# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_LH

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H25 N O2'
_chemical_formula_weight         251.36

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c     '
_symmetry_Int_Tables_number      14

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

_cell_length_a                   11.3920(7)
_cell_length_b                   10.5969(6)
_cell_length_c                   12.6402(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.990(3)
_cell_angle_gamma                90.00
_cell_volume                     1517.59(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15

_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            37357
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.54
_reflns_number_total             3488
_reflns_number_gt                3128
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.4896P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3488
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.33526(8) 0.40525(8) 0.36391(7) 0.01514(18) Uani 1 1 d . . .
C2 C 0.38540(8) 0.39923(9) 0.26694(7) 0.01657(19) Uani 1 1 d . . .
C3 C 0.35056(8) 0.30395(9) 0.19523(7) 0.01860(19) Uani 1 1 d . . .
H3 H 0.3831 0.2994 0.1309 0.025 Uiso 1 1 calc R . .
C4 C 0.26701(8) 0.21495(9) 0.21900(7) 0.01851(19) Uani 1 1 d . . .
H4 H 0.2442 0.1522 0.1697 0.025 Uiso 1 1 calc R . .
C5 C 0.21706(8) 0.21796(8) 0.31481(7) 0.01619(19) Uani 1 1 d . . .
C6 C 0.25392(8) 0.31424(8) 0.38650(7) 0.01594(18) Uani 1 1 d . . .
H6 H 0.2228 0.3173 0.4516 0.021 Uiso 1 1 calc R . .
C7 C 0.29960(8) 0.61953(9) 0.43582(8) 0.0199(2) Uani 1 1 d . . .
C8 C 0.17398(9) 0.59066(11) 0.46125(9) 0.0285(2) Uani 1 1 d . . .
H8a H 0.1364 0.5351 0.4080 0.043 Uiso 1 1 calc R . .
H8b H 0.1299 0.6678 0.4620 0.043 Uiso 1 1 calc R . .
H8c H 0.1768 0.5509 0.5297 0.043 Uiso 1 1 calc R . .
C9 C 0.35920(10) 0.71078(10) 0.51865(8) 0.0261(2) Uani 1 1 d . . .
H9a H 0.3589 0.6749 0.5883 0.039 Uiso 1 1 calc R . .
H9b H 0.3170 0.7893 0.5154 0.039 Uiso 1 1 calc R . .
H9c H 0.4391 0.7254 0.5042 0.039 Uiso 1 1 calc R . .
C10 C 0.29671(10) 0.67808(10) 0.32508(8) 0.0267(2) Uani 1 1 d . . .
H10a H 0.3759 0.6953 0.3096 0.040 Uiso 1 1 calc R . .
H10b H 0.2525 0.7553 0.3229 0.040 Uiso 1 1 calc R . .
H10c H 0.2600 0.6204 0.2732 0.040 Uiso 1 1 calc R . .
C11 C 0.50648(9) 0.49850(10) 0.14850(8) 0.0232(2) Uani 1 1 d . . .
H11a H 0.5508 0.4245 0.1342 0.035 Uiso 1 1 calc R . .
H11b H 0.5554 0.5719 0.1450 0.035 Uiso 1 1 calc R . .
H11c H 0.4390 0.5054 0.0966 0.035 Uiso 1 1 calc R . .
C12 C 0.12458(8) 0.12219(9) 0.34370(8) 0.0192(2) Uani 1 1 d . . .
C13 C 0.00899(9) 0.19181(10) 0.35676(10) 0.0314(3) Uani 1 1 d . . .
H13a H 0.0229 0.2550 0.4111 0.047 Uiso 1 1 calc R . .
H13b H -0.0487 0.1327 0.3767 0.047 Uiso 1 1 calc R . .
H13c H -0.0196 0.2313 0.2907 0.047 Uiso 1 1 calc R . .
C14 C 0.16807(10) 0.05522(10) 0.44804(9) 0.0282(2) Uani 1 1 d . . .
H14a H 0.2428 0.0159 0.4412 0.042 Uiso 1 1 calc R . .
H14b H 0.1118 -0.0078 0.4634 0.042 Uiso 1 1 calc R . .
H14c H 0.1769 0.1157 0.5048 0.042 Uiso 1 1 calc R . .
C15 C 0.09980(11) 0.02130(10) 0.25761(9) 0.0312(2) Uani 1 1 d . . .
H15a H 0.0706 0.0608 0.1917 0.047 Uiso 1 1 calc R . .
H15b H 0.0419 -0.0368 0.2786 0.047 Uiso 1 1 calc R . .
H15c H 0.1714 -0.0234 0.2485 0.047 Uiso 1 1 calc R . .
N1 N 0.37617(7) 0.50320(7) 0.43864(6) 0.01537(17) Uani 1 1 d . . .
O1 O 0.37690(6) 0.44951(6) 0.54423(5) 0.01798(15) Uani 1 1 d . . .
H1 H 0.4439 0.4530 0.5749 0.027 Uiso 1 1 calc R . .
O2 O 0.46837(6) 0.48918(7) 0.25153(5) 0.02082(16) Uani 1 1 d . . .


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 C6 1.3876(12) . ?
C1 C2 1.4067(12) . ?
C1 N1 1.4473(11) . ?
C2 O2 1.3705(11) . ?
C2 C3 1.3869(13) . ?
C3 C4 1.3947(13) . ?
C4 C5 1.3912(13) . ?
C5 C6 1.3996(12) . ?
C5 C12 1.5341(12) . ?
C7 N1 1.5084(12) . ?
C7 C10 1.5283(14) . ?
C7 C8 1.5300(14) . ?
C7 C9 1.5310(13) . ?
C11 O2 1.4186(11) . ?
C12 C15 1.5306(14) . ?
C12 C13 1.5332(14) . ?
C12 C14 1.5336(14) . ?
N1 O1 1.4501(9) . ?

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
C6 C1 C2 119.23(8) . . ?
C6 C1 N1 122.73(8) . . ?
C2 C1 N1 117.96(8) . . ?
O2 C2 C3 124.61(8) . . ?
O2 C2 C1 116.17(8) . . ?
C3 C2 C1 119.20(8) . . ?
C2 C3 C4 120.45(8) . . ?
C5 C4 C3 121.49(8) . . ?
C4 C5 C6 117.25(8) . . ?
C4 C5 C12 123.06(8) . . ?
C6 C5 C12 119.68(8) . . ?
C1 C6 C5 122.36(8) . . ?
N1 C7 C10 108.09(8) . . ?
N1 C7 C8 112.51(8) . . ?
C10 C7 C8 110.02(9) . . ?
N1 C7 C9 106.61(7) . . ?
C10 C7 C9 109.61(8) . . ?
C8 C7 C9 109.90(8) . . ?
C15 C12 C13 108.41(9) . . ?
C15 C12 C14 107.89(8) . . ?
C13 C12 C14 109.52(9) . . ?
C15 C12 C5 111.91(8) . . ?
C13 C12 C5 109.04(8) . . ?
C14 C12 C5 110.03(8) . . ?
C1 N1 O1 106.85(6) . . ?
C1 N1 C7 115.13(7) . . ?
O1 N1 C7 106.86(7) . . ?
C2 O2 C11 117.42(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.82 2.13 2.8432(10) 146.0 3_666
O1 H1 O2 0.82 2.39 3.0404(9) 136.4 3_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.036
_database_code_depnum_ccdc_archive 'CCDC 983191'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_1

_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H96 Ce N4 O8'
_chemical_formula_weight         1141.53

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'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P -4 21 c     '
_symmetry_Int_Tables_number      114

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

_cell_length_a                   16.9469(14)
_cell_length_b                   16.9469(14)
_cell_length_c                   10.7840(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3097.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05

_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_absorpt_correction_T_min  0.6337
_exptl_absorpt_correction_T_max  0.7456
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            65612
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3522
_reflns_number_gt                2587
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+4.6274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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 H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_number_reflns         3522
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 1.0000 0.0000 1.0000 0.01909(11) Uani 1 4 d S . .
O1 O 0.90080(15) 0.08355(15) 0.9847(8) 0.0357(14) Uani 1 1 d . . .
O2 O 1.0664(2) 0.17052(19) 0.7446(4) 0.0475(9) Uani 1 1 d . . .
N1 N 0.9376(2) 0.1092(2) 0.8690(4) 0.0340(9) Uani 1 1 d . . .
C1 C 0.9622(3) 0.1911(2) 0.8876(5) 0.0382(12) Uani 1 1 d . . .
C2 C 0.9249(3) 0.2380(2) 0.9764(7) 0.0514(18) Uani 1 1 d . . .
H2 H 0.8823 0.2175 1.0202 0.068 Uiso 1 1 calc R . .
C3 C 0.9500(2) 0.3152(2) 1.0013(8) 0.0549(14) Uani 1 1 d . . .
C4 C 1.0130(3) 0.3439(3) 0.9309(6) 0.0606(18) Uani 1 1 d . . .
H4 H 1.0291 0.3959 0.9420 0.081 Uiso 1 1 calc R . .
C5 C 1.0519(3) 0.2976(3) 0.8453(6) 0.0543(16) Uani 1 1 d . . .
H5 H 1.0948 0.3181 0.8021 0.072 Uiso 1 1 calc R . .
C6 C 1.0275(3) 0.2201(3) 0.8230(6) 0.0411(12) Uani 1 1 d . . .
C7 C 1.1308(3) 0.2006(4) 0.6763(6) 0.0539(14) Uani 1 1 d . . .
H7a H 1.1133 0.2436 0.6255 0.081 Uiso 1 1 calc R . .
H7b H 1.1521 0.1597 0.6246 0.081 Uiso 1 1 calc R . .
H7c H 1.1708 0.2188 0.7325 0.081 Uiso 1 1 calc R . .
C8 C 0.9131(3) 0.3672(3) 1.1005(7) 0.0630(19) Uani 1 1 d . . .
C9 C 0.8744(4) 0.4401(3) 1.0394(8) 0.079(3) Uani 1 1 d . . .
H9a H 0.9144 0.4719 1.0009 0.119 Uiso 1 1 calc R . .
H9b H 0.8477 0.4706 1.1016 0.119 Uiso 1 1 calc R . .
H9c H 0.8372 0.4231 0.9779 0.119 Uiso 1 1 calc R . .
C10 C 0.9759(4) 0.3935(3) 1.1929(7) 0.076(2) Uani 1 1 d . . .
H10a H 0.9985 0.3481 1.2324 0.114 Uiso 1 1 calc R . .
H10b H 0.9522 0.4270 1.2544 0.114 Uiso 1 1 calc R . .
H10c H 1.0164 0.4222 1.1500 0.114 Uiso 1 1 calc R . .
C11 C 0.8483(4) 0.3236(3) 1.1735(8) 0.084(3) Uani 1 1 d . . .
H11a H 0.8058 0.3102 1.1187 0.126 Uiso 1 1 calc R . .
H11b H 0.8290 0.3571 1.2386 0.126 Uiso 1 1 calc R . .
H11c H 0.8698 0.2763 1.2090 0.126 Uiso 1 1 calc R . .
C12 C 0.8783(3) 0.0968(3) 0.7628(7) 0.0524(15) Uani 1 1 d . . .
C13 C 0.9106(5) 0.1291(5) 0.6430(6) 0.076(2) Uani 1 1 d . . .
H13a H 0.9206 0.1846 0.6520 0.113 Uiso 1 1 calc R . .
H13b H 0.8730 0.1208 0.5778 0.113 Uiso 1 1 calc R . .
H13c H 0.9590 0.1024 0.6229 0.113 Uiso 1 1 calc R . .
C14 C 0.8677(3) 0.0076(3) 0.7500(6) 0.0536(13) Uani 1 1 d . . .
H14a H 0.8306 -0.0033 0.6850 0.080 Uiso 1 1 calc R . .
H14b H 0.8484 -0.0136 0.8267 0.080 Uiso 1 1 calc R . .
H14c H 0.9176 -0.0162 0.7303 0.080 Uiso 1 1 calc R . .
C15 C 0.7990(3) 0.1351(3) 0.7977(7) 0.065(2) Uani 1 1 d . . .
H15a H 0.8064 0.1907 0.8096 0.098 Uiso 1 1 calc R . .
H15b H 0.7796 0.1119 0.8730 0.098 Uiso 1 1 calc R . .
H15c H 0.7616 0.1265 0.7323 0.098 Uiso 1 1 calc R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.204(3) 4_647 ?
Ce1 O1 2.204(3) 2_667 ?
Ce1 O1 2.204(3) . ?
Ce1 O1 2.204(3) 3_755 ?
Ce1 N1 2.557(4) 2_667 ?
Ce1 N1 2.557(4) 4_647 ?
Ce1 N1 2.557(4) 3_755 ?
Ce1 N1 2.557(4) . ?
O1 N1 1.461(9) . ?
O2 C6 1.362(6) . ?
O2 C7 1.412(6) . ?
N1 C1 1.463(5) . ?
N1 C12 1.539(7) . ?
C1 C2 1.396(8) . ?
C1 C6 1.397(7) . ?
C2 C3 1.401(6) . ?
C3 C4 1.398(8) . ?
C3 C8 1.520(8) . ?
C4 C5 1.380(8) . ?
C5 C6 1.399(7) . ?
C8 C10 1.525(10) . ?
C8 C11 1.539(8) . ?
C8 C9 1.547(8) . ?
C12 C13 1.506(10) . ?
C12 C14 1.528(8) . ?
C12 C15 1.538(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
O1 Ce1 O1 171.4(5) 4_647 2_667 ?
O1 Ce1 O1 90.32(4) 4_647 . ?
O1 Ce1 O1 90.32(3) 2_667 . ?
O1 Ce1 O1 90.32(3) 4_647 3_755 ?
O1 Ce1 O1 90.32(4) 2_667 3_755 ?
O1 Ce1 O1 171.4(5) . 3_755 ?
O1 Ce1 N1 137.7(2) 4_647 2_667 ?
O1 Ce1 N1 34.7(2) 2_667 2_667 ?
O1 Ce1 N1 109.13(15) . 2_667 ?
O1 Ce1 N1 75.81(18) 3_755 2_667 ?
O1 Ce1 N1 34.7(2) 4_647 4_647 ?
O1 Ce1 N1 137.7(2) 2_667 4_647 ?
O1 Ce1 N1 75.81(18) . 4_647 ?
O1 Ce1 N1 109.13(15) 3_755 4_647 ?
N1 Ce1 N1 112.94(19) 2_667 4_647 ?
O1 Ce1 N1 75.81(18) 4_647 3_755 ?
O1 Ce1 N1 109.13(15) 2_667 3_755 ?
O1 Ce1 N1 137.7(2) . 3_755 ?
O1 Ce1 N1 34.7(2) 3_755 3_755 ?
N1 Ce1 N1 107.76(9) 2_667 3_755 ?
N1 Ce1 N1 107.76(9) 4_647 3_755 ?
O1 Ce1 N1 109.13(15) 4_647 . ?
O1 Ce1 N1 75.81(18) 2_667 . ?
O1 Ce1 N1 34.7(2) . . ?
O1 Ce1 N1 137.7(2) 3_755 . ?
N1 Ce1 N1 107.76(9) 2_667 . ?
N1 Ce1 N1 107.76(9) 4_647 . ?
N1 Ce1 N1 112.94(19) 3_755 . ?
N1 O1 Ce1 86.0(2) . . ?
C6 O2 C7 118.4(4) . . ?
O1 N1 C1 106.7(4) . . ?
O1 N1 C12 108.4(4) . . ?
C1 N1 C12 114.7(4) . . ?
O1 N1 Ce1 59.30(16) . . ?
C1 N1 Ce1 119.6(3) . . ?
C12 N1 Ce1 125.6(3) . . ?
C2 C1 C6 120.0(4) . . ?
C2 C1 N1 120.4(4) . . ?
C6 C1 N1 119.4(4) . . ?
C1 C2 C3 121.8(5) . . ?
C2 C3 C4 116.9(6) . . ?
C2 C3 C8 123.4(5) . . ?
C4 C3 C8 119.7(4) . . ?
C5 C4 C3 122.1(5) . . ?
C4 C5 C6 120.5(5) . . ?
O2 C6 C1 118.4(4) . . ?
O2 C6 C5 122.9(5) . . ?
C1 C6 C5 118.6(5) . . ?
C3 C8 C10 110.0(4) . . ?
C3 C8 C11 112.1(4) . . ?
C10 C8 C11 107.7(6) . . ?
C3 C8 C9 109.7(6) . . ?
C10 C8 C9 109.8(5) . . ?
C11 C8 C9 107.4(5) . . ?
C13 C12 C14 108.9(6) . . ?
C13 C12 C15 112.0(5) . . ?
C14 C12 C15 109.7(5) . . ?
C13 C12 N1 110.5(5) . . ?
C14 C12 N1 106.2(4) . . ?
C15 C12 N1 109.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.522
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.090
#==END
_database_code_depnum_ccdc_archive 'CCDC 983192'
