#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219690.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_7219690
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         'C3 N O, C73.5 H56 N1.5 Nd2 O22, C3 H7 N O'
_chemical_formula_sum            'C79.5 H71.5 N3.5 Nd2 O24'
_chemical_formula_weight         1748.31
_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             2014-12-18
_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                 107.0015(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.21191(16)
_cell_length_b                   29.7396(3)
_cell_length_c                   18.3087(3)
_cell_measurement_reflns_used    10050
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      71.9383
_cell_measurement_theta_min      2.9264
_cell_volume                     7400.11(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   -4.00   22.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -90.0000 26

  2 omega  -62.00  -32.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -30.0000 30

  3 omega   18.00   57.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 39

  4 omega   -5.00   26.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000 -180.0000 31

  5 omega  -49.00   30.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  -30.0000 79

  6 omega -114.00  -58.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -25.0000    0.0000 56

  7 omega   -8.00   24.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -180.0000 32

  8 omega  -42.00   30.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  120.0000 72

  9 omega  -63.00  -12.00   1.0000   29.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000 -180.0000 51

 10 omega   85.00  158.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066   77.0000 -150.0000 73

 11 omega   42.00   79.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000  -90.0000 37

 12 omega   39.00   93.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -25.0000 -150.0000 54

 13 omega   43.00   94.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -50.0000   90.0000 51

 14 omega   66.00   91.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -25.0000  150.0000 25

 15 omega   40.00   96.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066 -111.0000  120.0000 56

 16 omega   44.00   77.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000  120.0000 33

 17 omega   39.00   64.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -37.0000 -150.0000 25

 18 omega   47.00  168.00   1.0000   41.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4066  -12.0000    0.0000 121

 19 omega   -4.00   42.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 46
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0114856000
_diffrn_orient_matrix_UB_12      0.0267319000
_diffrn_orient_matrix_UB_13      -0.0689880000
_diffrn_orient_matrix_UB_21      -0.0736906000
_diffrn_orient_matrix_UB_22      -0.0317775000
_diffrn_orient_matrix_UB_23      -0.0545113000
_diffrn_orient_matrix_UB_31      -0.0853607000
_diffrn_orient_matrix_UB_32      0.0309561000
_diffrn_orient_matrix_UB_33      0.0036183000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26071
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.25
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    11.280
_exptl_absorpt_correction_T_max  0.31010
_exptl_absorpt_correction_T_min  0.18106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3506
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0527P)²+8.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                10546
_reflns_number_total             13073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00263j2.cif
_cod_data_source_block           Nd-p21c
_cod_depositor_comments
'Adding full bibliography for 7219688--7219700.cif.'
_cod_original_cell_volume        7400.10(16)
_cod_original_formula_sum        'C79.50 H71.5 N3.50 Nd2 O24'
_cod_database_code               7219690
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C30H30O6N2Nd2
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#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
_atom_site_disorder_assembly
_atom_site_disorder_group
C76 C 0.1826(5) 0.4655(3) 0.0079(5) 0.183(4) Uiso 1 1 d D . .
O7 O 0.30150(19) 0.18275(8) 0.10880(15) 0.0405(7) Uani 1 1 d . . .
O8 O 0.41418(18) 0.18632(8) 0.21993(15) 0.0391(7) Uani 1 1 d . . .
O9 O 0.54091(19) 0.12388(8) 0.26453(15) 0.0434(8) Uani 1 1 d . . .
H9 H 0.5148 0.1485 0.2637 0.065 Uiso 1 1 calc R . .
O10 O 0.3161(2) 0.33817(8) 0.17276(16) 0.0453(8) Uani 1 1 d . . .
O11 O 0.25340(18) 0.37767(8) 0.24927(16) 0.0425(7) Uani 1 1 d . . .
O12 O 0.27577(19) 0.46292(9) 0.26023(18) 0.0571(8) Uani 1 1 d . . .
H12 H 0.2602 0.4380 0.2719 0.086 Uiso 1 1 calc R . .
O13 O 0.34852(18) 0.32121(10) 0.37760(18) 0.0517(9) Uani 1 1 d . . .
O14 O 0.40787(18) 0.27961(10) 0.30030(16) 0.0471(8) Uani 1 1 d . . .
O15 O 0.59067(19) 0.26037(11) 0.33481(16) 0.0553(9) Uani 1 1 d . . .
H15 H 0.5349 0.2642 0.3062 0.083 Uiso 1 1 calc R . .
O16 O 1.1246(2) 0.19745(10) 0.69462(16) 0.0571(9) Uani 1 1 d . . .
O17 O 1.13667(19) 0.24727(11) 0.61043(18) 0.0576(10) Uani 1 1 d . . .
O18 O 0.98345(17) 0.27474(9) 0.50633(16) 0.0419(7) Uani 1 1 d D . .
O19 O 0.47295(19) 0.26663(11) 0.15472(18) 0.0550(9) Uani 1 1 d . . .
O20 O 0.2838(2) 0.27672(9) 0.03653(16) 0.0519(8) Uani 1 1 d D . .
O21 O 0.19536(19) 0.30747(9) 0.45916(14) 0.0414(7) Uani 1 1 d . . .
H21A H 0.2000 0.2786 0.4625 0.062 Uiso 1 1 d R . .
H21B H 0.1455 0.3160 0.4737 0.062 Uiso 1 1 d R . .
O22 O 0.00739(19) 0.31520(10) 0.34055(19) 0.0586(9) Uani 1 1 d . . .
H22A H -0.0116 0.2890 0.3236 0.088 Uiso 1 1 d R . .
H22B H -0.0339 0.3346 0.3159 0.088 Uiso 1 1 d R . .
Nd1 Nd 0.312764(12) 0.257308(5) 0.175125(10) 0.02347(4) Uani 1 1 d . . .
Nd2 Nd 0.173423(12) 0.331455(6) 0.322824(11) 0.02491(4) Uani 1 1 d . . .
C79 C 0.8084(3) 0.39586(19) 0.2916(3) 0.0673(16) Uani 1 1 d . . .
H79 H 0.8476 0.4143 0.2716 0.081 Uiso 1 1 calc R . .
C80 C 0.7126(4) 0.46184(19) 0.2983(4) 0.091(2) Uani 1 1 d U . .
H80A H 0.7268 0.4758 0.3476 0.136 Uiso 1 1 calc R . .
H80B H 0.6443 0.4660 0.2712 0.136 Uiso 1 1 calc R . .
H80C H 0.7524 0.4753 0.2699 0.136 Uiso 1 1 calc R . .
O24 O 0.2344(10) 0.4440(5) -0.0221(8) 0.193(4) Uiso 0.559(7) 1 d P A 1
C81 C 0.6696(5) 0.3898(2) 0.3390(4) 0.113(2) Uani 1 1 d U . .
H81A H 0.6624 0.3598 0.3186 0.169 Uiso 1 1 calc R . .
H81B H 0.6065 0.4042 0.3262 0.169 Uiso 1 1 calc R . .
H81C H 0.6967 0.3885 0.3936 0.169 Uiso 1 1 calc R . .
O5 O 0.06090(18) 0.39841(8) 0.27213(15) 0.0416(7) Uani 1 1 d . . .
O6 O -0.05044(19) 0.46480(8) 0.21361(15) 0.0414(7) Uani 1 1 d . . .
H6 H -0.0223 0.4406 0.2158 0.062 Uiso 1 1 calc R . .
C1 C 0.1857(3) 0.21671(11) 0.3008(2) 0.0330(9) Uani 1 1 d . . .
C2 C 0.1297(3) 0.17577(11) 0.3087(2) 0.0321(9) Uani 1 1 d . . .
C3 C 0.0453(3) 0.18053(13) 0.3296(2) 0.0408(10) Uani 1 1 d . . .
H3 H 0.0265 0.2091 0.3408 0.049 Uiso 1 1 calc R . .
C4 C -0.0139(3) 0.14341(13) 0.3344(2) 0.0412(10) Uani 1 1 d . . .
C5 C -0.1016(3) 0.14810(16) 0.3548(3) 0.0631(13) Uani 1 1 d . . .
H5 H -0.1214 0.1765 0.3655 0.076 Uiso 1 1 calc R . .
C6 C -0.1578(3) 0.11173(17) 0.3592(3) 0.0654(14) Uani 1 1 d . . .
H6A H -0.2167 0.1156 0.3710 0.078 Uiso 1 1 calc R . .
C7 C -0.1274(3) 0.06904(16) 0.3461(3) 0.0575(13) Uani 1 1 d . . .
H7 H -0.1649 0.0442 0.3513 0.069 Uiso 1 1 calc R . .
C8 C -0.0432(3) 0.06286(14) 0.3258(2) 0.0444(11) Uani 1 1 d . . .
H8 H -0.0249 0.0339 0.3165 0.053 Uiso 1 1 calc R . .
C9 C 0.0168(3) 0.09948(12) 0.3184(2) 0.0367(9) Uani 1 1 d . . .
C10 C 0.1040(3) 0.09451(12) 0.2953(2) 0.0343(9) Uani 1 1 d . . .
C11 C 0.1583(3) 0.13198(12) 0.2919(2) 0.0354(9) Uani 1 1 d . . .
C12 C 0.1356(3) 0.04886(11) 0.2745(2) 0.0365(10) Uani 1 1 d . . .
H12A H 0.1474 0.0293 0.3187 0.044 Uiso 1 1 calc R . .
H12B H 0.1974 0.0522 0.2626 0.044 Uiso 1 1 calc R . .
C13 C 0.0940(2) 0.41955(11) 0.3352(2) 0.0329(9) Uani 1 1 d . . .
C14 C 0.0517(2) 0.46410(11) 0.3446(2) 0.0333(9) Uani 1 1 d . . .
C15 C 0.0828(3) 0.48634(12) 0.4134(2) 0.0403(10) Uani 1 1 d . . .
H15A H 0.1312 0.4733 0.4533 0.048 Uiso 1 1 calc R . .
C16 C 0.0436(3) 0.52812(12) 0.4252(2) 0.0397(10) Uani 1 1 d . . .
C17 C 0.0768(3) 0.55034(15) 0.4961(3) 0.0552(13) Uani 1 1 d . . .
H17 H 0.1274 0.5379 0.5352 0.066 Uiso 1 1 calc R . .
C18 C 0.0351(4) 0.59027(15) 0.5077(3) 0.0591(14) Uani 1 1 d . . .
H18A H 0.0595 0.6055 0.5538 0.071 Uiso 1 1 calc R . .
C19 C -0.0422(3) 0.60763(14) 0.4520(3) 0.0544(12) Uani 1 1 d . . .
H19 H -0.0723 0.6338 0.4617 0.065 Uiso 1 1 calc R . .
C20 C -0.0764(3) 0.58737(13) 0.3822(2) 0.0454(11) Uani 1 1 d . . .
H20 H -0.1293 0.5999 0.3453 0.054 Uiso 1 1 calc R . .
C21 C -0.0322(3) 0.54746(12) 0.3654(2) 0.0361(9) Uani 1 1 d . . .
C22 C -0.0619(2) 0.52611(11) 0.2927(2) 0.0320(9) Uani 1 1 d . . .
C23 C -0.0205(2) 0.48539(11) 0.2832(2) 0.0321(9) Uani 1 1 d . . .
C24 C 0.3716(2) 0.16477(11) 0.1590(2) 0.0308(8) Uani 1 1 d . . .
C25 C 0.4067(2) 0.11896(11) 0.1483(2) 0.0308(9) Uani 1 1 d . . .
C26 C 0.3574(3) 0.09432(12) 0.0850(2) 0.0385(10) Uani 1 1 d . . .
H26 H 0.3030 0.1069 0.0496 0.046 Uiso 1 1 calc R . .
C27 C 0.3872(3) 0.05080(12) 0.0728(2) 0.0364(9) Uani 1 1 d . . .
C28 C 0.3359(3) 0.02595(14) 0.0078(2) 0.0470(11) Uani 1 1 d . . .
H28 H 0.2831 0.0390 -0.0285 0.056 Uiso 1 1 calc R . .
C29 C 0.3629(3) -0.01695(14) -0.0023(3) 0.0556(13) Uani 1 1 d . . .
H29 H 0.3267 -0.0336 -0.0441 0.067 Uiso 1 1 calc R . .
C30 C 0.4449(3) -0.03598(13) 0.0501(3) 0.0551(12) Uani 1 1 d . . .
H30 H 0.4632 -0.0652 0.0424 0.066 Uiso 1 1 calc R . .
C31 C 0.4985(3) -0.01273(12) 0.1120(2) 0.0413(10) Uani 1 1 d . . .
H31 H 0.5543 -0.0259 0.1449 0.050 Uiso 1 1 calc R . .
C32 C 0.4708(3) 0.03132(12) 0.1275(2) 0.0356(9) Uani 1 1 d . . .
C33 C 0.5230(2) 0.05685(11) 0.1930(2) 0.0309(8) Uani 1 1 d . . .
C34 C 0.4904(2) 0.09968(11) 0.2023(2) 0.0319(9) Uani 1 1 d . . .
C35 C 0.6167(3) 0.03935(11) 0.2497(2) 0.0369(10) Uani 1 1 d . . .
H35A H 0.6658 0.0350 0.2230 0.044 Uiso 1 1 calc R . .
H35B H 0.6415 0.0622 0.2884 0.044 Uiso 1 1 calc R . .
C36 C 0.3051(2) 0.37426(11) 0.2038(2) 0.0328(9) Uani 1 1 d . . .
C37 C 0.3557(2) 0.41577(11) 0.1888(2) 0.0327(9) Uani 1 1 d . . .
C38 C 0.4216(3) 0.41266(13) 0.1477(2) 0.0481(11) Uani 1 1 d . . .
H38 H 0.4316 0.3850 0.1275 0.058 Uiso 1 1 calc R . .
C39 C 0.4746(3) 0.45026(14) 0.1352(3) 0.0508(11) Uani 1 1 d . . .
C40 C 0.5429(4) 0.4470(2) 0.0928(3) 0.0851(16) Uani 1 1 d U . .
H40 H 0.5511 0.4197 0.0708 0.102 Uiso 1 1 calc R . .
C41 C 0.5971(5) 0.4833(2) 0.0837(4) 0.1007(17) Uani 1 1 d U . .
H41 H 0.6444 0.4802 0.0581 0.121 Uiso 1 1 calc R . .
C42 C 0.5814(4) 0.52527(18) 0.1129(3) 0.0745(14) Uani 1 1 d U . .
H42 H 0.6170 0.5502 0.1053 0.089 Uiso 1 1 calc R . .
C43 C 0.5150(3) 0.52971(13) 0.1518(2) 0.0479(11) Uani 1 1 d . . .
H43 H 0.5046 0.5579 0.1699 0.058 Uiso 1 1 calc R . .
C44 C 0.4605(3) 0.49252(12) 0.1659(2) 0.0373(10) Uani 1 1 d . . .
C45 C 0.3940(3) 0.49560(11) 0.2106(2) 0.0337(9) Uani 1 1 d . . .
C46 C 0.3403(3) 0.45839(12) 0.2194(2) 0.0357(9) Uani 1 1 d . . .
C47 C 0.4191(3) 0.30279(13) 0.3607(2) 0.0385(10) Uani 1 1 d . . .
C48 C 0.5211(2) 0.30710(12) 0.4143(2) 0.0341(9) Uani 1 1 d . . .
C49 C 0.5368(2) 0.33289(12) 0.4786(2) 0.0347(9) Uani 1 1 d . . .
H49 H 0.4832 0.3460 0.4898 0.042 Uiso 1 1 calc R . .
C50 C 0.6320(2) 0.34019(12) 0.5284(2) 0.0329(9) Uani 1 1 d . . .
C51 C 0.6473(3) 0.36803(14) 0.5927(2) 0.0440(11) Uani 1 1 d . . .
H51 H 0.5933 0.3805 0.6041 0.053 Uiso 1 1 calc R . .
C52 C 0.7399(3) 0.37714(15) 0.6389(2) 0.0520(12) Uani 1 1 d . . .
H52 H 0.7489 0.3954 0.6817 0.062 Uiso 1 1 calc R . .
C53 C 0.8213(3) 0.35859(14) 0.6211(2) 0.0488(12) Uani 1 1 d . . .
H53 H 0.8847 0.3654 0.6510 0.059 Uiso 1 1 calc R . .
C54 C 0.8075(3) 0.33066(12) 0.5600(2) 0.0362(10) Uani 1 1 d . . .
H54 H 0.8624 0.3183 0.5498 0.043 Uiso 1 1 calc R . .
C55 C 0.7135(2) 0.31960(12) 0.5115(2) 0.0302(9) Uani 1 1 d . . .
C56 C 0.6980(2) 0.29079(12) 0.4476(2) 0.0302(9) Uani 1 1 d . . .
C57 C 0.6037(2) 0.28602(12) 0.3989(2) 0.0348(9) Uani 1 1 d . . .
C58 C 0.7829(2) 0.26748(13) 0.4278(2) 0.0339(9) Uani 1 1 d . . .
H58A H 0.8295 0.2902 0.4225 0.041 Uiso 1 1 calc R . .
H58B H 0.7574 0.2528 0.3787 0.041 Uiso 1 1 calc R . .
C59 C 1.0876(3) 0.21897(13) 0.6347(2) 0.0397(10) Uani 1 1 d . . .
C60 C 0.9845(2) 0.20984(12) 0.5873(2) 0.0324(9) Uani 1 1 d . . .
C61 C 0.9368(3) 0.17248(13) 0.6003(2) 0.0415(10) Uani 1 1 d . . .
H61 H 0.9679 0.1538 0.6409 0.050 Uiso 1 1 calc R . .
C62 C 0.8413(3) 0.16113(13) 0.5541(2) 0.0434(10) Uani 1 1 d . . .
C63 C 0.7980(3) 0.11910(16) 0.5601(3) 0.0577(12) Uani 1 1 d U . .
H63 H 0.8305 0.0988 0.5977 0.069 Uiso 1 1 calc R . .
C64 C 0.7089(3) 0.10811(17) 0.5111(3) 0.0649(13) Uani 1 1 d U . .
H64 H 0.6819 0.0799 0.5142 0.078 Uiso 1 1 calc R . .
C65 C 0.6584(3) 0.13841(17) 0.4570(3) 0.0602(13) Uani 1 1 d U . .
H65 H 0.5972 0.1305 0.4244 0.072 Uiso 1 1 calc R . .
C66 C 0.6963(3) 0.17992(15) 0.4501(3) 0.0484(12) Uani 1 1 d . . .
H66 H 0.6598 0.2002 0.4141 0.058 Uiso 1 1 calc R . .
C67 C 0.7909(2) 0.19233(13) 0.4974(2) 0.0347(9) Uani 1 1 d . . .
C68 C 0.8375(2) 0.23273(12) 0.48609(19) 0.0287(8) Uani 1 1 d . . .
C69 C 0.9351(2) 0.23928(12) 0.5259(2) 0.0303(9) Uani 1 1 d . . .
C70 C 0.5571(3) 0.24991(16) 0.1677(3) 0.0515(12) Uani 1 1 d . . .
H70 H 0.5642 0.2196 0.1805 0.062 Uiso 1 1 calc R . .
C71 C 0.7318(3) 0.2502(2) 0.1839(4) 0.082(2) Uani 1 1 d . . .
H71A H 0.7758 0.2656 0.2265 0.124 Uiso 1 1 calc R . .
H71B H 0.7569 0.2519 0.1407 0.124 Uiso 1 1 calc R . .
H71C H 0.7264 0.2193 0.1971 0.124 Uiso 1 1 calc R . .
C72 C 0.6300(4) 0.3185(2) 0.1465(4) 0.106(3) Uani 1 1 d . . .
H72A H 0.6142 0.3221 0.0921 0.160 Uiso 1 1 calc R . .
H72B H 0.6926 0.3321 0.1706 0.160 Uiso 1 1 calc R . .
H72C H 0.5802 0.3326 0.1644 0.160 Uiso 1 1 calc R . .
C73 C 0.3038(5) 0.3122(2) 0.0153(4) 0.050(2) Uani 0.50 1 d PD . .
C74 C 0.4224(5) 0.2834(2) -0.0403(5) 0.053(2) Uani 0.50 1 d PD . .
H74A H 0.4908 0.2905 -0.0185 0.080 Uiso 0.50 1 calc PR . .
H74B H 0.4084 0.2798 -0.0946 0.080 Uiso 0.50 1 calc PR . .
H74C H 0.4074 0.2560 -0.0184 0.080 Uiso 0.50 1 calc PR . .
C75 C 0.3831(7) 0.3610(2) -0.0535(5) 0.065(3) Uani 0.50 1 d PDU . .
H75A H 0.3278 0.3804 -0.0579 0.098 Uiso 0.50 1 calc PR . .
H75B H 0.3931 0.3572 -0.1028 0.098 Uiso 0.50 1 calc PR . .
H75C H 0.4409 0.3741 -0.0190 0.098 Uiso 0.50 1 calc PR . .
N1 N 0.6345(2) 0.27142(13) 0.1648(2) 0.0503(10) Uani 1 1 d . . .
N2 N 0.3647(4) 0.31839(18) -0.0251(3) 0.0419(18) Uani 0.50 1 d PD . .
O1 O 0.1723(2) 0.25220(8) 0.33413(16) 0.0452(8) Uani 1 1 d . . .
O2 O 0.24391(18) 0.21445(8) 0.26048(15) 0.0412(7) Uani 1 1 d . . .
O3 O 0.24305(18) 0.12691(8) 0.27147(17) 0.0466(7) Uani 1 1 d D . .
O4 O 0.16028(18) 0.40232(8) 0.38870(15) 0.0416(7) Uani 1 1 d . . .
C77 C 0.1254(6) 0.3806(3) 0.0139(8) 0.319(9) Uiso 1 1 d D . .
C78 C 0.0614(5) 0.4444(4) 0.0678(5) 0.232(6) Uiso 1 1 d D . .
N4 N 0.1312(5) 0.4293(2) 0.0281(4) 0.169(3) Uiso 1 1 d D A .
N3 N 0.7341(3) 0.41470(14) 0.3075(2) 0.0611(12) Uani 1 1 d . . .
O23 O 0.8316(3) 0.35636(14) 0.3004(2) 0.0847(13) Uani 1 1 d . . .
O24A O 0.1998(8) 0.3657(6) -0.0010(9) 0.193(4) Uiso 0.441(7) 1 d PD A 2
H18 H 1.0366(8) 0.2748(13) 0.5389(10) 0.041(11) Uiso 1 1 d D . .
H3A H 0.2627(14) 0.1513(4) 0.2612(16) 0.044(12) Uiso 1 1 d D . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1807 10.9079 '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
O24 C76 N4 98.3(10) . .
C24 O7 Nd1 95.6(2) . .
C24 O8 Nd1 93.19(19) . .
C36 O10 Nd1 147.9(3) . .
C36 O11 Nd2 140.9(2) . .
C47 O13 Nd2 138.7(3) . .
C47 O14 Nd1 151.1(2) . .
C59 O16 Nd2 166.0(3) . 4_666
C59 O17 Nd1 112.9(2) . 4_666
C70 O19 Nd1 144.3(3) . .
C73 O20 Nd1 123.4(4) . .
O7 Nd1 O8 51.33(8) . .
O7 Nd1 O20 75.31(9) . .
O7 Nd1 C24 25.46(8) . .
O8 Nd1 C24 25.90(8) . .
O10 Nd1 O7 150.80(9) . .
O10 Nd1 O8 145.10(8) . .
O10 Nd1 O17 94.01(10) . 4_465
O10 Nd1 O19 81.88(10) . .
O10 Nd1 O20 75.57(9) . .
O10 Nd1 C24 159.01(10) . .
O10 Nd1 O2 123.30(9) . .
O14 Nd1 O7 130.34(9) . .
O14 Nd1 O8 79.24(9) . .
O14 Nd1 O10 74.40(9) . .
O14 Nd1 O17 133.92(11) . 4_465
O14 Nd1 O19 79.80(10) . .
O14 Nd1 O20 141.59(10) . .
O14 Nd1 C24 105.11(9) . .
O14 Nd1 O2 75.53(9) . .
O17 Nd1 O7 78.73(10) 4_465 .
O17 Nd1 O8 120.84(10) 4_465 .
O17 Nd1 O20 71.39(11) 4_465 .
O17 Nd1 C24 100.48(10) 4_465 .
O19 Nd1 O7 87.51(10) . .
O19 Nd1 O8 71.16(10) . .
O19 Nd1 O17 143.76(11) . 4_465
O19 Nd1 O20 72.73(10) . .
O19 Nd1 C24 77.44(10) . .
O19 Nd1 O2 136.88(9) . .
O20 Nd1 O8 115.12(9) . .
O20 Nd1 C24 94.68(10) . .
O2 Nd1 O7 82.37(9) . .
O2 Nd1 O8 69.86(9) . .
O2 Nd1 O17 74.60(10) . 4_465
O2 Nd1 O20 142.19(9) . .
O2 Nd1 C24 75.63(10) . .
O11 Nd2 O21 139.97(8) . .
O11 Nd2 O22 141.99(9) . .
O11 Nd2 O5 72.64(9) . .
O11 Nd2 C13 77.70(10) . .
O11 Nd2 O4 84.37(9) . .
O13 Nd2 O11 73.08(10) . .
O13 Nd2 O21 74.91(10) . .
O13 Nd2 O22 144.29(11) . .
O13 Nd2 O5 135.18(9) . .
O13 Nd2 C13 117.44(9) . .
O13 Nd2 O4 96.96(9) . .
O16 Nd2 O11 73.07(9) 4_465 .
O16 Nd2 O13 109.17(11) 4_465 .
O16 Nd2 O21 141.35(9) 4_465 .
O16 Nd2 O22 92.50(11) 4_465 .
O16 Nd2 O5 87.29(9) 4_465 .
O16 Nd2 C13 113.17(10) 4_465 .
O16 Nd2 O4 137.98(9) 4_465 .
O21 Nd2 O5 117.56(9) . .
O21 Nd2 C13 96.70(10) . .
O22 Nd2 O21 70.63(9) . .
O22 Nd2 O5 71.70(9) . .
O22 Nd2 C13 76.22(10) . .
O5 Nd2 C13 26.25(9) . .
O1 Nd2 O11 128.96(10) . .
O1 Nd2 O13 82.55(10) . .
O1 Nd2 O16 73.85(10) . 4_465
O1 Nd2 O21 68.56(9) . .
O1 Nd2 O22 76.55(10) . .
O1 Nd2 O5 142.12(9) . .
O1 Nd2 C13 152.13(10) . .
O1 Nd2 O4 143.73(10) . .
O4 Nd2 O21 76.27(9) . .
O4 Nd2 O22 83.87(10) . .
O4 Nd2 O5 51.78(8) . .
O4 Nd2 C13 25.53(9) . .
O23 C79 N3 126.3(5) . .
C13 O5 Nd2 91.67(19) . .
O1 C1 C2 118.5(4) . .
O2 C1 C2 118.4(3) . .
O2 C1 O1 123.1(3) . .
C3 C2 C1 118.8(3) . .
C3 C2 C11 119.0(3) . .
C11 C2 C1 122.2(3) . .
C2 C3 C4 121.7(4) . .
C3 C4 C5 122.0(4) . .
C3 C4 C9 118.7(4) . .
C5 C4 C9 119.3(4) . .
C6 C5 C4 121.1(4) . .
C5 C6 C7 120.1(4) . .
C8 C7 C6 120.8(4) . .
C7 C8 C9 121.6(4) . .
C8 C9 C4 117.0(4) . .
C8 C9 C10 123.2(3) . .
C10 C9 C4 119.7(3) . .
C9 C10 C12 120.9(3) . .
C11 C10 C9 118.6(3) . .
C11 C10 C12 120.5(3) . .
C10 C11 C2 122.3(3) . .
C10 C11 O3 118.4(3) . .
O3 C11 C2 119.3(3) . .
C10 C12 C22 114.7(3) . 2_545
O5 C13 Nd2 62.08(17) . .
O5 C13 C14 119.2(3) . .
C14 C13 Nd2 177.4(3) . .
O4 C13 Nd2 57.89(18) . .
O4 C13 O5 120.0(3) . .
O4 C13 C14 120.8(3) . .
C15 C14 C13 120.1(3) . .
C15 C14 C23 118.1(3) . .
C23 C14 C13 121.8(3) . .
C14 C15 C16 122.0(3) . .
C15 C16 C17 121.0(4) . .
C15 C16 C21 119.2(3) . .
C17 C16 C21 119.8(4) . .
C18 C17 C16 120.4(4) . .
C19 C18 C17 120.1(4) . .
C18 C19 C20 121.4(4) . .
C19 C20 C21 120.8(4) . .
C16 C21 C20 117.3(4) . .
C16 C21 C22 119.5(3) . .
C20 C21 C22 123.2(3) . .
C21 C22 C12 120.3(3) . 2
C23 C22 C12 120.4(3) . 2
C23 C22 C21 119.3(3) . .
O6 C23 C14 119.5(3) . .
O6 C23 C22 118.9(3) . .
C22 C23 C14 121.6(3) . .
O7 C24 O8 119.8(3) . .
O7 C24 Nd1 58.96(17) . .
O7 C24 C25 121.3(3) . .
O8 C24 Nd1 60.91(17) . .
O8 C24 C25 119.0(3) . .
C25 C24 Nd1 176.0(3) . .
C26 C25 C24 119.4(3) . .
C26 C25 C34 119.0(3) . .
C34 C25 C24 121.5(3) . .
C25 C26 C27 121.6(3) . .
C26 C27 C28 120.9(3) . .
C26 C27 C32 119.3(3) . .
C28 C27 C32 119.8(3) . .
C29 C28 C27 120.6(4) . .
C28 C29 C30 120.0(4) . .
C31 C30 C29 121.3(4) . .
C30 C31 C32 121.1(4) . .
C31 C32 C27 117.0(3) . .
C31 C32 C33 123.5(3) . .
C33 C32 C27 119.5(3) . .
C32 C33 C35 121.8(3) . .
C34 C33 C32 118.8(3) . .
C34 C33 C35 119.3(3) . .
O9 C34 C25 119.7(3) . .
O9 C34 C33 118.5(3) . .
C33 C34 C25 121.8(3) . .
C45 C35 C33 115.4(3) 2_645 .
O10 C36 O11 123.0(3) . .
O10 C36 C37 119.8(4) . .
O11 C36 C37 117.3(3) . .
C38 C37 C36 119.3(3) . .
C38 C37 C46 119.0(3) . .
C46 C37 C36 121.6(3) . .
C37 C38 C39 121.6(4) . .
C38 C39 C40 121.5(4) . .
C38 C39 C44 119.8(4) . .
C40 C39 C44 118.7(4) . .
C41 C40 C39 121.1(5) . .
C40 C41 C42 120.0(6) . .
C43 C42 C41 120.3(5) . .
C42 C43 C44 121.7(4) . .
C39 C44 C43 118.2(4) . .
C39 C44 C45 118.8(3) . .
C43 C44 C45 123.1(3) . .
C44 C45 C35 120.4(3) . 2_655
C46 C45 C35 119.6(3) . 2_655
C46 C45 C44 119.9(3) . .
O12 C46 C37 120.9(3) . .
O12 C46 C45 118.3(3) . .
C45 C46 C37 120.8(4) . .
O13 C47 O14 122.9(3) . .
O13 C47 C48 119.3(4) . .
O14 C47 C48 117.8(3) . .
C49 C48 C47 119.7(3) . .
C49 C48 C57 118.6(3) . .
C57 C48 C47 121.7(3) . .
C48 C49 C50 121.8(3) . .
C49 C50 C55 118.8(3) . .
C51 C50 C49 121.1(3) . .
C51 C50 C55 120.1(3) . .
C52 C51 C50 121.3(4) . .
C51 C52 C53 119.2(4) . .
C54 C53 C52 120.1(4) . .
C53 C54 C55 122.8(4) . .
C54 C55 C50 116.4(3) . .
C54 C55 C56 123.5(3) . .
C56 C55 C50 120.1(3) . .
C55 C56 C58 122.0(3) . .
C57 C56 C55 118.8(3) . .
C57 C56 C58 119.0(3) . .
O15 C57 C48 120.1(3) . .
O15 C57 C56 118.3(3) . .
C56 C57 C48 121.6(3) . .
C56 C58 C68 114.8(3) . .
O16 C59 O17 121.4(3) . .
O16 C59 C60 120.5(4) . .
O17 C59 C60 118.0(3) . .
C61 C60 C59 120.2(3) . .
C61 C60 C69 118.8(3) . .
C69 C60 C59 121.1(3) . .
C60 C61 C62 122.1(3) . .
C61 C62 C67 118.2(4) . .
C63 C62 C61 121.9(4) . .
C63 C62 C67 119.8(4) . .
C64 C63 C62 120.3(4) . .
C63 C64 C65 120.4(5) . .
C66 C65 C64 121.4(4) . .
C65 C66 C67 120.5(4) . .
C66 C67 C62 117.5(4) . .
C68 C67 C62 120.2(3) . .
C68 C67 C66 122.1(3) . .
C67 C68 C58 120.9(3) . .
C69 C68 C58 120.1(3) . .
C69 C68 C67 119.0(3) . .
O18 C69 C60 120.6(3) . .
O18 C69 C68 118.5(3) . .
C68 C69 C60 120.9(3) . .
O19 C70 N1 125.1(4) . .
O20 C73 N2 124.9(6) . .
C70 N1 C71 122.3(4) . .
C70 N1 C72 120.9(4) . .
C72 N1 C71 116.7(4) . .
C73 N2 C74 122.1(6) . .
C73 N2 C75 123.8(6) . .
C74 N2 C75 114.1(6) . .
C1 O1 Nd2 141.7(3) . .
C1 O2 Nd1 143.5(2) . .
C13 O4 Nd2 96.6(2) . .
O24A C77 N4 112.5(11) . .
C76 N4 C77 135.5(8) . .
C76 N4 C78 112.0(6) . .
C78 N4 C77 112.4(8) . .
C79 N3 C80 123.6(5) . .
C79 N3 C81 121.8(5) . .
C81 N3 C80 114.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C76 O24 1.221(16) .
C76 N4 1.412(7) .
O7 Nd1 2.511(2) .
O7 C24 1.260(4) .
O8 Nd1 2.553(2) .
O8 C24 1.276(4) .
O9 C34 1.361(4) .
O10 Nd1 2.406(2) .
O10 C36 1.245(4) .
O11 Nd2 2.427(3) .
O11 C36 1.266(5) .
O12 C46 1.349(5) .
O13 Nd2 2.415(2) .
O13 C47 1.258(5) .
O14 Nd1 2.389(3) .
O14 C47 1.273(5) .
O15 C57 1.365(4) .
O16 Nd2 2.404(3) 4_666
O16 C59 1.246(5) .
O17 Nd1 2.440(3) 4_666
O17 C59 1.254(5) .
O18 C69 1.362(4) .
O19 Nd1 2.428(3) .
O19 C70 1.252(5) .
O20 Nd1 2.516(3) .
O20 C73 1.188(6) .
O21 Nd2 2.526(3) .
O22 Nd2 2.521(3) .
Nd1 O17 2.440(3) 4_465
Nd1 C24 2.916(3) .
Nd1 O2 2.433(3) .
Nd2 O16 2.404(3) 4_465
Nd2 O5 2.553(2) .
Nd2 C13 2.888(3) .
Nd2 O1 2.367(2) .
Nd2 O4 2.462(3) .
C79 N3 1.302(6) .
C79 O23 1.218(6) .
C80 N3 1.434(7) .
C81 N3 1.425(7) .
O5 C13 1.278(4) .
O6 C23 1.365(4) .
C1 C2 1.485(5) .
C1 O1 1.261(4) .
C1 O2 1.261(5) .
C2 C3 1.368(5) .
C2 C11 1.425(5) .
C3 C4 1.406(5) .
C4 C5 1.410(6) .
C4 C9 1.434(5) .
C5 C6 1.361(7) .
C6 C7 1.384(7) .
C7 C8 1.367(6) .
C8 C9 1.413(5) .
C9 C10 1.430(5) .
C10 C11 1.367(5) .
C10 C12 1.513(5) .
C11 O3 1.370(5) .
C12 C22 1.522(5) 2_545
C13 C14 1.485(5) .
C13 O4 1.253(4) .
C14 C15 1.377(5) .
C14 C23 1.429(5) .
C15 C16 1.404(5) .
C16 C17 1.409(6) .
C16 C21 1.414(5) .
C17 C18 1.372(6) .
C18 C19 1.363(6) .
C19 C20 1.367(6) .
C20 C21 1.418(5) .
C21 C22 1.423(5) .
C22 C12 1.522(5) 2
C22 C23 1.379(5) .
C24 C25 1.483(5) .
C25 C26 1.377(5) .
C25 C34 1.426(5) .
C26 C27 1.400(5) .
C27 C28 1.409(5) .
C27 C32 1.433(5) .
C28 C29 1.360(6) .
C29 C30 1.394(6) .
C30 C31 1.356(6) .
C31 C32 1.420(5) .
C32 C33 1.430(5) .
C33 C34 1.383(5) .
C33 C35 1.521(5) .
C35 C45 1.520(5) 2_645
C36 C37 1.494(5) .
C37 C38 1.365(6) .
C37 C46 1.428(5) .
C38 C39 1.404(6) .
C39 C40 1.412(7) .
C39 C44 1.415(5) .
C40 C41 1.365(8) .
C41 C42 1.401(8) .
C42 C43 1.345(7) .
C43 C44 1.417(5) .
C44 C45 1.422(6) .
C45 C35 1.520(5) 2_655
C45 C46 1.380(5) .
C47 C48 1.500(4) .
C48 C49 1.367(5) .
C48 C57 1.431(5) .
C49 C50 1.410(5) .
C50 C51 1.403(5) .
C50 C55 1.421(5) .
C51 C52 1.369(5) .
C52 C53 1.403(6) .
C53 C54 1.360(6) .
C54 C55 1.409(4) .
C55 C56 1.415(5) .
C56 C57 1.383(4) .
C56 C58 1.523(5) .
C58 C68 1.525(5) .
C59 C60 1.493(5) .
C60 C61 1.358(5) .
C60 C69 1.437(5) .
C61 C62 1.415(5) .
C62 C63 1.412(6) .
C62 C67 1.420(5) .
C63 C64 1.360(6) .
C64 C65 1.376(7) .
C65 C66 1.367(6) .
C66 C67 1.419(5) .
C67 C68 1.416(5) .
C68 C69 1.379(4) .
C70 N1 1.287(5) .
C71 N1 1.466(6) .
C72 N1 1.436(7) .
C73 N2 1.306(7) .
C74 N2 1.402(7) .
C75 N2 1.423(7) .
C77 N4 1.468(8) .
C77 O24A 1.247(9) .
C78 N4 1.462(8) .
