# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_CStructuresstructuresNdBPDApracticendbpda
_database_code_depnum_ccdc_archive 'CCDC 2211390'
loop_
_audit_author_name
_audit_author_address
'Maureen Gumbo'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        '[Nd(bpdc)3/2(DMF)2(H2O)2]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Nd N5 O10'
_chemical_formula_weight         684.41
_atom_type_scat_source           C
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       The
_space_group_symop_operation_xyz 'x, y, z'
_cell_length_a                   10.0085(4)
_cell_length_b                   11.2398(4)
_cell_length_c                   13.5602(6)
_cell_angle_alpha                68.4370(10)
_cell_angle_beta                 86.0630(10)
_cell_angle_gamma                74.5010(10)
_cell_volume                     1366.34(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.5125
_cell_measurement_theta_max      28.33
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             686
_exptl_transmission_factor_min   0.856
_exptl_transmission_factor_max   0.937
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6988
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91413
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.018
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6808
_reflns_number_gt                6452
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          Reflections
_reflns_Friedel_fraction         is
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0218P)²+3.8027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0049(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6808
_refine_ls_number_parameters     368
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_atom_site_disorder_group        La01
_atom_site_aniso_U_12            La01
_geom_special_details            All
_geom_bond_publ_flag             La01
_geom_angle_publ_flag            O1A
_geom_torsion_publ_flag          La01
_refine_diff_density_max         1.195
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.101








####################################################################### 
# 
# 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_CSTRUCTJMS7CEcebpda
_database_code_depnum_ccdc_archive 'CCDC 2211391'
loop_
_audit_author_name
_audit_author_address
'Maureen Gumbo'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2022-10-05 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H29 Ce N5 O10'
_chemical_formula_weight         684.62

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

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

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

_cell_length_a                   10.0554(4)
_cell_length_b                   11.1554(4)
_cell_length_c                   13.6202(5)
_cell_angle_alpha                68.7120(10)
_cell_angle_beta                 86.0230(10)
_cell_angle_gamma                74.3420(10)
_cell_volume                     1370.03(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    97080
_cell_measurement_theta_min      2.5124
_cell_measurement_theta_max      28.33

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   0.856
_exptl_transmission_factor_max   0.937
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.725
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96280
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.031
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6850
_reflns_number_gt                6167
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0156P)²+2.7337P] 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         6850
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0581
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Ce01 Ce 0.76217(2) 0.46734(2) 0.49666(2) 0.01043(4) Uani 1 1 d . . . . .
O2B O 1.09239(18) 0.55091(18) 0.65518(13) 0.0150(4) Uani 1 1 d . . . . .
O1B O 0.91065(18) 0.49913(18) 0.61189(14) 0.0151(4) Uani 1 1 d . . . . .
O1E O 0.96060(18) 0.26131(17) 0.56835(14) 0.0161(4) Uani 1 1 d . . . . .
H1E1 H 0.972031 0.189435 0.544098 0.019 Uiso 1 1 calc R U . . .
H1E2 H 1.023791 0.255715 0.619555 0.019 Uiso 1 1 calc R U . . .
O1C O 0.70503(19) 0.29567(18) 0.43698(15) 0.0187(4) Uani 1 1 d . . . . .
O18A O 0.20488(17) 1.30878(17) -0.39191(14) 0.0150(4) Uani 1 1 d . . . . .
O2A O 0.33993(17) 0.65712(17) 0.34057(14) 0.0154(4) Uani 1 1 d . . . . .
O1D O 0.59259(18) 0.64585(17) 0.55554(14) 0.0156(4) Uani 1 1 d . . . . .
H1D1 H 0.507951 0.695769 0.517127 0.019 Uiso 1 1 calc R U . . .
H1D2 H 0.614762 0.661676 0.615643 0.019 Uiso 1 1 calc R U . . .
O17A O 0.40295(19) 1.15061(19) -0.37250(15) 0.0212(4) Uani 1 1 d . . . . .
O1A O 0.56569(18) 0.56457(17) 0.37518(14) 0.0156(4) Uani 1 1 d . . . . .
O1F O 1.1013(2) 0.0985(2) 0.46713(18) 0.0285(5) Uani 1 1 d . . . . .
N7A N 0.5497(2) 0.8199(2) -0.01336(17) 0.0173(4) Uani 1 1 d . . . . .
N3C N 0.7659(2) 0.2250(2) 0.29829(19) 0.0219(5) Uani 1 1 d . . . . .
N3F N 1.2662(2) 0.1078(2) 0.3429(2) 0.0243(5) Uani 1 1 d . . . . .
N15A N 0.1913(2) 0.9994(2) -0.01852(18) 0.0208(5) Uani 1 1 d . . . . .
C3B C 0.9814(2) 0.5170(2) 0.67547(19) 0.0119(5) Uani 1 1 d . . . . .
N7B N 0.8519(2) 0.4397(2) 0.99516(18) 0.0213(5) Uani 1 1 d . . . . .
C4A C 0.9315(3) 0.4939(2) 0.78613(19) 0.0137(5) Uani 1 1 d . . . . .
C9A C 0.3916(2) 0.8017(2) 0.12937(19) 0.0135(5) Uani 1 1 d . . . . .
H9A H 0.301397 0.829874 0.152804 0.016 Uiso 1 1 calc R U . . .
C3A C 0.4643(2) 0.6381(2) 0.31363(19) 0.0118(5) Uani 1 1 d . . . . .
C2C C 0.7813(3) 0.2198(3) 0.3952(2) 0.0212(6) Uani 1 1 d . . . . .
H2C H 0.856748 0.152722 0.436926 0.025 Uiso 1 1 calc R U . . .
C16A C 0.2922(3) 1.2002(2) -0.3387(2) 0.0149(5) Uani 1 1 d . . . . .
C1 C 0.4937(2) 0.7037(2) 0.19954(19) 0.0124(5) Uani 1 1 d . . . . .
C9B C 1.0036(3) 0.5177(2) 0.85702(19) 0.0138(5) Uani 1 1 d . . . . .
H9B H 1.081084 0.553300 0.835137 0.017 Uiso 1 1 calc R U . . .
C2F C 1.1916(3) 0.1482(3) 0.4149(2) 0.0230(6) Uani 1 1 d . . . . .
H2F H 1.208908 0.221197 0.427366 0.028 Uiso 1 1 calc R U . . .
C12A C 0.2554(3) 1.1297(2) -0.2269(2) 0.0139(5) Uani 1 1 d . . . . .
C5A C 0.6246(3) 0.6659(3) 0.1617(2) 0.0154(5) Uani 1 1 d . . . . .
H5A H 0.697481 0.600785 0.207628 0.018 Uiso 1 1 calc R U . . .
C8A C 0.4236(3) 0.8580(2) 0.0240(2) 0.0144(5) Uani 1 1 d . . . . .
C13A C 0.1233(3) 1.1649(3) -0.1907(2) 0.0166(5) Uani 1 1 d . . . . .
H13A H 0.052694 1.234244 -0.236160 0.020 Uiso 1 1 calc R U . . .
C6A C 0.6460(3) 0.7257(3) 0.0552(2) 0.0170(5) Uani 1 1 d . . . . .
H6A H 0.734840 0.697837 0.029612 0.020 Uiso 1 1 calc R U . . .
C11A C 0.3551(3) 1.0280(2) -0.1567(2) 0.0143(5) Uani 1 1 d . . . . .
H11A H 0.446398 1.001204 -0.178867 0.017 Uiso 1 1 calc R U . . .
C5F C 1.3739(3) 0.1709(3) 0.2887(3) 0.0316(7) Uani 1 1 d . . . . .
H5F1 H 1.370661 0.247931 0.308248 0.047 Uiso 1 1 calc R U . . .
H5F2 H 1.358695 0.200522 0.212273 0.047 Uiso 1 1 calc R U . . .
H5F3 H 1.464558 0.106606 0.309157 0.047 Uiso 1 1 calc R U . . .
C10A C 0.3195(3) 0.9661(3) -0.0537(2) 0.0150(5) Uani 1 1 d . . . . .
C5B C 0.8168(3) 0.4436(3) 0.8209(2) 0.0203(6) Uani 1 1 d . . . . .
H5B H 0.764277 0.427040 0.774253 0.024 Uiso 1 1 calc R U . . .
C8B C 0.9616(3) 0.4890(3) 0.9605(2) 0.0157(5) Uani 1 1 d . . . . .
C4C C 0.6554(3) 0.3233(3) 0.2261(2) 0.0270(6) Uani 1 1 d . . . . .
H4C1 H 0.596051 0.378869 0.262116 0.040 Uiso 1 1 calc R U . . .
H4C2 H 0.600366 0.277660 0.202775 0.040 Uiso 1 1 calc R U . . .
H4C3 H 0.695153 0.379688 0.164853 0.040 Uiso 1 1 calc R U . . .
C4F C 1.2525(3) -0.0054(3) 0.3189(3) 0.0299(7) Uani 1 1 d . . . . .
H4F1 H 1.178408 -0.040128 0.360149 0.045 Uiso 1 1 calc R U . . .
H4F2 H 1.339692 -0.075497 0.336809 0.045 Uiso 1 1 calc R U . . .
H4F3 H 1.230212 0.023134 0.243558 0.045 Uiso 1 1 calc R U . . .
C14A C 0.0966(3) 1.0966(3) -0.0869(2) 0.0213(6) Uani 1 1 d . . . . .
H14A H 0.005578 1.120509 -0.063189 0.026 Uiso 1 1 calc R U . . .
C6B C 0.7814(3) 0.4186(3) 0.9255(2) 0.0252(6) Uani 1 1 d . . . . .
C5C C 0.8661(3) 0.1362(3) 0.2558(3) 0.0353(8) Uani 1 1 d . . . . .
H5C1 H 0.917810 0.188097 0.200745 0.053 Uiso 1 1 calc R U . . .
H5C2 H 0.817588 0.091656 0.225605 0.053 Uiso 1 1 calc R U . . .
H5C3 H 0.930299 0.069103 0.312393 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce01 O1A 2.4105(17) . ?
Ce01 O1B 2.4153(17) . ?
Ce01 O2A 2.4730(17) 2_666 ?
Ce01 O18A 2.4853(17) 2_675 ?
Ce01 O2B 2.4865(17) 2_766 ?
Ce01 O1E 2.5264(17) . ?
Ce01 O1C 2.5391(18) . ?
Ce01 O1D 2.5794(17) . ?
O2B C3B 1.255(3) . ?
O1B C3B 1.258(3) . ?
O1E H1E1 0.9500 . ?
O1E H1E2 0.9500 . ?
O1C C2C 1.252(3) . ?
O18A C16A 1.280(3) . ?
O2A C3A 1.262(3) . ?
O1D H1D1 0.9500 . ?
O1D H1D2 0.9500 . ?
O17A C16A 1.241(3) . ?
O1A C3A 1.259(3) . ?
O1F C2F 1.239(3) . ?
N7A C6A 1.333(3) . ?
N7A C8A 1.350(3) . ?
N3C C2C 1.318(4) . ?
N3C C4C 1.454(4) . ?
N3C C5C 1.459(4) . ?
N3F C2F 1.329(4) . ?
N3F C4F 1.456(4) . ?
N3F C5F 1.462(4) . ?
N15A C14A 1.335(3) . ?
N15A C10A 1.348(3) . ?
C3B C4A 1.507(3) . ?
N7B C6B 1.342(3) . ?
N7B C8B 1.345(3) . ?
C4A C9B 1.384(3) . ?
C4A C5B 1.397(4) . ?
C9A C1 1.391(3) . ?
C9A C8A 1.396(3) . ?
C9A H9A 0.9500 . ?
C3A C1 1.505(3) . ?
C2C H2C 0.9500 . ?
C16A C12A 1.511(3) . ?
C1 C5A 1.393(3) . ?
C9B C8B 1.390(3) . ?
C9B H9B 0.9500 . ?
C2F H2F 0.9500 . ?
C12A C13A 1.389(3) . ?
C12A C11A 1.392(3) . ?
C5A C6A 1.388(4) . ?
C5A H5A 0.9500 . ?
C8A C10A 1.488(3) . ?
C13A C14A 1.388(4) . ?
C13A H13A 0.9500 . ?
C6A H6A 0.9500 . ?
C11A C10A 1.390(3) . ?
C11A H11A 0.9500 . ?
C5F H5F1 0.9800 . ?
C5F H5F2 0.9800 . ?
C5F H5F3 0.9800 . ?
C5B C6B 1.389(4) . ?
C5B H5B 0.9500 . ?
C8B C8B 1.490(5) 2_767 ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C4F H4F1 0.9800 . ?
C4F H4F2 0.9800 . ?
C4F H4F3 0.9800 . ?
C14A H14A 0.9500 . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A Ce01 O1B 147.23(6) . . ?
O1A Ce01 O2A 101.46(6) . 2_666 ?
O1B Ce01 O2A 86.08(6) . 2_666 ?
O1A Ce01 O18A 77.71(6) . 2_675 ?
O1B Ce01 O18A 77.42(6) . 2_675 ?
O2A Ce01 O18A 142.95(6) 2_666 2_675 ?
O1A Ce01 O2B 87.40(6) . 2_766 ?
O1B Ce01 O2B 104.60(6) . 2_766 ?
O2A Ce01 O2B 145.12(6) 2_666 2_766 ?
O18A Ce01 O2B 71.78(6) 2_675 2_766 ?
O1A Ce01 O1E 142.61(6) . . ?
O1B Ce01 O1E 69.91(6) . . ?
O2A Ce01 O1E 79.94(6) 2_666 . ?
O18A Ce01 O1E 123.13(6) 2_675 . ?
O2B Ce01 O1E 73.19(6) 2_766 . ?
O1A Ce01 O1C 68.30(6) . . ?
O1B Ce01 O1C 144.33(6) . . ?
O2A Ce01 O1C 80.55(6) 2_666 . ?
O18A Ce01 O1C 130.27(6) 2_675 . ?
O2B Ce01 O1C 71.49(6) 2_766 . ?
O1E Ce01 O1C 75.24(6) . . ?
O1A Ce01 O1D 72.73(6) . . ?
O1B Ce01 O1D 78.96(6) . . ?
O2A Ce01 O1D 74.26(6) 2_666 . ?
O18A Ce01 O1D 70.16(6) 2_675 . ?
O2B Ce01 O1D 139.91(6) 2_766 . ?
O1E Ce01 O1D 140.58(6) . . ?
O1C Ce01 O1D 127.58(6) . . ?
C3B O2B Ce01 124.40(15) . 2_766 ?
C3B O1B Ce01 176.31(16) . . ?
Ce01 O1E H1E1 120.0 . . ?
Ce01 O1E H1E2 120.0 . . ?
H1E1 O1E H1E2 120.0 . . ?
C2C O1C Ce01 129.04(17) . . ?
C16A O18A Ce01 130.58(15) . 2_675 ?
C3A O2A Ce01 129.38(15) . 2_666 ?
Ce01 O1D H1D1 120.0 . . ?
Ce01 O1D H1D2 120.0 . . ?
H1D1 O1D H1D2 120.0 . . ?
C3A O1A Ce01 167.78(16) . . ?
C6A N7A C8A 117.3(2) . . ?
C2C N3C C4C 122.7(2) . . ?
C2C N3C C5C 120.8(3) . . ?
C4C N3C C5C 116.4(2) . . ?
C2F N3F C4F 122.7(3) . . ?
C2F N3F C5F 120.5(2) . . ?
C4F N3F C5F 116.7(2) . . ?
C14A N15A C10A 117.3(2) . . ?
O2B C3B O1B 125.4(2) . . ?
O2B C3B C4A 116.5(2) . . ?
O1B C3B C4A 118.1(2) . . ?
C6B N7B C8B 117.6(2) . . ?
C9B C4A C5B 118.6(2) . . ?
C9B C4A C3B 119.7(2) . . ?
C5B C4A C3B 121.7(2) . . ?
C1 C9A C8A 119.0(2) . . ?
C1 C9A H9A 120.5 . . ?
C8A C9A H9A 120.5 . . ?
O1A C3A O2A 124.4(2) . . ?
O1A C3A C1 117.4(2) . . ?
O2A C3A C1 118.1(2) . . ?
O1C C2C N3C 125.6(3) . . ?
O1C C2C H2C 117.2 . . ?
N3C C2C H2C 117.2 . . ?
O17A C16A O18A 124.7(2) . . ?
O17A C16A C12A 118.8(2) . . ?
O18A C16A C12A 116.5(2) . . ?
C9A C1 C5A 118.5(2) . . ?
C9A C1 C3A 121.2(2) . . ?
C5A C1 C3A 120.3(2) . . ?
C4A C9B C8B 119.4(2) . . ?
C4A C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
O1F C2F N3F 125.2(3) . . ?
O1F C2F H2F 117.4 . . ?
N3F C2F H2F 117.4 . . ?
C13A C12A C11A 118.2(2) . . ?
C13A C12A C16A 121.5(2) . . ?
C11A C12A C16A 120.3(2) . . ?
C6A C5A C1 118.4(2) . . ?
C6A C5A H5A 120.8 . . ?
C1 C5A H5A 120.8 . . ?
N7A C8A C9A 122.7(2) . . ?
N7A C8A C10A 116.1(2) . . ?
C9A C8A C10A 121.2(2) . . ?
C14A C13A C12A 118.7(2) . . ?
C14A C13A H13A 120.7 . . ?
C12A C13A H13A 120.7 . . ?
N7A C6A C5A 124.1(2) . . ?
N7A C6A H6A 117.9 . . ?
C5A C6A H6A 117.9 . . ?
C10A C11A C12A 119.2(2) . . ?
C10A C11A H11A 120.4 . . ?
C12A C11A H11A 120.4 . . ?
N3F C5F H5F1 109.5 . . ?
N3F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
N3F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
N15A C10A C11A 122.7(2) . . ?
N15A C10A C8A 116.5(2) . . ?
C11A C10A C8A 120.8(2) . . ?
C6B C5B C4A 118.3(2) . . ?
C6B C5B H5B 120.8 . . ?
C4A C5B H5B 120.8 . . ?
N7B C8B C9B 122.6(2) . . ?
N7B C8B C8B 116.6(3) . 2_767 ?
C9B C8B C8B 120.8(3) . 2_767 ?
N3C C4C H4C1 109.5 . . ?
N3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
N3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
N3F C4F H4F1 109.5 . . ?
N3F C4F H4F2 109.5 . . ?
H4F1 C4F H4F2 109.5 . . ?
N3F C4F H4F3 109.5 . . ?
H4F1 C4F H4F3 109.5 . . ?
H4F2 C4F H4F3 109.5 . . ?
N15A C14A C13A 123.8(2) . . ?
N15A C14A H14A 118.1 . . ?
C13A C14A H14A 118.1 . . ?
N7B C6B C5B 123.5(3) . . ?
N3C C5C H5C1 109.5 . . ?
N3C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
N3C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?

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
Ce01 O2B C3B O1B -17.7(3) 2_766 . . . ?
Ce01 O2B C3B C4A 161.23(15) 2_766 . . . ?
O2B C3B C4A C9B 3.6(3) . . . . ?
O1B C3B C4A C9B -177.4(2) . . . . ?
O2B C3B C4A C5B -173.8(2) . . . . ?
O1B C3B C4A C5B 5.2(4) . . . . ?
Ce01 O1A C3A O2A -94.7(8) . . . . ?
Ce01 O1A C3A C1 87.6(8) . . . . ?
Ce01 O2A C3A O1A -13.9(4) 2_666 . . . ?
Ce01 O2A C3A C1 163.83(15) 2_666 . . . ?
Ce01 O1C C2C N3C -113.9(3) . . . . ?
C4C N3C C2C O1C 0.4(4) . . . . ?
C5C N3C C2C O1C 176.4(3) . . . . ?
Ce01 O18A C16A O17A -50.2(4) 2_675 . . . ?
Ce01 O18A C16A C12A 129.63(19) 2_675 . . . ?
C8A C9A C1 C5A 0.3(4) . . . . ?
C8A C9A C1 C3A -179.1(2) . . . . ?
O1A C3A C1 C9A -170.2(2) . . . . ?
O2A C3A C1 C9A 11.9(3) . . . . ?
O1A C3A C1 C5A 10.5(3) . . . . ?
O2A C3A C1 C5A -167.4(2) . . . . ?
C5B C4A C9B C8B 1.1(4) . . . . ?
C3B C4A C9B C8B -176.4(2) . . . . ?
C4F N3F C2F O1F -2.0(5) . . . . ?
C5F N3F C2F O1F -177.7(3) . . . . ?
O17A C16A C12A C13A -167.5(2) . . . . ?
O18A C16A C12A C13A 12.7(4) . . . . ?
O17A C16A C12A C11A 13.4(4) . . . . ?
O18A C16A C12A C11A -166.4(2) . . . . ?
C9A C1 C5A C6A -1.5(4) . . . . ?
C3A C1 C5A C6A 177.9(2) . . . . ?
C6A N7A C8A C9A -0.9(4) . . . . ?
C6A N7A C8A C10A 178.2(2) . . . . ?
C1 C9A C8A N7A 1.0(4) . . . . ?
C1 C9A C8A C10A -178.1(2) . . . . ?
C11A C12A C13A C14A -0.5(4) . . . . ?
C16A C12A C13A C14A -179.6(2) . . . . ?
C8A N7A C6A C5A -0.4(4) . . . . ?
C1 C5A C6A N7A 1.6(4) . . . . ?
C13A C12A C11A C10A -0.3(4) . . . . ?
C16A C12A C11A C10A 178.9(2) . . . . ?
C14A N15A C10A C11A -0.3(4) . . . . ?
C14A N15A C10A C8A 179.7(2) . . . . ?
C12A C11A C10A N15A 0.7(4) . . . . ?
C12A C11A C10A C8A -179.3(2) . . . . ?
N7A C8A C10A N15A 176.3(2) . . . . ?
C9A C8A C10A N15A -4.5(4) . . . . ?
N7A C8A C10A C11A -3.7(4) . . . . ?
C9A C8A C10A C11A 175.5(2) . . . . ?
C9B C4A C5B C6B -0.7(4) . . . . ?
C3B C4A C5B C6B 176.7(3) . . . . ?
C6B N7B C8B C9B -0.2(4) . . . . ?
C6B N7B C8B C8B -179.7(3) . . . 2_767 ?
C4A C9B C8B N7B -0.6(4) . . . . ?
C4A C9B C8B C8B 178.8(3) . . . 2_767 ?
C10A N15A C14A C13A -0.5(4) . . . . ?
C12A C13A C14A N15A 0.9(4) . . . . ?
C8B N7B C6B C5B 0.6(5) . . . . ?
C4A C5B C6B N7B -0.2(5) . . . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.106

