#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:03:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179047 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/09/4300955.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_4300955
loop_
_publ_author_name
'Zdenek Spichal'
'Marek Necas'
'Jiri Pinkas'
_publ_section_title
;

From Parquets to Bricks: A Series of Lanthanide Coordination Polymers

with Bis(diphenylphosphino)ethane Dioxide

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2074
_journal_page_last               2080
_journal_paper_doi               10.1021/ic048826f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H36 Cl3 N3 Nd O12 P3'
_chemical_formula_weight         1118.24
_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                114.953(6)
_cell_angle_beta                 90.156(5)
_cell_angle_gamma                109.306(5)
_cell_formula_units_Z            2
_cell_length_a                   12.1134(7)
_cell_length_b                   15.0148(9)
_cell_length_c                   15.6454(9)
_cell_measurement_temperature    120(2)
_cell_volume                     2401.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29172
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.6772
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         8458
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          2.988
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+1.9709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                7628
_reflns_number_total             8458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048826fsi20040825_065511_10.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2401.0(2)
_cod_database_code               4300955
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 -0.078153(12) 0.804628(11) 0.669960(9) 0.01522(6) Uani 1 1 d . . .
P1 P 0.10122(6) 1.05038(5) 0.64251(5) 0.01540(15) Uani 1 1 d . . .
P2 P 0.13382(6) 0.66176(5) 0.55629(5) 0.01563(15) Uani 1 1 d . . .
P3 P 0.10547(6) 0.90644(6) 0.91779(5) 0.01737(15) Uani 1 1 d . . .
O1 O 0.06042(16) 0.94948(14) 0.65306(13) 0.0196(4) Uani 1 1 d . . .
O2 O 0.05897(17) 0.72263(15) 0.61081(13) 0.0217(4) Uani 1 1 d . . .
O3 O 0.04090(17) 0.86438(15) 0.81797(13) 0.0219(4) Uani 1 1 d . . .
O11 O -0.13989(19) 0.64985(16) 0.71264(14) 0.0275(5) Uani 1 1 d . . .
O12 O -0.23868(19) 0.75353(18) 0.76315(15) 0.0314(5) Uani 1 1 d . . .
O13 O -0.2509(2) 0.6416(2) 0.82094(18) 0.0512(7) Uani 1 1 d . . .
O21 O -0.22291(17) 0.63777(15) 0.53281(13) 0.0240(4) Uani 1 1 d . . .
O22 O -0.10805(17) 0.75102(15) 0.48872(13) 0.0212(4) Uani 1 1 d . . .
O23 O -0.2253(2) 0.59544(18) 0.38086(15) 0.0442(6) Uani 1 1 d . . .
O31 O -0.22269(18) 0.87794(16) 0.63080(14) 0.0279(5) Uani 1 1 d . . .
O32 O -0.13184(18) 0.96555(16) 0.77754(14) 0.0269(5) Uani 1 1 d . . .
O33 O -0.2474(2) 1.02374(17) 0.72550(16) 0.0350(5) Uani 1 1 d . . .
N10 N -0.2117(2) 0.6799(2) 0.76701(17) 0.0294(6) Uani 1 1 d . . .
N20 N -0.1870(2) 0.65921(18) 0.46456(16) 0.0226(5) Uani 1 1 d . . .
N30 N -0.2023(2) 0.95795(18) 0.71217(17) 0.0217(5) Uani 1 1 d . . .
C1 C 0.0032(2) 1.0440(2) 0.55031(18) 0.0175(6) Uani 1 1 d . . .
H1A H -0.0774 1.0314 0.5671 0.021 Uiso 1 1 calc R . .
H1B H 0.0314 1.1129 0.5484 0.021 Uiso 1 1 calc R . .
C2 C 0.0636(2) 0.5238(2) 0.5274(2) 0.0208(6) Uani 1 1 d . . .
H2A H 0.1111 0.4844 0.4881 0.025 Uiso 1 1 calc R . .
H2B H 0.0614 0.5159 0.5872 0.025 Uiso 1 1 calc R . .
C3 C 0.0196(3) 0.9591(2) 1.00648(19) 0.0232(6) Uani 1 1 d . . .
H3A H -0.0517 0.9004 1.0028 0.028 Uiso 1 1 calc R . .
H3B H 0.0675 0.9926 1.0708 0.028 Uiso 1 1 calc R . .
C1A C 0.2497(2) 1.0776(2) 0.61460(19) 0.0187(6) Uani 1 1 d . . .
C2A C 0.2965(3) 1.1474(3) 0.5756(2) 0.0297(7) Uani 1 1 d . . .
H2AA H 0.2484 1.1787 0.5596 0.036 Uiso 1 1 calc R . .
C3A C 0.4127(3) 1.1714(3) 0.5600(3) 0.0374(8) Uani 1 1 d . . .
H3AA H 0.4439 1.2184 0.5326 0.045 Uiso 1 1 calc R . .
C4A C 0.4840(3) 1.1269(3) 0.5842(2) 0.0356(8) Uani 1 1 d . . .
H4AA H 0.5641 1.1442 0.5742 0.043 Uiso 1 1 calc R . .
C5A C 0.4388(3) 1.0577(3) 0.6227(2) 0.0359(8) Uani 1 1 d . . .
H5AA H 0.4878 1.0273 0.6390 0.043 Uiso 1 1 calc R . .
C6A C 0.3213(3) 1.0320(3) 0.6379(2) 0.0284(7) Uani 1 1 d . . .
H6AA H 0.2902 0.9838 0.6640 0.034 Uiso 1 1 calc R . .
C1B C 0.1094(2) 1.1634(2) 0.75288(19) 0.0188(6) Uani 1 1 d . . .
C2B C 0.1491(3) 1.1678(3) 0.8381(2) 0.0358(8) Uani 1 1 d . . .
H2BA H 0.1674 1.1107 0.8374 0.043 Uiso 1 1 calc R . .
C3B C 0.1627(3) 1.2547(3) 0.9246(2) 0.0368(8) Uani 1 1 d . . .
H3BA H 0.1916 1.2575 0.9825 0.044 Uiso 1 1 calc R . .
C4B C 0.1342(3) 1.3364(3) 0.9264(2) 0.0392(9) Uani 1 1 d . . .
H4BA H 0.1420 1.3954 0.9855 0.047 Uiso 1 1 calc R . .
C5B C 0.0944(5) 1.3327(3) 0.8421(3) 0.0651(14) Uani 1 1 d . . .
H5BA H 0.0742 1.3892 0.8434 0.078 Uiso 1 1 calc R . .
C6B C 0.0834(4) 1.2468(3) 0.7544(3) 0.0479(10) Uani 1 1 d . . .
H6BA H 0.0581 1.2458 0.6964 0.057 Uiso 1 1 calc R . .
C1C C 0.2783(2) 0.7097(2) 0.62551(19) 0.0208(6) Uani 1 1 d . . .
C2C C 0.3748(3) 0.7810(3) 0.6123(2) 0.0330(8) Uani 1 1 d . . .
H2CA H 0.3661 0.8007 0.5631 0.040 Uiso 1 1 calc R . .
C3C C 0.4844(3) 0.8241(3) 0.6702(3) 0.0434(9) Uani 1 1 d . . .
H3CA H 0.5500 0.8729 0.6603 0.052 Uiso 1 1 calc R . .
C4C C 0.4981(3) 0.7964(3) 0.7416(3) 0.0456(9) Uani 1 1 d . . .
H4CA H 0.5729 0.8260 0.7813 0.055 Uiso 1 1 calc R . .
C5C C 0.4019(4) 0.7249(3) 0.7555(3) 0.0573(12) Uani 1 1 d . . .
H5CA H 0.4113 0.7055 0.8047 0.069 Uiso 1 1 calc R . .
C6C C 0.2922(3) 0.6817(3) 0.6981(3) 0.0423(9) Uani 1 1 d . . .
H6CA H 0.2267 0.6331 0.7083 0.051 Uiso 1 1 calc R . .
C1D C 0.1557(2) 0.6732(2) 0.44689(19) 0.0199(6) Uani 1 1 d . . .
C2D C 0.1577(3) 0.7647(3) 0.4430(2) 0.0278(7) Uani 1 1 d . . .
H2DA H 0.1425 0.8181 0.4961 0.033 Uiso 1 1 calc R . .
C3D C 0.1818(3) 0.7777(3) 0.3614(3) 0.0441(9) Uani 1 1 d . . .
H3DA H 0.1853 0.8408 0.3593 0.053 Uiso 1 1 calc R . .
C4D C 0.2008(4) 0.6991(4) 0.2833(3) 0.0518(11) Uani 1 1 d . . .
H4DA H 0.2162 0.7081 0.2274 0.062 Uiso 1 1 calc R . .
C5D C 0.1977(3) 0.6075(3) 0.2856(2) 0.0477(10) Uani 1 1 d . . .
H5DA H 0.2099 0.5535 0.2312 0.057 Uiso 1 1 calc R . .
C6D C 0.1766(3) 0.5944(3) 0.3679(2) 0.0319(8) Uani 1 1 d . . .
H6DA H 0.1764 0.5322 0.3703 0.038 Uiso 1 1 calc R . .
C1E C 0.1291(3) 0.8043(2) 0.9387(2) 0.0226(6) Uani 1 1 d . . .
C2E C 0.0831(3) 0.6999(3) 0.8698(3) 0.0408(9) Uani 1 1 d . . .
H2EA H 0.0399 0.6814 0.8103 0.049 Uiso 1 1 calc R . .
C3E C 0.1006(4) 0.6228(3) 0.8884(3) 0.0548(11) Uani 1 1 d . . .
H3EA H 0.0691 0.5513 0.8412 0.066 Uiso 1 1 calc R . .
C4E C 0.1631(3) 0.6483(3) 0.9744(3) 0.0450(9) Uani 1 1 d . . .
H4EA H 0.1756 0.5947 0.9859 0.054 Uiso 1 1 calc R . .
C5E C 0.2075(3) 0.7520(3) 1.0442(3) 0.0399(8) Uani 1 1 d . . .
H5EA H 0.2494 0.7698 1.1040 0.048 Uiso 1 1 calc R . .
C6E C 0.1906(3) 0.8300(3) 1.0263(2) 0.0319(7) Uani 1 1 d . . .
H6EA H 0.2211 0.9012 1.0741 0.038 Uiso 1 1 calc R . .
C1F C 0.2481(3) 1.0080(2) 0.9388(2) 0.0212(6) Uani 1 1 d . . .
C2F C 0.3216(3) 0.9874(3) 0.8699(2) 0.0375(8) Uani 1 1 d . . .
H2FA H 0.2973 0.9207 0.8152 0.045 Uiso 1 1 calc R . .
C3F C 0.4306(3) 1.0652(3) 0.8818(3) 0.0533(11) Uani 1 1 d . . .
H3FA H 0.4818 1.0511 0.8361 0.064 Uiso 1 1 calc R . .
C4F C 0.4647(3) 1.1641(3) 0.9610(3) 0.0519(11) Uani 1 1 d . . .
H4FA H 0.5383 1.2178 0.9684 0.062 Uiso 1 1 calc R . .
C5F C 0.3916(3) 1.1839(3) 1.0286(3) 0.0423(9) Uani 1 1 d . . .
H5FA H 0.4150 1.2514 1.0823 0.051 Uiso 1 1 calc R . .
C6F C 0.2845(3) 1.1063(2) 1.0188(2) 0.0309(7) Uani 1 1 d . . .
H6FA H 0.2357 1.1198 1.0665 0.037 Uiso 1 1 calc R . .
C100 C -0.4976(4) 0.5286(3) 0.5520(3) 0.0634(13) Uani 1 1 d . . .
Cl10 Cl -0.43970(11) 0.45440(11) 0.59888(11) 0.0794(4) Uani 1 1 d . . .
C200 C -0.434(2) 0.5628(17) 0.1967(16) 0.141(11) Uani 0.495(6) 1 d PDU A 1
Cl20 Cl -0.3670(3) 0.46466(18) 0.1498(2) 0.0601(9) Uani 0.495(6) 1 d PDU A 1
C300 C -0.5190(15) 0.5469(14) 0.1335(9) 0.112(7) Uani 0.495(6) 1 d PDU A 1
Cl30 Cl -0.5627(4) 0.6598(3) 0.1564(3) 0.0807(13) Uani 0.495(6) 1 d PDU A 1
C201 C -0.4052(10) 0.5902(8) 0.1903(9) 0.072(3) Uani 0.505(6) 1 d PDU A 2
C301 C -0.5032(19) 0.6076(16) 0.1995(7) 0.200(11) Uani 0.505(6) 1 d PDU A 2
Cl21 Cl -0.4108(3) 0.46505(19) 0.1062(3) 0.0623(10) Uani 0.505(6) 1 d PDU A 2
Cl31 Cl -0.5899(2) 0.5964(3) 0.1016(2) 0.0572(10) Uani 0.505(6) 1 d PDU A 2
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O2 Nd1 O3 81.87(7) . . ?
O2 Nd1 O1 84.26(7) . . ?
O3 Nd1 O1 88.07(7) . . ?
O2 Nd1 O12 126.51(7) . . ?
O3 Nd1 O12 80.16(7) . . ?
O1 Nd1 O12 144.27(7) . . ?
O2 Nd1 O31 144.94(6) . . ?
O3 Nd1 O31 128.89(6) . . ?
O1 Nd1 O31 80.99(7) . . ?
O12 Nd1 O31 80.60(7) . . ?
O2 Nd1 O21 82.98(7) . . ?
O3 Nd1 O21 141.86(7) . . ?
O1 Nd1 O21 124.87(6) . . ?
O12 Nd1 O21 81.21(7) . . ?
O31 Nd1 O21 79.79(7) . . ?
O2 Nd1 O11 76.50(7) . . ?
O3 Nd1 O11 73.43(7) . . ?
O1 Nd1 O11 154.84(7) . . ?
O12 Nd1 O11 50.12(7) . . ?
O31 Nd1 O11 123.88(7) . . ?
O21 Nd1 O11 69.05(6) . . ?
O2 Nd1 O22 75.41(6) . . ?
O3 Nd1 O22 152.61(6) . . ?
O1 Nd1 O22 74.76(6) . . ?
O12 Nd1 O22 125.89(7) . . ?
O31 Nd1 O22 70.08(6) . . ?
O21 Nd1 O22 50.12(6) . . ?
O11 Nd1 O22 114.86(6) . . ?
O2 Nd1 O32 152.37(7) . . ?
O3 Nd1 O32 79.03(6) . . ?
O1 Nd1 O32 75.35(7) . . ?
O12 Nd1 O32 69.35(7) . . ?
O31 Nd1 O32 49.87(6) . . ?
O21 Nd1 O32 124.01(7) . . ?
O11 Nd1 O32 116.23(7) . . ?
O22 Nd1 O32 115.71(6) . . ?
O2 Nd1 N10 101.29(7) . . ?
O3 Nd1 N10 72.36(7) . . ?
O1 Nd1 N10 158.47(7) . . ?
O12 Nd1 N10 25.25(7) . . ?
O31 Nd1 N10 104.07(8) . . ?
O21 Nd1 N10 76.63(7) . . ?
O11 Nd1 N10 25.23(7) . . ?
O22 Nd1 N10 126.75(6) . . ?
O32 Nd1 N10 91.77(7) . . ?
O2 Nd1 N20 76.69(7) . . ?
O3 Nd1 N20 156.15(7) . . ?
O1 Nd1 N20 99.94(6) . . ?
O12 Nd1 N20 104.37(7) . . ?
O31 Nd1 N20 74.81(6) . . ?
O21 Nd1 N20 25.00(6) . . ?
O11 Nd1 N20 91.33(7) . . ?
O22 Nd1 N20 25.20(6) . . ?
O32 Nd1 N20 124.67(7) . . ?
N10 Nd1 N20 101.59(7) . . ?
O2 Nd1 N30 158.88(7) . . ?
O3 Nd1 N30 103.97(7) . . ?
O1 Nd1 N30 75.78(6) . . ?
O12 Nd1 N30 74.61(7) . . ?
O31 Nd1 N30 24.98(6) . . ?
O21 Nd1 N30 102.70(7) . . ?
O11 Nd1 N30 124.59(6) . . ?
O22 Nd1 N30 92.50(6) . . ?
O32 Nd1 N30 24.94(6) . . ?
N10 Nd1 N30 99.82(7) . . ?
N20 Nd1 N30 99.78(7) . . ?
O1 P1 C1A 109.71(12) . . ?
O1 P1 C1B 111.87(12) . . ?
C1A P1 C1B 105.93(12) . . ?
O1 P1 C1 112.14(12) . . ?
C1A P1 C1 109.42(13) . . ?
C1B P1 C1 107.54(13) . . ?
O2 P2 C1D 111.08(12) . . ?
O2 P2 C1C 111.47(12) . . ?
C1D P2 C1C 107.55(13) . . ?
O2 P2 C2 110.38(12) . . ?
C1D P2 C2 108.74(13) . . ?
C1C P2 C2 107.48(13) . . ?
O3 P3 C1F 110.91(12) . . ?
O3 P3 C1E 112.08(13) . . ?
C1F P3 C1E 107.97(14) . . ?
O3 P3 C3 110.96(13) . . ?
C1F P3 C3 109.22(14) . . ?
C1E P3 C3 105.50(13) . . ?
P1 O1 Nd1 156.02(12) . . ?
P2 O2 Nd1 170.13(12) . . ?
P3 O3 Nd1 173.34(12) . . ?
N10 O11 Nd1 95.70(17) . . ?
N10 O12 Nd1 96.56(15) . . ?
N20 O21 Nd1 97.58(14) . . ?
N20 O22 Nd1 95.59(14) . . ?
N30 O31 Nd1 97.78(16) . . ?
N30 O32 Nd1 95.93(14) . . ?
O13 N10 O11 122.0(3) . . ?
O13 N10 O12 121.9(3) . . ?
O11 N10 O12 116.0(2) . . ?
O13 N10 Nd1 168.4(2) . . ?
O11 N10 Nd1 59.07(14) . . ?
O12 N10 Nd1 58.19(13) . . ?
O23 N20 O21 121.8(2) . . ?
O23 N20 O22 121.8(2) . . ?
O21 N20 O22 116.4(2) . . ?
O23 N20 Nd1 174.6(2) . . ?
O21 N20 Nd1 57.43(12) . . ?
O22 N20 Nd1 59.21(12) . . ?
O33 N30 O32 122.3(2) . . ?
O33 N30 O31 121.5(3) . . ?
O32 N30 O31 116.2(2) . . ?
O33 N30 Nd1 175.11(19) . . ?
O32 N30 Nd1 59.12(13) . . ?
O31 N30 Nd1 57.24(13) . . ?
C1 C1 P1 112.9(3) 2_576 . ?
C2 C2 P2 111.8(3) 2_566 . ?
C3 C3 P3 112.9(2) 2_577 . ?
C2A C1A C6A 119.4(3) . . ?
C2A C1A P1 121.5(2) . . ?
C6A C1A P1 119.0(2) . . ?
C3A C2A C1A 120.3(3) . . ?
C2A C3A C4A 120.1(3) . . ?
C5A C4A C3A 120.1(3) . . ?
C4A C5A C6A 120.3(3) . . ?
C5A C6A C1A 119.7(3) . . ?
C6B C1B C2B 119.3(3) . . ?
C6B C1B P1 122.5(2) . . ?
C2B C1B P1 118.2(2) . . ?
C1B C2B C3B 120.8(3) . . ?
C4B C3B C2B 119.9(3) . . ?
C3B C4B C5B 119.7(3) . . ?
C4B C5B C6B 120.8(4) . . ?
C1B C6B C5B 119.5(3) . . ?
C2C C1C C6C 119.1(3) . . ?
C2C C1C P2 120.5(2) . . ?
C6C C1C P2 120.3(2) . . ?
C1C C2C C3C 120.7(3) . . ?
C4C C3C C2C 120.2(3) . . ?
C3C C4C C5C 119.6(3) . . ?
C6C C5C C4C 120.6(4) . . ?
C5C C6C C1C 119.9(3) . . ?
C2D C1D C6D 119.6(3) . . ?
C2D C1D P2 119.1(2) . . ?
C6D C1D P2 121.2(2) . . ?
C3D C2D C1D 119.8(3) . . ?
C4D C3D C2D 120.2(4) . . ?
C3D C4D C5D 120.7(3) . . ?
C4D C5D C6D 119.9(3) . . ?
C5D C6D C1D 119.7(3) . . ?
C2E C1E C6E 119.5(3) . . ?
C2E C1E P3 120.8(2) . . ?
C6E C1E P3 119.7(2) . . ?
C3E C2E C1E 119.6(3) . . ?
C4E C3E C2E 121.0(4) . . ?
C3E C4E C5E 119.8(3) . . ?
C4E C5E C6E 119.7(3) . . ?
C5E C6E C1E 120.4(3) . . ?
C6F C1F C2F 119.8(3) . . ?
C6F C1F P3 122.2(2) . . ?
C2F C1F P3 118.0(2) . . ?
C3F C2F C1F 119.7(3) . . ?
C2F C3F C4F 120.0(4) . . ?
C5F C4F C3F 120.0(3) . . ?
C4F C5F C6F 120.5(3) . . ?
C5F C6F C1F 120.1(3) . . ?
C100 C100 Cl10 102.4(4) 2_466 . ?
C300 C200 Cl20 111.9(15) . . ?
C200 C300 Cl30 116.1(14) . . ?
C301 C201 Cl21 118.3(10) . . ?
C201 C301 Cl31 121.1(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.3517(19) . ?
Nd1 O3 2.3708(19) . ?
Nd1 O1 2.3857(18) . ?
Nd1 O12 2.543(2) . ?
Nd1 O31 2.548(2) . ?
Nd1 O21 2.5484(19) . ?
Nd1 O11 2.563(2) . ?
Nd1 O22 2.5876(19) . ?
Nd1 O32 2.590(2) . ?
Nd1 N10 2.973(2) . ?
Nd1 N20 2.998(2) . ?
Nd1 N30 3.001(2) . ?
P1 O1 1.511(2) . ?
P1 C1A 1.806(3) . ?
P1 C1B 1.813(3) . ?
P1 C1 1.816(3) . ?
P2 O2 1.510(2) . ?
P2 C1D 1.803(3) . ?
P2 C1C 1.803(3) . ?
P2 C2 1.807(3) . ?
P3 O3 1.511(2) . ?
P3 C1F 1.803(3) . ?
P3 C1E 1.803(3) . ?
P3 C3 1.805(3) . ?
O11 N10 1.274(3) . ?
O12 N10 1.277(3) . ?
O13 N10 1.224(3) . ?
O21 N20 1.278(3) . ?
O22 N20 1.282(3) . ?
O23 N20 1.221(3) . ?
O31 N30 1.279(3) . ?
O32 N30 1.273(3) . ?
O33 N30 1.225(3) . ?
C1 C1 1.552(5) 2_576 ?
C2 C2 1.538(5) 2_566 ?
C3 C3 1.539(6) 2_577 ?
C1A C2A 1.394(4) . ?
C1A C6A 1.398(4) . ?
C2A C3A 1.382(4) . ?
C3A C4A 1.389(5) . ?
C4A C5A 1.377(5) . ?
C5A C6A 1.394(4) . ?
C1B C6B 1.379(5) . ?
C1B C2B 1.384(4) . ?
C2B C3B 1.389(4) . ?
C3B C4B 1.370(5) . ?
C4B C5B 1.376(5) . ?
C5B C6B 1.399(5) . ?
C1C C2C 1.385(4) . ?
C1C C6C 1.394(5) . ?
C2C C3C 1.390(5) . ?
C3C C4C 1.374(5) . ?
C4C C5C 1.389(6) . ?
C5C C6C 1.387(5) . ?
C1D C2D 1.393(4) . ?
C1D C6D 1.399(4) . ?
C2D C3D 1.388(5) . ?
C3D C4D 1.379(6) . ?
C4D C5D 1.378(6) . ?
C5D C6D 1.394(5) . ?
C1E C2E 1.387(4) . ?
C1E C6E 1.394(4) . ?
C2E C3E 1.384(5) . ?
C3E C4E 1.378(6) . ?
C4E C5E 1.384(5) . ?
C5E C6E 1.387(5) . ?
C1F C6F 1.396(4) . ?
C1F C2F 1.399(4) . ?
C2F C3F 1.392(5) . ?
C3F C4F 1.396(6) . ?
C4F C5F 1.381(6) . ?
C5F C6F 1.383(5) . ?
C100 C100 1.475(9) 2_466 ?
C100 Cl10 1.865(6) . ?
C200 C300 1.31(2) . ?
C200 Cl20 1.807(12) . ?
C300 Cl30 1.835(11) . ?
C201 C301 1.294(18) . ?
C201 Cl21 1.759(10) . ?
C301 Cl31 1.769(9) . ?
