10 Ce1 75.4(2) . . ?
C9 C10 H10 126.0 . . ?
C9 C10 C11 108.1(4) . . ?
C11 C10 Ce1 74.1(2) . . ?
C11 C10 H10 126.0 . . ?
Ce1 C11 H11 116.3 . . ?
C7 C11 Ce1 73.0(2) . . ?
C7 C11 H11 126.0 . . ?
C10 C11 Ce1 76.8(2) . . ?
C10 C11 C7 108.1(4) . . ?
C10 C11 H11 126.0 . . ?
C5 C12 H12A 108.6 . . ?
C5 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C5 114.7(3) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 Ce1 108.3(2) . . ?
C14 C13 Ce1 76.7(2) . . ?
C14 C13 C12 126.6(4) . . ?
C14 C13 C17 107.3(4) . . ?
C17 C13 Ce1 76.7(2) . . ?
C17 C13 C12 125.9(4) . . ?
Ce1 C14 H14 114.8 . . ?
C13 C14 Ce1 73.5(2) . . ?
C13 C14 H14 125.8 . . ?
C13 C14 C15 108.4(4) . . ?
C15 C14 Ce1 78.1(2) . . ?
C15 C14 H14 125.8 . . ?
Ce1 C15 H15 117.5 . . ?
C14 C15 Ce1 72.7(2) . . ?
C14 C15 H15 126.1 . . ?
C16 C15 Ce1 75.8(2) . . ?
C16 C15 C14 107.8(4) . . ?
C16 C15 H15 126.1 . . ?
Ce1 C16 H16 117.8 . . ?
C15 C16 Ce1 75.6(2) . . ?
C15 C16 H16 125.8 . . ?
C15 C16 C17 108.4(4) . . ?
C17 C16 Ce1 72.7(2) . . ?
C17 C16 H16 125.8 . . ?
Ce1 C17 H17 114.6 . . ?
C13 C17 Ce1 73.4(2) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 Ce1 78.2(2) . . ?
C16 C17 C13 108.1(4) . . ?
C16 C17 H17 125.9 . . ?
O4 C18 H18A 110.7 . . ?
O4 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 O4 105.0(8) . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C18 C19 H19A 110.2 . . ?
C18 C19 H19B 110.2 . . ?
C18 C19 C20 107.6(6) . . ?
H19A C19 H19B 108.5 . . ?
H19C C19 H19D 109.1 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C20 C19 H19C 111.1 . . ?
C20 C19 H19D 111.1 . . ?
C20 C19 C18A 103.4(6) . . ?
C18A C19 H19C 111.1 . . ?
C18A C19 H19D 111.1 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C19 C20 C21 105.9(4) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
O4 C21 C20 105.0(4) . . ?
O4 C21 H21A 110.7 . . ?
O4 C21 H21B 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
O4 C18A C19 108.0(7) . . ?
O4 C18A H18C 110.1 . . ?
O4 C18A H18D 110.1 . . ?
C19 C18A H18C 110.1 . . ?
C19 C18A H18D 110.1 . . ?
H18C C18A H18D 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 S1 C00P F1 -2.2(4) . . . . ?
Ce1 S1 C00P F2 -123.0(3) . . . . ?
Ce1 S1 C00P F3 118.7(3) . . . . ?
Ce1 O4 C18 C19 165.9(6) . . . . ?
Ce1 O4 C21 C20 -147.3(3) . . . . ?
Ce1 O4 C18A C19 144.7(5) . . . . ?
Ce1 N1 C1 C2 173.5(3) . . . . ?
Ce1 N1 C1 C6 -4.5(4) . . . . ?
Ce1 N1 C5 C4 -173.7(3) . . . . ?
Ce1 N1 C5 C12 3.4(4) . . . . ?
Ce1 C7 C8 C9 70.5(3) . . . . ?
Ce1 C7 C11 C10 -69.4(3) . . . . ?
Ce1 C8 C9 C10 68.4(3) . . . . ?
Ce1 C9 C10 C11 67.4(3) . . . . ?
Ce1 C10 C11 C7 66.9(3) . . . . ?
Ce1 C13 C14 C15 71.0(3) . . . . ?
Ce1 C13 C17 C16 -71.3(3) . . . . ?
Ce1 C14 C15 C16 68.2(3) . . . . ?
Ce1 C15 C16 C17 65.9(3) . . . . ?
Ce1 C16 C17 C13 68.0(3) . . . . ?
O1 S1 O2 Ce1 7.5(2) . . . . ?
O1 S1 C00P F1 56.8(4) . . . . ?
O1 S1 C00P F2 -64.1(3) . . . . ?
O1 S1 C00P F3 177.6(3) . . . . ?
O2 S1 O1 Ce1 -7.3(2) . . . . ?
O2 S1 C00P F1 -57.9(4) . . . . ?
O2 S1 C00P F2 -178.7(3) . . . . ?
O2 S1 C00P F3 62.9(4) . . . . ?
O3 S1 O1 Ce1 128.06(16) . . . . ?
O3 S1 O2 Ce1 -128.20(18) . . . . ?
O3 S1 C00P F1 -180.0(3) . . . . ?
O3 S1 C00P F2 59.2(4) . . . . ?
O3 S1 C00P F3 -59.1(4) . . . . ?
O4 C18 C19 C20 -20.9(11) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
N1 C1 C6 C7 -22.3(5) . . . . ?
N1 C5 C12 C13 28.1(5) . . . . ?
C00P S1 O1 Ce1 -118.09(17) . . . . ?
C00P S1 O2 Ce1 119.01(16) . . . . ?
C1 N1 C5 C4 3.5(6) . . . . ?
C1 N1 C5 C12 -179.4(3) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
C1 C6 C7 Ce1 35.4(4) . . . . ?
C1 C6 C7 C8 -52.6(6) . . . . ?
C1 C6 C7 C11 124.3(4) . . . . ?
C2 C1 C6 C7 159.6(4) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 N1 -1.0(6) . . . . ?
C3 C4 C5 C12 -178.0(4) . . . . ?
C4 C5 C12 C13 -154.8(4) . . . . ?
C5 N1 C1 C2 -3.6(5) . . . . ?
C5 N1 C1 C6 178.3(3) . . . . ?
C5 C12 C13 Ce1 -42.1(4) . . . . ?
C5 C12 C13 C14 -129.0(4) . . . . ?
C5 C12 C13 C17 44.5(5) . . . . ?
C6 C1 C2 C3 179.2(4) . . . . ?
C6 C7 C8 Ce1 105.8(4) . . . . ?
C6 C7 C8 C9 176.3(4) . . . . ?
C6 C7 C11 Ce1 -106.4(4) . . . . ?
C6 C7 C11 C10 -175.8(4) . . . . ?
C7 C8 C9 Ce1 -68.1(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C7 C11 Ce1 71.0(3) . . . . ?
C8 C7 C11 C10 1.5(4) . . . . ?
C8 C9 C10 Ce1 -66.7(3) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 Ce1 -68.3(3) . . . . ?
C9 C10 C11 C7 -1.4(5) . . . . ?
C11 C7 C8 Ce1 -71.6(3) . . . . ?
C11 C7 C8 C9 -1.1(4) . . . . ?
C12 C13 C14 Ce1 103.2(4) . . . . ?
C12 C13 C14 C15 174.2(4) . . . . ?
C12 C13 C17 Ce1 -103.2(3) . . . . ?
C12 C13 C17 C16 -174.4(3) . . . . ?
C13 C14 C15 Ce1 -67.9(3) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C13 C17 Ce1 71.3(3) . . . . ?
C14 C13 C17 C16 0.1(4) . . . . ?
C14 C15 C16 Ce1 -66.2(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 Ce1 -67.8(3) . . . . ?
C15 C16 C17 C13 0.1(4) . . . . ?
C17 C13 C14 Ce1 -71.3(3) . . . . ?
C17 C13 C14 C15 -0.2(4) . . . . ?
C18 O4 C21 C20 8.8(8) . . . . ?
C18 C19 C20 C21 26.7(9) . . . . ?
C19 C20 C21 O4 -21.5(6) . . . . ?
C20 C19 C18A O4 25.9(11) . . . . ?
C21 O4 C18 C19 7.2(11) . . . . ?
C21 O4 C18A C19 -39.6(10) . . . . ?
C18A O4 C21 C20 36.7(7) . . . . ?
C18A C19 C20 C21 -2.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.575(17)
2 0.425(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_mn_cpb_059
_database_code_depnum_ccdc_archive 'CCDC 1852564'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Ce2 F6 N2 O6 S2'
_chemical_formula_sum            'C36 H30 Ce2 F6 N2 O6 S2'
_chemical_formula_weight         1044.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.9043(3)
_cell_length_b                   9.2078(2)
_cell_length_c                   20.3459(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.9690(10)
_cell_angle_gamma                90
_cell_volume                     1808.15(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      30.676
_cell_measurement_theta_min      3.058
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.589
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0490 after correction.
The Ratio of minimum to maximum transmission is 0.6444.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4010
_reflns_number_total             4148
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+1.4424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C17(H17), C11(H11), C15(H15), C10(H10), C12(H12), C2(H2),
 C16(H16), C4(H4), C3(H3)
;
_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 0.51855(2) 0.34209(2) 0.64147(2) 0.01700(4) Uani 1 1 d . . . . .
S1 S 0.68307(5) 0.56518(5) 0.53537(2) 0.02492(10) Uani 1 1 d . . . . .
O1 O 0.62175(15) 0.56255(16) 0.59362(7) 0.0310(3) Uani 1 1 d . . . . .
O3 O 0.60904(16) 0.65852(16) 0.48199(7) 0.0331(3) Uani 1 1 d . . . . .
F3 F 0.82826(16) 0.79497(17) 0.58193(10) 0.0605(5) Uani 1 1 d . . . . .
F1 F 0.92218(15) 0.5943(2) 0.61871(8) 0.0604(4) Uani 1 1 d . . . . .
F2 F 0.91737(17) 0.6601(2) 0.51780(9) 0.0639(5) Uani 1 1 d . . . . .
N1 N 0.35697(17) 0.11342(17) 0.62001(8) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.7228(2) 0.42698(17) 0.51428(8) 0.0469(4) Uani 1 1 d . . . . .
C8 C 0.6490(2) 0.0797(2) 0.64804(10) 0.0261(4) Uani 1 1 d . . . . .
C13 C 0.2741(2) 0.3664(2) 0.68116(10) 0.0276(4) Uani 1 1 d . . . . .
C14 C 0.3756(2) 0.3458(2) 0.74106(10) 0.0319(4) Uani 1 1 d . . . . .
H14 H 0.386079 0.261833 0.768869 0.038 Uiso 1 1 calc R . . . .
C1 C 0.4049(2) -0.0107(2) 0.59771(10) 0.0285(4) Uani 1 1 d . . . . .
C9 C 0.7429(2) 0.1750(2) 0.62768(11) 0.0293(4) Uani 1 1 d . . . . .
H9 H 0.765141 0.176476 0.584625 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2942(2) 0.5063(2) 0.65642(11) 0.0284(4) Uani 1 1 d . . . . .
H17 H 0.239625 0.549652 0.616905 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7408(2) 0.2292(2) 0.73608(10) 0.0333(5) Uani 1 1 d . . . . .
H11 H 0.760592 0.273541 0.779342 0.040 Uiso 1 1 calc R . . . .
C15 C 0.4590(2) 0.4713(3) 0.75263(11) 0.0350(5) Uani 1 1 d . . . . .
H15 H 0.535802 0.486268 0.789405 0.042 Uiso 1 1 calc R . . . .
C5 C 0.2199(2) 0.1258(2) 0.61734(10) 0.0294(4) Uani 1 1 d . . . . .
C10 C 0.7984(2) 0.2678(2) 0.68211(12) 0.0326(4) Uani 1 1 d . . . . .
H10 H 0.863578 0.343431 0.682003 0.039 Uiso 1 1 calc R . . . .
C12 C 0.6482(2) 0.1132(2) 0.71568(10) 0.0296(4) Uani 1 1 d . . . . .
H12 H 0.594683 0.065884 0.742643 0.035 Uiso 1 1 calc R . . . .
C2 C 0.3168(3) -0.1219(2) 0.56938(12) 0.0415(6) Uani 1 1 d . . . . .
H2 H 0.352687 -0.207997 0.554060 0.050 Uiso 1 1 calc R . . . .
C7 C 0.1671(2) 0.2581(3) 0.64768(12) 0.0348(5) Uani 1 1 d . . . . .
H7A H 0.100072 0.308748 0.611507 0.042 Uiso 1 1 calc R . . . .
H7B H 0.115713 0.224792 0.681387 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4087(2) 0.5704(2) 0.70034(11) 0.0333(5) Uani 1 1 d . . . . .
H16 H 0.445594 0.664047 0.695511 0.040 Uiso 1 1 calc R . . . .
C18 C 0.8469(2) 0.6602(2) 0.56565(11) 0.0326(5) Uani 1 1 d . . . . .
C6 C 0.5594(2) -0.0288(2) 0.60383(12) 0.0365(5) Uani 1 1 d . . . . .
H6A H 0.586512 -0.127251 0.621584 0.044 Uiso 1 1 calc R . . . .
H6B H 0.578310 -0.022899 0.558138 0.044 Uiso 1 1 calc R . . . .
C4 C 0.1278(3) 0.0171(3) 0.58861(12) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.031471 0.027896 0.586216 0.052 Uiso 1 1 calc R . . . .
C3 C 0.1768(3) -0.1060(3) 0.56372(13) 0.0505(7) Uani 1 1 d . . . . .
H3 H 0.114458 -0.179427 0.542780 0.061 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 2.5612(14) . ?
Ce1 O3 2.5460(14) 3_666 ?
Ce1 N1 2.6213(15) . ?
Ce1 C8 2.7293(18) . ?
Ce1 C13 2.7275(19) . ?
Ce1 C14 2.720(2) . ?
Ce1 C9 2.7686(19) . ?
Ce1 C17 2.7606(19) . ?
Ce1 C11 2.7802(19) . ?
Ce1 C15 2.734(2) . ?
Ce1 C12 2.7387(19) . ?
Ce1 C16 2.761(2) . ?
S1 O1 1.4482(15) . ?
S1 O3 1.4485(15) . ?
S1 O2 1.4263(17) . ?
S1 C18 1.825(2) . ?
F3 C18 1.308(3) . ?
F1 C18 1.315(3) . ?
F2 C18 1.319(3) . ?
N1 C1 1.354(3) . ?
N1 C5 1.351(3) . ?
C8 C9 1.407(3) . ?
C8 C12 1.412(3) . ?
C8 C6 1.495(3) . ?
C13 C14 1.408(3) . ?
C13 C17 1.413(3) . ?
C13 C7 1.503(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.517(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.409(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.407(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(3) . ?
C11 C12 1.408(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(3) . ?
C5 C7 1.511(3) . ?
C5 C4 1.392(3) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.373(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C16 H16 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.373(4) . ?
C3 H3 0.9500 . ?

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 148.66(5) . . ?
O1 Ce1 C8 119.70(6) . . ?
O1 Ce1 C13 120.26(6) . . ?
O1 Ce1 C14 126.30(6) . . ?
O1 Ce1 C9 90.23(6) . . ?
O1 Ce1 C17 90.43(5) . . ?
O1 Ce1 C11 103.77(6) . . ?
O1 Ce1 C15 98.53(6) . . ?
O1 Ce1 C12 129.92(6) . . ?
O1 Ce1 C16 77.94(6) . . ?
O3 Ce1 O1 77.22(4) 3_666 . ?
O3 Ce1 N1 71.61(5) 3_666 . ?
O3 Ce1 C8 99.85(5) 3_666 . ?
O3 Ce1 C13 90.88(6) 3_666 . ?
O3 Ce1 C14 120.60(6) 3_666 . ?
O3 Ce1 C9 97.51(6) 3_666 . ?
O3 Ce1 C17 82.90(6) 3_666 . ?
O3 Ce1 C11 145.37(6) 3_666 . ?
O3 Ce1 C15 131.73(6) 3_666 . ?
O3 Ce1 C12 127.57(6) 3_666 . ?
O3 Ce1 C16 105.85(6) 3_666 . ?
N1 Ce1 C8 64.00(6) . . ?
N1 Ce1 C13 64.28(6) . . ?
N1 Ce1 C14 74.56(6) . . ?
N1 Ce1 C9 90.61(6) . . ?
N1 Ce1 C17 88.96(6) . . ?
N1 Ce1 C11 100.01(6) . . ?
N1 Ce1 C15 104.49(6) . . ?
N1 Ce1 C12 70.54(6) . . ?
N1 Ce1 C16 113.50(6) . . ?
C8 Ce1 C9 29.65(6) . . ?
C8 Ce1 C17 149.71(6) . . ?
C8 Ce1 C11 48.89(6) . . ?
C8 Ce1 C15 122.16(7) . . ?
C8 Ce1 C12 29.93(6) . . ?
C8 Ce1 C16 151.79(6) . . ?
C13 Ce1 C8 120.00(6) . . ?
C13 Ce1 C9 149.49(6) . . ?
C13 Ce1 C17 29.84(6) . . ?
C13 Ce1 C11 116.30(7) . . ?
C13 Ce1 C15 49.37(7) . . ?
C13 Ce1 C12 103.74(6) . . ?
C13 Ce1 C16 49.22(6) . . ?
C14 Ce1 C8 107.13(6) . . ?
C14 Ce1 C13 29.95(6) . . ?
C14 Ce1 C9 130.26(6) . . ?
C14 Ce1 C17 49.05(6) . . ?
C14 Ce1 C11 87.28(7) . . ?
C14 Ce1 C15 29.93(7) . . ?
C14 Ce1 C12 81.78(7) . . ?
C14 Ce1 C16 49.13(7) . . ?
C9 Ce1 C11 48.21(6) . . ?
C17 Ce1 C9 179.28(6) . . ?
C17 Ce1 C11 131.33(6) . . ?
C17 Ce1 C16 29.52(6) . . ?
C15 Ce1 C9 130.75(7) . . ?
C15 Ce1 C17 48.86(7) . . ?
C15 Ce1 C11 82.78(7) . . ?
C15 Ce1 C12 92.31(7) . . ?
C15 Ce1 C16 29.63(7) . . ?
C12 Ce1 C9 48.73(6) . . ?
C12 Ce1 C17 130.56(6) . . ?
C12 Ce1 C11 29.55(6) . . ?
C12 Ce1 C16 121.91(7) . . ?
C16 Ce1 C9 150.52(7) . . ?
C16 Ce1 C11 108.19(7) . . ?
O1 S1 O3 112.88(9) . . ?
O1 S1 C18 103.65(9) . . ?
O3 S1 C18 103.34(9) . . ?
O2 S1 O1 115.21(10) . . ?
O2 S1 O3 115.55(10) . . ?
O2 S1 C18 104.18(11) . . ?
S1 O1 Ce1 126.93(9) . . ?
S1 O3 Ce1 142.56(9) . 3_666 ?
C1 N1 Ce1 119.13(13) . . ?
C5 N1 Ce1 120.61(13) . . ?
C5 N1 C1 118.84(17) . . ?
C9 C8 Ce1 76.72(11) . . ?
C9 C8 C12 107.40(18) . . ?
C9 C8 C6 125.57(19) . . ?
C12 C8 Ce1 75.40(11) . . ?
C12 C8 C6 126.9(2) . . ?
C6 C8 Ce1 110.59(12) . . ?
C14 C13 Ce1 74.73(11) . . ?
C14 C13 C17 107.52(19) . . ?
C14 C13 C7 126.67(19) . . ?
C17 C13 Ce1 76.38(11) . . ?
C17 C13 C7 125.77(19) . . ?
C7 C13 Ce1 113.22(13) . . ?
Ce1 C14 H14 115.3 . . ?
C13 C14 Ce1 75.32(11) . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.18(19) . . ?
C15 C14 Ce1 75.60(12) . . ?
C15 C14 H14 125.9 . . ?
N1 C1 C2 121.9(2) . . ?
N1 C1 C6 119.26(17) . . ?
C2 C1 C6 118.9(2) . . ?
Ce1 C9 H9 116.3 . . ?
C8 C9 Ce1 73.63(11) . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.29(19) . . ?
C10 C9 Ce1 76.31(11) . . ?
C10 C9 H9 125.9 . . ?
Ce1 C17 H17 117.1 . . ?
C13 C17 Ce1 73.79(11) . . ?
C13 C17 H17 125.9 . . ?
C16 C17 Ce1 75.24(11) . . ?
C16 C17 C13 108.29(19) . . ?
C16 C17 H17 125.9 . . ?
Ce1 C11 H11 116.6 . . ?
C10 C11 Ce1 76.07(11) . . ?
C10 C11 H11 125.8 . . ?
C10 C11 C12 108.43(18) . . ?
C12 C11 Ce1 73.59(11) . . ?
C12 C11 H11 125.8 . . ?
Ce1 C15 H15 115.5 . . ?
C14 C15 Ce1 74.47(11) . . ?
C14 C15 H15 125.9 . . ?
C16 C15 Ce1 76.22(12) . . ?
C16 C15 C14 108.15(19) . . ?
C16 C15 H15 125.9 . . ?
N1 C5 C7 119.24(17) . . ?
N1 C5 C4 120.9(2) . . ?
C4 C5 C7 119.8(2) . . ?
Ce1 C10 H10 116.7 . . ?
C9 C10 Ce1 74.34(11) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 Ce1 75.00(11) . . ?
C11 C10 C9 107.96(19) . . ?
C11 C10 H10 126.0 . . ?
Ce1 C12 H12 114.7 . . ?
C8 C12 Ce1 74.67(11) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 Ce1 76.86(11) . . ?
C11 C12 C8 107.92(19) . . ?
C11 C12 H12 126.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.4 . . ?
C13 C7 C5 116.50(17) . . ?
C13 C7 H7A 108.2 . . ?
C13 C7 H7B 108.2 . . ?
C5 C7 H7A 108.2 . . ?
C5 C7 H7B 108.2 . . ?
H7A C7 H7B 107.3 . . ?
Ce1 C16 H16 116.6 . . ?
C17 C16 Ce1 75.23(11) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 Ce1 74.15(12) . . ?
C15 C16 C17 107.84(19) . . ?
C15 C16 H16 126.1 . . ?
F3 C18 S1 112.04(16) . . ?
F3 C18 F1 108.4(2) . . ?
F3 C18 F2 108.39(19) . . ?
F1 C18 S1 110.71(15) . . ?
F1 C18 F2 108.01(19) . . ?
F2 C18 S1 109.16(15) . . ?
C8 C6 C1 115.29(17) . . ?
C8 C6 H6A 108.5 . . ?
C8 C6 H6B 108.5 . . ?
C1 C6 H6A 108.5 . . ?
C1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?

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 C1 C2 -163.33(16) . . . . ?
Ce1 N1 C1 C6 16.7(2) . . . . ?
Ce1 N1 C5 C7 -19.0(2) . . . . ?
Ce1 N1 C5 C4 162.52(16) . . . . ?
Ce1 C8 C9 C10 69.09(14) . . . . ?
Ce1 C8 C12 C11 -70.34(14) . . . . ?
Ce1 C8 C6 C1 -33.0(2) . . . . ?
Ce1 C13 C14 C15 69.11(14) . . . . ?
Ce1 C13 C17 C16 -67.94(14) . . . . ?
Ce1 C13 C7 C5 19.6(2) . . . . ?
Ce1 C14 C15 C16 69.43(15) . . . . ?
Ce1 C9 C10 C11 68.07(14) . . . . ?
Ce1 C17 C16 C15 -67.57(14) . . . . ?
Ce1 C11 C10 C9 -67.63(14) . . . . ?
Ce1 C11 C12 C8 68.85(13) . . . . ?
Ce1 C15 C16 C17 68.30(14) . . . . ?
O1 S1 O3 Ce1 -121.46(14) . . . 3_666 ?
O1 S1 C18 F3 -64.43(18) . . . . ?
O1 S1 C18 F1 56.74(18) . . . . ?
O1 S1 C18 F2 175.51(16) . . . . ?
O3 S1 O1 Ce1 117.81(10) . . . . ?
O3 S1 C18 F3 53.53(19) . . . . ?
O3 S1 C18 F1 174.70(16) . . . . ?
O3 S1 C18 F2 -66.53(18) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
N1 C1 C6 C8 12.9(3) . . . . ?
N1 C5 C7 C13 -1.8(3) . . . . ?
N1 C5 C4 C3 1.3(3) . . . . ?
O2 S1 O1 Ce1 -17.93(14) . . . . ?
O2 S1 O3 Ce1 14.12(19) . . . 3_666 ?
O2 S1 C18 F3 174.67(17) . . . . ?
O2 S1 C18 F1 -64.16(18) . . . . ?
O2 S1 C18 F2 54.61(19) . . . . ?
C8 C9 C10 Ce1 -67.29(13) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C13 C14 C15 Ce1 -68.92(14) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C13 C17 C16 Ce1 66.97(13) . . . . ?
C13 C17 C16 C15 -0.6(2) . . . . ?
C14 C13 C17 Ce1 68.85(14) . . . . ?
C14 C13 C17 C16 0.9(2) . . . . ?
C14 C13 C7 C5 -68.2(3) . . . . ?
C14 C15 C16 Ce1 -68.25(14) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C1 N1 C5 C7 174.67(18) . . . . ?
C1 N1 C5 C4 -3.8(3) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
C9 C8 C12 Ce1 70.71(13) . . . . ?
C9 C8 C12 C11 0.4(2) . . . . ?
C9 C8 C6 C1 -121.1(2) . . . . ?
C17 C13 C14 Ce1 -69.99(13) . . . . ?
C17 C13 C14 C15 -0.9(2) . . . . ?
C17 C13 C7 C5 109.3(2) . . . . ?
C5 N1 C1 C2 3.2(3) . . . . ?
C5 N1 C1 C6 -176.85(18) . . . . ?
C5 C4 C3 C2 1.9(4) . . . . ?
C10 C11 C12 Ce1 -68.74(15) . . . . ?
C10 C11 C12 C8 0.1(2) . . . . ?
C12 C8 C9 Ce1 -69.80(13) . . . . ?
C12 C8 C9 C10 -0.7(2) . . . . ?
C12 C8 C6 C1 53.8(3) . . . . ?
C12 C11 C10 Ce1 67.08(14) . . . . ?
C12 C11 C10 C9 -0.5(2) . . . . ?
C2 C1 C6 C8 -167.1(2) . . . . ?
C7 C13 C14 Ce1 107.8(2) . . . . ?
C7 C13 C14 C15 176.94(19) . . . . ?
C7 C13 C17 Ce1 -108.99(19) . . . . ?
C7 C13 C17 C16 -176.93(19) . . . . ?
C7 C5 C4 C3 -177.2(2) . . . . ?
C18 S1 O1 Ce1 -131.07(10) . . . . ?
C18 S1 O3 Ce1 127.23(15) . . . 3_666 ?
C6 C8 C9 Ce1 105.99(19) . . . . ?
C6 C8 C9 C10 175.08(18) . . . . ?
C6 C8 C12 Ce1 -105.01(19) . . . . ?
C6 C8 C12 C11 -175.35(19) . . . . ?
C6 C1 C2 C3 180.0(2) . . . . ?
C4 C5 C7 C13 176.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
