# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_8_mo_JR169_0m
_database_code_depnum_ccdc_archive 'CCDC 2530846'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H42 Ce N9'
_chemical_formula_weight         596.78

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

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.6019(4)
_cell_length_b                   17.6019(4)
_cell_length_c                   7.6464(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2051.67(13)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2040
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      33.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             921
_exptl_transmission_factor_min   0.5995
_exptl_transmission_factor_max   0.7466
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    1.693
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14307
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         33.582
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3436
_reflns_number_gt                3436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    
'XT, VERSION 2014/5, SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1686 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3436
_refine_ls_number_parameters     106
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0422
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.11359(19) -0.0563(2) -0.3600(4) 0.0311(5) Uani 1 1 d . . . . .
H1A H -0.076594 -0.046908 -0.255717 0.037 Uiso 1 1 calc R U . . .
H1B H -0.175645 -0.094241 -0.325305 0.037 Uiso 1 1 calc R U . . .
C2 C -0.03136(19) -0.13141(18) -0.4231(4) 0.0312(5) Uani 1 1 d . . . . .
H2A H -0.020653 -0.165225 -0.513568 0.037 Uiso 1 1 calc R U . . .
H2B H -0.061554 -0.171436 -0.323913 0.037 Uiso 1 1 calc R U . . .
C3 C -0.17021(17) -0.17960(17) -0.5659(4) 0.0284(5) Uani 1 1 d . . . . .
H3A H -0.209154 -0.161519 -0.620025 0.043 Uiso 1 1 calc R U . . .
H3B H -0.200940 -0.220134 -0.469401 0.043 Uiso 1 1 calc R U . . .
H3C H -0.153033 -0.208923 -0.653307 0.043 Uiso 1 1 calc R U . . .
C4 C -0.12231(16) -0.22505(14) -0.9923(3) 0.0211(4) Uani 1 1 d . . . . .
C5 C -0.07883(19) -0.27223(15) -0.9720(3) 0.0269(4) Uani 1 1 d . . . . .
H5 H -0.099248 -0.331509 -1.003895 0.032 Uiso 1 1 calc R U . . .
C6 C 0.00180(17) -0.21322(16) -0.8941(3) 0.0236(4) Uani 1 1 d . . . . .
C7 C -0.21259(18) -0.25370(17) -1.0583(4) 0.0297(5) Uani 1 1 d . . . . .
H7A H -0.219069 -0.202151 -1.077018 0.045 Uiso 1 1 calc R U . . .
H7B H -0.255872 -0.292477 -0.972104 0.045 Uiso 1 1 calc R U . . .
H7C H -0.222037 -0.285269 -1.168964 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0761(2) -0.2266(2) -0.8408(4) 0.0345(5) Uani 1 1 d . . . . .
H8A H 0.126316 -0.192820 -0.918389 0.052 Uiso 1 1 calc R U . . .
H8B H 0.057706 -0.289030 -0.849196 0.052 Uiso 1 1 calc R U . . .
H8C H 0.093019 -0.206711 -0.720003 0.052 Uiso 1 1 calc R U . . .
Ce1 Ce 0.000000 0.000000 -0.78084(2) 0.01486(4) Uani 1 3 d S T P . .
N1 N -0.09088(14) -0.10134(13) -0.4980(3) 0.0227(3) Uani 1 1 d . . . . .
N2 N -0.07103(13) -0.14294(12) -0.9323(3) 0.0198(3) Uani 1 1 d . . . . .
N3 N 0.00573(13) -0.13599(12) -0.8696(2) 0.0196(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.489(3) . ?
C1 C2 1.518(4) 3 ?
C2 N1 1.503(4) . ?
C3 N1 1.481(3) . ?
C4 N2 1.345(3) . ?
C4 C5 1.391(4) . ?
C4 C7 1.494(4) . ?
C5 C6 1.405(4) . ?
C6 N3 1.340(3) . ?
C6 C8 1.497(4) . ?
Ce1 N2 2.4675(18) . ?
Ce1 N2 2.4675(19) 2 ?
Ce1 N2 2.4675(18) 3 ?
Ce1 N3 2.5379(19) 2 ?
Ce1 N3 2.5379(19) 3 ?
Ce1 N3 2.5379(19) . ?
Ce1 N1 2.751(2) . ?
Ce1 N1 2.7507(19) 2 ?
Ce1 N1 2.7507(19) 3 ?
N2 N3 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 111.6(2) . 3 ?
N1 C2 C1 114.0(2) . 2 ?
N2 C4 C5 109.2(2) . . ?
N2 C4 C7 120.5(2) . . ?
C5 C4 C7 130.2(2) . . ?
C4 C5 C6 105.1(2) . . ?
N3 C6 C5 109.3(2) . . ?
N3 C6 C8 121.0(2) . . ?
C5 C6 C8 129.7(2) . . ?
N2 Ce1 N2 99.77(6) . 2 ?
N2 Ce1 N2 99.77(6) . 3 ?
N2 Ce1 N2 99.77(6) 2 3 ?
N2 Ce1 N3 128.67(6) . 2 ?
N2 Ce1 N3 31.98(6) 2 2 ?
N2 Ce1 N3 81.21(6) 3 2 ?
N2 Ce1 N3 81.21(6) . 3 ?
N2 Ce1 N3 128.67(6) 2 3 ?
N2 Ce1 N3 31.98(6) 3 3 ?
N3 Ce1 N3 113.13(4) 2 3 ?
N2 Ce1 N3 31.97(6) . . ?
N2 Ce1 N3 81.21(6) 2 . ?
N2 Ce1 N3 128.67(6) 3 . ?
N3 Ce1 N3 113.13(4) 2 . ?
N3 Ce1 N3 113.13(4) 3 . ?
N2 Ce1 N1 82.76(6) . . ?
N2 Ce1 N1 144.58(7) 2 . ?
N2 Ce1 N1 114.73(7) 3 . ?
N3 Ce1 N1 143.56(6) 2 . ?
N3 Ce1 N1 86.74(6) 3 . ?
N3 Ce1 N1 83.28(6) . . ?
N2 Ce1 N1 114.73(6) . 2 ?
N2 Ce1 N1 82.76(6) 2 2 ?
N2 Ce1 N1 144.58(7) 3 2 ?
N3 Ce1 N1 83.28(6) 2 2 ?
N3 Ce1 N1 143.56(6) 3 2 ?
N3 Ce1 N1 86.74(6) . 2 ?
N1 Ce1 N1 64.69(7) . 2 ?
N2 Ce1 N1 144.58(7) . 3 ?
N2 Ce1 N1 114.73(7) 2 3 ?
N2 Ce1 N1 82.76(6) 3 3 ?
N3 Ce1 N1 86.74(6) 2 3 ?
N3 Ce1 N1 83.28(6) 3 3 ?
N3 Ce1 N1 143.56(6) . 3 ?
N1 Ce1 N1 64.69(7) . 3 ?
N1 Ce1 N1 64.69(7) 2 3 ?
C3 N1 C1 111.4(2) . . ?
C3 N1 C2 107.8(2) . . ?
C1 N1 C2 109.7(2) . . ?
C3 N1 Ce1 107.42(14) . . ?
C1 N1 Ce1 115.82(15) . . ?
C2 N1 Ce1 104.24(14) . . ?
C4 N2 N3 108.36(18) . . ?
C4 N2 Ce1 168.89(16) . . ?
N3 N2 Ce1 76.83(11) . . ?
C6 N3 N2 108.05(19) . . ?
C6 N3 Ce1 171.29(16) . . ?
N2 N3 Ce1 71.20(11) . . ?

_refine_diff_density_max         1.304
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.069


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_mo_JR88_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2530849'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H57 Ce N10 O3'
_chemical_formula_weight         1058.23

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.8280(6)
_cell_length_b                   19.2224(10)
_cell_length_c                   22.7962(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.3820(10)
_cell_angle_gamma                90
_cell_volume                     5127.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    369
_cell_measurement_theta_min      3.941
_cell_measurement_theta_max      24.12

_exptl_crystal_description       quader
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   0.6923
_exptl_transmission_factor_max   0.7460
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.942
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101090
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12721
_reflns_number_gt                10395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Disorder, restrains'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+2.7540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12721
_refine_ls_number_parameters     677
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0669
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35927(16) 0.47153(10) 0.72138(8) 0.0272(4) Uani 1 1 d . . . . .
C2 C 0.31202(16) 0.47489(10) 0.80678(8) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.36729(18) 0.45373(10) 0.65943(9) 0.0307(4) Uani 1 1 d . . . . .
C4 C 0.4625(2) 0.47392(12) 0.63404(10) 0.0398(5) Uani 1 1 d . . . . .
H4 H 0.5232 0.4983 0.6572 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4689(2) 0.45863(13) 0.57514(11) 0.0484(6) Uani 1 1 d . . . . .
H5 H 0.5339 0.4727 0.5581 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3816(2) 0.42329(13) 0.54123(10) 0.0492(6) Uani 1 1 d . . . . .
H6 H 0.3864 0.4130 0.5009 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2868(2) 0.40283(13) 0.56598(10) 0.0452(6) Uani 1 1 d . . . . .
H7 H 0.2266 0.3784 0.5426 0.054 Uiso 1 1 calc R U . . .
C8 C 0.27937(19) 0.41785(11) 0.62490(9) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.2141 0.4036 0.6417 0.043 Uiso 1 1 calc R U . . .
C9 C 0.25665(16) 0.45929(11) 0.85913(9) 0.0300(4) Uani 1 1 d . . . . .
C10 C 0.1782(2) 0.40595(13) 0.85759(11) 0.0431(5) Uani 1 1 d . . . . .
H10 H 0.1579 0.3799 0.8222 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1288(2) 0.39014(14) 0.90760(13) 0.0540(7) Uani 1 1 d . . . . .
H11 H 0.0761 0.3527 0.9064 0.065 Uiso 1 1 calc R U . . .
C12 C 0.1553(2) 0.42793(14) 0.95854(11) 0.0510(6) Uani 1 1 d . . . . .
H12 H 0.1209 0.4170 0.9925 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2318(2) 0.48151(15) 0.96030(11) 0.0521(6) Uani 1 1 d . . . . .
H13 H 0.2500 0.5082 0.9955 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2830(2) 0.49706(13) 0.91091(10) 0.0459(6) Uani 1 1 d . . . . .
H14 H 0.3367 0.5340 0.9127 0.055 Uiso 1 1 calc R U . . .
C15 C 0.74524(16) 0.48930(11) 0.86723(8) 0.0291(4) Uani 1 1 d . . . . .
C16 C 0.83688(16) 0.58302(11) 0.87311(8) 0.0289(4) Uani 1 1 d . . . . .
C17 C 0.71535(18) 0.41534(11) 0.86931(9) 0.0328(4) Uani 1 1 d . . . . .
C18 C 0.6089(2) 0.39161(13) 0.84421(12) 0.0502(6) Uani 1 1 d . . . . .
H18 H 0.5529 0.4236 0.8265 0.060 Uiso 1 1 calc R U . . .
C19 C 0.5839(3) 0.32107(14) 0.84484(14) 0.0611(8) Uani 1 1 d . . . . .
H19 H 0.5105 0.3052 0.8276 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6636(3) 0.27414(13) 0.87005(12) 0.0525(6) Uani 1 1 d . . . . .
H20 H 0.6463 0.2259 0.8696 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7684(2) 0.29751(13) 0.89598(11) 0.0500(6) Uani 1 1 d . . . . .
H21 H 0.8236 0.2653 0.9142 0.060 Uiso 1 1 calc R U . . .
C22 C 0.7944(2) 0.36748(12) 0.89591(10) 0.0409(5) Uani 1 1 d . . . . .
H22 H 0.8673 0.3830 0.9143 0.049 Uiso 1 1 calc R U . . .
C23 C 0.92998(17) 0.63394(11) 0.88429(9) 0.0338(5) Uani 1 1 d . . . . .
C24 C 1.02623(18) 0.61871(14) 0.92499(10) 0.0428(5) Uani 1 1 d . . . . .
H24 H 1.0332 0.5745 0.9438 0.051 Uiso 1 1 calc R U . . .
C25 C 1.1113(2) 0.66747(16) 0.93808(12) 0.0552(7) Uani 1 1 d . . . . .
H25 H 1.1765 0.6570 0.9662 0.066 Uiso 1 1 calc R U . . .
C26 C 1.1026(2) 0.73085(16) 0.91081(14) 0.0622(8) Uani 1 1 d . . . . .
H26 H 1.1615 0.7643 0.9205 0.075 Uiso 1 1 calc R U . . .
C27 C 1.0090(2) 0.74679(14) 0.86931(15) 0.0610(8) Uani 1 1 d . . . . .
H27 H 1.0039 0.7909 0.8503 0.073 Uiso 1 1 calc R U . . .
C28 C 0.9222(2) 0.69784(13) 0.85546(12) 0.0456(6) Uani 1 1 d . . . . .
H28 H 0.8582 0.7081 0.8265 0.055 Uiso 1 1 calc R U . . .
C29 C 0.69406(16) 0.60737(10) 0.66233(8) 0.0263(4) Uani 1 1 d . . . . .
C30 C 0.53440(16) 0.65049(10) 0.62826(8) 0.0257(4) Uani 1 1 d . . . . .
C31 C 0.80997(16) 0.57769(11) 0.66842(9) 0.0307(4) Uani 1 1 d . . . . .
C32 C 0.86047(19) 0.55029(13) 0.72238(10) 0.0428(5) Uani 1 1 d . . . . .
H32 H 0.8195 0.5501 0.7553 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9702(2) 0.52316(15) 0.72848(13) 0.0562(7) Uani 1 1 d . . . . .
H33 H 1.0040 0.5047 0.7656 0.067 Uiso 1 1 calc R U . . .
C34 C 1.0303(2) 0.52286(15) 0.68132(14) 0.0602(8) Uani 1 1 d . . . . .
H34 H 1.1053 0.5041 0.6856 0.072 Uiso 1 1 calc R U . . .
C35 C 0.9813(2) 0.54977(15) 0.62799(13) 0.0565(7) Uani 1 1 d . . . . .
H35 H 1.0229 0.5494 0.5953 0.068 Uiso 1 1 calc R U . . .
C36 C 0.87167(19) 0.57760(13) 0.62105(11) 0.0419(5) Uani 1 1 d . . . . .
H36 H 0.8390 0.5965 0.5839 0.050 Uiso 1 1 calc R U . . .
C37 C 0.43636(16) 0.67917(10) 0.58912(8) 0.0285(4) Uani 1 1 d . . . . .
C38 C 0.44735(18) 0.70317(12) 0.53261(9) 0.0359(5) Uani 1 1 d . . . . .
H38 H 0.5189 0.6997 0.5186 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3548(2) 0.73203(13) 0.49673(10) 0.0443(6) Uani 1 1 d . . . . .
H39 H 0.3634 0.7486 0.4584 0.053 Uiso 1 1 calc R U . . .
C40 C 0.2504(2) 0.73694(14) 0.51635(10) 0.0475(6) Uani 1 1 d . . . . .
H40 H 0.1871 0.7568 0.4916 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2378(2) 0.71297(15) 0.57214(10) 0.0492(6) Uani 1 1 d . . . . .
H41 H 0.1658 0.7164 0.5857 0.059 Uiso 1 1 calc R U . . .
C42 C 0.32974(18) 0.68394(13) 0.60836(9) 0.0405(5) Uani 1 1 d . . . . .
H42 H 0.3203 0.6671 0.6465 0.049 Uiso 1 1 calc R U . . .
C43 C 0.22338(18) 0.64788(13) 0.77037(11) 0.0412(5) Uani 1 1 d . . . . .
H43A H 0.2012 0.6388 0.8099 0.049 Uiso 1 1 calc R U . . .
H43B H 0.2250 0.6031 0.7491 0.049 Uiso 1 1 calc R U . . .
C44 C 0.14075(19) 0.69741(12) 0.73573(12) 0.0443(6) Uani 1 1 d . . . . .
H44A H 0.0625 0.6924 0.7458 0.053 Uiso 0.678(7) 1 calc R U P A 1
H44B H 0.1391 0.6920 0.6924 0.053 Uiso 0.678(7) 1 calc R U P A 1
H44C H 0.1230 0.6813 0.6942 0.053 Uiso 0.322(7) 1 calc R U P A 2
H44D H 0.0686 0.6983 0.7530 0.053 Uiso 0.322(7) 1 calc R U P A 2
C46 C 0.3198(2) 0.75470(12) 0.76146(13) 0.0492(6) Uani 1 1 d . . . . .
H46A H 0.3448 0.7648 0.7227 0.059 Uiso 0.678(7) 1 calc R U P A 1
H46B H 0.3641 0.7842 0.7922 0.059 Uiso 0.678(7) 1 calc R U P A 1
H46C H 0.3680 0.7675 0.7311 0.059 Uiso 0.322(7) 1 calc R U P A 2
H46D H 0.3434 0.7835 0.7971 0.059 Uiso 0.322(7) 1 calc R U P A 2
C47 C 0.4101(2) 0.69238(15) 0.91965(11) 0.0500(6) Uani 1 1 d . . . . .
H47A H 0.3359 0.6687 0.9082 0.060 Uiso 1 1 calc R U . . .
H47B H 0.4064 0.7391 0.9012 0.060 Uiso 1 1 calc R U . . .
C48 C 0.4379(2) 0.69801(17) 0.98635(11) 0.0579(8) Uani 1 1 d . . . . .
H48A H 0.4896 0.7377 0.9980 0.069 Uiso 1 1 calc R U . . .
H48B H 0.3676 0.7036 1.0047 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4959(3) 0.62987(17) 1.00373(11) 0.0653(8) Uani 1 1 d . . . . .
H49A H 0.4392 0.5935 1.0094 0.078 Uiso 1 1 calc R U . . .
H49B H 0.5505 0.6347 1.0408 0.078 Uiso 1 1 calc R U . . .
C50 C 0.5579(3) 0.61246(14) 0.95159(10) 0.0539(7) Uani 1 1 d . . . . .
H50A H 0.6395 0.6255 0.9606 0.065 Uiso 1 1 calc R U . . .
H50B H 0.5527 0.5620 0.9429 0.065 Uiso 1 1 calc R U . . .
C55 C 0.0881(3) 0.59276(17) 0.47482(15) 0.0674(8) Uani 1 1 d . . . . .
C56 C 0.1948(4) 0.55656(19) 0.49094(16) 0.0917(12) Uani 1 1 d . . . . .
H56A H 0.2223 0.5395 0.4550 0.138 Uiso 1 1 calc R U . . .
H56B H 0.1834 0.5172 0.5167 0.138 Uiso 1 1 calc R U . . .
H56C H 0.2514 0.5884 0.5120 0.138 Uiso 1 1 calc R U . . .
Ce1 Ce 0.53151(2) 0.62243(2) 0.79490(2) 0.02407(4) Uani 1 1 d . . . . .
N1 N 0.42343(13) 0.52103(9) 0.75064(7) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.39265(14) 0.52342(9) 0.80663(7) 0.0277(3) Uani 1 1 d . . . . .
N3 N 0.28742(14) 0.44095(9) 0.75452(7) 0.0298(4) Uani 1 1 d . . . . .
N4 N 0.67061(14) 0.53795(9) 0.84500(7) 0.0301(4) Uani 1 1 d . . . . .
N5 N 0.73046(14) 0.59996(9) 0.84936(7) 0.0299(4) Uani 1 1 d . . . . .
N6 N 0.85025(14) 0.51488(9) 0.88575(7) 0.0318(4) Uani 1 1 d . . . . .
N7 N 0.63873(13) 0.61636(8) 0.70875(7) 0.0271(3) Uani 1 1 d . . . . .
N8 N 0.53461(13) 0.64480(9) 0.68656(7) 0.0265(3) Uani 1 1 d . . . . .
N9 N 0.63259(13) 0.62829(8) 0.61080(7) 0.0270(3) Uani 1 1 d . . . . .
N10 N 0.0052(3) 0.62206(17) 0.46147(16) 0.0870(9) Uani 1 1 d . . . . .
O1 O 0.33498(11) 0.68171(7) 0.77626(6) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.50176(13) 0.65216(8) 0.90145(6) 0.0380(3) Uani 1 1 d . . . . .
O3 O 0.59697(13) 0.75043(8) 0.79755(6) 0.0378(3) Uani 1 1 d D . . . .
C45 C 0.1970(10) 0.7669(6) 0.7589(4) 0.055(2) Uani 0.678(7) 1 d . . P A 1
H45A H 0.1714 0.8056 0.7315 0.066 Uiso 0.678(7) 1 calc R U P A 1
H45B H 0.1778 0.7782 0.7987 0.066 Uiso 0.678(7) 1 calc R U P A 1
C51 C 0.6422(6) 0.7840(3) 0.8528(2) 0.0408(13) Uani 0.678(7) 1 d D U P A 1
H51A H 0.6954 0.7522 0.8775 0.049 Uiso 0.678(7) 1 calc R U P A 1
H51B H 0.5792 0.7961 0.8752 0.049 Uiso 0.678(7) 1 calc R U P A 1
C52 C 0.7047(5) 0.8493(3) 0.8385(2) 0.0492(11) Uani 0.678(7) 1 d D U P A 1
H52A H 0.6603 0.8914 0.8454 0.059 Uiso 0.678(7) 1 calc R U P A 1
H52B H 0.7808 0.8522 0.8630 0.059 Uiso 0.678(7) 1 calc R U P A 1
C53 C 0.7154(4) 0.8417(2) 0.77467(17) 0.0550(11) Uani 0.678(7) 1 d D U P A 1
H53A H 0.7884 0.8188 0.7697 0.066 Uiso 0.678(7) 1 calc R U P A 1
H53B H 0.7118 0.8876 0.7548 0.066 Uiso 0.678(7) 1 calc R U P A 1
C54 C 0.6148(7) 0.7970(3) 0.7497(3) 0.0610(17) Uani 0.678(7) 1 d D U P A 1
H54A H 0.5462 0.8259 0.7375 0.073 Uiso 0.678(7) 1 calc R U P A 1
H54B H 0.6320 0.7703 0.7148 0.073 Uiso 0.678(7) 1 calc R U P A 1
C45A C 0.190(2) 0.7684(13) 0.7370(7) 0.049(4) Uani 0.322(7) 1 d . . P A 2
H45C H 0.1542 0.7994 0.7637 0.059 Uiso 0.322(7) 1 calc R U P A 2
H45D H 0.1808 0.7892 0.6968 0.059 Uiso 0.322(7) 1 calc R U P A 2
C51A C 0.6168(15) 0.7967(6) 0.8477(5) 0.048(3) Uani 0.322(7) 1 d D U P A 2
H51C H 0.6655 0.7741 0.8813 0.058 Uiso 0.322(7) 1 calc R U P A 2
H51D H 0.5435 0.8103 0.8606 0.058 Uiso 0.322(7) 1 calc R U P A 2
C52A C 0.6755(13) 0.8590(7) 0.8270(5) 0.057(2) Uani 0.322(7) 1 d D U P A 2
H52C H 0.6528 0.9018 0.8463 0.068 Uiso 0.322(7) 1 calc R U P A 2
H52D H 0.7596 0.8538 0.8356 0.068 Uiso 0.322(7) 1 calc R U P A 2
C53A C 0.6365(11) 0.8609(4) 0.7623(4) 0.0620(19) Uani 0.322(7) 1 d D U P A 2
H53C H 0.6900 0.8877 0.7414 0.074 Uiso 0.322(7) 1 calc R U P A 2
H53D H 0.5591 0.8812 0.7531 0.074 Uiso 0.322(7) 1 calc R U P A 2
C54A C 0.6365(16) 0.7839(6) 0.7458(5) 0.055(2) Uani 0.322(7) 1 d D U P A 2
H54C H 0.5834 0.7745 0.7089 0.066 Uiso 0.322(7) 1 calc R U P A 2
H54D H 0.7140 0.7679 0.7408 0.066 Uiso 0.322(7) 1 calc R U 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
C1 N1 1.334(2) . ?
C1 N3 1.351(2) . ?
C1 C3 1.470(3) . ?
C2 N2 1.334(2) . ?
C2 N3 1.352(2) . ?
C2 C9 1.474(3) . ?
C3 C8 1.392(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.387(3) . ?
C5 C6 1.375(4) . ?
C6 C7 1.384(4) . ?
C7 C8 1.389(3) . ?
C9 C10 1.380(3) . ?
C9 C14 1.382(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.367(4) . ?
C12 C13 1.367(4) . ?
C13 C14 1.386(3) . ?
C15 N4 1.334(2) . ?
C15 N6 1.345(2) . ?
C15 C17 1.467(3) . ?
C16 N5 1.336(2) . ?
C16 N6 1.345(3) . ?
C16 C23 1.468(3) . ?
C17 C18 1.382(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.369(4) . ?
C20 C21 1.369(4) . ?
C21 C22 1.380(3) . ?
C23 C28 1.390(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.365(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.394(3) . ?
C29 N7 1.334(2) . ?
C29 N9 1.349(2) . ?
C29 C31 1.473(3) . ?
C30 N8 1.333(2) . ?
C30 N9 1.350(2) . ?
C30 C37 1.464(3) . ?
C31 C36 1.389(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.373(4) . ?
C34 C35 1.369(4) . ?
C35 C36 1.391(3) . ?
C37 C38 1.392(3) . ?
C37 C42 1.397(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.377(3) . ?
C40 C41 1.381(3) . ?
C41 C42 1.383(3) . ?
C43 O1 1.460(2) . ?
C43 C44 1.503(3) . ?
C44 C45A 1.48(3) . ?
C44 C45 1.551(12) . ?
C46 O1 1.448(3) . ?
C46 C45 1.465(12) . ?
C46 C45A 1.58(2) . ?
C47 O2 1.441(3) . ?
C47 C48 1.512(3) . ?
C48 C49 1.504(4) . ?
C49 C50 1.522(4) . ?
C50 O2 1.452(3) . ?
C55 N10 1.133(4) . ?
C55 C56 1.442(5) . ?
Ce1 N1 2.4650(17) . ?
Ce1 N4 2.4700(16) . ?
Ce1 N7 2.4908(16) . ?
Ce1 N8 2.5123(15) . ?
Ce1 N5 2.5324(16) . ?
Ce1 N2 2.5535(16) . ?
Ce1 O1 2.5680(13) . ?
Ce1 O2 2.5690(14) . ?
Ce1 O3 2.5773(15) . ?
N1 N2 1.378(2) . ?
N4 N5 1.382(2) . ?
N7 N8 1.375(2) . ?
O3 C51A 1.441(12) . ?
O3 C51 1.447(6) . ?
O3 C54 1.450(6) . ?
O3 C54A 1.478(11) . ?
C51 C52 1.516(6) . ?
C52 C53 1.487(6) . ?
C53 C54 1.510(7) . ?
C51A C52A 1.494(11) . ?
C52A C53A 1.481(10) . ?
C53A C54A 1.527(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N3 112.91(17) . . ?
N1 C1 C3 122.34(17) . . ?
N3 C1 C3 124.75(18) . . ?
N2 C2 N3 113.40(17) . . ?
N2 C2 C9 123.12(18) . . ?
N3 C2 C9 123.47(18) . . ?
C8 C3 C4 119.02(19) . . ?
C8 C3 C1 120.74(19) . . ?
C4 C3 C1 120.22(19) . . ?
C5 C4 C3 120.3(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C7 119.8(2) . . ?
C6 C7 C8 120.3(2) . . ?
C7 C8 C3 120.1(2) . . ?
C10 C9 C14 118.6(2) . . ?
C10 C9 C2 120.48(19) . . ?
C14 C9 C2 120.89(19) . . ?
C9 C10 C11 120.2(2) . . ?
C12 C11 C10 120.6(2) . . ?
C11 C12 C13 119.6(2) . . ?
C12 C13 C14 120.3(2) . . ?
C9 C14 C13 120.6(2) . . ?
N4 C15 N6 113.10(18) . . ?
N4 C15 C17 122.84(18) . . ?
N6 C15 C17 124.04(18) . . ?
N5 C16 N6 113.49(18) . . ?
N5 C16 C23 123.12(19) . . ?
N6 C16 C23 123.39(18) . . ?
C18 C17 C22 118.5(2) . . ?
C18 C17 C15 121.04(19) . . ?
C22 C17 C15 120.4(2) . . ?
C17 C18 C19 120.1(2) . . ?
C20 C19 C18 120.8(3) . . ?
C19 C20 C21 119.3(2) . . ?
C20 C21 C22 120.5(2) . . ?
C21 C22 C17 120.7(2) . . ?
C28 C23 C24 119.5(2) . . ?
C28 C23 C16 120.8(2) . . ?
C24 C23 C16 119.7(2) . . ?
C25 C24 C23 120.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 120.6(2) . . ?
C26 C27 C28 119.7(3) . . ?
C23 C28 C27 119.6(3) . . ?
N7 C29 N9 112.79(16) . . ?
N7 C29 C31 122.20(17) . . ?
N9 C29 C31 125.01(17) . . ?
N8 C30 N9 113.03(16) . . ?
N8 C30 C37 121.64(17) . . ?
N9 C30 C37 125.33(17) . . ?
C36 C31 C32 118.73(19) . . ?
C36 C31 C29 120.97(19) . . ?
C32 C31 C29 120.28(18) . . ?
C33 C32 C31 120.4(2) . . ?
C34 C33 C32 120.5(3) . . ?
C35 C34 C33 119.6(2) . . ?
C34 C35 C36 120.8(2) . . ?
C31 C36 C35 120.0(2) . . ?
C38 C37 C42 118.62(18) . . ?
C38 C37 C30 121.08(18) . . ?
C42 C37 C30 120.29(18) . . ?
C39 C38 C37 120.5(2) . . ?
C40 C39 C38 120.4(2) . . ?
C39 C40 C41 119.9(2) . . ?
C40 C41 C42 120.3(2) . . ?
C41 C42 C37 120.4(2) . . ?
O1 C43 C44 106.03(18) . . ?
C45A C44 C43 110.5(8) . . ?
C43 C44 C45 98.8(4) . . ?
O1 C46 C45 104.7(5) . . ?
O1 C46 C45A 109.0(9) . . ?
O2 C47 C48 105.4(2) . . ?
C49 C48 C47 103.1(2) . . ?
C48 C49 C50 103.8(2) . . ?
O2 C50 C49 106.4(2) . . ?
N10 C55 C56 178.7(4) . . ?
N1 Ce1 N4 86.57(5) . . ?
N1 Ce1 N7 86.19(5) . . ?
N4 Ce1 N7 87.27(5) . . ?
N1 Ce1 N8 79.28(5) . . ?
N4 Ce1 N8 117.58(5) . . ?
N7 Ce1 N8 31.89(5) . . ?
N1 Ce1 N5 117.08(5) . . ?
N4 Ce1 N5 32.05(5) . . ?
N7 Ce1 N5 80.50(5) . . ?
N8 Ce1 N5 111.44(5) . . ?
N1 Ce1 N2 31.82(5) . . ?
N4 Ce1 N2 81.77(5) . . ?
N7 Ce1 N2 117.18(5) . . ?
N8 Ce1 N2 109.41(5) . . ?
N5 Ce1 N2 112.79(5) . . ?
N1 Ce1 O1 83.12(5) . . ?
N4 Ce1 O1 153.39(5) . . ?
N7 Ce1 O1 116.30(5) . . ?
N8 Ce1 O1 84.49(5) . . ?
N5 Ce1 O1 155.62(5) . . ?
N2 Ce1 O1 76.55(5) . . ?
N1 Ce1 O2 115.38(5) . . ?
N4 Ce1 O2 83.27(5) . . ?
N7 Ce1 O2 155.72(5) . . ?
N8 Ce1 O2 156.21(5) . . ?
N5 Ce1 O2 79.63(5) . . ?
N2 Ce1 O2 83.56(5) . . ?
O1 Ce1 O2 79.18(5) . . ?
N1 Ce1 O3 154.23(5) . . ?
N4 Ce1 O3 116.05(5) . . ?
N7 Ce1 O3 82.96(5) . . ?
N8 Ce1 O3 79.18(5) . . ?
N5 Ce1 O3 84.08(5) . . ?
N2 Ce1 O3 154.79(5) . . ?
O1 Ce1 O3 80.90(5) . . ?
O2 Ce1 O3 81.23(5) . . ?
C1 N1 N2 106.20(15) . . ?
C1 N1 Ce1 172.89(13) . . ?
N2 N1 Ce1 77.63(10) . . ?
C2 N2 N1 105.33(15) . . ?
C2 N2 Ce1 172.85(13) . . ?
N1 N2 Ce1 70.55(9) . . ?
C1 N3 C2 102.15(16) . . ?
C15 N4 N5 105.88(16) . . ?
C15 N4 Ce1 174.68(14) . . ?
N5 N4 Ce1 76.46(10) . . ?
C16 N5 N4 105.14(16) . . ?
C16 N5 Ce1 173.45(14) . . ?
N4 N5 Ce1 71.48(9) . . ?
C16 N6 C15 102.37(16) . . ?
C29 N7 N8 106.04(15) . . ?
C29 N7 Ce1 175.15(13) . . ?
N8 N7 Ce1 74.91(9) . . ?
C30 N8 N7 105.71(15) . . ?
C30 N8 Ce1 174.76(14) . . ?
N7 N8 Ce1 73.19(9) . . ?
C29 N9 C30 102.42(15) . . ?
C46 O1 C43 109.31(16) . . ?
C46 O1 Ce1 123.14(13) . . ?
C43 O1 Ce1 127.02(12) . . ?
C47 O2 C50 109.40(18) . . ?
C47 O2 Ce1 127.16(13) . . ?
C50 O2 Ce1 121.16(14) . . ?
C51 O3 C54 107.7(3) . . ?
C51A O3 C54A 109.3(7) . . ?
C51A O3 Ce1 128.5(5) . . ?
C51 O3 Ce1 121.2(2) . . ?
C54 O3 Ce1 130.3(3) . . ?
C54A O3 Ce1 121.7(4) . . ?
C46 C45 C44 104.4(7) . . ?
O3 C51 C52 108.2(4) . . ?
C53 C52 C51 104.0(4) . . ?
C52 C53 C54 104.5(4) . . ?
O3 C54 C53 105.1(4) . . ?
C44 C45A C46 102.2(13) . . ?
O3 C51A C52A 105.9(8) . . ?
C53A C52A C51A 104.1(8) . . ?
C52A C53A C54A 102.1(7) . . ?
O3 C54A C53A 102.4(8) . . ?

_refine_diff_density_max         1.226
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.061


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5_mo_JR168_0m
_database_code_depnum_ccdc_archive 'CCDC 2530848'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H47 Ce N12 O'
_chemical_formula_weight         671.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.0514(2)
_cell_length_b                   17.0159(3)
_cell_length_c                   14.9451(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.6430(10)
_cell_angle_gamma                90
_cell_volume                     3001.66(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2896
_cell_measurement_theta_min      2.769
_cell_measurement_theta_max      38.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   0.6562
_exptl_transmission_factor_max   0.7476
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.171
_exptl_absorpt_coefficient_mu    1.557
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88171
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9185
_reflns_number_gt                8756
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+1.6747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9185
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0159
_refine_ls_wR_factor_ref         0.0396
_refine_ls_wR_factor_gt          0.0390
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.94881(9) 0.83077(7) 0.39005(8) 0.01689(19) Uani 1 1 d . . . . .
C2 C 0.97128(9) 0.70812(7) 0.39671(7) 0.01608(19) Uani 1 1 d . . . . .
C3 C 0.96696(11) 0.91651(7) 0.37666(9) 0.0245(2) Uani 1 1 d . . . . .
H3A H 0.975876 0.925808 0.313783 0.037 Uiso 1 1 calc R U . . .
H3B H 1.035396 0.933832 0.419246 0.037 Uiso 1 1 calc R U . . .
H3C H 0.901488 0.946101 0.388169 0.037 Uiso 1 1 calc R U . . .
C4 C 1.02078(11) 0.62792(7) 0.39413(9) 0.0223(2) Uani 1 1 d . . . . .
H4A H 0.963575 0.588374 0.400010 0.033 Uiso 1 1 calc R U . . .
H4B H 1.086119 0.622241 0.444699 0.033 Uiso 1 1 calc R U . . .
H4C H 1.045147 0.620515 0.335976 0.033 Uiso 1 1 calc R U . . .
C5 C 0.63984(9) 0.51917(6) 0.39418(7) 0.01489(18) Uani 1 1 d . . . . .
C6 C 0.47686(9) 0.56693(6) 0.38395(7) 0.01442(18) Uani 1 1 d . . . . .
C7 C 0.73506(10) 0.46445(7) 0.38836(9) 0.0215(2) Uani 1 1 d . . . . .
H7A H 0.722044 0.440388 0.327555 0.032 Uiso 1 1 calc R U . . .
H7B H 0.739097 0.423283 0.434760 0.032 Uiso 1 1 calc R U . . .
H7C H 0.806501 0.493780 0.398933 0.032 Uiso 1 1 calc R U . . .
C8 C 0.35144(10) 0.57654(7) 0.37044(8) 0.0193(2) Uani 1 1 d . . . . .
H8A H 0.332609 0.632618 0.369044 0.029 Uiso 1 1 calc R U . . .
H8B H 0.324321 0.551187 0.420870 0.029 Uiso 1 1 calc R U . . .
H8C H 0.315049 0.552142 0.312536 0.029 Uiso 1 1 calc R U . . .
C9 C 0.40829(9) 0.87621(6) 0.38880(7) 0.01426(18) Uani 1 1 d . . . . .
C10 C 0.54640(9) 0.93523(6) 0.35332(8) 0.01619(19) Uani 1 1 d . . . . .
C11 C 0.29317(10) 0.85918(8) 0.40714(8) 0.0206(2) Uani 1 1 d . . . . .
H11A H 0.236165 0.888681 0.364025 0.031 Uiso 1 1 calc R U . . .
H11B H 0.290407 0.874912 0.469730 0.031 Uiso 1 1 calc R U . . .
H11C H 0.277499 0.802785 0.399670 0.031 Uiso 1 1 calc R U . . .
C12 C 0.61918(11) 0.99633(8) 0.32266(11) 0.0286(3) Uani 1 1 d . . . . .
H12A H 0.696544 0.976153 0.328992 0.043 Uiso 1 1 calc R U . . .
H12B H 0.619941 1.043557 0.360303 0.043 Uiso 1 1 calc R U . . .
H12C H 0.588906 1.009433 0.258526 0.043 Uiso 1 1 calc R U . . .
C13 C 0.85454(9) 0.73178(7) 0.68282(8) 0.01576(19) Uani 1 1 d . . . . .
H13A H 0.933226 0.713852 0.706095 0.019 Uiso 1 1 calc R U . . .
H13B H 0.815787 0.734009 0.735205 0.019 Uiso 1 1 calc R U . . .
C14 C 0.85732(9) 0.81384(7) 0.64303(8) 0.01621(19) Uani 1 1 d . . . . .
H14A H 0.892223 0.850139 0.692532 0.019 Uiso 1 1 calc R U . . .
H14B H 0.906355 0.813002 0.597272 0.019 Uiso 1 1 calc R U . . .
C15 C 0.66713(9) 0.85231(6) 0.66520(7) 0.01577(19) Uani 1 1 d . . . . .
H15A H 0.656024 0.908630 0.677521 0.019 Uiso 1 1 calc R U . . .
H15B H 0.703216 0.827163 0.723573 0.019 Uiso 1 1 calc R U . . .
C16 C 0.55261(9) 0.81446(6) 0.63026(7) 0.01466(18) Uani 1 1 d . . . . .
H16A H 0.508488 0.815648 0.679397 0.018 Uiso 1 1 calc R U . . .
H16B H 0.510856 0.845872 0.578497 0.018 Uiso 1 1 calc R U . . .
C17 C 0.61555(9) 0.68066(6) 0.67668(7) 0.01485(18) Uani 1 1 d . . . . .
H17A H 0.557446 0.646785 0.695425 0.018 Uiso 1 1 calc R U . . .
H17B H 0.649574 0.713742 0.729617 0.018 Uiso 1 1 calc R U . . .
C18 C 0.70672(9) 0.62937(6) 0.65047(7) 0.01479(18) Uani 1 1 d . . . . .
H18A H 0.743600 0.598802 0.704724 0.018 Uiso 1 1 calc R U . . .
H18B H 0.670414 0.591486 0.603265 0.018 Uiso 1 1 calc R U . . .
C19 C 0.87828(9) 0.61439(7) 0.59630(8) 0.0175(2) Uani 1 1 d . . . . .
H19A H 0.840468 0.577585 0.549503 0.026 Uiso 1 1 calc R U . . .
H19B H 0.909371 0.585498 0.652498 0.026 Uiso 1 1 calc R U . . .
H19C H 0.939838 0.641096 0.574509 0.026 Uiso 1 1 calc R U . . .
C20 C 0.76137(10) 0.92431(6) 0.56278(8) 0.0189(2) Uani 1 1 d . . . . .
H20A H 0.805328 0.919827 0.514541 0.028 Uiso 1 1 calc R U . . .
H20B H 0.802454 0.957401 0.612212 0.028 Uiso 1 1 calc R U . . .
H20C H 0.687587 0.948069 0.537633 0.028 Uiso 1 1 calc R U . . .
C21 C 0.44377(9) 0.70307(7) 0.56644(8) 0.01593(19) Uani 1 1 d . . . . .
H21A H 0.408160 0.732847 0.512066 0.024 Uiso 1 1 calc R U . . .
H21B H 0.399623 0.709757 0.614261 0.024 Uiso 1 1 calc R U . . .
H21C H 0.446294 0.647249 0.550846 0.024 Uiso 1 1 calc R U . . .
C22 C 0.68648(10) 0.78309(7) 0.21503(8) 0.0184(2) Uani 1 1 d . . . . .
H22A H 0.769295 0.791907 0.231496 0.022 Uiso 1 1 calc R U . . .
H22B H 0.647105 0.833203 0.221502 0.022 Uiso 1 1 calc R U . . .
C23 C 0.65232(10) 0.75129(6) 0.11841(8) 0.0163(2) Uani 1 1 d . . . . .
H23A H 0.696109 0.776504 0.076867 0.020 Uiso 1 1 calc R U . . .
H23B H 0.570364 0.758758 0.093851 0.020 Uiso 1 1 calc R U . . .
C24 C 0.68209(14) 0.66470(8) 0.13240(9) 0.0276(3) Uani 1 1 d . . . . .
H24A H 0.760194 0.654538 0.123927 0.033 Uiso 1 1 calc R U . . .
H24B H 0.628878 0.631708 0.088949 0.033 Uiso 1 1 calc R U . . .
C25 C 0.67154(10) 0.64771(7) 0.23114(8) 0.0181(2) Uani 1 1 d . . . . .
H25A H 0.607491 0.611515 0.232169 0.022 Uiso 1 1 calc R U . . .
H25B H 0.741911 0.623198 0.265410 0.022 Uiso 1 1 calc R U . . .
Ce1 Ce 0.67613(2) 0.74096(2) 0.45568(2) 0.00968(2) Uani 1 1 d . . . . .
N1 N 0.87236(8) 0.72146(6) 0.42091(6) 0.01517(16) Uani 1 1 d . . . . .
N2 N 0.85748(8) 0.80228(6) 0.41670(6) 0.01561(17) Uani 1 1 d . . . . .
N3 N 1.02288(8) 0.77436(6) 0.37664(7) 0.01887(18) Uani 1 1 d . . . . .
N4 N 0.54867(8) 0.62480(5) 0.41490(6) 0.01382(16) Uani 1 1 d . . . . .
N5 N 0.65612(8) 0.59338(5) 0.42216(6) 0.01379(16) Uani 1 1 d . . . . .
N6 N 0.52927(8) 0.49922(5) 0.36933(7) 0.01642(17) Uani 1 1 d . . . . .
N7 N 0.58561(8) 0.86486(5) 0.38326(6) 0.01434(16) Uani 1 1 d . . . . .
N8 N 0.49459(8) 0.82563(5) 0.40658(6) 0.01373(16) Uani 1 1 d . . . . .
N9 N 0.43573(8) 0.94556(6) 0.35473(7) 0.01750(18) Uani 1 1 d . . . . .
N10 N 0.79541(8) 0.67333(5) 0.61504(6) 0.01368(16) Uani 1 1 d . . . . .
N11 N 0.74434(8) 0.84520(5) 0.59896(6) 0.01406(16) Uani 1 1 d . . . . .
N12 N 0.56025(8) 0.73228(5) 0.59982(6) 0.01244(15) Uani 1 1 d . . . . .
O1 O 0.65209(7) 0.72266(5) 0.27157(5) 0.01530(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.3349(14) . ?
C1 N3 1.3529(15) . ?
C1 C3 1.4947(16) . ?
C2 N1 1.3332(14) . ?
C2 N3 1.3500(15) . ?
C2 C4 1.4929(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N5 1.3321(13) . ?
C5 N6 1.3525(14) . ?
C5 C7 1.4939(16) . ?
C6 N4 1.3308(13) . ?
C6 N6 1.3527(14) . ?
C6 C8 1.4930(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N8 1.3347(13) . ?
C9 N9 1.3524(14) . ?
C9 C11 1.4958(15) . ?
C10 N7 1.3310(13) . ?
C10 N9 1.3496(14) . ?
C10 C12 1.4908(16) . ?
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 N10 1.4940(14) . ?
C13 C14 1.5208(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N11 1.4867(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N11 1.4941(14) . ?
C15 C16 1.5170(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N12 1.4792(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N12 1.4920(14) . ?
C17 C18 1.5153(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N10 1.4868(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N10 1.4814(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N11 1.4803(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N12 1.4777(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.4438(13) . ?
C22 C23 1.5191(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5208(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5340(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O1 1.4505(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Ce1 N4 2.5020(9) . ?
Ce1 N7 2.5159(9) . ?
Ce1 N1 2.5435(9) . ?
Ce1 N5 2.5626(9) . ?
Ce1 N2 2.5921(9) . ?
Ce1 N8 2.5985(9) . ?
Ce1 O1 2.7259(8) . ?
Ce1 N10 2.7714(9) . ?
Ce1 N11 2.7743(9) . ?
Ce1 N12 2.7975(9) . ?
N1 N2 1.3866(13) . ?
N4 N5 1.3849(13) . ?
N7 N8 1.3873(12) . ?

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
N2 C1 N3 113.26(10) . . ?
N2 C1 C3 123.10(11) . . ?
N3 C1 C3 123.64(10) . . ?
N1 C2 N3 113.28(10) . . ?
N1 C2 C4 123.13(10) . . ?
N3 C2 C4 123.58(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C5 N6 113.50(10) . . ?
N5 C5 C7 122.88(10) . . ?
N6 C5 C7 123.60(10) . . ?
N4 C6 N6 113.22(10) . . ?
N4 C6 C8 122.37(10) . . ?
N6 C6 C8 124.37(10) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N8 C9 N9 113.43(9) . . ?
N8 C9 C11 123.57(10) . . ?
N9 C9 C11 122.98(10) . . ?
N7 C10 N9 113.38(10) . . ?
N7 C10 C12 122.66(10) . . ?
N9 C10 C12 123.95(10) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N10 C13 C14 113.03(9) . . ?
N10 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N10 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N11 C14 C13 114.35(9) . . ?
N11 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
N11 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N11 C15 C16 112.49(9) . . ?
N11 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N11 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
N12 C16 C15 113.48(9) . . ?
N12 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N12 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N12 C17 C18 112.00(8) . . ?
N12 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N12 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N10 C18 C17 114.41(9) . . ?
N10 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N10 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N10 C19 H19A 109.5 . . ?
N10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N12 C21 H21A 109.5 . . ?
N12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 104.36(9) . . ?
O1 C22 H22A 110.9 . . ?
C23 C22 H22A 110.9 . . ?
O1 C22 H22B 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C22 C23 C24 101.72(9) . . ?
C22 C23 H23A 111.4 . . ?
C24 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C24 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
C23 C24 C25 104.59(9) . . ?
C23 C24 H24A 110.8 . . ?
C25 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
O1 C25 C24 106.66(9) . . ?
O1 C25 H25A 110.4 . . ?
C24 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
N4 Ce1 N7 111.45(3) . . ?
N4 Ce1 N1 113.43(3) . . ?
N7 Ce1 N1 111.20(3) . . ?
N4 Ce1 N5 31.71(3) . . ?
N7 Ce1 N5 136.18(3) . . ?
N1 Ce1 N5 83.50(3) . . ?
N4 Ce1 N2 140.11(3) . . ?
N7 Ce1 N2 82.99(3) . . ?
N1 Ce1 N2 31.31(3) . . ?
N5 Ce1 N2 113.63(3) . . ?
N4 Ce1 N8 85.91(3) . . ?
N7 Ce1 N8 31.43(3) . . ?
N1 Ce1 N8 141.18(3) . . ?
N5 Ce1 N8 116.58(3) . . ?
N2 Ce1 N8 114.41(3) . . ?
N4 Ce1 O1 74.27(3) . . ?
N7 Ce1 O1 73.32(3) . . ?
N1 Ce1 O1 72.10(3) . . ?
N5 Ce1 O1 72.78(3) . . ?
N2 Ce1 O1 75.03(3) . . ?
N8 Ce1 O1 82.32(3) . . ?
N4 Ce1 N10 93.88(3) . . ?
N7 Ce1 N10 145.32(3) . . ?
N1 Ce1 N10 77.23(3) . . ?
N5 Ce1 N10 76.89(3) . . ?
N2 Ce1 N10 92.62(3) . . ?
N8 Ce1 N10 137.22(3) . . ?
O1 Ce1 N10 138.68(3) . . ?
N4 Ce1 N11 139.89(3) . . ?
N7 Ce1 N11 80.30(3) . . ?
N1 Ce1 N11 95.64(3) . . ?
N5 Ce1 N11 141.17(3) . . ?
N2 Ce1 N11 77.54(3) . . ?
N8 Ce1 N11 87.99(3) . . ?
O1 Ce1 N11 143.78(3) . . ?
N10 Ce1 N11 65.21(3) . . ?
N4 Ce1 N12 76.62(3) . . ?
N7 Ce1 N12 97.76(3) . . ?
N1 Ce1 N12 141.23(3) . . ?
N5 Ce1 N12 93.26(3) . . ?
N2 Ce1 N12 140.25(3) . . ?
N8 Ce1 N12 73.98(3) . . ?
O1 Ce1 N12 143.45(3) . . ?
N10 Ce1 N12 64.49(3) . . ?
N11 Ce1 N12 63.62(3) . . ?
C2 N1 N2 105.73(9) . . ?
C2 N1 Ce1 175.42(8) . . ?
N2 N1 Ce1 76.28(5) . . ?
C1 N2 N1 105.47(9) . . ?
C1 N2 Ce1 175.29(8) . . ?
N1 N2 Ce1 72.41(5) . . ?
C2 N3 C1 102.25(9) . . ?
C6 N4 N5 105.89(9) . . ?
C6 N4 Ce1 173.43(8) . . ?
N5 N4 Ce1 76.56(5) . . ?
C5 N5 N4 105.38(9) . . ?
C5 N5 Ce1 172.90(8) . . ?
N4 N5 Ce1 71.73(5) . . ?
C5 N6 C6 102.02(9) . . ?
C10 N7 N8 105.79(9) . . ?
C10 N7 Ce1 172.79(8) . . ?
N8 N7 Ce1 77.57(5) . . ?
C9 N8 N7 105.28(8) . . ?
C9 N8 Ce1 172.54(7) . . ?
N7 N8 Ce1 71.00(5) . . ?
C10 N9 C9 102.10(9) . . ?
C19 N10 C18 106.70(8) . . ?
C19 N10 C13 109.35(8) . . ?
C18 N10 C13 111.85(8) . . ?
C19 N10 Ce1 111.79(6) . . ?
C18 N10 Ce1 103.27(6) . . ?
C13 N10 Ce1 113.58(6) . . ?
C20 N11 C14 107.82(9) . . ?
C20 N11 C15 108.61(8) . . ?
C14 N11 C15 111.88(9) . . ?
C20 N11 Ce1 109.92(6) . . ?
C14 N11 Ce1 102.40(6) . . ?
C15 N11 Ce1 115.85(6) . . ?
C21 N12 C16 107.93(8) . . ?
C21 N12 C17 107.95(8) . . ?
C16 N12 C17 111.45(8) . . ?
C21 N12 Ce1 110.22(6) . . ?
C16 N12 Ce1 104.99(6) . . ?
C17 N12 Ce1 114.15(6) . . ?
C22 O1 C25 107.03(8) . . ?
C22 O1 Ce1 121.66(6) . . ?
C25 O1 Ce1 121.85(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
N10 C13 C14 N11 54.10(12) . . . . ?
N11 C15 C16 N12 52.28(12) . . . . ?
N12 C17 C18 N10 55.05(12) . . . . ?
O1 C22 C23 C24 -39.37(12) . . . . ?
C22 C23 C24 C25 27.65(13) . . . . ?
C23 C24 C25 O1 -6.98(14) . . . . ?
N3 C2 N1 N2 -0.09(12) . . . . ?
C4 C2 N1 N2 178.67(10) . . . . ?
N3 C1 N2 N1 -0.15(13) . . . . ?
C3 C1 N2 N1 179.95(11) . . . . ?
C2 N1 N2 C1 0.14(11) . . . . ?
Ce1 N1 N2 C1 -175.61(8) . . . . ?
C2 N1 N2 Ce1 175.75(8) . . . . ?
N1 C2 N3 C1 0.01(13) . . . . ?
C4 C2 N3 C1 -178.75(11) . . . . ?
N2 C1 N3 C2 0.09(13) . . . . ?
C3 C1 N3 C2 179.99(11) . . . . ?
N6 C6 N4 N5 -0.54(12) . . . . ?
C8 C6 N4 N5 177.45(9) . . . . ?
N6 C5 N5 N4 -0.27(12) . . . . ?
C7 C5 N5 N4 177.97(10) . . . . ?
C6 N4 N5 C5 0.47(11) . . . . ?
Ce1 N4 N5 C5 -173.23(8) . . . . ?
C6 N4 N5 Ce1 173.70(8) . . . . ?
N5 C5 N6 C6 -0.04(12) . . . . ?
C7 C5 N6 C6 -178.27(10) . . . . ?
N4 C6 N6 C5 0.37(12) . . . . ?
C8 C6 N6 C5 -177.57(10) . . . . ?
N9 C10 N7 N8 -0.23(13) . . . . ?
C12 C10 N7 N8 179.02(11) . . . . ?
N9 C9 N8 N7 0.56(12) . . . . ?
C11 C9 N8 N7 -177.75(10) . . . . ?
C10 N7 N8 C9 -0.19(11) . . . . ?
Ce1 N7 N8 C9 173.23(8) . . . . ?
C10 N7 N8 Ce1 -173.42(8) . . . . ?
N7 C10 N9 C9 0.54(13) . . . . ?
C12 C10 N9 C9 -178.70(12) . . . . ?
N8 C9 N9 C10 -0.67(12) . . . . ?
C11 C9 N9 C10 177.65(10) . . . . ?
C17 C18 N10 C19 178.09(9) . . . . ?
C17 C18 N10 C13 58.55(11) . . . . ?
C17 C18 N10 Ce1 -63.95(9) . . . . ?
C14 C13 N10 C19 113.71(10) . . . . ?
C14 C13 N10 C18 -128.33(10) . . . . ?
C14 C13 N10 Ce1 -11.92(11) . . . . ?
C13 C14 N11 C20 -179.19(9) . . . . ?
C13 C14 N11 C15 61.44(11) . . . . ?
C13 C14 N11 Ce1 -63.27(9) . . . . ?
C16 C15 N11 C20 111.56(10) . . . . ?
C16 C15 N11 C14 -129.54(9) . . . . ?
C16 C15 N11 Ce1 -12.69(11) . . . . ?
C15 C16 N12 C21 -179.17(9) . . . . ?
C15 C16 N12 C17 62.45(11) . . . . ?
C15 C16 N12 Ce1 -61.62(9) . . . . ?
C18 C17 N12 C21 109.37(10) . . . . ?
C18 C17 N12 C16 -132.26(9) . . . . ?
C18 C17 N12 Ce1 -13.54(10) . . . . ?
C23 C22 O1 C25 36.33(11) . . . . ?
C23 C22 O1 Ce1 -176.81(6) . . . . ?
C24 C25 O1 C22 -18.13(12) . . . . ?
C24 C25 O1 Ce1 -164.91(8) . . . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.059


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_mo_JR171_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2530847'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H41 Ce N12 O'
_chemical_formula_weight         737.88

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.3105(5)
_cell_length_b                   20.9901(12)
_cell_length_c                   19.3244(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.2090(10)
_cell_angle_gamma                90
_cell_volume                     3294.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.36

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   0.5514
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    1.427
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadbas
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76123
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.450
_diffrn_reflns_theta_max         31.969
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10925
_reflns_number_gt                8061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Ortep/Mercury/Povray
_computing_publication_material  SHELXL/CIFTAB
_refine_special_details          'Disorder, restrains'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+3.5548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10925
_refine_ls_number_parameters     491
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9078(4) 0.6006(2) 0.7482(3) 0.0576(11) Uani 1 1 d . . . . .
H1A H 0.941772 0.625984 0.710504 0.069 Uiso 1 1 calc R U . . .
H1B H 0.993310 0.606698 0.791855 0.069 Uiso 1 1 calc R U . . .
C2 C 0.9105(4) 0.5345(2) 0.7285(3) 0.0584(12) Uani 1 1 d . . . . .
H2A H 0.926358 0.508665 0.772273 0.070 Uiso 1 1 calc R U . . .
H2B H 1.008237 0.527591 0.707646 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7539(5) 0.53488(19) 0.60633(19) 0.0516(11) Uani 1 1 d . . . . .
H3A H 0.847138 0.564574 0.607793 0.062 Uiso 1 1 calc R U . . .
H3B H 0.768961 0.499059 0.574970 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6050(5) 0.5676(2) 0.57435(18) 0.0513(11) Uani 1 1 d . . . . .
H4A H 0.520209 0.535182 0.556028 0.062 Uiso 1 1 calc R U . . .
H4B H 0.625981 0.591690 0.533095 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6393(5) 0.66884(17) 0.63801(19) 0.0461(9) Uani 1 1 d . . . . .
H5A H 0.736758 0.663964 0.616591 0.055 Uiso 1 1 calc R U . . .
H5B H 0.577183 0.706399 0.615659 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6969(6) 0.68242(18) 0.71290(19) 0.0531(11) Uani 1 1 d . . . . .
H6A H 0.606578 0.703913 0.729924 0.064 Uiso 1 1 calc R U . . .
H6B H 0.788817 0.713228 0.717697 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7777(5) 0.65346(18) 0.83388(17) 0.0457(9) Uani 1 1 d . . . . .
H7A H 0.863013 0.686460 0.840980 0.069 Uiso 1 1 calc R U . . .
H7B H 0.811743 0.618771 0.867751 0.069 Uiso 1 1 calc R U . . .
H7C H 0.674177 0.671816 0.841273 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7853(4) 0.43951(17) 0.6756(2) 0.0437(9) Uani 1 1 d . . . . .
H8A H 0.688209 0.420877 0.644492 0.066 Uiso 1 1 calc R U . . .
H8B H 0.797271 0.421801 0.723373 0.066 Uiso 1 1 calc R U . . .
H8C H 0.883597 0.429531 0.657258 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3723(4) 0.63166(16) 0.57794(16) 0.0323(7) Uani 1 1 d . . . . .
H9A H 0.385528 0.651109 0.533377 0.048 Uiso 1 1 calc R U . . .
H9B H 0.322067 0.662535 0.605018 0.048 Uiso 1 1 calc R U . . .
H9C H 0.301278 0.594074 0.567742 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7336(3) 0.40880(13) 0.86138(14) 0.0226(5) Uani 1 1 d . . . . .
C11 C 0.7496(3) 0.34322(14) 0.85199(15) 0.0272(6) Uani 1 1 d . . . . .
H11 H 0.693122 0.322286 0.810303 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8505(4) 0.31044(15) 0.90559(16) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.863809 0.265806 0.900912 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9353(4) 0.34150(15) 0.96772(15) 0.0305(6) Uani 1 1 d . . . . .
H13 H 1.004489 0.317037 1.003445 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9211(3) 0.40538(15) 0.97798(14) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.978470 0.425809 1.019841 0.033 Uiso 1 1 calc R U . . .
C15 C 0.8171(3) 0.43962(14) 0.92355(14) 0.0233(5) Uani 1 1 d . . . . .
C16 C 0.1690(3) 0.42317(13) 0.57025(13) 0.0207(5) Uani 1 1 d . . . . .
C17 C 0.0710(4) 0.38458(15) 0.51793(16) 0.0293(6) Uani 1 1 d . . . . .
H17 H -0.028407 0.399820 0.488990 0.035 Uiso 1 1 calc R U . . .
C18 C 0.1269(4) 0.32411(15) 0.51111(17) 0.0339(7) Uani 1 1 d . . . . .
H18 H 0.063915 0.296664 0.476611 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2747(5) 0.30108(15) 0.55351(17) 0.0376(8) Uani 1 1 d . . . . .
H19 H 0.308167 0.258667 0.546717 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3716(4) 0.33810(14) 0.60424(15) 0.0332(7) Uani 1 1 d . . . . .
H20 H 0.470846 0.322313 0.632810 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3168(3) 0.40061(13) 0.61194(13) 0.0221(5) Uani 1 1 d . . . . .
C28 C 0.2928(4) 0.50048(15) 0.87773(15) 0.0312(6) Uani 1 1 d . . . . .
H28A H 0.185917 0.519525 0.881439 0.037 Uiso 1 1 calc R U . . .
H28B H 0.381779 0.531042 0.896897 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3196(4) 0.43841(16) 0.91713(17) 0.0362(7) Uani 1 1 d . . . . .
H29A H 0.274289 0.439449 0.960543 0.043 Uiso 1 1 calc R U . . .
H29B H 0.437828 0.427016 0.929757 0.043 Uiso 1 1 calc R U . . .
C30 C 0.2226(5) 0.39265(18) 0.86158(19) 0.0469(9) Uani 1 1 d . . . . .
H30A H 0.260997 0.348200 0.870806 0.056 Uiso 1 1 calc R U . . .
H30B H 0.103133 0.394681 0.860673 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2598(4) 0.41705(14) 0.79404(16) 0.0288(6) Uani 1 1 d . . . . .
H31A H 0.356462 0.394677 0.783237 0.035 Uiso 1 1 calc R U . . .
H31B H 0.164544 0.410228 0.754293 0.035 Uiso 1 1 calc R U . . .
Ce1 Ce 0.50314(2) 0.54129(2) 0.73637(2) 0.01815(5) Uani 1 1 d D . . . .
N1 N 0.7535(3) 0.62824(12) 0.76067(13) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.7653(3) 0.50925(12) 0.67829(13) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.5349(3) 0.61249(11) 0.61962(12) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.7795(3) 0.50304(12) 0.91807(12) 0.0265(5) Uani 1 1 d . . . . .
N5 N 0.6785(3) 0.50959(12) 0.85529(12) 0.0243(5) Uani 1 1 d . . . . .
N6 N 0.6479(3) 0.45467(11) 0.81906(11) 0.0218(4) Uani 1 1 d . . . . .
N7 N 0.3827(3) 0.44941(11) 0.65530(11) 0.0222(5) Uani 1 1 d . . . . .
N8 N 0.2761(3) 0.49809(11) 0.63945(11) 0.0213(4) Uani 1 1 d . . . . .
N9 N 0.1472(3) 0.48490(11) 0.58874(12) 0.0227(5) Uani 1 1 d . . . . .
O1 O 0.2940(2) 0.48465(10) 0.80432(10) 0.0244(4) Uani 1 1 d . . . . .
C22 C 0.2052(10) 0.7185(4) 0.7741(4) 0.0218(13) Uani 0.579(11) 1 d . U P A 1
C23 C 0.1154(9) 0.7721(3) 0.7889(4) 0.0294(14) Uani 0.579(11) 1 d . U P A 1
H23 H 0.050598 0.796880 0.752188 0.035 Uiso 0.579(11) 1 calc R U P A 1
C24 C 0.1263(11) 0.7868(3) 0.8595(4) 0.0365(18) Uani 0.579(11) 1 d . U P A 1
H24 H 0.068553 0.822825 0.871501 0.044 Uiso 0.579(11) 1 calc R U P A 1
C25 C 0.2211(13) 0.7498(4) 0.9140(5) 0.0365(19) Uani 0.579(11) 1 d . U P A 1
H25 H 0.225238 0.761766 0.961699 0.044 Uiso 0.579(11) 1 calc R U P A 1
C26 C 0.3074(10) 0.6972(3) 0.9010(3) 0.0298(14) Uani 0.579(11) 1 d . U P A 1
H26 H 0.370017 0.672337 0.938238 0.036 Uiso 0.579(11) 1 calc R U P A 1
C27 C 0.2979(10) 0.6821(4) 0.8285(4) 0.0212(13) Uani 0.579(11) 1 d . U P A 1
N10 N 0.367(2) 0.6309(7) 0.7957(5) 0.0207(16) Uani 0.579(11) 1 d D U P A 1
N11 N 0.311(3) 0.6378(9) 0.7263(6) 0.021(2) Uani 0.579(11) 1 d D U P A 1
N12 N 0.2139(18) 0.6900(6) 0.7106(4) 0.0241(16) Uani 0.579(11) 1 d . U P A 1
C22A C 0.2457(14) 0.7101(5) 0.7977(6) 0.0196(17) Uani 0.421(11) 1 d . U P A 2
C23A C 0.1726(11) 0.7649(4) 0.8232(6) 0.0296(19) Uani 0.421(11) 1 d . U P A 2
H23A H 0.103441 0.793359 0.792080 0.035 Uiso 0.421(11) 1 calc R U P A 2
C24A C 0.2081(16) 0.7738(5) 0.8947(7) 0.033(2) Uani 0.421(11) 1 d . U P A 2
H24A H 0.161136 0.809327 0.913583 0.040 Uiso 0.421(11) 1 calc R U P A 2
C25A C 0.3104(15) 0.7329(4) 0.9413(6) 0.037(2) Uani 0.421(11) 1 d . U P A 2
H25A H 0.330469 0.741777 0.990579 0.044 Uiso 0.421(11) 1 calc R U P A 2
C26A C 0.3836(14) 0.6801(4) 0.9187(4) 0.0287(19) Uani 0.421(11) 1 d . U P A 2
H26A H 0.454038 0.652681 0.950616 0.034 Uiso 0.421(11) 1 calc R U P A 2
C27A C 0.3465(13) 0.6696(5) 0.8444(5) 0.0180(17) Uani 0.421(11) 1 d . U P A 2
N10A N 0.391(3) 0.6244(10) 0.8089(7) 0.023(2) Uani 0.421(11) 1 d D U P A 2
N11A N 0.319(4) 0.6380(12) 0.7402(9) 0.017(2) Uani 0.421(11) 1 d D U P A 2
N12A N 0.233(2) 0.6889(9) 0.7300(6) 0.023(2) Uani 0.421(11) 1 d . U 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
C1 C2 1.441(6) . ?
C1 N1 1.473(4) . ?
C2 N2 1.477(5) . ?
C3 C4 1.436(5) . ?
C3 N2 1.475(4) . ?
C4 N3 1.486(4) . ?
C5 C6 1.453(5) . ?
C5 N3 1.465(4) . ?
C6 N1 1.477(4) . ?
C7 N1 1.484(4) . ?
C8 N2 1.475(4) . ?
C9 N3 1.475(3) . ?
C10 N6 1.363(3) . ?
C10 C11 1.398(4) . ?
C10 C15 1.411(4) . ?
C11 C12 1.372(4) . ?
C12 C13 1.416(4) . ?
C13 C14 1.364(4) . ?
C14 C15 1.409(4) . ?
C15 N4 1.366(4) . ?
C16 N9 1.366(3) . ?
C16 C21 1.401(4) . ?
C16 C17 1.412(4) . ?
C17 C18 1.367(4) . ?
C18 C19 1.410(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.407(4) . ?
C21 N7 1.363(3) . ?
C28 O1 1.459(3) . ?
C28 C29 1.502(4) . ?
C29 C30 1.536(5) . ?
C30 C31 1.494(4) . ?
C31 O1 1.452(4) . ?
Ce1 N8 2.529(2) . ?
Ce1 N10A 2.534(11) . ?
Ce1 N5 2.536(2) . ?
Ce1 N6 2.548(2) . ?
Ce1 N11A 2.550(11) . ?
Ce1 N7 2.552(2) . ?
Ce1 N11 2.562(9) . ?
Ce1 N10 2.587(8) . ?
Ce1 O1 2.6693(19) . ?
Ce1 N1 2.733(2) . ?
Ce1 N2 2.737(2) . ?
Ce1 N3 2.765(2) . ?
N4 N5 1.328(3) . ?
N5 N6 1.345(3) . ?
N7 N8 1.344(3) . ?
N8 N9 1.319(3) . ?
C22 N12 1.380(9) . ?
C22 C27 1.393(8) . ?
C22 C23 1.414(9) . ?
C23 C24 1.381(9) . ?
C24 C25 1.409(11) . ?
C25 C26 1.367(10) . ?
C26 C27 1.422(9) . ?
C27 N10 1.426(10) . ?
N10 N11 1.331(10) . ?
N11 N12 1.355(13) . ?
C22A N12A 1.364(13) . ?
C22A C27A 1.385(11) . ?
C22A C23A 1.437(12) . ?
C23A C24A 1.362(15) . ?
C24A C25A 1.396(14) . ?
C25A C26A 1.378(12) . ?
C26A C27A 1.420(12) . ?
C27A N10A 1.273(14) . ?
N10A N11A 1.366(15) . ?
N11A N12A 1.281(18) . ?

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
C2 C1 N1 119.1(3) . . ?
C1 C2 N2 117.5(3) . . ?
C4 C3 N2 117.2(3) . . ?
C3 C4 N3 117.4(3) . . ?
C6 C5 N3 117.0(3) . . ?
C5 C6 N1 117.8(3) . . ?
N6 C10 C11 132.0(2) . . ?
N6 C10 C15 106.7(2) . . ?
C11 C10 C15 121.2(2) . . ?
C12 C11 C10 117.1(3) . . ?
C11 C12 C13 121.6(3) . . ?
C14 C13 C12 122.2(3) . . ?
C13 C14 C15 116.8(3) . . ?
N4 C15 C14 130.5(3) . . ?
N4 C15 C10 108.5(2) . . ?
C14 C15 C10 121.0(3) . . ?
N9 C16 C21 108.6(2) . . ?
N9 C16 C17 130.0(3) . . ?
C21 C16 C17 121.4(3) . . ?
C18 C17 C16 116.5(3) . . ?
C17 C18 C19 122.3(3) . . ?
C20 C19 C18 121.9(3) . . ?
C19 C20 C21 116.7(3) . . ?
N7 C21 C16 106.8(2) . . ?
N7 C21 C20 132.0(3) . . ?
C16 C21 C20 121.2(3) . . ?
O1 C28 C29 105.3(2) . . ?
C28 C29 C30 100.9(3) . . ?
C31 C30 C29 102.8(3) . . ?
O1 C31 C30 106.6(2) . . ?
N8 Ce1 N10A 110.7(5) . . ?
N8 Ce1 N5 140.61(8) . . ?
N10A Ce1 N5 83.5(3) . . ?
N8 Ce1 N6 112.83(7) . . ?
N10A Ce1 N6 108.9(3) . . ?
N5 Ce1 N6 30.67(7) . . ?
N8 Ce1 N11A 87.1(6) . . ?
N10A Ce1 N11A 31.2(3) . . ?
N5 Ce1 N11A 114.5(4) . . ?
N6 Ce1 N11A 139.1(4) . . ?
N8 Ce1 N7 30.68(7) . . ?
N10A Ce1 N7 135.8(7) . . ?
N5 Ce1 N7 115.70(7) . . ?
N6 Ce1 N7 85.28(7) . . ?
N11A Ce1 N7 117.4(7) . . ?
N8 Ce1 N11 82.6(5) . . ?
N5 Ce1 N11 120.4(3) . . ?
N6 Ce1 N11 144.7(3) . . ?
N7 Ce1 N11 113.2(5) . . ?
N8 Ce1 N10 105.1(4) . . ?
N5 Ce1 N10 90.6(2) . . ?
N6 Ce1 N10 115.7(2) . . ?
N7 Ce1 N10 132.0(4) . . ?
N11 Ce1 N10 29.9(2) . . ?
N8 Ce1 O1 75.12(7) . . ?
N10A Ce1 O1 71.4(7) . . ?
N5 Ce1 O1 75.33(7) . . ?
N6 Ce1 O1 69.15(7) . . ?
N11A Ce1 O1 83.3(8) . . ?
N7 Ce1 O1 75.74(7) . . ?
N11 Ce1 O1 85.9(6) . . ?
N10 Ce1 O1 73.3(5) . . ?
N8 Ce1 N1 142.04(7) . . ?
N10A Ce1 N1 78.5(7) . . ?
N5 Ce1 N1 75.44(7) . . ?
N6 Ce1 N1 97.31(7) . . ?
N11A Ce1 N1 84.4(8) . . ?
N7 Ce1 N1 142.73(7) . . ?
N11 Ce1 N1 85.7(7) . . ?
N10 Ce1 N1 80.1(5) . . ?
O1 Ce1 N1 139.85(7) . . ?
N8 Ce1 N2 98.17(7) . . ?
N10A Ce1 N2 144.4(7) . . ?
N5 Ce1 N2 87.26(7) . . ?
N6 Ce1 N2 76.73(7) . . ?
N11A Ce1 N2 137.8(7) . . ?
N7 Ce1 N2 78.79(8) . . ?
N11 Ce1 N2 134.5(6) . . ?
N10 Ce1 N2 145.3(5) . . ?
O1 Ce1 N2 138.58(7) . . ?
N1 Ce1 N2 65.88(8) . . ?
N8 Ce1 N3 76.97(7) . . ?
N10A Ce1 N3 100.9(5) . . ?
N5 Ce1 N3 138.20(7) . . ?
N6 Ce1 N3 141.57(7) . . ?
N11A Ce1 N3 75.8(6) . . ?
N7 Ce1 N3 90.02(7) . . ?
N11 Ce1 N3 71.1(5) . . ?
N10 Ce1 N3 95.5(3) . . ?
O1 Ce1 N3 145.75(6) . . ?
N1 Ce1 N3 65.08(7) . . ?
N2 Ce1 N3 64.95(7) . . ?
C1 N1 C6 112.0(3) . . ?
C1 N1 C7 110.5(3) . . ?
C6 N1 C7 106.4(3) . . ?
C1 N1 Ce1 111.5(2) . . ?
C6 N1 Ce1 106.0(2) . . ?
C7 N1 Ce1 110.27(18) . . ?
C8 N2 C3 108.3(3) . . ?
C8 N2 C2 107.2(3) . . ?
C3 N2 C2 111.6(3) . . ?
C8 N2 Ce1 111.30(17) . . ?
C3 N2 Ce1 113.52(18) . . ?
C2 N2 Ce1 104.7(2) . . ?
C5 N3 C9 109.8(2) . . ?
C5 N3 C4 111.6(3) . . ?
C9 N3 C4 106.2(2) . . ?
C5 N3 Ce1 113.09(18) . . ?
C9 N3 Ce1 111.00(17) . . ?
C4 N3 Ce1 104.76(18) . . ?
N5 N4 C15 105.2(2) . . ?
N4 N5 N6 113.6(2) . . ?
N4 N5 Ce1 170.3(2) . . ?
N6 N5 Ce1 75.16(13) . . ?
N5 N6 C10 106.0(2) . . ?
N5 N6 Ce1 74.17(14) . . ?
C10 N6 Ce1 176.43(18) . . ?
N8 N7 C21 105.8(2) . . ?
N8 N7 Ce1 73.71(14) . . ?
C21 N7 Ce1 179.41(19) . . ?
N9 N8 N7 113.7(2) . . ?
N9 N8 Ce1 170.67(18) . . ?
N7 N8 Ce1 75.61(14) . . ?
N8 N9 C16 105.2(2) . . ?
C31 O1 C28 108.3(2) . . ?
C31 O1 Ce1 119.77(15) . . ?
C28 O1 Ce1 121.06(16) . . ?
N12 C22 C27 108.0(6) . . ?
N12 C22 C23 130.9(7) . . ?
C27 C22 C23 121.0(6) . . ?
C24 C23 C22 116.8(6) . . ?
C23 C24 C25 121.6(6) . . ?
C26 C25 C24 122.8(6) . . ?
C25 C26 C27 116.0(7) . . ?
C22 C27 C26 121.8(6) . . ?
C22 C27 N10 106.7(6) . . ?
C26 C27 N10 131.5(7) . . ?
N11 N10 C27 106.2(7) . . ?
N11 N10 Ce1 74.0(5) . . ?
C27 N10 Ce1 177.3(13) . . ?
N10 N11 N12 112.2(8) . . ?
N10 N11 Ce1 76.0(5) . . ?
N12 N11 Ce1 171.0(11) . . ?
N11 N12 C22 107.0(7) . . ?
N12A C22A C27A 109.9(9) . . ?
N12A C22A C23A 129.6(10) . . ?
C27A C22A C23A 120.5(9) . . ?
C24A C23A C22A 116.2(9) . . ?
C23A C24A C25A 122.8(9) . . ?
C26A C25A C24A 122.6(9) . . ?
C25A C26A C27A 115.4(8) . . ?
N10A C27A C22A 108.2(9) . . ?
N10A C27A C26A 129.4(9) . . ?
C22A C27A C26A 122.4(8) . . ?
C27A N10A N11A 104.5(10) . . ?
C27A N10A Ce1 174(2) . . ?
N11A N10A Ce1 75.1(6) . . ?
N12A N11A N10A 116.2(12) . . ?
N12A N11A Ce1 168.6(16) . . ?
N10A N11A Ce1 73.8(7) . . ?
N11A N12A C22A 101.3(10) . . ?

_refine_diff_density_max         2.559
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.119


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7_mo_JR172_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2530850'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H44 Ce N15 O'
_chemical_formula_weight         818.96

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   23.6496(12)
_cell_length_b                   13.5831(7)
_cell_length_c                   15.2537(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4900.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1705
_cell_measurement_theta_min      2.172
_cell_measurement_theta_max      28.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1676
_exptl_transmission_factor_min   0.6777
_exptl_transmission_factor_max   0.7466
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    0.967
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadbas
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148721
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         33.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18802
_reflns_number_gt                16144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE,Disorder, restrains'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+1.1873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.079(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18802
_refine_ls_number_parameters     501
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.18314(16) 0.1191(3) 0.4970(3) 0.0604(11) Uani 1 1 d . . . . .
H4A H 0.171435 0.122813 0.559183 0.073 Uiso 0.463(6) 1 calc R U P A 1
H4B H 0.224927 0.123298 0.496570 0.073 Uiso 0.463(6) 1 calc R U P A 1
H4C H 0.214862 0.093207 0.461446 0.073 Uiso 0.537(6) 1 calc R U P A 2
H4D H 0.198478 0.136233 0.555383 0.073 Uiso 0.537(6) 1 calc R U P A 2
C5 C 0.12764(14) 0.2651(3) 0.5173(3) 0.0406(8) Uani 1 1 d . . . . .
H5A H 0.147593 0.266953 0.574324 0.049 Uiso 0.463(6) 1 calc R U P A 1
H5B H 0.125090 0.333783 0.495844 0.049 Uiso 0.463(6) 1 calc R U P A 1
H5C H 0.147892 0.327216 0.530351 0.049 Uiso 0.537(6) 1 calc R U P A 2
H5D H 0.126350 0.226989 0.572556 0.049 Uiso 0.537(6) 1 calc R U P A 2
C7 C -0.01502(14) 0.2517(2) 0.4305(2) 0.0428(7) Uani 1 1 d . . . . .
H7A H -0.035588 0.269317 0.484004 0.064 Uiso 1 1 calc R U . . .
H7B H -0.038559 0.208371 0.394335 0.064 Uiso 1 1 calc R U . . .
H7C H -0.005976 0.311571 0.397497 0.064 Uiso 1 1 calc R U . . .
C8 C 0.10940(14) -0.0808(3) 0.3945(3) 0.0453(8) Uani 1 1 d . . . . .
H8A H 0.108617 -0.130806 0.440773 0.068 Uiso 1 1 calc R U . . .
H8B H 0.144818 -0.086254 0.361508 0.068 Uiso 1 1 calc R U . . .
H8C H 0.077341 -0.090915 0.354785 0.068 Uiso 1 1 calc R U . . .
C9 C 0.21286(15) 0.2703(3) 0.4330(2) 0.0564(11) Uani 1 1 d . . . . .
H9A H 0.233097 0.288054 0.486802 0.085 Uiso 1 1 calc R U . . .
H9B H 0.200549 0.330234 0.402840 0.085 Uiso 1 1 calc R U . . .
H9C H 0.238025 0.232577 0.394562 0.085 Uiso 1 1 calc R U . . .
C10 C -0.04808(10) 0.10886(18) 0.22066(17) 0.0241(4) Uani 1 1 d . . . . .
C11 C -0.08986(11) 0.1879(2) 0.20336(18) 0.0281(5) Uani 1 1 d . . . . .
C12 C -0.14507(12) 0.1611(3) 0.1742(2) 0.0436(8) Uani 1 1 d . . . . .
H12 H -0.154938 0.094387 0.163269 0.052 Uiso 1 1 calc R U . . .
C13 C -0.18339(13) 0.2363(3) 0.1627(3) 0.0555(10) Uani 1 1 d . . . . .
H13 H -0.221310 0.220457 0.147750 0.067 Uiso 1 1 calc R U . . .
C14 C -0.16861(15) 0.3334(3) 0.1721(3) 0.0584(11) Uani 1 1 d . . . . .
H14 H -0.195828 0.383288 0.160775 0.070 Uiso 1 1 calc R U . . .
C15 C -0.11505(16) 0.3595(3) 0.1977(3) 0.0571(11) Uani 1 1 d . . . . .
H15 H -0.105425 0.426813 0.205686 0.069 Uiso 1 1 calc R U . . .
C16 C -0.07503(12) 0.2862(2) 0.2116(2) 0.0376(6) Uani 1 1 d . . . . .
H16 H -0.037380 0.303541 0.226911 0.045 Uiso 1 1 calc R U . . .
C17 C 0.25742(10) 0.12364(18) 0.23483(17) 0.0248(4) Uani 1 1 d . . . . .
C18 C 0.30089(9) 0.20118(18) 0.23857(16) 0.0238(4) Uani 1 1 d . . . . .
C19 C 0.35734(10) 0.1742(2) 0.25093(17) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.367418 0.106707 0.255474 0.033 Uiso 1 1 calc R U . . .
C20 C 0.39890(10) 0.2471(2) 0.25657(18) 0.0330(6) Uani 1 1 d . . . . .
H20 H 0.437272 0.229274 0.265923 0.040 Uiso 1 1 calc R U . . .
C21 C 0.38414(13) 0.3452(2) 0.2485(2) 0.0361(6) Uani 1 1 d . . . . .
H21 H 0.412439 0.394730 0.251902 0.043 Uiso 1 1 calc R U . . .
C22 C 0.32850(12) 0.3713(2) 0.2357(2) 0.0358(6) Uani 1 1 d . . . . .
H22 H 0.318751 0.438834 0.229715 0.043 Uiso 1 1 calc R U . . .
C23 C 0.28600(10) 0.29933(19) 0.23128(18) 0.0272(5) Uani 1 1 d . . . . .
H23 H 0.247582 0.317742 0.223415 0.033 Uiso 1 1 calc R U . . .
C24 C 0.10206(9) 0.48501(18) 0.24820(16) 0.0225(4) Uani 1 1 d . . . . .
C25 C 0.10378(9) 0.59030(18) 0.22704(18) 0.0249(4) Uani 1 1 d . . . . .
C26 C 0.05379(12) 0.63995(19) 0.20048(19) 0.0309(5) Uani 1 1 d . . . . .
H26 H 0.019466 0.604650 0.192838 0.037 Uiso 1 1 calc R U . . .
C27 C 0.05572(13) 0.7394(2) 0.1860(2) 0.0349(6) Uani 1 1 d . . . . .
H27 H 0.022365 0.772829 0.168120 0.042 Uiso 1 1 calc R U . . .
C28 C 0.10540(12) 0.7925(2) 0.1969(2) 0.0357(6) Uani 1 1 d . . . . .
H28 H 0.105854 0.861569 0.187259 0.043 Uiso 1 1 calc R U . . .
C29 C 0.15446(13) 0.7438(2) 0.2221(2) 0.0401(7) Uani 1 1 d . . . . .
H29 H 0.188783 0.779537 0.227922 0.048 Uiso 1 1 calc R U . . .
C30 C 0.15374(12) 0.6427(2) 0.2390(2) 0.0355(6) Uani 1 1 d . . . . .
H30 H 0.186992 0.610097 0.258472 0.043 Uiso 1 1 calc R U . . .
C31 C 0.0799(2) 0.1029(3) 0.0800(2) 0.0629(12) Uani 1 1 d . . . . .
H31A H 0.039654 0.089240 0.092935 0.075 Uiso 1 1 calc R U . . .
H31B H 0.101566 0.040902 0.085850 0.075 Uiso 1 1 calc R U . . .
C32 C 0.08629(17) 0.1447(3) -0.0121(2) 0.0444(8) Uani 1 1 d . . . . .
H32A H 0.094020 0.092034 -0.055348 0.053 Uiso 1 1 calc R U . . .
H32B H 0.052023 0.181329 -0.030217 0.053 Uiso 1 1 calc R U . . .
C33 C 0.13624(17) 0.2125(3) -0.0023(2) 0.0572(10) Uani 1 1 d . . . . .
H33A H 0.172156 0.176431 -0.011385 0.069 Uiso 1 1 calc R U . . .
H33B H 0.134143 0.267495 -0.044751 0.069 Uiso 1 1 calc R U . . .
C34 C 0.1318(2) 0.2492(4) 0.0896(3) 0.0667(15) Uani 1 1 d . . . . .
H34A H 0.169868 0.259309 0.114846 0.080 Uiso 1 1 calc R U . . .
H34B H 0.111171 0.312684 0.091017 0.080 Uiso 1 1 calc R U . . .
Ce1 Ce 0.10215(2) 0.16133(2) 0.31053(2) 0.01854(3) Uani 1 1 d . . . . .
N1 N 0.03738(10) 0.2006(2) 0.45383(15) 0.0393(6) Uani 1 1 d . . . . .
N2 N 0.10548(11) 0.0185(2) 0.43443(17) 0.0386(6) Uani 1 1 d . . . . .
N3 N 0.16271(9) 0.20951(18) 0.45556(14) 0.0303(5) Uani 1 1 d . . . . .
N4 N 0.00295(8) 0.12425(15) 0.25550(14) 0.0222(4) Uani 1 1 d . . . . .
N5 N 0.02694(8) 0.03468(15) 0.25926(15) 0.0249(4) Uani 1 1 d . . . . .
N6 N -0.00851(9) -0.03190(15) 0.22880(17) 0.0306(5) Uani 1 1 d . . . . .
N7 N -0.05618(9) 0.01347(16) 0.20324(16) 0.0310(5) Uani 1 1 d . . . . .
N8 N 0.20361(8) 0.13563(15) 0.25915(14) 0.0223(4) Uani 1 1 d . . . . .
N9 N 0.17949(9) 0.04603(16) 0.24846(16) 0.0296(4) Uani 1 1 d . . . . .
N10 N 0.21705(10) -0.01613(18) 0.2192(3) 0.0536(9) Uani 1 1 d . . . . .
N11 N 0.26680(11) 0.03239(18) 0.2104(2) 0.0508(8) Uani 1 1 d . . . . .
N12 N 0.14836(9) 0.42989(15) 0.26360(16) 0.0289(4) Uani 1 1 d . . . . .
N13 N 0.12792(10) 0.34014(14) 0.28138(16) 0.0282(4) Uani 1 1 d . . . . .
N14 N 0.07196(9) 0.34142(15) 0.27708(16) 0.0278(4) Uani 1 1 d . . . . .
N15 N 0.05400(9) 0.43178(16) 0.25617(16) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.10146(7) 0.17578(14) 0.13845(12) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.0191(3) 0.0852(6) 0.4799(5) 0.0352(15) Uani 0.463(6) 1 d . . P A 1
H1A H -0.005723 0.088106 0.532069 0.042 Uiso 0.463(6) 1 calc R U P A 1
H1B H -0.003708 0.058357 0.431066 0.042 Uiso 0.463(6) 1 calc R U P A 1
C2 C 0.0667(3) 0.0119(6) 0.4993(5) 0.0413(17) Uani 0.463(6) 1 d . . P A 1
H2A H 0.084481 0.027503 0.556427 0.050 Uiso 0.463(6) 1 calc R U P A 1
H2B H 0.051351 -0.055803 0.502194 0.050 Uiso 0.463(6) 1 calc R U P A 1
C3 C 0.1688(3) 0.0177(5) 0.4668(4) 0.0348(15) Uani 0.463(6) 1 d . . P A 1
H3A H 0.173353 -0.029741 0.515572 0.042 Uiso 0.463(6) 1 calc R U P A 1
H3B H 0.194158 -0.002237 0.418360 0.042 Uiso 0.463(6) 1 calc R U P A 1
C6 C 0.0717(3) 0.2306(5) 0.5325(4) 0.0348(15) Uani 0.463(6) 1 d . . P A 1
H6A H 0.050755 0.282940 0.563806 0.042 Uiso 0.463(6) 1 calc R U P A 1
H6B H 0.074083 0.173281 0.572421 0.042 Uiso 0.463(6) 1 calc R U P A 1
C1A C 0.0262(2) 0.1277(5) 0.5128(4) 0.0305(11) Uani 0.537(6) 1 d . . P A 2
H1AA H -0.014626 0.127791 0.527449 0.037 Uiso 0.537(6) 1 calc R U P A 2
H1AB H 0.047706 0.139565 0.567477 0.037 Uiso 0.537(6) 1 calc R U P A 2
C2A C 0.0427(3) 0.0273(4) 0.4742(4) 0.0301(11) Uani 0.537(6) 1 d . . P A 2
H2AA H 0.015454 0.010807 0.427215 0.036 Uiso 0.537(6) 1 calc R U P A 2
H2AB H 0.038552 -0.023025 0.520726 0.036 Uiso 0.537(6) 1 calc R U P A 2
C3A C 0.1437(2) 0.0441(4) 0.5076(4) 0.0296(12) Uani 0.537(6) 1 d . . P A 2
H3AA H 0.119727 0.061697 0.558520 0.036 Uiso 0.537(6) 1 calc R U P A 2
H3AB H 0.164680 -0.016253 0.523805 0.036 Uiso 0.537(6) 1 calc R U P A 2
C6A C 0.0683(2) 0.2918(4) 0.4947(3) 0.0306(12) Uani 0.537(6) 1 d . . P A 2
H6AA H 0.068159 0.347018 0.452308 0.037 Uiso 0.537(6) 1 calc R U P A 2
H6AB H 0.048026 0.313484 0.548168 0.037 Uiso 0.537(6) 1 calc R U 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
C4 C3A 1.391(6) . ?
C4 N3 1.463(5) . ?
C4 C3 1.492(8) . ?
C5 C6 1.422(8) . ?
C5 N3 1.465(4) . ?
C5 C6A 1.491(6) . ?
C7 N1 1.464(4) . ?
C8 N2 1.482(5) . ?
C9 N3 1.485(4) . ?
C10 N4 1.335(3) . ?
C10 N7 1.336(3) . ?
C10 C11 1.483(4) . ?
C11 C16 1.386(4) . ?
C11 C12 1.427(4) . ?
C12 C13 1.377(5) . ?
C13 C14 1.372(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.390(4) . ?
C17 N11 1.313(3) . ?
C17 N8 1.336(3) . ?
C17 C18 1.473(3) . ?
C18 C23 1.383(4) . ?
C18 C19 1.397(3) . ?
C19 C20 1.398(4) . ?
C20 C21 1.383(4) . ?
C21 C22 1.377(4) . ?
C22 C23 1.404(4) . ?
C24 N12 1.347(3) . ?
C24 N15 1.353(3) . ?
C24 C25 1.467(3) . ?
C25 C30 1.392(4) . ?
C25 C26 1.420(4) . ?
C26 C27 1.370(4) . ?
C27 C28 1.388(4) . ?
C28 C29 1.390(4) . ?
C29 C30 1.397(4) . ?
C31 O1 1.426(4) . ?
C31 C32 1.523(5) . ?
C32 C33 1.505(5) . ?
C33 C34 1.492(6) . ?
C34 O1 1.437(4) . ?
Ce1 N4 2.5422(19) . ?
Ce1 N13 2.543(2) . ?
Ce1 N8 2.5482(19) . ?
Ce1 N9 2.587(2) . ?
Ce1 N5 2.595(2) . ?
Ce1 N14 2.599(2) . ?
Ce1 O1 2.6322(18) . ?
Ce1 N2 2.710(2) . ?
Ce1 N3 2.715(2) . ?
Ce1 N1 2.722(2) . ?
N1 C1A 1.365(6) . ?
N1 C6 1.505(6) . ?
N1 C6A 1.567(6) . ?
N1 C1 1.674(8) . ?
N2 C2 1.352(7) . ?
N2 C3A 1.478(6) . ?
N2 C3 1.576(7) . ?
N2 C2A 1.607(6) . ?
N4 N5 1.344(3) . ?
N5 N6 1.318(3) . ?
N6 N7 1.343(3) . ?
N8 N9 1.354(3) . ?
N9 N10 1.304(3) . ?
N10 N11 1.355(3) . ?
N12 N13 1.339(3) . ?
N13 N14 1.325(3) . ?
N14 N15 1.337(3) . ?
C1 C2 1.532(11) . ?
C1A C2A 1.537(8) . ?

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
C3A C4 N3 116.3(3) . . ?
N3 C4 C3 124.5(4) . . ?
C6 C5 N3 117.5(4) . . ?
N3 C5 C6A 120.7(3) . . ?
N4 C10 N7 111.1(2) . . ?
N4 C10 C11 124.0(2) . . ?
N7 C10 C11 124.8(2) . . ?
C16 C11 C12 120.4(3) . . ?
C16 C11 C10 120.8(2) . . ?
C12 C11 C10 118.7(3) . . ?
C13 C12 C11 116.9(3) . . ?
C14 C13 C12 122.2(3) . . ?
C15 C14 C13 120.9(3) . . ?
C14 C15 C16 119.2(3) . . ?
C11 C16 C15 120.2(3) . . ?
N11 C17 N8 110.8(2) . . ?
N11 C17 C18 124.6(2) . . ?
N8 C17 C18 124.6(2) . . ?
C23 C18 C19 120.4(2) . . ?
C23 C18 C17 120.5(2) . . ?
C19 C18 C17 119.0(2) . . ?
C18 C19 C20 119.6(3) . . ?
C21 C20 C19 120.0(2) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C23 120.8(3) . . ?
C18 C23 C22 119.0(2) . . ?
N12 C24 N15 111.7(2) . . ?
N12 C24 C25 123.9(2) . . ?
N15 C24 C25 124.4(2) . . ?
C30 C25 C26 120.1(2) . . ?
C30 C25 C24 119.6(2) . . ?
C26 C25 C24 120.2(2) . . ?
C27 C26 C25 119.1(3) . . ?
C26 C27 C28 121.4(3) . . ?
C27 C28 C29 119.5(3) . . ?
C28 C29 C30 120.6(3) . . ?
C25 C30 C29 119.3(3) . . ?
O1 C31 C32 106.4(3) . . ?
C33 C32 C31 102.4(3) . . ?
C34 C33 C32 104.0(3) . . ?
O1 C34 C33 106.9(3) . . ?
N4 Ce1 N13 110.64(7) . . ?
N4 Ce1 N8 137.76(7) . . ?
N13 Ce1 N8 81.45(7) . . ?
N4 Ce1 N9 114.31(7) . . ?
N13 Ce1 N9 110.16(7) . . ?
N8 Ce1 N9 30.56(6) . . ?
N4 Ce1 N5 30.30(6) . . ?
N13 Ce1 N5 138.12(7) . . ?
N8 Ce1 N5 117.51(6) . . ?
N9 Ce1 N5 88.45(7) . . ?
N4 Ce1 N14 82.42(7) . . ?
N13 Ce1 N14 29.84(8) . . ?
N8 Ce1 N14 109.10(7) . . ?
N9 Ce1 N14 133.79(7) . . ?
N5 Ce1 N14 112.12(7) . . ?
N4 Ce1 O1 71.32(6) . . ?
N13 Ce1 O1 75.87(7) . . ?
N8 Ce1 O1 73.10(6) . . ?
N9 Ce1 O1 71.62(7) . . ?
N5 Ce1 O1 75.21(6) . . ?
N14 Ce1 O1 74.47(7) . . ?
N4 Ce1 N2 96.62(7) . . ?
N13 Ce1 N2 143.02(8) . . ?
N8 Ce1 N2 95.11(7) . . ?
N9 Ce1 N2 78.54(8) . . ?
N5 Ce1 N2 75.84(7) . . ?
N14 Ce1 N2 144.98(8) . . ?
O1 Ce1 N2 138.51(7) . . ?
N4 Ce1 N3 143.47(7) . . ?
N13 Ce1 N3 77.64(7) . . ?
N8 Ce1 N3 77.70(7) . . ?
N9 Ce1 N3 94.08(7) . . ?
N5 Ce1 N3 140.07(7) . . ?
N14 Ce1 N3 94.47(7) . . ?
O1 Ce1 N3 142.91(6) . . ?
N2 Ce1 N3 65.74(7) . . ?
N4 Ce1 N1 77.57(7) . . ?
N13 Ce1 N1 95.04(8) . . ?
N8 Ce1 N1 143.49(7) . . ?
N9 Ce1 N1 144.14(9) . . ?
N5 Ce1 N1 89.22(7) . . ?
N14 Ce1 N1 79.54(8) . . ?
O1 Ce1 N1 141.50(7) . . ?
N2 Ce1 N1 66.22(9) . . ?
N3 Ce1 N1 66.13(7) . . ?
C1A N1 C7 109.9(3) . . ?
C7 N1 C6 121.5(3) . . ?
C1A N1 C6A 113.7(4) . . ?
C7 N1 C6A 96.7(3) . . ?
C7 N1 C1 106.5(3) . . ?
C6 N1 C1 101.7(4) . . ?
C1A N1 Ce1 119.8(3) . . ?
C7 N1 Ce1 111.96(18) . . ?
C6 N1 Ce1 112.9(3) . . ?
C6A N1 Ce1 102.3(2) . . ?
C1 N1 Ce1 98.8(3) . . ?
C2 N2 C8 106.5(4) . . ?
C3A N2 C8 119.1(3) . . ?
C2 N2 C3 114.4(5) . . ?
C8 N2 C3 93.6(3) . . ?
C3A N2 C2A 105.2(4) . . ?
C8 N2 C2A 106.3(3) . . ?
C2 N2 Ce1 122.6(4) . . ?
C3A N2 Ce1 112.1(2) . . ?
C8 N2 Ce1 111.50(18) . . ?
C3 N2 Ce1 104.5(3) . . ?
C2A N2 Ce1 100.6(3) . . ?
C4 N3 C5 110.0(3) . . ?
C4 N3 C9 107.6(3) . . ?
C5 N3 C9 108.3(3) . . ?
C4 N3 Ce1 108.88(19) . . ?
C5 N3 Ce1 110.46(18) . . ?
C9 N3 Ce1 111.50(16) . . ?
C10 N4 N5 104.89(19) . . ?
C10 N4 Ce1 175.32(18) . . ?
N5 N4 Ce1 77.03(12) . . ?
N6 N5 N4 109.73(19) . . ?
N6 N5 Ce1 175.71(17) . . ?
N4 N5 Ce1 72.67(12) . . ?
N5 N6 N7 108.76(19) . . ?
C10 N7 N6 105.5(2) . . ?
C17 N8 N9 105.0(2) . . ?
C17 N8 Ce1 177.98(18) . . ?
N9 N8 Ce1 76.32(12) . . ?
N10 N9 N8 109.7(2) . . ?
N10 N9 Ce1 176.86(19) . . ?
N8 N9 Ce1 73.12(12) . . ?
N9 N10 N11 108.1(2) . . ?
C17 N11 N10 106.5(2) . . ?
N13 N12 C24 104.3(2) . . ?
N14 N13 N12 109.79(19) . . ?
N14 N13 Ce1 77.40(13) . . ?
N12 N13 Ce1 172.42(17) . . ?
N13 N14 N15 109.95(19) . . ?
N13 N14 Ce1 72.76(12) . . ?
N15 N14 Ce1 176.29(18) . . ?
N14 N15 C24 104.2(2) . . ?
C31 O1 C34 109.6(3) . . ?
C31 O1 Ce1 125.03(18) . . ?
C34 O1 Ce1 124.49(19) . . ?
C2 C1 N1 117.7(5) . . ?
N2 C2 C1 108.3(6) . . ?
C4 C3 N2 107.9(5) . . ?
C5 C6 N1 117.5(4) . . ?
N1 C1A C2A 110.0(4) . . ?
C1A C2A N2 116.5(4) . . ?
C4 C3A N2 119.6(4) . . ?
C5 C6A N1 109.8(3) . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.060



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
