#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333043.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333043
loop_
_publ_author_name
'Du, Zi-Yi'
'Xu, Hai-Bing'
'Mao, Jiang-Gao'
_publ_section_title
;
 Rational Design of 0D, 1D, and 3D Open Frameworks Based on Tetranuclear
 Lanthanide(III) Sulfonate−Phosphonate Clusters
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/ic0613255
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H40 N4 Nd2 O20 P2 S2'
_chemical_formula_weight         1263.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.6330(10)
_cell_angle_beta                 107.9910(10)
_cell_angle_gamma                98.3900(10)
_cell_formula_units_Z            2
_cell_length_a                   12.25910(10)
_cell_length_b                   14.4243(2)
_cell_length_c                   15.50380(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2294.59(5)
_computing_cell_refinement       'Siemens Smart CCD'
_computing_data_collection       'Siemens Smart CCD'
_computing_data_reduction        'Siemens Smart CCD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12316
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   'psi scan method'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0573
_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)+(0.0173P)²+32.3797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                7400
_reflns_number_total             8448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613255sup2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2294.59(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333043
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.85255(3) 0.41038(3) 0.48318(3) 0.01767(11) Uani 1 1 d . . .
Nd2 Nd 0.77642(4) 0.29995(3) 0.08950(3) 0.02388(12) Uani 1 1 d . . .
P1 P 0.98926(17) 0.67447(15) 0.68204(15) 0.0197(4) Uani 1 1 d . . .
P2 P 0.80990(17) 0.51201(15) 0.33307(14) 0.0195(4) Uani 1 1 d . . .
S1 S 0.6639(3) 0.8827(2) 0.7711(3) 0.0779(12) Uani 1 1 d D . .
S2 S 0.6729(2) 0.80256(17) 0.20437(17) 0.0306(5) Uani 1 1 d . . .
N1 N 0.8486(6) 0.2668(5) 0.5473(5) 0.0303(15) Uani 1 1 d . . .
N2 N 0.6986(6) 0.3882(5) 0.5629(5) 0.0299(15) Uani 1 1 d . . .
N3 N 0.7604(7) 0.4116(6) -0.0128(5) 0.0345(17) Uani 1 1 d . . .
N4 N 0.9258(7) 0.3044(6) -0.0005(5) 0.0356(17) Uani 1 1 d . . .
C1 C 0.9403(7) 0.7912(6) 0.7122(5) 0.0204(15) Uani 1 1 d . A .
C2 C 0.8318(7) 0.7907(6) 0.7243(6) 0.0257(17) Uani 1 1 d . . .
H2A H 0.7802 0.7282 0.7111 0.031 Uiso 1 1 calc R A .
C3 C 0.8009(7) 0.8839(7) 0.7563(7) 0.0323(19) Uani 1 1 d . A .
C4 C 0.8768(8) 0.9767(6) 0.7770(7) 0.034(2) Uani 1 1 d . . .
H4A H 0.8557 1.0385 0.7993 0.040 Uiso 1 1 calc R A .
C5 C 0.9836(8) 0.9793(7) 0.7651(8) 0.040(2) Uani 1 1 d . A .
H5A H 1.0347 1.0422 0.7788 0.048 Uiso 1 1 calc R . .
C6 C 1.0144(7) 0.8860(6) 0.7322(6) 0.0289(18) Uani 1 1 d . . .
H6A H 1.0862 0.8874 0.7234 0.035 Uiso 1 1 calc R A .
C7 C 0.7788(7) 0.6365(6) 0.3568(6) 0.0230(16) Uani 1 1 d . . .
C8 C 0.7919(8) 0.7036(7) 0.4547(6) 0.0301(18) Uani 1 1 d . . .
H8A H 0.8140 0.6833 0.5061 0.036 Uiso 1 1 calc R . .
C9 C 0.7720(9) 0.8001(7) 0.4754(6) 0.041(2) Uani 1 1 d . . .
H9A H 0.7813 0.8443 0.5412 0.049 Uiso 1 1 calc R . .
C10 C 0.7387(8) 0.8326(7) 0.4009(7) 0.035(2) Uani 1 1 d . . .
H10A H 0.7260 0.8980 0.4158 0.042 Uiso 1 1 calc R . .
C11 C 0.7246(7) 0.7650(6) 0.3025(6) 0.0244(16) Uani 1 1 d . . .
C12 C 0.7451(7) 0.6674(6) 0.2800(6) 0.0225(16) Uani 1 1 d . . .
H12A H 0.7364 0.6234 0.2144 0.027 Uiso 1 1 calc R . .
C13 C 0.8369(12) 0.1093(8) 0.6074(9) 0.061(3) Uani 1 1 d . . .
H13A H 0.8337 0.0567 0.6280 0.073 Uiso 1 1 calc R . .
C14 C 0.7573(9) 0.1672(8) 0.6150(8) 0.044(2) Uani 1 1 d . . .
C15 C 0.6658(12) 0.1517(11) 0.6529(10) 0.069(4) Uani 1 1 d . . .
H15A H 0.6582 0.0989 0.6729 0.083 Uiso 1 1 calc R . .
C16 C 0.5919(11) 0.2110(10) 0.6601(9) 0.063(3) Uani 1 1 d . . .
H16A H 0.5355 0.1998 0.6865 0.075 Uiso 1 1 calc R . .
C17 C 0.5978(9) 0.2908(8) 0.6282(8) 0.043(2) Uani 1 1 d . . .
C18 C 0.5252(9) 0.3582(10) 0.6367(8) 0.058(3) Uani 1 1 d . . .
H18A H 0.4680 0.3499 0.6632 0.069 Uiso 1 1 calc R . .
C19 C 0.5365(9) 0.4346(10) 0.6074(9) 0.056(3) Uani 1 1 d . . .
H19A H 0.4858 0.4768 0.6109 0.067 Uiso 1 1 calc R . .
C20 C 0.6255(8) 0.4489(8) 0.5719(8) 0.041(2) Uani 1 1 d . . .
H20A H 0.6348 0.5029 0.5536 0.049 Uiso 1 1 calc R . .
C21 C 0.6837(8) 0.3101(7) 0.5904(6) 0.0299(18) Uani 1 1 d . . .
C22 C 0.7650(8) 0.2466(6) 0.5838(6) 0.0318(19) Uani 1 1 d . . .
C23 C 0.9222(9) 0.2081(7) 0.5400(8) 0.044(2) Uani 1 1 d . . .
H23A H 0.9783 0.2204 0.5136 0.053 Uiso 1 1 calc R . .
C24 C 0.9193(12) 0.1279(9) 0.5706(10) 0.064(3) Uani 1 1 d . . .
H24A H 0.9730 0.0887 0.5655 0.077 Uiso 1 1 calc R . .
C25 C 0.7315(13) 0.5154(10) -0.1334(9) 0.071(4) Uani 1 1 d . . .
H25A H 0.7212 0.5497 -0.1740 0.086 Uiso 1 1 calc R . .
C26 C 0.8177(11) 0.4613(8) -0.1288(7) 0.052(3) Uani 1 1 d . . .
C27 C 0.8952(14) 0.4580(11) -0.1822(8) 0.073(4) Uani 1 1 d . . .
H27A H 0.8900 0.4940 -0.2210 0.088 Uiso 1 1 calc R . .
C28 C 0.9739(13) 0.4045(11) -0.1772(8) 0.071(4) Uani 1 1 d . . .
H28A H 1.0221 0.4031 -0.2134 0.085 Uiso 1 1 calc R . .
C29 C 0.9870(10) 0.3482(9) -0.1170(8) 0.057(3) Uani 1 1 d . . .
C30 C 1.0679(11) 0.2920(10) -0.1100(9) 0.067(4) Uani 1 1 d . . .
H30A H 1.1136 0.2852 -0.1488 0.081 Uiso 1 1 calc R . .
C31 C 1.0817(10) 0.2467(10) -0.0477(10) 0.064(4) Uani 1 1 d . . .
H31A H 1.1389 0.2113 -0.0408 0.077 Uiso 1 1 calc R . .
C32 C 1.0076(9) 0.2539(8) 0.0072(8) 0.046(2) Uani 1 1 d . . .
H32A H 1.0166 0.2223 0.0501 0.055 Uiso 1 1 calc R . .
C33 C 0.9152(9) 0.3515(7) -0.0622(7) 0.038(2) Uani 1 1 d . . .
C34 C 0.8277(9) 0.4085(7) -0.0683(6) 0.040(2) Uani 1 1 d . . .
C35 C 0.6817(10) 0.4657(8) -0.0182(8) 0.050(3) Uani 1 1 d . . .
H35A H 0.6360 0.4693 0.0203 0.061 Uiso 1 1 calc R . .
C36 C 0.6640(12) 0.5179(9) -0.0794(9) 0.065(3) Uani 1 1 d . . .
H36A H 0.6065 0.5535 -0.0823 0.078 Uiso 1 1 calc R . .
O1W O 0.6709(5) 0.2456(4) 0.3552(4) 0.0302(13) Uani 1 1 d . . .
O2W O 0.8167(6) 0.1179(5) 0.0399(5) 0.0467(17) Uani 1 1 d . . .
O3W O 0.6503(6) 0.1718(6) -0.0948(5) 0.0508(19) Uani 1 1 d . . .
O4W O 0.5642(6) 0.3073(6) 0.0482(5) 0.0489(18) Uani 1 1 d . . .
O5W O 0.6902(7) 0.2081(6) 0.1676(5) 0.0506(18) Uani 1 1 d . . .
O6W O 0.504(2) 0.043(2) 0.069(2) 0.125(9) Uani 0.50 1 d P . .
O7W O 0.6818(16) -0.0303(15) 0.0831(15) 0.189(8) Uani 1 1 d . . .
O8W O 0.6373(19) 0.0558(17) 0.3462(16) 0.065(6) Uiso 0.50 1 d P . .
O8W' O 0.6107(17) 0.0585(14) 0.3637(14) 0.052(5) Uiso 0.50 1 d P . .
O9W O 0.4924(6) 0.3557(6) 0.2031(5) 0.0453(16) Uani 1 1 d . . .
O11 O 1.0816(5) 0.6911(4) 0.6377(4) 0.0241(11) Uani 1 1 d . . .
O12 O 0.8799(4) 0.5804(4) 0.6072(4) 0.0226(11) Uani 1 1 d . . .
O13 O 1.0448(5) 0.6733(4) 0.7838(4) 0.0276(12) Uani 1 1 d . . .
O21 O 0.7220(5) 0.4480(4) 0.3561(4) 0.0250(12) Uani 1 1 d . . .
O22 O 0.9364(4) 0.5346(4) 0.4121(4) 0.0228(11) Uani 1 1 d . . .
O23 O 0.7950(5) 0.4607(4) 0.2231(4) 0.0271(12) Uani 1 1 d . . .
O31 O 0.6303(12) 0.9702(10) 0.7594(11) 0.041(3) Uiso 0.50 1 d PD A 1
O31' O 0.6577(16) 0.9746(13) 0.8260(14) 0.072(5) Uiso 0.50 1 d PD A 2
O32 O 0.7020(17) 0.9058(15) 0.8845(13) 0.186(7) Uiso 1 1 d D A .
O33 O 0.5819(7) 0.7832(6) 0.7108(6) 0.0573(19) Uiso 1 1 d D A .
O41 O 0.7683(8) 0.8869(9) 0.2256(9) 0.106(4) Uani 1 1 d . . .
O42 O 0.6434(10) 0.7125(7) 0.1096(6) 0.082(3) Uani 1 1 d . . .
O43 O 0.5706(7) 0.8366(8) 0.2124(6) 0.068(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O11 Nd1 O12 145.99(18) 2_766 .
O11 Nd1 O22 80.55(18) 2_766 2_766
O12 Nd1 O22 78.31(17) . 2_766
O11 Nd1 O21 89.52(19) 2_766 .
O12 Nd1 O21 88.35(18) . .
O22 Nd1 O21 137.47(18) 2_766 .
O11 Nd1 O1W 74.82(18) 2_766 .
O12 Nd1 O1W 135.33(18) . .
O22 Nd1 O1W 142.61(17) 2_766 .
O21 Nd1 O1W 70.53(17) . .
O11 Nd1 N2 140.2(2) 2_766 .
O12 Nd1 N2 73.8(2) . .
O22 Nd1 N2 118.8(2) 2_766 .
O21 Nd1 N2 95.0(2) . .
O1W Nd1 N2 69.6(2) . .
O11 Nd1 N1 88.6(2) 2_766 .
O12 Nd1 N1 114.4(2) . .
O22 Nd1 N1 82.2(2) 2_766 .
O21 Nd1 N1 139.2(2) . .
O1W Nd1 N1 69.6(2) . .
N2 Nd1 N1 62.8(2) . .
O11 Nd1 O22 73.07(16) 2_766 .
O12 Nd1 O22 77.33(17) . .
O22 Nd1 O22 80.35(18) 2_766 .
O21 Nd1 O22 57.27(16) . .
O1W Nd1 O22 117.54(17) . .
N2 Nd1 O22 140.31(19) . .
N1 Nd1 O22 156.45(19) . .
O11 Nd1 P2 77.99(13) 2_766 .
O12 Nd1 P2 84.40(13) . .
O22 Nd1 P2 109.63(13) 2_766 .
O21 Nd1 P2 28.18(13) . .
O1W Nd1 P2 92.38(13) . .
N2 Nd1 P2 120.16(16) . .
N1 Nd1 P2 160.01(16) . .
O22 Nd1 P2 29.29(11) . .
O11 Nd1 Nd1 72.42(13) 2_766 2_766
O12 Nd1 Nd1 73.95(13) . 2_766
O22 Nd1 Nd1 42.77(13) 2_766 2_766
O21 Nd1 Nd1 94.78(12) . 2_766
O1W Nd1 Nd1 144.10(13) . 2_766
N2 Nd1 Nd1 145.91(16) . 2_766
N1 Nd1 Nd1 123.20(15) . 2_766
O22 Nd1 Nd1 37.58(11) . 2_766
P2 Nd1 Nd1 66.86(4) . 2_766
O13 Nd2 O23 78.25(18) 2_766 .
O13 Nd2 O5W 83.1(2) 2_766 .
O23 Nd2 O5W 88.4(2) . .
O13 Nd2 O4W 145.7(2) 2_766 .
O23 Nd2 O4W 76.3(2) . .
O5W Nd2 O4W 73.5(2) . .
O13 Nd2 O3W 138.4(2) 2_766 .
O23 Nd2 O3W 143.2(2) . .
O5W Nd2 O3W 98.5(3) . .
O4W Nd2 O3W 71.2(2) . .
O13 Nd2 O2W 73.7(2) 2_766 .
O23 Nd2 O2W 146.48(19) . .
O5W Nd2 O2W 70.6(2) . .
O4W Nd2 O2W 119.4(2) . .
O3W Nd2 O2W 68.0(2) . .
O13 Nd2 N4 78.9(2) 2_766 .
O23 Nd2 N4 117.1(2) . .
O5W Nd2 N4 144.5(2) . .
O4W Nd2 N4 133.7(2) . .
O3W Nd2 N4 76.2(2) . .
O2W Nd2 N4 75.1(2) . .
O13 Nd2 N3 121.8(2) 2_766 .
O23 Nd2 N3 82.8(2) . .
O5W Nd2 N3 150.8(2) . .
O4W Nd2 N3 77.3(2) . .
O3W Nd2 N3 73.6(2) . .
O2W Nd2 N3 127.8(2) . .
N4 Nd2 N3 62.2(2) . .
O12 P1 O13 112.4(3) . .
O12 P1 O11 113.0(3) . .
O13 P1 O11 112.6(3) . .
O12 P1 C1 107.9(3) . .
O13 P1 C1 104.6(3) . .
O11 P1 C1 105.6(3) . .
O23 P2 O21 113.5(3) . .
O23 P2 O22 115.1(3) . .
O21 P2 O22 105.9(3) . .
O23 P2 C7 106.5(3) . .
O21 P2 C7 107.6(3) . .
O22 P2 C7 108.1(3) . .
O23 P2 Nd1 126.8(2) . .
O21 P2 Nd1 48.3(2) . .
O22 P2 Nd1 58.0(2) . .
C7 P2 Nd1 126.3(3) . .
O31' S1 O33 134.4(9) . .
O31' S1 O31 40.4(9) . .
O33 S1 O31 118.5(7) . .
O31' S1 O32 68.9(10) . .
O33 S1 O32 108.3(8) . .
O31 S1 O32 109.2(9) . .
O31' S1 C3 114.8(9) . .
O33 S1 C3 110.4(5) . .
O31 S1 C3 107.3(6) . .
O32 S1 C3 101.7(8) . .
O41 S2 O42 112.8(7) . .
O41 S2 O43 111.0(7) . .
O42 S2 O43 112.8(6) . .
O41 S2 C11 106.2(5) . .
O42 S2 C11 107.4(4) . .
O43 S2 C11 106.2(4) . .
C23 N1 C22 118.2(8) . .
C23 N1 Nd1 121.6(6) . .
C22 N1 Nd1 120.1(5) . .
C20 N2 C21 117.6(7) . .
C20 N2 Nd1 121.2(6) . .
C21 N2 Nd1 121.0(5) . .
C35 N3 C34 117.6(8) . .
C35 N3 Nd2 122.3(7) . .
C34 N3 Nd2 120.0(6) . .
C32 N4 C33 118.2(8) . .
C32 N4 Nd2 120.7(7) . .
C33 N4 Nd2 120.9(6) . .
C6 C1 C2 118.1(7) . .
C6 C1 P1 120.6(6) . .
C2 C1 P1 121.1(6) . .
C3 C2 C1 120.1(7) . .
C4 C3 C2 120.5(8) . .
C4 C3 S1 119.7(6) . .
C2 C3 S1 119.8(7) . .
C3 C4 C5 120.6(8) . .
C4 C5 C6 119.0(8) . .
C1 C6 C5 121.6(8) . .
C8 C7 C12 119.6(7) . .
C8 C7 P2 118.9(6) . .
C12 C7 P2 121.5(6) . .
C9 C8 C7 120.1(8) . .
C10 C9 C8 121.5(8) . .
C9 C10 C11 118.5(7) . .
C12 C11 C10 121.0(7) . .
C12 C11 S2 120.1(6) . .
C10 C11 S2 118.8(6) . .
C11 C12 C7 119.4(7) . .
C24 C13 C14 120.8(10) . .
C13 C14 C22 118.2(10) . .
C13 C14 C15 124.3(10) . .
C22 C14 C15 117.5(10) . .
C16 C15 C14 121.9(10) . .
C15 C16 C17 121.3(10) . .
C21 C17 C18 115.7(9) . .
C21 C17 C16 120.1(10) . .
C18 C17 C16 124.1(10) . .
C19 C18 C17 121.6(9) . .
C18 C19 C20 118.6(10) . .
N2 C20 C19 122.9(10) . .
N2 C21 C17 123.5(8) . .
N2 C21 C22 117.7(7) . .
C17 C21 C22 118.7(8) . .
N1 C22 C14 121.5(9) . .
N1 C22 C21 118.0(7) . .
C14 C22 C21 120.5(8) . .
N1 C23 C24 122.9(10) . .
C13 C24 C23 118.4(11) . .
C36 C25 C26 120.2(10) . .
C25 C26 C34 117.7(11) . .
C25 C26 C27 123.1(12) . .
C34 C26 C27 119.2(12) . .
C28 C27 C26 121.2(12) . .
C27 C28 C29 121.8(11) . .
C30 C29 C33 118.0(12) . .
C30 C29 C28 123.3(11) . .
C33 C29 C28 118.7(12) . .
C31 C30 C29 120.7(11) . .
C30 C31 C32 118.8(12) . .
N4 C32 C31 122.0(11) . .
N4 C33 C29 122.2(10) . .
N4 C33 C34 117.9(8) . .
C29 C33 C34 119.9(10) . .
N3 C34 C26 122.4(10) . .
N3 C34 C33 118.4(8) . .
C26 C34 C33 119.1(10) . .
N3 C35 C36 123.3(11) . .
C25 C36 C35 118.9(12) . .
P1 O11 Nd1 138.4(3) . 2_766
P1 O12 Nd1 133.4(3) . .
P1 O13 Nd2 144.3(3) . 2_766
P2 O21 Nd1 103.5(3) . .
P2 O22 Nd1 167.6(3) . 2_766
P2 O22 Nd1 92.7(2) . .
Nd1 O22 Nd1 99.65(18) 2_766 .
P2 O23 Nd2 143.1(3) . .
S1 O31' O32 63.0(10) . .
S1 O32 O31' 48.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O11 2.340(5) 2_766
Nd1 O12 2.357(5) .
Nd1 O22 2.403(5) 2_766
Nd1 O21 2.422(5) .
Nd1 O1W 2.577(6) .
Nd1 N2 2.600(7) .
Nd1 N1 2.620(7) .
Nd1 O22 2.676(5) .
Nd1 P2 3.1522(19) .
Nd1 Nd1 3.8853(8) 2_766
Nd2 O13 2.306(5) 2_766
Nd2 O23 2.361(5) .
Nd2 O5W 2.441(7) .
Nd2 O4W 2.509(6) .
Nd2 O3W 2.519(6) .
Nd2 O2W 2.606(6) .
Nd2 N4 2.630(7) .
Nd2 N3 2.647(7) .
P1 O12 1.510(5) .
P1 O13 1.522(6) .
P1 O11 1.529(5) .
P1 C1 1.809(7) .
P2 O23 1.511(5) .
P2 O21 1.531(5) .
P2 O22 1.544(5) .
P2 C7 1.812(8) .
S1 O31' 1.300(16) .
S1 O33 1.382(8) .
S1 O31 1.442(12) .
S1 O32 1.554(16) .
S1 C3 1.763(8) .
S2 O41 1.412(8) .
S2 O42 1.430(8) .
S2 O43 1.435(7) .
S2 C11 1.774(8) .
N1 C23 1.325(11) .
N1 C22 1.362(11) .
N2 C20 1.342(11) .
N2 C21 1.357(10) .
N3 C35 1.330(12) .
N3 C34 1.358(12) .
N4 C32 1.325(12) .
N4 C33 1.358(12) .
C1 C6 1.389(11) .
C1 C2 1.400(10) .
C2 C3 1.396(11) .
C3 C4 1.372(12) .
C4 C5 1.376(12) .
C5 C6 1.397(12) .
C7 C8 1.392(11) .
C7 C12 1.395(10) .
C8 C9 1.381(12) .
C9 C10 1.380(12) .
C10 C11 1.397(11) .
C11 C12 1.395(10) .
C13 C24 1.347(17) .
C13 C14 1.377(16) .
C14 C22 1.407(12) .
C14 C15 1.446(16) .
C15 C16 1.333(18) .
C16 C17 1.417(15) .
C17 C21 1.398(11) .
C17 C18 1.408(15) .
C18 C19 1.348(17) .
C19 C20 1.388(13) .
C21 C22 1.449(12) .
C23 C24 1.409(14) .
C25 C36 1.343(19) .
C25 C26 1.403(18) .
C26 C34 1.407(13) .
C26 C27 1.435(18) .
C27 C28 1.32(2) .
C28 C29 1.444(18) .
C29 C30 1.375(18) .
C29 C33 1.393(13) .
C30 C31 1.344(19) .
C31 C32 1.413(14) .
C33 C34 1.446(14) .
C35 C36 1.408(15) .
O11 Nd1 2.340(5) 2_766
O13 Nd2 2.306(5) 2_766
O22 Nd1 2.403(5) 2_766
O31' O32 1.63(2) .
