#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219688.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_7219688
loop_
_publ_author_name
'Zhang, Lina'
'Zhang, Chao'
'Zhang, Bin'
'Du, Chenxia'
'Hou, Hongwei'
_publ_section_title
;
 Two series of pH-dependent lanthanide complexes showing solvent-induced
 single crystal to single crystal transformation, sorption and
 luminescence properties
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2837
_journal_paper_doi               10.1039/C5CE00263J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C75 H60 Ce2 N2 O22, C3 H7 N O, C3 N O'
_chemical_formula_sum            'C81 H74 Ce2 N4 O24'
_chemical_formula_weight         1767.63
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-12
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9678(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2831(2)
_cell_length_b                   29.8625(4)
_cell_length_c                   18.2631(3)
_cell_measurement_reflns_used    13151
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      69.1750
_cell_measurement_theta_min      3.5340
_cell_volume                     7450.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -34.00   31.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098   37.0000  -60.0000 65

  2 omega  -45.00  -19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  -57.0000    0.0000 26

  3 omega -113.00  -33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  178.0000 -120.0000 80

  4 omega -105.00  -67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.5098  -57.0000    0.0000 38

  5 omega -115.00  -83.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  -30.0000 32

  6 omega  -64.00  -19.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -30.0000  -30.0000 45

  7 omega -119.00  -81.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000 -180.0000 38

  8 omega   54.00   86.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000  150.0000 32

  9 omega  103.00  178.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  111.0000 -180.0000 75

 10 omega   60.00  141.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  178.0000  -60.0000 81

 11 omega  132.00  178.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695   30.0000 -180.0000 46

 12 omega   58.00   88.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -94.0000    0.0000 30

 13 omega   76.00  103.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695   30.0000 -180.0000 27

 14 omega   39.00   90.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000   90.0000 51

 15 omega   62.00   88.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -30.0000   30.0000 26

 16 omega   34.00   96.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -45.0000  -90.0000 62

 17 omega   35.00  107.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -94.0000  -90.0000 72

 18 omega   46.00   79.00   1.0000   35.0500
omega____ theta____ kappa____ phi______ frames
    -      105.5695  -45.0000   30.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0455942000
_diffrn_orient_matrix_UB_12      0.0424744000
_diffrn_orient_matrix_UB_13      0.0440046000
_diffrn_orient_matrix_UB_21      0.0428931000
_diffrn_orient_matrix_UB_22      -0.0282299000
_diffrn_orient_matrix_UB_23      0.0726879000
_diffrn_orient_matrix_UB_31      0.0938156000
_diffrn_orient_matrix_UB_32      -0.0077311000
_diffrn_orient_matrix_UB_33      -0.0236461000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27596
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.23
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.024
_exptl_absorpt_correction_T_max  0.46000
_exptl_absorpt_correction_T_min  0.27800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         13135
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+9.8299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                11466
_reflns_number_total             13135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Ce-p21c
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        7450.7(2)
_cod_database_code               7219688
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C30H30O6N2Ce1
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'
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
Ce1 Ce 0.187150(14) 0.257543(7) 0.825752(12) 0.02352(7) Uani 1 1 d .
Ce2 Ce 0.326315(14) 0.332102(7) 0.678417(13) 0.02435(7) Uani 1 1 d .
O1 O 0.3283(3) 0.25204(11) 0.6664(2) 0.0465(8) Uani 1 1 d .
O2 O 0.2542(2) 0.21386(10) 0.7371(2) 0.0426(8) Uani 1 1 d .
O3 O 0.2580(2) 0.12715(10) 0.7284(2) 0.0468(9) Uani 1 1 d D
H3 H 0.244(4) 0.1525(8) 0.738(3) 0.044(15) Uiso 1 1 d D
O4 O 0.3404(2) 0.40356(10) 0.6121(2) 0.0439(8) Uani 1 1 d .
O5 O 0.4391(2) 0.39991(10) 0.72944(19) 0.0412(7) Uani 1 1 d .
O6 O 0.5508(3) 0.46597(10) 0.7877(2) 0.0414(7) Uani 1 1 d D
H6 H 0.521(3) 0.4423(10) 0.786(3) 0.042(14) Uiso 1 1 d D
O7 O 0.1803(3) 0.33910(11) 0.8286(2) 0.0451(8) Uani 1 1 d .
O8 O 0.2462(2) 0.37843(10) 0.7534(2) 0.0436(8) Uani 1 1 d .
O9 O 0.2231(3) 0.46334(11) 0.7423(3) 0.0569(11) Uani 1 1 d .
H9 H 0.2422 0.4385 0.7337 0.085 Uiso 1 1 calc R
O10 O 0.1972(2) 0.18194(10) 0.89123(19) 0.0428(8) Uani 1 1 d .
O11 O 0.0845(2) 0.18608(10) 0.77997(19) 0.0400(7) Uani 1 1 d .
O12 O -0.0407(2) 0.12350(10) 0.7346(2) 0.0434(8) Uani 1 1 d D
H12 H -0.007(4) 0.1462(12) 0.739(3) 0.055(17) Uiso 1 1 d D
O13 O 0.3703(3) 0.30086(12) 0.8094(2) 0.0524(9) Uani 1 1 d .
O14 O 0.3647(2) 0.24931(14) 0.8923(2) 0.0554(10) Uani 1 1 d .
O15 O 0.5178(2) 0.22374(11) 0.9948(2) 0.0427(8) Uani 1 1 d D
H15 H 0.4608(14) 0.2231(18) 0.968(3) 0.042(14) Uiso 1 1 d D
O16 O 0.1493(2) 0.32251(13) 0.6224(2) 0.0533(9) Uani 1 1 d .
O17 O 0.0908(2) 0.28068(13) 0.6986(2) 0.0506(9) Uani 1 1 d .
O18 O -0.0906(2) 0.26113(15) 0.6645(2) 0.0562(11) Uani 1 1 d .
H18 H -0.0321 0.2602 0.6879 0.084 Uiso 1 1 calc R
O19 O 0.0247(3) 0.26649(14) 0.8457(3) 0.0588(10) Uani 1 1 d .
O20 O 0.2188(3) 0.27668(13) 0.9659(2) 0.0564(9) Uani 1 1 d U
O21 O 0.3065(3) 0.30770(11) 0.54054(19) 0.0431(8) Uani 1 1 d D
H21A H 0.3012 0.2785 0.5365 0.065 Uiso 1 1 d R
H21B H 0.284(5) 0.316(2) 0.4925(14) 0.08(2) Uiso 1 1 d D
O22 O 0.4946(3) 0.31629(15) 0.6618(3) 0.0619(11) Uani 1 1 d D
H22A H 0.4878 0.3036 0.6185 0.093 Uiso 1 1 d R
H22B H 0.550(3) 0.331(2) 0.679(4) 0.08(2) Uiso 1 1 d D
O23 O 0.3321(3) 0.64223(19) 0.2995(3) 0.0848(15) Uani 1 1 d .
O24 O 0.2728(12) 0.4460(5) 1.0171(10) 0.307(8) Uiso 1 1 d D
N1 N -0.1361(3) 0.27066(18) 0.8342(3) 0.0544(11) Uani 1 1 d U
N2 N 0.1327(6) 0.3178(3) 1.0278(5) 0.099(2) Uani 1 1 d U
N3 N 0.2341(4) 0.58398(17) 0.3076(3) 0.0640(13) Uani 1 1 d U
N4 N 0.3690(9) 0.4256(4) 0.9711(7) 0.160(4) Uiso 1 1 d DU
C1 C 0.3136(3) 0.21675(14) 0.6984(3) 0.0339(9) Uani 1 1 d .
C2 C 0.3705(3) 0.17616(14) 0.6913(3) 0.0345(9) Uani 1 1 d .
C3 C 0.4546(4) 0.18067(15) 0.6705(3) 0.0411(11) Uani 1 1 d .
H3A H 0.4731 0.2090 0.6589 0.049 Uiso 1 1 calc R
C4 C 0.5139(4) 0.14392(16) 0.6660(3) 0.0428(11) Uani 1 1 d .
C5 C 0.6018(4) 0.1489(2) 0.6464(4) 0.0603(16) Uani 1 1 d .
H5 H 0.6222 0.1773 0.6369 0.072 Uiso 1 1 calc R
C6 C 0.6573(4) 0.1126(2) 0.6413(4) 0.0670(18) Uani 1 1 d .
H6A H 0.7156 0.1165 0.6291 0.080 Uiso 1 1 calc R
C7 C 0.6273(4) 0.0703(2) 0.6539(4) 0.0565(14) Uani 1 1 d .
H7 H 0.6648 0.0457 0.6488 0.068 Uiso 1 1 calc R
C8 C 0.5436(4) 0.06386(17) 0.6738(3) 0.0462(12) Uani 1 1 d .
H8 H 0.5252 0.0349 0.6826 0.055 Uiso 1 1 calc R
C9 C 0.4840(3) 0.10044(15) 0.6812(3) 0.0367(10) Uani 1 1 d .
C10 C 0.3967(3) 0.09529(14) 0.7039(3) 0.0356(10) Uani 1 1 d .
C11 C 0.3423(3) 0.13248(14) 0.7079(3) 0.0352(10) Uani 1 1 d .
C12 C 0.3651(3) 0.04944(14) 0.7247(3) 0.0370(10) Uani 1 1 d .
H12A H 0.3035 0.0527 0.7366 0.044 Uiso 1 1 calc R
H12B H 0.3536 0.0300 0.6804 0.044 Uiso 1 1 calc R
C13 C 0.5613(3) 0.52696(13) 0.7079(3) 0.0331(9) Uani 1 1 d .
C14 C 0.5320(3) 0.54775(14) 0.6349(3) 0.0362(10) Uani 1 1 d .
C15 C 0.5763(4) 0.58754(15) 0.6179(3) 0.0442(11) Uani 1 1 d .
H15A H 0.6288 0.6000 0.6550 0.053 Uiso 1 1 calc R
C16 C 0.5429(4) 0.60764(17) 0.5480(4) 0.0552(14) Uani 1 1 d .
H16 H 0.5730 0.6337 0.5385 0.066 Uiso 1 1 calc R
C17 C 0.4647(5) 0.58999(19) 0.4908(4) 0.0593(15) Uani 1 1 d .
H17 H 0.4408 0.6049 0.4444 0.071 Uiso 1 1 calc R
C18 C 0.4234(4) 0.55060(18) 0.5033(3) 0.0533(13) Uani 1 1 d .
H18A H 0.3728 0.5381 0.4644 0.064 Uiso 1 1 calc R
C19 C 0.4563(4) 0.52857(15) 0.5745(3) 0.0409(10) Uani 1 1 d .
C20 C 0.4180(3) 0.48671(15) 0.5869(3) 0.0404(11) Uani 1 1 d .
H20 H 0.3707 0.4732 0.5469 0.049 Uiso 1 1 calc R
C21 C 0.4484(3) 0.46530(14) 0.6563(3) 0.0342(9) Uani 1 1 d .
C22 C 0.5210(3) 0.48627(14) 0.7177(3) 0.0322(9) Uani 1 1 d .
C23 C 0.4064(3) 0.42086(14) 0.6657(3) 0.0347(10) Uani 1 1 d .
C24 C 0.1931(3) 0.37496(14) 0.7976(3) 0.0342(9) Uani 1 1 d .
C25 C 0.1421(3) 0.41615(14) 0.8125(3) 0.0336(9) Uani 1 1 d .
C26 C 0.0757(4) 0.41328(16) 0.8536(3) 0.0474(12) Uani 1 1 d .
H26 H 0.0650 0.3858 0.8736 0.057 Uiso 1 1 calc R
C27 C 0.0236(4) 0.45085(17) 0.8661(4) 0.0508(13) Uani 1 1 d .
C28 C -0.0458(6) 0.4476(3) 0.9072(5) 0.083(2) Uani 1 1 d U
H28 H -0.0551 0.4203 0.9286 0.100 Uiso 1 1 calc R
C29 C -0.0996(7) 0.4840(3) 0.9160(5) 0.094(2) Uani 1 1 d U
H29 H -0.1475 0.4810 0.9409 0.113 Uiso 1 1 calc R
C30 C -0.0828(5) 0.5256(2) 0.8877(4) 0.0704(17) Uani 1 1 d U
H30 H -0.1176 0.5505 0.8957 0.084 Uiso 1 1 calc R
C31 C -0.0165(4) 0.53003(16) 0.8490(3) 0.0465(12) Uani 1 1 d .
H31 H -0.0062 0.5581 0.8308 0.056 Uiso 1 1 calc R
C32 C 0.0383(3) 0.49283(15) 0.8352(3) 0.0366(10) Uani 1 1 d .
C33 C 0.1049(3) 0.49599(14) 0.7913(3) 0.0339(9) Uani 1 1 d .
C34 C 0.1579(3) 0.45880(14) 0.7826(3) 0.0351(10) Uani 1 1 d .
C35 C 0.1161(3) 0.53958(14) 0.7516(3) 0.0364(10) Uani 1 1 d .
H35A H 0.1658 0.5354 0.7257 0.044 Uiso 1 1 calc R
H35B H 0.1396 0.5624 0.7905 0.044 Uiso 1 1 calc R
C36 C -0.0234(3) 0.05688(13) 0.8064(3) 0.0319(9) Uani 1 1 d .
C37 C 0.0285(3) 0.03178(14) 0.8720(3) 0.0350(10) Uani 1 1 d .
C38 C 0.0010(4) -0.01249(15) 0.8876(3) 0.0441(11) Uani 1 1 d .
H38 H -0.0548 -0.0255 0.8549 0.053 Uiso 1 1 calc R
C39 C 0.0548(5) -0.03577(16) 0.9490(4) 0.0554(14) Uani 1 1 d .
H39 H 0.0371 -0.0650 0.9563 0.066 Uiso 1 1 calc R
C40 C 0.1369(4) -0.01675(18) 1.0020(4) 0.0570(14) Uani 1 1 d .
H40 H 0.1726 -0.0332 1.0441 0.068 Uiso 1 1 calc R
C41 C 0.1635(4) 0.02539(17) 0.9916(3) 0.0487(12) Uani 1 1 d .
H41 H 0.2165 0.0383 1.0277 0.058 Uiso 1 1 calc R
C42 C 0.1116(3) 0.05060(15) 0.9260(3) 0.0377(10) Uani 1 1 d .
C43 C 0.1418(3) 0.09407(15) 0.9141(3) 0.0362(10) Uani 1 1 d .
H43 H 0.1960 0.1065 0.9497 0.043 Uiso 1 1 calc R
C44 C 0.0930(3) 0.11850(13) 0.8512(3) 0.0310(9) Uani 1 1 d .
C45 C 0.0093(3) 0.09967(13) 0.7966(3) 0.0313(9) Uani 1 1 d .
C46 C 0.1271(3) 0.16434(13) 0.8404(3) 0.0321(9) Uani 1 1 d .
C47 C 0.4104(3) 0.27892(16) 0.8688(3) 0.0405(11) Uani 1 1 d .
C48 C 0.5140(3) 0.28829(15) 0.9139(2) 0.0325(9) Uani 1 1 d .
C49 C 0.5601(4) 0.32582(16) 0.8990(3) 0.0408(11) Uani 1 1 d .
H49 H 0.5285 0.3441 0.8581 0.049 Uiso 1 1 calc R
C50 C 0.6553(3) 0.33723(16) 0.9452(3) 0.0417(11) Uani 1 1 d .
C51 C 0.6971(5) 0.3793(2) 0.9382(4) 0.0621(16) Uani 1 1 d .
H51 H 0.6634 0.3991 0.9005 0.075 Uiso 1 1 calc R
C52 C 0.7856(5) 0.3911(2) 0.9859(5) 0.073(2) Uani 1 1 d .
H52 H 0.8113 0.4192 0.9817 0.088 Uiso 1 1 calc R
C53 C 0.8383(4) 0.3610(2) 1.0412(4) 0.0664(18) Uani 1 1 d .
H53 H 0.8994 0.3693 1.0731 0.080 Uiso 1 1 calc R
C54 C 0.8016(3) 0.31923(18) 1.0495(3) 0.0484(13) Uani 1 1 d .
H54 H 0.8382 0.2994 1.0860 0.058 Uiso 1 1 calc R
C55 C 0.7071(3) 0.30650(16) 1.0017(3) 0.0354(10) Uani 1 1 d .
C56 C 0.6622(3) 0.26571(14) 1.0143(2) 0.0296(9) Uani 1 1 d .
C57 C 0.5648(3) 0.25909(14) 0.9750(3) 0.0306(9) Uani 1 1 d .
C58 C 0.7165(3) 0.23132(16) 1.0723(2) 0.0346(9) Uani 1 1 d .
H58A H 0.6704 0.2085 1.0772 0.041 Uiso 1 1 calc R
H58B H 0.7413 0.2459 1.1216 0.041 Uiso 1 1 calc R
C59 C -0.1980(3) 0.29147(14) 0.5523(2) 0.0293(8) Uani 1 1 d .
C60 C -0.2139(3) 0.32041(14) 0.4880(2) 0.0293(8) Uani 1 1 d .
C61 C -0.3087(3) 0.33122(15) 0.4398(3) 0.0377(10) Uani 1 1 d .
H61 H -0.3634 0.3187 0.4498 0.045 Uiso 1 1 calc R
C62 C -0.3211(4) 0.35955(18) 0.3791(3) 0.0498(13) Uani 1 1 d .
H62 H -0.3841 0.3665 0.3491 0.060 Uiso 1 1 calc R
C63 C -0.2414(4) 0.3782(2) 0.3611(3) 0.0536(14) Uani 1 1 d .
H63 H -0.2510 0.3966 0.3185 0.064 Uiso 1 1 calc R
C64 C -0.1487(4) 0.36925(18) 0.4067(3) 0.0462(12) Uani 1 1 d .
H64 H -0.0955 0.3821 0.3949 0.055 Uiso 1 1 calc R
C65 C -0.1321(3) 0.34097(15) 0.4710(3) 0.0331(9) Uani 1 1 d .
C66 C -0.0378(3) 0.33410(15) 0.5212(3) 0.0356(10) Uani 1 1 d .
H66 H 0.0154 0.3476 0.5104 0.043 Uiso 1 1 calc R
C67 C -0.0218(3) 0.30831(15) 0.5853(3) 0.0344(9) Uani 1 1 d .
C68 C -0.1041(3) 0.28675(16) 0.6006(3) 0.0357(10) Uani 1 1 d .
C69 C 0.0798(3) 0.30379(16) 0.6385(3) 0.0381(10) Uani 1 1 d .
C70 C -0.0581(4) 0.2496(2) 0.8326(4) 0.0549(14) Uani 1 1 d .
H70 H -0.0642 0.2193 0.8206 0.066 Uiso 1 1 calc R
C71 C -0.2317(5) 0.2495(3) 0.8156(5) 0.084(2) Uani 1 1 d .
H71A H -0.2749 0.2637 0.7714 0.126 Uiso 1 1 calc R
H71B H -0.2579 0.2524 0.8582 0.126 Uiso 1 1 calc R
H71C H -0.2255 0.2183 0.8051 0.126 Uiso 1 1 calc R
C72 C -0.1328(6) 0.3178(3) 0.8505(6) 0.095(2) Uani 1 1 d U
H72A H -0.0793 0.3240 0.8953 0.142 Uiso 1 1 calc R
H72B H -0.1931 0.3269 0.8593 0.142 Uiso 1 1 calc R
H72C H -0.1238 0.3342 0.8078 0.142 Uiso 1 1 calc R
C73 C 0.1983(7) 0.3133(3) 0.9879(5) 0.100(3) Uani 1 1 d U
H73 H 0.2289 0.3388 0.9766 0.120 Uiso 1 1 calc R
C74 C 0.0788(9) 0.2821(4) 1.0440(7) 0.137(4) Uani 1 1 d U
H74A H 0.0103 0.2894 1.0274 0.205 Uiso 1 1 calc R
H74B H 0.0987 0.2766 1.0982 0.205 Uiso 1 1 calc R
H74C H 0.0902 0.2558 1.0177 0.205 Uiso 1 1 calc R
C75 C 0.1119(9) 0.3613(4) 1.0543(7) 0.130(3) Uani 1 1 d U
H75A H 0.1635 0.3818 1.0536 0.196 Uiso 1 1 calc R
H75B H 0.1073 0.3588 1.1055 0.196 Uiso 1 1 calc R
H75C H 0.0510 0.3723 1.0212 0.196 Uiso 1 1 calc R
C76 C 0.3279(13) 0.4654(5) 0.9857(11) 0.198(7) Uiso 1 1 d D
C77 C 0.4316(14) 0.4461(7) 0.9315(11) 0.207(7) Uiso 1 1 d .
C78 C 0.3752(14) 0.3764(5) 0.9813(12) 0.226(7) Uiso 1 1 d DU
C79 C 0.3074(4) 0.6030(3) 0.2901(4) 0.0708(18) Uani 1 1 d .
H79 H 0.3445 0.5847 0.2681 0.085 Uiso 1 1 calc R
C80 C 0.1718(6) 0.6094(3) 0.3395(6) 0.103(2) Uani 1 1 d U
H80A H 0.1967 0.6089 0.3943 0.154 Uiso 1 1 calc R
H80B H 0.1071 0.5968 0.3240 0.154 Uiso 1 1 calc R
H80C H 0.1692 0.6398 0.3217 0.154 Uiso 1 1 calc R
C81 C 0.2137(6) 0.5370(2) 0.2985(6) 0.092(3) Uani 1 1 d .
H81A H 0.2546 0.5236 0.2711 0.138 Uiso 1 1 calc R
H81B H 0.1462 0.5326 0.2703 0.138 Uiso 1 1 calc R
H81C H 0.2266 0.5232 0.3479 0.138 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O2 Ce1 O10 81.97(11) . .
O2 Ce1 O11 69.22(11) . .
O2 Ce1 O14 74.54(13) . .
O2 Ce1 O20 142.20(12) . .
O2 Ce1 C46 74.95(12) . .
O7 Ce1 O2 124.39(11) . .
O7 Ce1 O10 151.07(12) . .
O7 Ce1 O11 143.96(11) . .
O7 Ce1 O14 97.47(13) . .
O7 Ce1 O19 80.99(13) . .
O7 Ce1 O20 75.49(12) . .
O7 Ce1 C46 157.93(12) . .
O10 Ce1 O11 50.75(10) . .
O10 Ce1 C46 25.27(11) . .
O11 Ce1 C46 25.50(11) . .
O14 Ce1 O10 76.84(12) . .
O14 Ce1 O11 118.55(12) . .
O14 Ce1 O20 70.85(14) . .
O14 Ce1 C46 98.33(13) . .
O17 Ce1 O2 75.18(12) . .
O17 Ce1 O7 73.80(13) . .
O17 Ce1 O10 129.92(11) . .
O17 Ce1 O11 79.41(11) . .
O17 Ce1 O14 135.11(13) . .
O17 Ce1 O19 79.38(14) . .
O17 Ce1 O20 141.90(13) . .
O17 Ce1 C46 104.87(12) . .
O19 Ce1 O2 135.49(13) . .
O19 Ce1 O10 87.32(13) . .
O19 Ce1 O11 70.62(13) . .
O19 Ce1 O14 143.98(15) . .
O19 Ce1 O20 74.01(14) . .
O19 Ce1 C46 77.16(13) . .
O20 Ce1 O10 75.86(12) . .
O20 Ce1 O11 115.51(12) . .
O20 Ce1 C46 95.32(13) . .
O1 Ce2 O4 143.50(12) . .
O1 Ce2 O5 142.16(12) . .
O1 Ce2 O8 129.24(12) . .
O1 Ce2 O13 72.91(12) . .
O1 Ce2 O16 83.33(13) . .
O1 Ce2 O21 68.11(12) . .
O1 Ce2 O22 76.61(13) . .
O1 Ce2 C23 151.67(13) . .
O4 Ce2 O5 51.25(10) . .
O4 Ce2 O21 76.52(11) . .
O4 Ce2 O22 83.60(14) . .
O4 Ce2 C23 25.22(12) . .
O5 Ce2 C23 26.04(12) . .
O8 Ce2 O4 84.54(11) . .
O8 Ce2 O5 72.54(11) . .
O8 Ce2 O13 72.60(11) . .
O8 Ce2 O16 72.92(13) . .
O8 Ce2 O21 140.81(12) . .
O8 Ce2 O22 141.23(13) . .
O8 Ce2 C23 77.86(12) . .
O13 Ce2 O4 139.48(12) . .
O13 Ce2 O5 89.50(11) . .
O13 Ce2 O21 140.30(11) . .
O13 Ce2 O22 93.61(15) . .
O13 Ce2 C23 115.12(13) . .
O16 Ce2 O4 96.72(12) . .
O16 Ce2 O5 134.41(12) . .
O16 Ce2 O13 107.41(13) . .
O16 Ce2 O21 75.61(13) . .
O16 Ce2 O22 145.18(15) . .
O16 Ce2 C23 116.91(12) . .
O21 Ce2 O5 117.17(11) . .
O21 Ce2 C23 96.53(12) . .
O22 Ce2 O5 71.26(12) . .
O22 Ce2 O21 70.61(14) . .
O22 Ce2 C23 75.80(13) . .
C1 O1 Ce2 141.9(3) . .
C1 O2 Ce1 141.7(3) . .
C11 O3 H3 104(4) . .
C23 O4 Ce2 97.0(3) . .
C23 O5 Ce2 91.8(2) . .
C22 O6 H6 109(4) . .
C24 O7 Ce1 146.6(3) . .
C24 O8 Ce2 140.9(3) . .
C34 O9 H9 109.5 . .
C46 O10 Ce1 95.7(3) . .
C46 O11 Ce1 93.3(2) . .
C45 O12 H12 101(4) . .
C47 O13 Ce2 163.2(3) . .
C47 O14 Ce1 108.9(3) . .
C57 O15 H15 110(4) . .
C69 O16 Ce2 138.5(3) . .
C69 O17 Ce1 151.2(3) . .
C68 O18 H18 109.5 . .
C70 O19 Ce1 144.2(4) . .
C73 O20 Ce1 122.8(5) . .
Ce2 O21 H21A 110.4 . .
Ce2 O21 H21B 144(5) . .
H21A O21 H21B 101.0 . .
Ce2 O22 H22A 109.5 . .
Ce2 O22 H22B 130(5) . .
H22A O22 H22B 113.7 . .
C70 N1 C71 122.9(6) . .
C70 N1 C72 120.5(6) . .
C72 N1 C71 116.5(6) . .
C73 N2 C74 123.4(9) . .
C73 N2 C75 120.9(9) . .
C74 N2 C75 115.7(9) . .
C79 N3 C80 120.6(6) . .
C79 N3 C81 123.1(6) . .
C80 N3 C81 116.2(6) . .
C76 N4 C77 95.3(14) . .
C76 N4 C78 147.1(15) . .
C77 N4 C78 117.6(15) . .
O1 C1 O2 123.6(4) . .
O1 C1 C2 118.4(4) . .
O2 C1 C2 118.0(4) . .
C3 C2 C1 119.4(4) . .
C3 C2 C11 118.4(4) . .
C11 C2 C1 122.2(4) . .
C2 C3 H3A 118.9 . .
C2 C3 C4 122.2(4) . .
C4 C3 H3A 118.9 . .
C3 C4 C5 122.0(5) . .
C3 C4 C9 118.9(4) . .
C5 C4 C9 119.1(5) . .
C4 C5 H5 119.5 . .
C6 C5 C4 120.9(5) . .
C6 C5 H5 119.5 . .
C5 C6 H6A 119.9 . .
C5 C6 C7 120.2(5) . .
C7 C6 H6A 119.9 . .
C6 C7 H7 119.5 . .
C8 C7 C6 121.1(5) . .
C8 C7 H7 119.5 . .
C7 C8 H8 119.5 . .
C7 C8 C9 121.1(5) . .
C9 C8 H8 119.5 . .
C4 C9 C10 119.5(4) . .
C8 C9 C4 117.6(4) . .
C8 C9 C10 122.9(4) . .
C9 C10 C12 121.0(4) . .
C11 C10 C9 118.9(4) . .
C11 C10 C12 120.1(4) . .
O3 C11 C2 119.4(4) . .
C10 C11 O3 118.5(4) . .
C10 C11 C2 122.1(4) . .
C10 C12 H12A 108.7 . .
C10 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C13 C12 C10 114.4(4) 2_646 .
C13 C12 H12A 108.7 2_646 .
C13 C12 H12B 108.7 2_646 .
C14 C13 C12 120.8(4) . 2_656
C22 C13 C12 119.9(4) . 2_656
C22 C13 C14 119.3(4) . .
C13 C14 C15 122.9(4) . .
C13 C14 C19 120.1(4) . .
C19 C14 C15 117.0(5) . .
C14 C15 H15A 119.5 . .
C16 C15 C14 121.0(5) . .
C16 C15 H15A 119.5 . .
C15 C16 H16 119.3 . .
C15 C16 C17 121.4(5) . .
C17 C16 H16 119.3 . .
C16 C17 H17 120.3 . .
C18 C17 C16 119.5(5) . .
C18 C17 H17 120.3 . .
C17 C18 H18A 119.6 . .
C17 C18 C19 120.8(5) . .
C19 C18 H18A 119.6 . .
C18 C19 C14 120.1(4) . .
C20 C19 C14 118.4(4) . .
C20 C19 C18 121.5(5) . .
C19 C20 H20 119.0 . .
C21 C20 C19 122.0(4) . .
C21 C20 H20 119.0 . .
C20 C21 C22 118.8(4) . .
C20 C21 C23 119.6(4) . .
C22 C21 C23 121.6(4) . .
O6 C22 C13 119.0(4) . .
O6 C22 C21 119.8(4) . .
C13 C22 C21 121.2(4) . .
O4 C23 Ce2 57.7(2) . .
O4 C23 O5 119.9(4) . .
O4 C23 C21 120.9(4) . .
O5 C23 Ce2 62.2(2) . .
O5 C23 C21 119.2(4) . .
C21 C23 Ce2 177.4(3) . .
O7 C24 O8 123.6(4) . .
O7 C24 C25 118.7(4) . .
O8 C24 C25 117.7(4) . .
C26 C25 C24 119.9(4) . .
C26 C25 C34 118.4(4) . .
C34 C25 C24 121.6(4) . .
C25 C26 H26 119.2 . .
C25 C26 C27 121.5(4) . .
C27 C26 H26 119.2 . .
C26 C27 C28 121.3(5) . .
C26 C27 C32 119.8(4) . .
C28 C27 C32 118.8(5) . .
C27 C28 H28 119.5 . .
C29 C28 C27 120.9(7) . .
C29 C28 H28 119.5 . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.1(7) . .
C30 C29 H29 120.0 . .
C29 C30 H30 119.7 . .
C31 C30 C29 120.5(6) . .
C31 C30 H30 119.7 . .
C30 C31 H31 119.2 . .
C30 C31 C32 121.7(5) . .
C32 C31 H31 119.2 . .
C27 C32 C31 117.9(4) . .
C27 C32 C33 119.1(4) . .
C33 C32 C31 123.0(4) . .
C32 C33 C35 120.6(4) . .
C34 C33 C32 119.6(4) . .
C34 C33 C35 119.8(4) . .
O9 C34 C25 120.5(4) . .
O9 C34 C33 118.1(4) . .
C33 C34 C25 121.3(4) . .
C33 C35 H35A 108.4 . .
C33 C35 H35B 108.4 . .
C33 C35 C36 115.5(4) . 2_556
H35A C35 H35B 107.5 . .
C36 C35 H35A 108.4 2_556 .
C36 C35 H35B 108.4 2_556 .
C37 C36 C35 122.7(4) . 2_546
C45 C36 C35 118.5(4) . 2_546
C45 C36 C37 118.7(4) . .
C36 C37 C38 123.2(4) . .
C42 C37 C36 120.0(4) . .
C42 C37 C38 116.8(4) . .
C37 C38 H38 119.4 . .
C39 C38 C37 121.1(5) . .
C39 C38 H38 119.4 . .
C38 C39 H39 119.3 . .
C38 C39 C40 121.5(5) . .
C40 C39 H39 119.3 . .
C39 C40 H40 120.2 . .
C41 C40 C39 119.7(5) . .
C41 C40 H40 120.2 . .
C40 C41 H41 119.5 . .
C40 C41 C42 120.9(5) . .
C42 C41 H41 119.5 . .
C37 C42 C41 119.9(4) . .
C43 C42 C37 119.4(4) . .
C43 C42 C41 120.7(4) . .
C42 C43 H43 119.4 . .
C44 C43 C42 121.2(4) . .
C44 C43 H43 119.4 . .
C43 C44 C45 119.6(4) . .
C43 C44 C46 119.8(4) . .
C45 C44 C46 120.6(4) . .
O12 C45 C36 118.5(4) . .
O12 C45 C44 120.5(4) . .
C36 C45 C44 121.0(4) . .
O10 C46 Ce1 59.0(2) . .
O10 C46 O11 120.1(4) . .
O10 C46 C44 120.3(4) . .
O11 C46 Ce1 61.2(2) . .
O11 C46 C44 119.6(4) . .
C44 C46 Ce1 176.1(3) . .
O13 C47 C48 120.6(5) . .
O14 C47 O13 121.0(4) . .
O14 C47 C48 118.5(4) . .
C49 C48 C47 120.0(4) . .
C49 C48 C57 119.3(4) . .
C57 C48 C47 120.6(4) . .
C48 C49 H49 119.6 . .
C48 C49 C50 120.9(4) . .
C50 C49 H49 119.6 . .
C51 C50 C49 121.2(5) . .
C51 C50 C55 119.8(5) . .
C55 C50 C49 118.9(4) . .
C50 C51 H51 119.6 . .
C52 C51 C50 120.8(6) . .
C52 C51 H51 119.6 . .
C51 C52 H52 119.9 . .
C51 C52 C53 120.2(5) . .
C53 C52 H52 119.9 . .
C52 C53 H53 119.4 . .
C54 C53 C52 121.2(6) . .
C54 C53 H53 119.4 . .
C53 C54 H54 120.1 . .
C53 C54 C55 119.7(6) . .
C55 C54 H54 120.1 . .
C50 C55 C54 118.1(4) . .
C50 C55 C56 120.5(4) . .
C56 C55 C54 121.2(5) . .
C55 C56 C58 121.9(4) . .
C57 C56 C55 118.1(4) . .
C57 C56 C58 119.9(4) . .
O15 C57 C48 120.2(4) . .
O15 C57 C56 118.4(4) . .
C56 C57 C48 121.4(4) . .
C56 C58 H58A 108.6 . .
C56 C58 H58B 108.6 . .
C56 C58 C59 114.5(4) . 4_666
H58A C58 H58B 107.6 . .
C59 C58 H58A 108.6 4_666 .
C59 C58 H58B 108.6 4_666 .
C60 C59 C58 121.3(4) . 4_465
C68 C59 C58 119.8(4) . 4_465
C68 C59 C60 118.7(4) . .
C59 C60 C65 119.7(4) . .
C61 C60 C59 122.9(4) . .
C61 C60 C65 117.3(4) . .
C60 C61 H61 119.4 . .
C62 C61 C60 121.2(4) . .
C62 C61 H61 119.4 . .
C61 C62 H62 119.3 . .
C61 C62 C63 121.3(4) . .
C63 C62 H62 119.3 . .
C62 C63 H63 120.3 . .
C64 C63 C62 119.5(5) . .
C64 C63 H63 120.3 . .
C63 C64 H64 119.3 . .
C63 C64 C65 121.3(5) . .
C65 C64 H64 119.3 . .
C64 C65 C60 119.3(4) . .
C66 C65 C60 118.9(4) . .
C66 C65 C64 121.8(4) . .
C65 C66 H66 119.0 . .
C67 C66 C65 122.1(4) . .
C67 C66 H66 119.0 . .
C66 C67 C68 118.6(4) . .
C66 C67 C69 119.7(4) . .
C68 C67 C69 121.7(4) . .
O18 C68 C59 118.2(4) . .
O18 C68 C67 120.0(4) . .
C59 C68 C67 121.8(4) . .
O16 C69 O17 122.8(4) . .
O16 C69 C67 119.6(4) . .
O17 C69 C67 117.6(4) . .
O19 C70 N1 125.3(6) . .
O19 C70 H70 117.3 . .
N1 C70 H70 117.3 . .
N1 C71 H71A 109.5 . .
N1 C71 H71B 109.5 . .
N1 C71 H71C 109.5 . .
H71A C71 H71B 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N1 C72 H72A 109.5 . .
N1 C72 H72B 109.5 . .
N1 C72 H72C 109.5 . .
H72A C72 H72B 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O20 C73 N2 122.3(10) . .
O20 C73 H73 118.8 . .
N2 C73 H73 118.8 . .
N2 C74 H74A 109.5 . .
N2 C74 H74B 109.5 . .
N2 C74 H74C 109.5 . .
H74A C74 H74B 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N2 C75 H75A 109.5 . .
N2 C75 H75B 109.5 . .
N2 C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O24 C76 N4 92.8(13) . .
O23 C79 N3 126.9(7) . .
O23 C79 H79 116.6 . .
N3 C79 H79 116.6 . .
N3 C80 H80A 109.5 . .
N3 C80 H80B 109.5 . .
N3 C80 H80C 109.5 . .
H80A C80 H80B 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N3 C81 H81A 109.5 . .
N3 C81 H81B 109.5 . .
N3 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O2 2.479(3) .
Ce1 O7 2.439(3) .
Ce1 O10 2.539(3) .
Ce1 O11 2.586(3) .
Ce1 O14 2.484(3) .
Ce1 O17 2.429(3) .
Ce1 O19 2.467(4) .
Ce1 O20 2.530(4) .
Ce1 C46 2.947(4) .
Ce2 O1 2.402(3) .
Ce2 O4 2.490(3) .
Ce2 O5 2.586(3) .
Ce2 O8 2.451(3) .
Ce2 O13 2.471(4) .
Ce2 O16 2.452(3) .
Ce2 O21 2.556(3) .
Ce2 O22 2.553(4) .
Ce2 C23 2.923(4) .
O1 C1 1.252(6) .
O2 C1 1.256(6) .
O3 H3 0.818(11) .
O3 C11 1.370(5) .
O4 C23 1.255(6) .
O5 C23 1.283(6) .
O6 H6 0.820(11) .
O6 C22 1.366(6) .
O7 C24 1.249(6) .
O8 C24 1.264(6) .
O9 H9 0.8200 .
O9 C34 1.352(6) .
O10 C46 1.265(5) .
O11 C46 1.271(5) .
O12 H12 0.819(11) .
O12 C45 1.351(6) .
O13 C47 1.254(6) .
O14 C47 1.247(7) .
O15 H15 0.820(11) .
O15 C57 1.356(5) .
O16 C69 1.247(6) .
O17 C69 1.266(6) .
O18 H18 0.8200 .
O18 C68 1.361(6) .
O19 C70 1.243(7) .
O20 C73 1.230(9) .
O21 H21A 0.8774 .
O21 H21B 0.875(11) .
O22 H22A 0.8558 .
O22 H22B 0.879(11) .
O23 C79 1.220(9) .
O24 C76 1.245(10) .
N1 C70 1.287(7) .
N1 C71 1.453(8) .
N1 C72 1.438(9) .
N2 C73 1.351(11) .
N2 C74 1.397(12) .
N2 C75 1.448(12) .
N3 C79 1.311(8) .
N3 C80 1.418(9) .
N3 C81 1.434(9) .
N4 C76 1.387(9) .
N4 C77 1.44(2) .
N4 C78 1.478(9) .
C1 C2 1.486(6) .
C2 C3 1.368(7) .
C2 C11 1.424(6) .
C3 H3A 0.9300 .
C3 C4 1.403(7) .
C4 C5 1.411(7) .
C4 C9 1.420(7) .
C5 H5 0.9300 .
C5 C6 1.359(9) .
C6 H6A 0.9300 .
C6 C7 1.376(9) .
C7 H7 0.9300 .
C7 C8 1.360(7) .
C8 H8 0.9300 .
C8 C9 1.416(7) .
C9 C10 1.432(6) .
C10 C11 1.369(6) .
C10 C12 1.524(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.523(6) 2_646
C13 C12 1.523(6) 2_656
C13 C14 1.418(7) .
C13 C22 1.379(6) .
C14 C15 1.422(6) .
C14 C19 1.421(7) .
C15 H15A 0.9300 .
C15 C16 1.364(8) .
C16 H16 0.9300 .
C16 C17 1.392(9) .
C17 H17 0.9300 .
C17 C18 1.365(8) .
C18 H18A 0.9300 .
C18 C19 1.409(7) .
C19 C20 1.409(6) .
C20 H20 0.9300 .
C20 C21 1.371(7) .
C21 C22 1.431(6) .
C21 C23 1.487(6) .
C24 C25 1.494(6) .
C25 C26 1.374(7) .
C25 C34 1.430(6) .
C26 H26 0.9300 .
C26 C27 1.401(7) .
C27 C28 1.411(8) .
C27 C32 1.415(7) .
C28 H28 0.9300 .
C28 C29 1.368(10) .
C29 H29 0.9300 .
C29 C30 1.393(10) .
C30 H30 0.9300 .
C30 C31 1.343(8) .
C31 H31 0.9300 .
C31 C32 1.423(6) .
C32 C33 1.415(7) .
C33 C34 1.379(6) .
C33 C35 1.520(6) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 C36 1.525(6) 2_556
C36 C35 1.525(6) 2_546
C36 C37 1.424(7) .
C36 C45 1.390(6) .
C37 C38 1.431(6) .
C37 C42 1.420(7) .
C38 H38 0.9300 .
C38 C39 1.353(8) .
C39 H39 0.9300 .
C39 C40 1.404(9) .
C40 H40 0.9300 .
C40 C41 1.344(7) .
C41 H41 0.9300 .
C41 C42 1.426(7) .
C42 C43 1.405(6) .
C43 H43 0.9300 .
C43 C44 1.368(6) .
C44 C45 1.431(6) .
C44 C46 1.486(5) .
C47 C48 1.495(6) .
C48 C49 1.366(7) .
C48 C57 1.435(6) .
C49 H49 0.9300 .
C49 C50 1.417(7) .
C50 C51 1.412(7) .
C50 C55 1.417(7) .
C51 H51 0.9300 .
C51 C52 1.356(10) .
C52 H52 0.9300 .
C52 C53 1.396(10) .
C53 H53 0.9300 .
C53 C54 1.379(8) .
C54 H54 0.9300 .
C54 C55 1.429(7) .
C55 C56 1.426(6) .
C56 C57 1.380(6) .
C56 C58 1.516(6) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58 C59 1.532(6) 4_666
C59 C58 1.532(6) 4_465
C59 C60 1.422(6) .
C59 C68 1.381(6) .
C60 C61 1.421(6) .
C60 C65 1.432(6) .
C61 H61 0.9300 .
C61 C62 1.365(7) .
C62 H62 0.9300 .
C62 C63 1.390(8) .
C63 H63 0.9300 .
C63 C64 1.369(7) .
C64 H64 0.9300 .
C64 C65 1.410(7) .
C65 C66 1.407(6) .
C66 H66 0.9300 .
C66 C67 1.364(7) .
C67 C68 1.437(6) .
C67 C69 1.498(6) .
C70 H70 0.9300 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 H73 0.9300 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C79 H79 0.9300 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
