# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_c2c

_audit_creation_date             2013-09-04T09:37:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 Ce2 N2 O15, C3 H7 N O'
_chemical_formula_sum            'C45 H41 Ce2 N3 O16'
_chemical_formula_weight         1160.05
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.4818(14)
_cell_length_b                   21.763(3)
_cell_length_c                   16.509(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.577(5)
_cell_angle_gamma                90
_cell_volume                     4359.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3643
_cell_measurement_theta_min      2.5031
_cell_measurement_theta_max      25.3667
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        (SADABS- Sheldrick, 2003)
Comment on transmission values: The program SADABS (v2.06) outputs
the ratio of minimum to maximum apparent transmission (0.692538).
We have set T(max) to the expected value, i.e. exp(-r_min*mu) and we
calculate T(min) from the minimum to maximum apparent transmission
given by SADABS.
;
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_T_max  0.9378

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.723292E-1
_diffrn_orient_matrix_ub_12      0.517683E-1
_diffrn_orient_matrix_ub_13      0.453851E-1
_diffrn_orient_matrix_ub_21      -0.38905E-1
_diffrn_orient_matrix_ub_22      -0.527401E-1
_diffrn_orient_matrix_ub_23      -0.114976E-2
_diffrn_orient_matrix_ub_31      0.466904E-1
_diffrn_orient_matrix_ub_32      -0.546429E-1
_diffrn_orient_matrix_ub_33      0.426948E-1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.1359
_diffrn_reflns_number            13862
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.5
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_reflns_number_total             3932
_reflns_number_gt                2478
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V7.34A integration software'
_computing_data_reduction        'SAINT V7.34A integration software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
All non-hydrogen atoms were refined anisotropically except that the O(22) atom
of the carboxylate group of one of the NDC ligand. The attempt to perform the
anisotropic refinement of the O(22) atom is unsuccessful which may be
attributed to the large residue density around the Ce center. Therefore, only
isotropic refinement is performed for the O(22) atom.

The atoms of the terminally coordinated DMF molecule showed large anisotropic
displacement parameters due to the disrdered nature of the guest molecules
that could move or vibrate around the O(41)---Ce(1) coordination bond.

The free DMF molecule resided on the crystallographic twofold rotation symmetry
through the C(51) and N(51) atoms of the free DMF molecule, and present a
two-site disorder nature. As a result, O(51) atom of the caldehyde group of
the free DMF molecule is two-site disordered with site-occupancy-factor (S. O.
F.) to be 0.5. Also, the assignment of the H atom posotion of the aldehyde
group of the DMF molecule is not attempted due to the two-site disorderness
with the O(51) atom of the aldehyde group of DMF molecule. Also, the atoms of
the free DMF molecule show large anisotropic displacement parameters because
of the disorderness. The C-bound, and O-bound H atoms were placed in the
calculated positions, and refined by the riding-model approximation.

Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for negative
F². The threshold expression of F² > 2σ(F²) is used only for
calculating R-factors(gt) etc. and is not relevant to the choice
of reflections for refinement. R-factors based on F² are
statistically about twice as large as those based on F, and R-- factors based
on ALL data will be even larger.
;
_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)+(0.0617P)²+23.2698P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3932
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.888
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.199

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.97106(4) -0.04738(3) 0.09979(4) 0.0237(2) Uani 1 1 d . . .
N41 N 0.9006(17) -0.2598(7) 0.1082(15) 0.139(8) Uani 1 1 d . . .
N51 N 1 0.2042(13) 0.25 0.138(12) Uani 1 2 d S . .
O11 O 0.8218(5) -0.0584(4) -0.0230(5) 0.036(2) Uani 1 1 d . . .
O12 O 0.8693(5) -0.0234(4) -0.1375(5) 0.044(2) Uani 1 1 d . . .
O21 O 0.8431(6) 0.0445(4) 0.1089(5) 0.041(2) Uani 1 1 d . . .
O22 O 0.9255(5) 0.0621(3) 0.0082(4) 0.0274(17) Uiso 1 1 d . . .
O31 O 0.8467(5) -0.0879(4) 0.1753(5) 0.035(2) Uani 1 1 d . . .
O32 O 0.8791(5) -0.1066(4) 0.3103(5) 0.036(2) Uani 1 1 d . . .
O41 O 0.9389(6) -0.1628(4) 0.0663(6) 0.045(2) Uani 1 1 d . . .
O51 O 1.061(2) 0.1154(17) 0.2206(19) 0.124(11) Uani 0.5 1 d P . .
O99 O 1 0.0043(5) 0.25 0.030(3) Uani 1 2 d S . .
H99A H 0.9425 0.0262 0.2342 0.046 Uiso 1 1 d R . .
C11 C 0.7998(8) -0.0433(6) -0.0981(8) 0.036(3) Uani 1 1 d . . .
C12 C 0.6809(8) -0.0465(6) -0.1451(7) 0.034(3) Uani 1 1 d . . .
C13 C 0.5986(8) -0.0485(6) -0.0993(7) 0.037(3) Uani 1 1 d . . .
H13 H 0.6182 -0.0493 -0.0414 0.045 Uiso 1 1 calc R . .
C14 C 0.4898(8) -0.0492(6) -0.1407(7) 0.037(3) Uani 1 1 d . . .
H14 H 0.4358 -0.05 -0.1104 0.044 Uiso 1 1 calc R . .
C15 C 0.4587(7) -0.0488(6) -0.2273(7) 0.034(3) Uani 1 1 d . . .
C16 C 0.6533(8) -0.0474(6) -0.2283(8) 0.037(3) Uani 1 1 d . . .
H16A H 0.7085 -0.0472 -0.2577 0.044 Uiso 1 1 d R . .
C21 C 0.8637(8) 0.0790(5) 0.0556(8) 0.030(3) Uani 1 1 d . . .
C22 C 0.8138(8) 0.1425(5) 0.0435(8) 0.033(3) Uani 1 1 d . . .
C23 C 0.8244(8) 0.1798(5) -0.0201(8) 0.033(3) Uani 1 1 d . . .
H23 H 0.8632 0.1657 -0.0581 0.039 Uiso 1 1 calc R . .
C24 C 0.7788(8) 0.2387(5) -0.0299(8) 0.035(3) Uani 1 1 d . . .
C25 C 0.7093(10) 0.2210(6) 0.0943(9) 0.050(4) Uani 1 1 d . . .
H25A H 0.6696 0.2341 0.1323 0.061 Uiso 1 1 calc R . .
C26 C 0.7543(9) 0.1631(6) 0.1026(9) 0.048(4) Uani 1 1 d . . .
H26 H 0.7462 0.1377 0.146 0.057 Uiso 1 1 calc R . .
C31 C 0.8161(7) -0.0994(5) 0.2408(8) 0.027(3) Uani 1 1 d . . .
C32 C 0.6494(8) -0.1070(5) 0.2978(7) 0.030(3) Uani 1 1 d . . .
H32A H 0.6957 -0.108 0.3509 0.037 Uiso 1 1 d R . .
C33 C 0.6938(7) -0.1051(5) 0.2311(7) 0.028(3) Uani 1 1 d . . .
C34 C 0.6243(7) -0.1044(5) 0.1515(7) 0.035(3) Uani 1 1 d . . .
H34 H 0.6539 -0.102 0.105 0.042 Uiso 1 1 calc R . .
C35 C 0.5131(8) -0.1073(6) 0.1419(7) 0.036(3) Uani 1 1 d . . .
H35 H 0.4676 -0.1091 0.0886 0.044 Uiso 1 1 calc R . .
C36 C 0.4659(8) -0.1075(5) 0.2106(7) 0.030(3) Uani 1 1 d . . .
C41 C 0.9240(18) -0.2000(9) 0.1190(15) 0.117(8) Uani 1 1 d . . .
H41 H 0.9299 -0.1847 0.1724 0.14 Uiso 1 1 calc R . .
C42 C 0.9010(18) -0.2872(10) 0.0283(15) 0.139(10) Uani 1 1 d . . .
H42A H 0.8957 -0.2554 -0.0128 0.208 Uiso 1 1 calc R . .
H42B H 0.8393 -0.3145 0.0122 0.208 Uiso 1 1 calc R . .
H42C H 0.9682 -0.3097 0.0326 0.208 Uiso 1 1 calc R . .
C43 C 0.876(3) -0.2964(15) 0.176(2) 0.34(3) Uani 1 1 d . . .
H43A H 0.9013 -0.2749 0.2281 0.51 Uiso 1 1 calc R . .
H43B H 0.9131 -0.3353 0.1792 0.51 Uiso 1 1 calc R . .
H43C H 0.7981 -0.303 0.1663 0.51 Uiso 1 1 calc R . .
C51 C 1 0.1408(18) 0.25 0.129(13) Uani 1 2 d S . .
C52 C 1.061(2) 0.2347(14) 0.191(2) 0.25(2) Uani 1 1 d . . .
H52A H 1.0562 0.2785 0.1958 0.377 Uiso 1 1 calc R . .
H52B H 1.028 0.2224 0.1349 0.377 Uiso 1 1 calc R . .
H52C H 1.1368 0.2223 0.2055 0.377 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O31 2.376(7) . ?
Ce1 O11 2.421(7) . ?
Ce1 O22 2.456(7) 5_755 ?
Ce1 O32 2.462(7) 2_755 ?
Ce1 O12 2.479(7) 5_755 ?
Ce1 O41 2.583(8) . ?
Ce1 O21 2.585(7) . ?
Ce1 O99 2.669(5) . ?
Ce1 O22 2.808(7) . ?
Ce1 C21 3.071(11) . ?
Ce1 Ce1 4.0923(13) 5_755 ?
N41 C41 1.34(2) . ?
N41 C42 1.45(3) . ?
N41 C43 1.47(3) . ?
N51 C51 1.38(4) . ?
N51 C52 1.52(3) . ?
N51 C52 1.52(3) 2_755 ?
O11 C11 1.250(13) . ?
O12 C11 1.276(13) . ?
O12 Ce1 2.479(7) 5_755 ?
O21 C21 1.229(13) . ?
O22 C21 1.275(12) . ?
O22 Ce1 2.456(7) 5_755 ?
O31 C31 1.254(13) . ?
O32 C31 1.239(13) . ?
O32 Ce1 2.462(7) 2_755 ?
O41 C41 1.23(2) . ?
O51 C51 1.14(3) . ?
O99 Ce1 2.669(5) 2_755 ?
O99 H99A 0.85 . ?
C11 C12 1.506(13) . ?
C12 C16 1.336(16) . ?
C12 C13 1.412(15) . ?
C13 C14 1.370(14) . ?
C13 H13 0.93 . ?
C14 C15 1.391(16) . ?
C14 H14 0.93 . ?
C15 C15 1.41(2) 2_654 ?
C15 C16 1.418(13) 2_654 ?
C16 C15 1.418(13) 2_654 ?
C16 H16A 0.93 . ?
C21 C22 1.511(15) . ?
C22 C23 1.357(16) . ?
C22 C26 1.429(15) . ?
C23 C24 1.397(14) . ?
C23 H23 0.93 . ?
C24 C25 1.413(17) 7_655 ?
C24 C24 1.44(2) 7_655 ?
C25 C26 1.373(16) . ?
C25 C24 1.413(17) 7_655 ?
C25 H25A 0.93 . ?
C26 H26 0.93 . ?
C31 C33 1.502(12) . ?
C32 C33 1.345(14) . ?
C32 C36 1.412(13) 2_655 ?
C32 H32A 0.93 . ?
C33 C34 1.394(15) . ?
C34 C35 1.361(13) . ?
C34 H34 0.93 . ?
C35 C36 1.395(14) . ?
C35 H35 0.93 . ?
C36 C36 1.38(2) 2_655 ?
C36 C32 1.412(13) 2_655 ?
C41 H41 0.93 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C51 O51 1.14(3) 2_755 ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?

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
O31 Ce1 O11 86.2(2) . . ?
O31 Ce1 O22 148.4(3) . 5_755 ?
O11 Ce1 O22 79.1(2) . 5_755 ?
O31 Ce1 O32 89.2(2) . 2_755 ?
O11 Ce1 O32 141.2(3) . 2_755 ?
O22 Ce1 O32 85.1(2) 5_755 2_755 ?
O31 Ce1 O12 133.2(3) . 5_755 ?
O11 Ce1 O12 133.4(3) . 5_755 ?
O22 Ce1 O12 74.6(3) 5_755 5_755 ?
O32 Ce1 O12 73.8(3) 2_755 5_755 ?
O31 Ce1 O41 70.3(3) . . ?
O11 Ce1 O41 71.0(3) . . ?
O22 Ce1 O41 78.4(3) 5_755 . ?
O32 Ce1 O41 71.2(3) 2_755 . ?
O12 Ce1 O41 137.1(3) 5_755 . ?
O31 Ce1 O21 76.6(3) . . ?
O11 Ce1 O21 76.2(3) . . ?
O22 Ce1 O21 125.5(2) 5_755 . ?
O32 Ce1 O21 139.6(3) 2_755 . ?
O12 Ce1 O21 88.6(3) 5_755 . ?
O41 Ce1 O21 134.2(2) . . ?
O31 Ce1 O99 68.4(2) . . ?
O11 Ce1 O99 136.82(19) . . ?
O22 Ce1 O99 138.59(17) 5_755 . ?
O32 Ce1 O99 75.1(2) 2_755 . ?
O12 Ce1 O99 65.1(2) 5_755 . ?
O41 Ce1 O99 126.1(3) . . ?
O21 Ce1 O99 64.6(2) . . ?
O31 Ce1 O22 121.5(2) . . ?
O11 Ce1 O22 67.3(2) . . ?
O22 Ce1 O22 78.2(2) 5_755 . ?
O32 Ce1 O22 143.0(2) 2_755 . ?
O12 Ce1 O22 70.0(2) 5_755 . ?
O41 Ce1 O22 135.1(3) . . ?
O21 Ce1 O22 47.6(2) . . ?
O99 Ce1 O22 96.2(2) . . ?
O31 Ce1 C21 98.9(3) . . ?
O11 Ce1 C21 71.5(3) . . ?
O22 Ce1 C21 102.7(3) 5_755 . ?
O32 Ce1 C21 147.1(3) 2_755 . ?
O12 Ce1 C21 77.5(3) 5_755 . ?
O41 Ce1 C21 141.5(3) . . ?
O21 Ce1 C21 23.1(3) . . ?
O99 Ce1 C21 78.4(3) . . ?
O22 Ce1 C21 24.5(2) . . ?
O31 Ce1 Ce1 150.42(17) . 5_755 ?
O11 Ce1 Ce1 67.82(18) . 5_755 ?
O22 Ce1 Ce1 42.19(17) 5_755 5_755 ?
O32 Ce1 Ce1 119.77(17) 2_755 5_755 ?
O12 Ce1 Ce1 66.77(19) 5_755 5_755 ?
O41 Ce1 Ce1 111.5(2) . 5_755 ?
O21 Ce1 Ce1 83.44(18) . 5_755 ?
O99 Ce1 Ce1 121.6(2) . 5_755 ?
O22 Ce1 Ce1 35.97(14) . 5_755 ?
C21 Ce1 Ce1 60.5(2) . 5_755 ?
C41 N41 C42 118(2) . . ?
C41 N41 C43 120(3) . . ?
C42 N41 C43 121(2) . . ?
C51 N51 C52 115.8(17) . . ?
C51 N51 C52 115.8(17) . 2_755 ?
C52 N51 C52 128(3) . 2_755 ?
C11 O11 Ce1 138.8(7) . . ?
C11 O12 Ce1 133.4(8) . 5_755 ?
C21 O21 Ce1 101.2(7) . . ?
C21 O22 Ce1 168.6(7) . 5_755 ?
C21 O22 Ce1 89.4(6) . . ?
Ce1 O22 Ce1 101.8(2) 5_755 . ?
C31 O31 Ce1 153.5(7) . . ?
C31 O32 Ce1 136.0(7) . 2_755 ?
C41 O41 Ce1 122.0(12) . . ?
Ce1 O99 Ce1 130.1(4) . 2_755 ?
Ce1 O99 H99A 91.7 . . ?
Ce1 O99 H99A 116.2 2_755 . ?
O11 C11 O12 125.2(9) . . ?
O11 C11 C12 117.4(10) . . ?
O12 C11 C12 117.3(10) . . ?
C16 C12 C13 120.4(9) . . ?
C16 C12 C11 121.0(10) . . ?
C13 C12 C11 118.6(10) . . ?
C14 C13 C12 119.6(11) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.2(10) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C15 118.9(11) . 2_654 ?
C14 C15 C16 122.3(10) . 2_654 ?
C15 C15 C16 118.8(13) 2_654 2_654 ?
C12 C16 C15 121.0(10) . 2_654 ?
C12 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 2_654 . ?
O21 C21 O22 121.5(10) . . ?
O21 C21 C22 120.3(10) . . ?
O22 C21 C22 118.2(10) . . ?
O21 C21 Ce1 55.7(6) . . ?
O22 C21 Ce1 66.1(6) . . ?
C22 C21 Ce1 174.0(9) . . ?
C23 C22 C26 120.1(11) . . ?
C23 C22 C21 122.5(10) . . ?
C26 C22 C21 117.4(11) . . ?
C22 C23 C24 121.8(11) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C25 123.0(11) . 7_655 ?
C23 C24 C24 119.3(14) . 7_655 ?
C25 C24 C24 117.6(13) 7_655 7_655 ?
C26 C25 C24 122.1(12) . 7_655 ?
C26 C25 H25A 119 . . ?
C24 C25 H25A 119 7_655 . ?
C25 C26 C22 119.1(12) . . ?
C25 C26 H26 120.5 . . ?
C22 C26 H26 120.5 . . ?
O32 C31 O31 124.7(9) . . ?
O32 C31 C33 119.7(10) . . ?
O31 C31 C33 115.6(10) . . ?
C33 C32 C36 121.7(10) . 2_655 ?
C33 C32 H32A 119.2 . . ?
C36 C32 H32A 119.1 2_655 . ?
C32 C33 C34 119.1(9) . . ?
C32 C33 C31 121.3(10) . . ?
C34 C33 C31 119.4(10) . . ?
C35 C34 C33 120.1(11) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.3(10) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C36 C36 C35 118.8(11) 2_655 . ?
C36 C36 C32 119.0(12) 2_655 2_655 ?
C35 C36 C32 122.3(10) . 2_655 ?
O41 C41 N41 128(2) . . ?
O41 C41 H41 116.2 . . ?
N41 C41 H41 116.2 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O51 C51 O51 122(5) 2_755 . ?
O51 C51 N51 119(3) 2_755 . ?
O51 C51 N51 119(3) . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_database_code_depnum_ccdc_archive 'CCDC 989479'
