#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:06:08 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177751 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/38/7223894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7223894
loop_
_publ_author_name
'Karmakar, Anirban'
'Hazra, Susanta'
'Guedes da Silva, M. Fátima C.'
'Paul, Anup'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Nanoporous lanthanide metal--organic frameworks as efficient
 heterogeneous catalysts for the Henry reaction
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1337
_journal_paper_doi               10.1039/C5CE01456E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C36 H35 Ce N4 O13'
_chemical_formula_sum            'C36 H35 Ce N4 O13'
_chemical_formula_weight         871.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2016-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.2570(10)
_cell_angle_beta                 103.9510(10)
_cell_angle_gamma                97.860(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8826(2)
_cell_length_b                   11.5594(3)
_cell_length_c                   16.3655(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.57
_cell_volume                     1786.14(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_laue_measured_fraction_full 0.964
_diffrn_reflns_laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6244
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.569
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6244
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0792P)²+7.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5630
_reflns_number_total             6244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01456e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7223893--7223897.cif.'
_cod_database_code               7223894
_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.
;
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.866
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Ce1 Ce 0.47218(4) 0.11698(3) 0.67976(2) 0.02266(14) Uani 1 1 d . .
C1 C 0.4841(7) 0.2560(6) 0.8804(5) 0.0317(15) Uani 1 1 d . U
C2 C 0.4642(8) 0.2001(6) 0.9570(4) 0.0302(15) Uani 1 1 d . .
C3 C 0.5629(8) 0.2375(6) 1.0349(5) 0.0343(16) Uani 1 1 d . .
H3 H 0.6349 0.3005 1.0396 0.041 Uiso 1 1 calc R U
C4 C 0.5525(8) 0.1811(6) 1.1032(5) 0.0357(17) Uani 1 1 d . .
H4 H 0.6185 0.2057 1.1547 0.043 Uiso 1 1 calc R U
C5 C 0.4447(7) 0.0864(6) 1.0983(4) 0.0274(14) Uani 1 1 d . .
C6 C 0.3423(7) 0.0529(6) 1.0216(4) 0.0278(14) Uani 1 1 d . .
C7 C 0.3541(8) 0.1094(6) 0.9506(4) 0.0291(15) Uani 1 1 d . .
H7 H 0.2880 0.0860 0.8990 0.035 Uiso 1 1 calc R U
C8 C 0.4510(8) 0.0213(6) 1.1759(5) 0.0318(15) Uani 1 1 d . .
C11 C 0.1143(8) -0.0774(7) 0.9549(5) 0.0380(17) Uani 1 1 d . .
C12 C 0.0201(5) -0.1826(4) 0.9679(3) 0.035 Uiso 1 1 d G U
C13 C 0.0686(5) -0.2590(5) 1.0259(3) 0.046(2) Uani 1 1 d G .
H13 H 0.1605 -0.2426 1.0601 0.055 Uiso 1 1 calc R U
C14 C -0.0201(6) -0.3600(4) 1.0328(4) 0.059(3) Uani 1 1 d G .
H14 H 0.0123 -0.4112 1.0716 0.071 Uiso 1 1 calc R U
C15 C -0.1574(6) -0.3846(4) 0.9817(4) 0.061(3) Uani 1 1 d G .
H15 H -0.2167 -0.4521 0.9863 0.073 Uiso 1 1 calc R U
C16 C -0.2059(4) -0.3081(5) 0.9237(4) 0.055(2) Uani 1 1 d G .
H16 H -0.2977 -0.3246 0.8895 0.066 Uiso 1 1 calc R U
C17 C -0.1171(5) -0.2071(5) 0.9168(3) 0.0441(19) Uani 1 1 d G .
H17 H -0.1496 -0.1560 0.8780 0.053 Uiso 1 1 calc R U
C21 C 0.6379(7) 0.4155(6) 0.7152(4) 0.0288(15) Uani 1 1 d . .
C22 C 0.6499(7) 0.5006(6) 0.6510(4) 0.0267(14) Uani 1 1 d . .
C23 C 0.6191(8) 0.6136(6) 0.6653(4) 0.0300(15) Uani 1 1 d . .
H23 H 0.6013 0.6386 0.7165 0.036 Uiso 1 1 calc R U
C24 C 0.6152(8) 0.6874(6) 0.6034(4) 0.0302(15) Uani 1 1 d . .
H24 H 0.5913 0.7615 0.6125 0.036 Uiso 1 1 calc R U
C25 C 0.6462(7) 0.6545(6) 0.5273(4) 0.0252(13) Uani 1 1 d . .
C26 C 0.6844(7) 0.5432(6) 0.5145(4) 0.0258(14) Uani 1 1 d . .
C27 C 0.6830(7) 0.4652(6) 0.5762(4) 0.0293(15) Uani 1 1 d . .
H27 H 0.7042 0.3901 0.5670 0.035 Uiso 1 1 calc R U
C28 C 0.6274(7) 0.7400(6) 0.4600(4) 0.0268(14) Uani 1 1 d . .
C31 C 0.7497(9) 0.4110(7) 0.4066(5) 0.0375(17) Uani 1 1 d . .
C32 C 0.7835(9) 0.4167(6) 0.3219(5) 0.0397(18) Uani 1 1 d . .
C33 C 0.7188(10) 0.4822(8) 0.2625(5) 0.046(2) Uani 1 1 d . .
H33 H 0.6492 0.5234 0.2729 0.055 Uiso 1 1 calc R U
C34 C 0.7576(11) 0.4871(8) 0.1860(6) 0.054(2) Uani 1 1 d . .
H34 H 0.7140 0.5324 0.1460 0.064 Uiso 1 1 calc R U
C35 C 0.8567(11) 0.4273(8) 0.1697(6) 0.055(2) Uani 1 1 d . .
H35 H 0.8803 0.4302 0.1181 0.066 Uiso 1 1 calc R U
C36 C 0.9238(14) 0.3615(11) 0.2290(8) 0.080(3) Uani 1 1 d . U
H36 H 0.9956 0.3224 0.2192 0.096 Uiso 1 1 calc R U
C37 C 0.8815(13) 0.3547(10) 0.3041(7) 0.071(3) Uani 1 1 d . U
H37 H 0.9216 0.3063 0.3429 0.085 Uiso 1 1 calc R U
C40 C 0.1314(9) -0.0044(7) 0.6838(6) 0.045(2) Uani 1 1 d . .
H40 H 0.1551 0.0150 0.7422 0.054 Uiso 1 1 calc R U
C41 C -0.0334(12) -0.1139(10) 0.5608(7) 0.074(3) Uani 1 1 d . .
H41A H -0.0664 -0.1970 0.5528 0.111 Uiso 1 1 calc R U
H41B H 0.0450 -0.0973 0.5362 0.111 Uiso 1 1 calc R U
H41C H -0.1083 -0.0738 0.5339 0.111 Uiso 1 1 calc R U
C42 C -0.0879(10) -0.1093(9) 0.7000(7) 0.062(3) Uani 1 1 d . .
H42A H -0.1068 -0.1935 0.6962 0.093 Uiso 1 1 calc R U
H42B H -0.1745 -0.0798 0.6790 0.093 Uiso 1 1 calc R U
H42C H -0.0473 -0.0778 0.7580 0.093 Uiso 1 1 calc R U
C50 C 0.7850(9) 0.1506(8) 0.6191(6) 0.047(2) Uani 1 1 d . .
H50 H 0.7705 0.1598 0.5618 0.057 Uiso 1 1 calc R U
C51 C 0.9313(12) 0.2068(11) 0.7605(6) 0.072(3) Uani 1 1 d . .
H51A H 1.0286 0.1997 0.7831 0.108 Uiso 1 1 calc R U
H51B H 0.8718 0.1415 0.7734 0.108 Uiso 1 1 calc R U
H51C H 0.9124 0.2787 0.7854 0.108 Uiso 1 1 calc R U
C52 C 1.0019(11) 0.2831(10) 0.6379(8) 0.074(3) Uani 1 1 d . .
H52A H 1.0894 0.2529 0.6463 0.111 Uiso 1 1 calc R U
H52B H 1.0184 0.3609 0.6670 0.111 Uiso 1 1 calc R U
H52C H 0.9630 0.2856 0.5785 0.111 Uiso 1 1 calc R U
N1 N 0.2325(6) -0.0394(5) 1.0180(4) 0.0329(13) Uani 1 1 d . .
H1 H 0.2413 -0.0771 1.0619 0.039 Uiso 1 1 calc R U
N2 N 0.7202(6) 0.5133(5) 0.4385(4) 0.0306(13) Uani 1 1 d . .
H2 H 0.7242 0.5694 0.4071 0.037 Uiso 1 1 calc R U
N40 N 0.0104(7) -0.0742(7) 0.6496(5) 0.0479(17) Uani 1 1 d . .
N50 N 0.9033(7) 0.2073(7) 0.6711(5) 0.0496(18) Uani 1 1 d . .
O1 O 0.4128(5) 0.2135(5) 0.8068(3) 0.0350(11) Uani 1 1 d . .
O2 O 0.5787(6) 0.3454(5) 0.8948(4) 0.0477(14) Uani 1 1 d . U
O3 O 0.3619(5) -0.0657(4) 1.1772(3) 0.0374(12) Uani 1 1 d . .
O4 O 0.5579(7) 0.0544(5) 1.2377(3) 0.0483(15) Uani 1 1 d . .
O5 O 0.0832(7) -0.0270(7) 0.8911(4) 0.068(2) Uani 1 1 d . .
O11 O 0.6344(5) 0.3089(4) 0.6968(3) 0.0334(11) Uani 1 1 d . .
O12 O 0.6254(6) 0.4617(5) 0.7850(4) 0.0460(14) Uani 1 1 d . U
H12 H 0.6192 0.4108 0.8169 0.069 Uiso 1 1 calc R U
O13 O 0.6652(5) 0.7205(4) 0.3932(3) 0.0329(11) Uani 1 1 d . .
O14 O 0.5723(6) 0.8282(4) 0.4733(3) 0.0335(11) Uani 1 1 d . .
O15 O 0.7534(8) 0.3216(5) 0.4434(4) 0.0566(17) Uani 1 1 d . .
O30 O 0.4210(7) -0.0756(5) 0.5816(4) 0.0420(13) Uani 1 1 d D .
O40 O 0.2157(6) 0.0373(6) 0.6450(4) 0.0494(15) Uani 1 1 d . .
O50 O 0.6907(6) 0.0853(5) 0.6409(4) 0.0450(14) Uani 1 1 d . .
H30A H 0.479(9) -0.096(9) 0.550(6) 0.068 Uiso 1 1 d D U
H30B H 0.378(10) -0.142(5) 0.595(6) 0.068 Uiso 1 1 d D U
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'
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
O50 Ce1 O40 141.4(2) . .
O50 Ce1 O4 99.5(2) . 2_657
O40 Ce1 O4 72.4(2) . 2_657
O50 Ce1 O11 69.98(18) . .
O40 Ce1 O11 140.20(19) . .
O4 Ce1 O11 137.86(18) 2_657 .
O50 Ce1 O1 135.57(19) . .
O40 Ce1 O1 81.10(19) . .
O4 Ce1 O1 79.09(19) 2_657 .
O11 Ce1 O1 81.64(16) . .
O50 Ce1 O30 71.62(19) . .
O40 Ce1 O30 70.2(2) . .
O4 Ce1 O30 69.94(18) 2_657 .
O11 Ce1 O30 135.60(17) . .
O1 Ce1 O30 142.66(17) . .
O50 Ce1 O14 77.23(18) . 2_666
O40 Ce1 O14 86.57(18) . 2_666
O4 Ce1 O14 141.75(17) 2_657 2_666
O11 Ce1 O14 77.53(16) . 2_666
O1 Ce1 O14 129.74(16) . 2_666
O30 Ce1 O14 72.99(17) . 2_666
O50 Ce1 O13 117.49(17) . 2_666
O40 Ce1 O13 72.80(18) . 2_666
O4 Ce1 O13 141.89(19) 2_657 2_666
O11 Ce1 O13 69.16(16) . 2_666
O1 Ce1 O13 80.64(15) . 2_666
O30 Ce1 O13 111.59(18) . 2_666
O14 Ce1 O13 49.25(15) 2_666 2_666
O50 Ce1 O3 75.95(18) . 2_657
O40 Ce1 O3 118.29(17) . 2_657
O4 Ce1 O3 49.94(17) 2_657 2_657
O11 Ce1 O3 88.21(16) . 2_657
O1 Ce1 O3 69.52(17) . 2_657
O30 Ce1 O3 103.32(18) . 2_657
O14 Ce1 O3 152.63(16) 2_666 2_657
O13 Ce1 O3 144.96(16) 2_666 2_657
O50 Ce1 C8 89.1(2) . 2_657
O40 Ce1 C8 94.8(2) . 2_657
O4 Ce1 C8 25.11(19) 2_657 2_657
O11 Ce1 C8 112.79(19) . 2_657
O1 Ce1 C8 70.84(18) . 2_657
O30 Ce1 C8 87.9(2) . 2_657
O14 Ce1 C8 159.17(18) 2_666 2_657
O13 Ce1 C8 150.44(17) 2_666 2_657
O3 Ce1 C8 24.96(18) 2_657 2_657
O50 Ce1 C28 95.95(19) . 2_666
O40 Ce1 C28 81.43(18) . 2_666
O4 Ce1 C28 152.65(19) 2_657 2_666
O11 Ce1 C28 68.93(18) . 2_666
O1 Ce1 C28 105.06(18) . 2_666
O30 Ce1 C28 94.02(19) . 2_666
O14 Ce1 C28 24.69(17) 2_666 2_666
O13 Ce1 C28 24.86(17) 2_666 2_666
O3 Ce1 C28 157.13(17) 2_657 2_666
C8 Ce1 C28 174.90(18) 2_657 2_666
O1 C1 O2 123.3(7) . .
O1 C1 C2 121.5(6) . .
O2 C1 C2 115.2(7) . .
C7 C2 C3 120.4(6) . .
C7 C2 C1 120.7(6) . .
C3 C2 C1 118.9(6) . .
C4 C3 C2 119.4(7) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 121.6(7) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
C6 C5 C4 118.9(6) . .
C6 C5 C8 123.5(6) . .
C4 C5 C8 117.5(6) . .
C7 C6 C5 119.6(6) . .
C7 C6 N1 121.9(6) . .
C5 C6 N1 118.5(6) . .
C2 C7 C6 120.0(7) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
O3 C8 O4 121.2(6) . .
O3 C8 C5 122.3(7) . .
O4 C8 C5 116.3(6) . .
O3 C8 Ce1 64.7(4) . 2_657
O4 C8 Ce1 57.0(3) . 2_657
C5 C8 Ce1 166.4(5) . 2_657
O5 C11 N1 122.6(7) . .
O5 C11 C12 121.0(7) . .
N1 C11 C12 116.3(6) . .
C13 C12 C17 120.0 . .
C13 C12 C11 121.6(4) . .
C17 C12 C11 118.3(4) . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
O11 C21 O12 124.9(6) . .
O11 C21 C22 120.6(6) . .
O12 C21 C22 114.4(6) . .
C27 C22 C23 120.3(6) . .
C27 C22 C21 120.5(6) . .
C23 C22 C21 119.1(6) . .
C24 C23 C22 119.5(6) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C25 121.7(6) . .
C23 C24 H24 119.1 . .
C25 C24 H24 119.1 . .
C24 C25 C26 118.9(6) . .
C24 C25 C28 117.3(6) . .
C26 C25 C28 123.7(6) . .
C25 C26 N2 118.0(6) . .
C25 C26 C27 119.7(6) . .
N2 C26 C27 122.3(6) . .
C22 C27 C26 119.7(6) . .
C22 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
O14 C28 O13 121.5(6) . .
O14 C28 C25 118.1(6) . .
O13 C28 C25 120.3(6) . .
O14 C28 Ce1 59.6(3) . 2_666
O13 C28 Ce1 63.1(3) . 2_666
C25 C28 Ce1 168.0(4) . 2_666
O15 C31 N2 124.2(7) . .
O15 C31 C32 122.1(7) . .
N2 C31 C32 113.6(6) . .
C37 C32 C33 118.9(8) . .
C37 C32 C31 118.7(8) . .
C33 C32 C31 122.4(7) . .
C32 C33 C34 119.9(8) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.8(9) . .
C35 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
C34 C35 C36 120.2(9) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C37 118.5(11) . .
C35 C36 H36 120.8 . .
C37 C36 H36 120.8 . .
C32 C37 C36 121.7(11) . .
C32 C37 H37 119.2 . .
C36 C37 H37 119.2 . .
O40 C40 N40 125.6(9) . .
O40 C40 H40 117.2 . .
N40 C40 H40 117.2 . .
N40 C41 H41A 109.5 . .
N40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
N40 C42 H42A 109.5 . .
N40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O50 C50 N50 125.2(8) . .
O50 C50 H50 117.4 . .
N50 C50 H50 117.4 . .
N50 C51 H51A 109.5 . .
N50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N50 C52 H52A 109.5 . .
N50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C11 N1 C6 128.9(6) . .
C11 N1 H1 115.6 . .
C6 N1 H1 115.6 . .
C31 N2 C26 130.8(6) . .
C31 N2 H2 114.6 . .
C26 N2 H2 114.6 . .
C40 N40 C41 121.8(8) . .
C40 N40 C42 121.1(8) . .
C41 N40 C42 117.0(8) . .
C50 N50 C51 122.1(8) . .
C50 N50 C52 119.6(9) . .
C51 N50 C52 117.9(9) . .
C1 O1 Ce1 134.1(5) . .
C8 O3 Ce1 90.3(4) . 2_657
C8 O4 Ce1 97.9(4) . 2_657
C21 O11 Ce1 140.4(5) . .
C21 O12 H12 109.5 . .
C28 O13 Ce1 92.0(4) . 2_666
C28 O14 Ce1 95.7(4) . 2_666
H30B O30 Ce1 122(7) . .
H30B O30 H30A 106(9) . .
Ce1 O30 H30A 123(7) . .
H30B O30 H30B 0(9) . .
Ce1 O30 H30B 122(7) . .
H30A O30 H30B 106(9) . .
C40 O40 Ce1 136.4(6) . .
C50 O50 Ce1 134.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O50 2.459(5) .
Ce1 O40 2.487(5) .
Ce1 O4 2.503(5) 2_657
Ce1 O11 2.507(5) .
Ce1 O1 2.517(5) .
Ce1 O30 2.561(5) .
Ce1 O14 2.578(5) 2_666
Ce1 O13 2.655(5) 2_666
Ce1 O3 2.672(5) 2_657
Ce1 C8 2.956(7) 2_657
Ce1 C28 2.975(6) 2_666
C1 O1 1.263(9) .
C1 O2 1.261(9) .
C1 C2 1.494(9) .
C2 C7 1.382(10) .
C2 C3 1.403(10) .
C3 C4 1.353(10) .
C3 H3 0.9300 .
C4 C5 1.402(10) .
C4 H4 0.9300 .
C5 C6 1.399(10) .
C5 C8 1.516(9) .
C6 C7 1.395(9) .
C6 N1 1.401(9) .
C7 H7 0.9300 .
C8 O3 1.248(9) .
C8 O4 1.266(9) .
C8 Ce1 2.956(7) 2_657
C11 O5 1.228(9) .
C11 N1 1.354(10) .
C11 C12 1.488(8) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 H17 0.9300 .
C21 O11 1.240(8) .
C21 O12 1.266(9) .
C21 C22 1.506(9) .
C22 C27 1.389(9) .
C22 C23 1.398(10) .
C23 C24 1.368(9) .
C23 H23 0.9300 .
C24 C25 1.391(9) .
C24 H24 0.9300 .
C25 C26 1.405(9) .
C25 C28 1.530(8) .
C26 N2 1.404(8) .
C26 C27 1.404(9) .
C27 H27 0.9300 .
C28 O14 1.249(8) .
C28 O13 1.251(8) .
C28 Ce1 2.975(6) 2_666
C31 O15 1.235(9) .
C31 N2 1.354(9) .
C31 C32 1.506(10) .
C32 C37 1.353(13) .
C32 C33 1.368(12) .
C33 C34 1.396(11) .
C33 H33 0.9300 .
C34 C35 1.339(14) .
C34 H34 0.9300 .
C35 C36 1.378(16) .
C35 H35 0.9300 .
C36 C37 1.394(15) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C40 O40 1.234(10) .
C40 N40 1.319(10) .
C40 H40 0.9300 .
C41 N40 1.433(13) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 N40 1.455(12) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C50 O50 1.255(10) .
C50 N50 1.323(11) .
C50 H50 0.9300 .
C51 N50 1.423(12) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 N50 1.450(11) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
N1 H1 0.8600 .
N2 H2 0.8600 .
O3 Ce1 2.672(5) 2_657
O4 Ce1 2.503(5) 2_657
O12 H12 0.8200 .
O13 Ce1 2.655(5) 2_666
O14 Ce1 2.578(5) 2_666
O30 H30B 0.89(2) .
O30 H30A 0.89(2) .
O30 H30B 0.89(2) .
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
C7 H7 O5 0.93 2.22 2.822(9) 121.4 .
C27 H27 O15 0.93 2.30 2.910(9) 122.6 .
C42 H42B O50 0.96 2.51 3.381(12) 151.6 1_455
C42 H42C O5 0.96 2.24 3.180(13) 167.8 .
C50 H50 O30 0.93 2.66 3.399(11) 137.4 2_656
C51 H51B O3 0.96 2.68 3.532(12) 147.4 2_657
N1 H1 O3 0.86 1.96 2.671(8) 139.4 .
N2 H2 O13 0.86 1.93 2.647(7) 140.4 .
O12 H12 O2 0.82 1.63 2.416(7) 159.0 .
O30 H30A O14 0.89(2) 1.96(3) 2.838(7) 167(10) 1_545
O30 H30B O15 0.89(2) 2.25(5) 3.061(8) 151(9) 2_656
C7 H7 O5 0.93 2.22 2.822(9) 121.4 .
C27 H27 O15 0.93 2.30 2.910(9) 122.6 .
C42 H42B O50 0.96 2.51 3.381(12) 151.6 1_455
C42 H42C O5 0.96 2.24 3.180(13) 167.8 .
C50 H50 O30 0.93 2.66 3.399(11) 137.4 2_656
C52 H52A O13 0.96 2.64 3.454(11) 142.7 2_766
N1 H1 O3 0.86 1.96 2.671(8) 139.4 .
N2 H2 O13 0.86 1.93 2.647(7) 140.4 .
O12 H12 O2 0.82 1.63 2.416(7) 159.0 .
O30 H30A O14 0.89(2) 1.96(3) 2.838(7) 167(10) 1_545
O30 H30B O15 0.89(2) 2.25(5) 3.061(8) 151(9) 2_656
