#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/02/7210256.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_7210256
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Chen, Xin'
'Zhang, Hong'
_publ_section_title
;
 Coordination polymers of lanthanide complexes with benzene dicarboxylato
 ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6340
_journal_paper_doi               10.1039/c3ce40357b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C33 H22 Nd O11, H2 O'
_chemical_formula_sum            'C33 H24 Nd O12'
_chemical_formula_weight         756.76
_chemical_melting_point          ?
_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                102.313(7)
_cell_angle_beta                 110.938(10)
_cell_angle_gamma                100.587(6)
_cell_formula_units_Z            2
_cell_length_a                   10.4475(11)
_cell_length_b                   11.5142(6)
_cell_length_c                   14.0367(16)
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1687
_cell_measurement_theta_min      2.9113
_cell_volume                     1476.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10184
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.7588
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_crystal_colour            Light-purple
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                5015
_reflns_number_total             5757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40357b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1476.9(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210256
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
Nd1 Nd 0.61470(2) 0.56307(2) 0.659936(17) 0.01410(9) Uani 1 1 d .
C1 C 0.7995(5) 0.7871(4) 0.8223(4) 0.0219(10) Uani 1 1 d .
C2 C 0.9029(5) 0.8997(4) 0.9129(3) 0.0218(10) Uani 1 1 d .
C3 C 1.1067(5) 1.0782(4) 0.9888(4) 0.0253(11) Uani 1 1 d .
H3 H 1.1792 1.1312 0.9818 0.030 Uiso 1 1 calc R
C4 C 1.0110(5) 0.9793(4) 0.9013(3) 0.0217(10) Uani 1 1 d .
C5 C 1.0199(5) 0.9643(4) 0.7941(4) 0.0254(11) Uani 1 1 d .
C6 C 1.1351(6) 0.9150(4) 0.7767(4) 0.0290(12) Uani 1 1 d .
C7 C 1.2578(7) 0.9173(6) 0.8601(5) 0.0421(15) Uani 1 1 d .
H7 H 1.2669 0.9433 0.9303 0.051 Uiso 1 1 calc R
C8 C 1.3675(8) 0.8811(6) 0.8395(6) 0.0592(19) Uani 1 1 d .
H8 H 1.4511 0.8855 0.8959 0.071 Uiso 1 1 calc R
C9 C 1.3524(8) 0.8386(6) 0.7356(5) 0.0549(17) Uani 1 1 d U
H9 H 1.4258 0.8142 0.7219 0.066 Uiso 1 1 calc R
C10 C 1.2324(8) 0.8324(6) 0.6542(6) 0.0555(17) Uani 1 1 d U
H10 H 1.2221 0.8017 0.5842 0.067 Uiso 1 1 calc R
C11 C 1.1219(7) 0.8716(5) 0.6732(5) 0.0481(16) Uani 1 1 d .
H11 H 1.0397 0.8684 0.6160 0.058 Uiso 1 1 calc R
C12 C 0.7005(5) 0.4909(4) 0.4282(3) 0.0175(9) Uani 1 1 d .
C13 C 0.8564(5) 0.5000(4) 0.4651(3) 0.0195(10) Uani 1 1 d .
C14 C 0.9268(5) 0.4795(4) 0.5617(3) 0.0224(10) Uani 1 1 d .
H14 H 0.8773 0.4657 0.6036 0.027 Uiso 1 1 calc R
C15 C 0.9314(5) 0.5209(4) 0.4021(4) 0.0213(10) Uani 1 1 d .
C16 C 0.8663(5) 0.5444(5) 0.2961(4) 0.0265(11) Uani 1 1 d .
C17 C 0.8024(6) 0.6491(5) 0.2892(4) 0.0326(12) Uani 1 1 d .
C18 C 0.8188(7) 0.7367(5) 0.3792(5) 0.0467(15) Uani 1 1 d .
H18 H 0.8696 0.7310 0.4467 0.056 Uiso 1 1 calc R
C19 C 0.7579(8) 0.8362(6) 0.3687(7) 0.070(2) Uani 1 1 d .
H19 H 0.7675 0.8967 0.4284 0.084 Uiso 1 1 calc R
C20 C 0.6836(8) 0.8398(7) 0.2659(6) 0.065(2) Uani 1 1 d U
H20 H 0.6427 0.9043 0.2577 0.078 Uiso 1 1 calc R
C21 C 0.6684(8) 0.7570(7) 0.1802(6) 0.0640(19) Uani 1 1 d U
H21 H 0.6176 0.7637 0.1130 0.077 Uiso 1 1 calc R
C22 C 0.7273(6) 0.6593(6) 0.1884(5) 0.0474(16) Uani 1 1 d .
H22 H 0.7169 0.6008 0.1270 0.057 Uiso 1 1 calc R
C23 C 0.4835(5) 0.7423(4) 0.4949(3) 0.0189(10) Uani 1 1 d .
C24 C 0.4869(5) 0.8750(4) 0.4975(3) 0.0174(9) Uani 1 1 d .
C25 C 0.6055(5) 0.9704(4) 0.5754(3) 0.0205(10) Uani 1 1 d .
H25 H 0.6766 0.9510 0.6265 0.025 Uiso 1 1 calc R
C26 C 0.3805(5) 0.9064(4) 0.4217(3) 0.0182(10) Uani 1 1 d .
C27 C 0.2437(5) 0.8106(4) 0.3421(4) 0.0210(10) Uani 1 1 d .
C28 C 0.2107(5) 0.7843(4) 0.2263(4) 0.0242(11) Uani 1 1 d .
C29 C 0.3155(6) 0.8249(5) 0.1914(4) 0.0365(13) Uani 1 1 d .
H29 H 0.4059 0.8746 0.2408 0.044 Uiso 1 1 calc R
C30 C 0.2849(8) 0.7913(7) 0.0841(5) 0.0574(18) Uani 1 1 d .
H30 H 0.3556 0.8159 0.0610 0.069 Uiso 1 1 calc R
C31 C 0.1492(8) 0.7210(6) 0.0104(5) 0.0532(18) Uani 1 1 d .
H31 H 0.1291 0.6995 -0.0623 0.064 Uiso 1 1 calc R
C32 C 0.0440(7) 0.6825(6) 0.0428(4) 0.0480(17) Uani 1 1 d .
H32 H -0.0474 0.6360 -0.0073 0.058 Uiso 1 1 calc R
C33 C 0.0753(6) 0.7137(5) 0.1508(4) 0.0333(13) Uani 1 1 d .
H33 H 0.0046 0.6869 0.1732 0.040 Uiso 1 1 calc R
O1 O 0.8298(4) 0.7484(3) 0.7452(3) 0.0286(8) Uani 1 1 d .
O2 O 0.6871(4) 0.7321(3) 0.8276(2) 0.0296(8) Uani 1 1 d .
O3 O 0.9384(4) 0.9978(4) 0.7275(3) 0.0389(9) Uani 1 1 d .
O4 O 0.6209(3) 0.4465(3) 0.3313(2) 0.0250(7) Uani 1 1 d .
O5 O 0.6524(3) 0.5257(3) 0.4975(2) 0.0200(7) Uani 1 1 d .
O6 O 0.8754(4) 0.4800(4) 0.2192(3) 0.0430(10) Uani 1 1 d .
O7 O 0.5726(4) 0.3382(3) 0.5950(2) 0.0247(8) Uani 1 1 d .
O8 O 0.5399(4) 0.7230(3) 0.5830(2) 0.0235(7) Uani 1 1 d .
O9 O 0.1620(4) 0.7563(3) 0.3723(3) 0.0337(8) Uani 1 1 d .
O1W O 0.8415(4) 0.5195(3) 0.7696(3) 0.0330(9) Uani 1 1 d .
H1WB H 0.9311 0.5474 0.7894 0.040 Uiso 1 1 d R
H1WA H 0.8203 0.4408 0.7475 0.040 Uiso 1 1 d R
O2W O 0.5931(4) 0.4602(3) 0.8002(3) 0.0395(9) Uani 1 1 d .
H2WA H 0.5597 0.5010 0.8388 0.047 Uiso 1 1 d R
H2WB H 0.5422 0.3852 0.7758 0.047 Uiso 1 1 d R
O3W O 0.5024(7) 0.3609(5) 0.0855(4) 0.0866(17) Uani 1 1 d .
H3WA H 0.4264 0.3224 0.0884 0.104 Uiso 1 1 d R
H3WB H 0.5715 0.3697 0.1450 0.104 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Nd Nd -0.1943 3.0179 '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'
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
O5 Nd1 O8 75.44(10) . .
O5 Nd1 O7 74.32(10) . .
O8 Nd1 O7 136.34(10) . .
O5 Nd1 O2 139.43(11) . .
O8 Nd1 O2 80.96(11) . .
O7 Nd1 O2 140.79(11) . .
O5 Nd1 O4 125.06(10) . 2_666
O8 Nd1 O4 76.51(11) . 2_666
O7 Nd1 O4 96.21(11) . 2_666
O2 Nd1 O4 79.25(11) . 2_666
O5 Nd1 O1 89.33(10) . .
O8 Nd1 O1 74.33(11) . .
O7 Nd1 O1 135.34(11) . .
O2 Nd1 O1 52.32(10) . .
O4 Nd1 O1 126.20(10) 2_666 .
O5 Nd1 O1W 94.93(10) . .
O8 Nd1 O1W 139.51(12) . .
O7 Nd1 O1W 74.01(11) . .
O2 Nd1 O1W 82.08(11) . .
O4 Nd1 O1W 135.17(11) 2_666 .
O1 Nd1 O1W 66.20(12) . .
O5 Nd1 O2W 141.87(11) . .
O8 Nd1 O2W 140.45(11) . .
O7 Nd1 O2W 68.88(11) . .
O2 Nd1 O2W 73.14(11) . .
O4 Nd1 O2W 69.75(11) 2_666 .
O1 Nd1 O2W 109.89(12) . .
O1W Nd1 O2W 65.91(12) . .
O5 Nd1 O5 76.07(10) . 2_666
O8 Nd1 O5 68.42(10) . 2_666
O7 Nd1 O5 74.22(10) . 2_666
O2 Nd1 O5 124.46(10) . 2_666
O4 Nd1 O5 49.78(9) 2_666 2_666
O1 Nd1 O5 142.29(11) . 2_666
O1W Nd1 O5 148.23(10) . 2_666
O2W Nd1 O5 102.57(11) . 2_666
O5 Nd1 C1 114.66(12) . .
O8 Nd1 C1 76.85(12) . .
O7 Nd1 C1 145.22(12) . .
O2 Nd1 C1 26.31(12) . .
O4 Nd1 C1 103.41(12) 2_666 .
O1 Nd1 C1 26.03(12) . .
O1W Nd1 C1 71.80(12) . .
O2W Nd1 C1 91.25(13) . .
O5 Nd1 C1 139.75(11) 2_666 .
O5 Nd1 C12 100.90(11) . 2_666
O8 Nd1 C12 69.60(11) . 2_666
O7 Nd1 C12 86.09(12) . 2_666
O2 Nd1 C12 101.13(12) . 2_666
O4 Nd1 C12 24.41(10) 2_666 2_666
O1 Nd1 C12 138.34(11) . 2_666
O1W Nd1 C12 150.18(12) . 2_666
O2W Nd1 C12 86.45(12) . 2_666
O5 Nd1 C12 25.43(10) 2_666 2_666
C1 Nd1 C12 122.12(13) . 2_666
O5 Nd1 Nd1 40.55(7) . 2_666
O8 Nd1 Nd1 66.62(7) . 2_666
O7 Nd1 Nd1 69.89(7) . 2_666
O2 Nd1 Nd1 146.48(9) . 2_666
O4 Nd1 Nd1 84.91(7) 2_666 2_666
O1 Nd1 Nd1 121.53(8) . 2_666
O1W Nd1 Nd1 128.38(7) . 2_666
O2W Nd1 Nd1 128.07(9) . 2_666
O5 Nd1 Nd1 35.52(6) 2_666 2_666
C1 Nd1 Nd1 139.56(10) . 2_666
C12 Nd1 Nd1 60.54(8) 2_666 2_666
O1 C1 O2 121.8(4) . .
O1 C1 C2 118.8(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 Nd1 61.5(2) . .
O2 C1 Nd1 60.3(2) . .
C2 C1 Nd1 175.6(3) . .
C3 C2 C4 119.7(4) 2_777 .
C3 C2 C1 118.9(4) 2_777 .
C4 C2 C1 121.4(4) . .
C4 C3 C2 121.6(5) . 2_777
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 2_777 .
C3 C4 C2 118.7(4) . .
C3 C4 C5 119.5(4) . .
C2 C4 C5 121.7(4) . .
O3 C5 C6 122.0(5) . .
O3 C5 C4 119.2(4) . .
C6 C5 C4 118.7(4) . .
C11 C6 C7 118.8(5) . .
C11 C6 C5 118.3(5) . .
C7 C6 C5 122.8(4) . .
C6 C7 C8 120.2(6) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C9 C8 C7 120.1(7) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C8 120.1(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.8(6) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C6 C11 C10 119.9(6) . .
C6 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
O4 C12 O5 121.6(4) . .
O4 C12 C13 119.4(4) . .
O5 C12 C13 119.0(4) . .
O4 C12 Nd1 56.1(2) . 2_666
O5 C12 Nd1 65.8(2) . 2_666
C13 C12 Nd1 172.2(3) . 2_666
C14 C13 C15 118.9(4) . .
C14 C13 C12 118.8(4) . .
C15 C13 C12 122.2(4) . .
C15 C14 C13 122.0(4) 2_766 .
C15 C14 H14 119.0 2_766 .
C13 C14 H14 119.0 . .
C14 C15 C13 119.1(4) 2_766 .
C14 C15 C16 117.4(4) 2_766 .
C13 C15 C16 123.6(4) . .
O6 C16 C17 121.9(5) . .
O6 C16 C15 118.0(4) . .
C17 C16 C15 120.0(4) . .
C18 C17 C22 119.7(6) . .
C18 C17 C16 121.7(5) . .
C22 C17 C16 118.6(5) . .
C17 C18 C19 119.6(7) . .
C17 C18 H18 120.2 . .
C19 C18 H18 120.2 . .
C20 C19 C18 117.5(7) . .
C20 C19 H19 121.3 . .
C18 C19 H19 121.3 . .
C21 C20 C19 123.0(8) . .
C21 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
C20 C21 C22 120.6(7) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C21 C22 C17 119.5(7) . .
C21 C22 H22 120.2 . .
C17 C22 H22 120.2 . .
O7 C23 O8 125.7(4) 2_666 .
O7 C23 C24 117.3(4) 2_666 .
O8 C23 C24 117.0(4) . .
C25 C24 C26 118.4(4) . .
C25 C24 C23 118.5(4) . .
C26 C24 C23 123.0(4) . .
C26 C25 C24 121.5(4) 2_676 .
C26 C25 H25 119.3 2_676 .
C24 C25 H25 119.3 . .
C25 C26 C24 120.1(4) 2_676 .
C25 C26 C27 118.2(4) 2_676 .
C24 C26 C27 121.4(4) . .
O9 C27 C28 120.8(4) . .
O9 C27 C26 120.5(4) . .
C28 C27 C26 118.7(4) . .
C33 C28 C29 118.9(4) . .
C33 C28 C27 119.9(5) . .
C29 C28 C27 121.2(4) . .
C30 C29 C28 119.9(5) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.1(6) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C32 C31 C30 120.9(5) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 119.2(6) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C32 C33 C28 121.0(5) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
C1 O1 Nd1 92.5(3) . .
C1 O2 Nd1 93.4(3) . .
C12 O4 Nd1 99.5(3) . 2_666
C12 O5 Nd1 162.1(3) . .
C12 O5 Nd1 88.8(2) . 2_666
Nd1 O5 Nd1 103.93(10) . 2_666
C23 O7 Nd1 135.4(3) 2_666 .
C23 O8 Nd1 141.8(3) . .
Nd1 O1W H1WB 138.3 . .
Nd1 O1W H1WA 102.7 . .
H1WB O1W H1WA 107.4 . .
Nd1 O2W H2WA 110.5 . .
Nd1 O2W H2WB 115.7 . .
H2WA O2W H2WB 107.8 . .
H3WA O3W H3WB 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O5 2.414(3) .
Nd1 O8 2.437(3) .
Nd1 O7 2.453(3) .
Nd1 O2 2.476(3) .
Nd1 O4 2.491(3) 2_666
Nd1 O1 2.502(3) .
Nd1 O1W 2.529(3) .
Nd1 O2W 2.557(3) .
Nd1 O5 2.701(3) 2_666
Nd1 C1 2.845(4) .
Nd1 C12 2.962(5) 2_666
C1 O1 1.249(5) .
C1 O2 1.263(6) .
C1 C2 1.505(6) .
C2 C3 1.392(7) 2_777
C2 C4 1.399(7) .
C3 C4 1.383(6) .
C3 C2 1.392(7) 2_777
C3 H3 0.9300 .
C4 C5 1.516(6) .
C5 O3 1.205(6) .
C5 C6 1.495(7) .
C6 C11 1.378(7) .
C6 C7 1.385(8) .
C7 C8 1.390(8) .
C7 H7 0.9300 .
C8 C9 1.376(9) .
C8 H8 0.9300 .
C9 C10 1.338(9) .
C9 H9 0.9300 .
C10 C11 1.403(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O4 1.241(5) .
C12 O5 1.272(5) .
C12 C13 1.498(6) .
C12 Nd1 2.962(5) 2_666
C13 C14 1.387(6) .
C13 C15 1.403(6) .
C14 C15 1.385(6) 2_766
C14 H14 0.9300 .
C15 C14 1.385(6) 2_766
C15 C16 1.506(6) .
C16 O6 1.218(6) .
C16 C17 1.485(7) .
C17 C18 1.371(8) .
C17 C22 1.395(8) .
C18 C19 1.418(9) .
C18 H18 0.9300 .
C19 C20 1.387(11) .
C19 H19 0.9300 .
C20 C21 1.304(9) .
C20 H20 0.9300 .
C21 C22 1.385(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O7 1.252(5) 2_666
C23 O8 1.253(5) .
C23 C24 1.515(6) .
C24 C25 1.399(6) .
C24 C26 1.401(6) .
C25 C26 1.390(6) 2_676
C25 H25 0.9300 .
C26 C25 1.390(6) 2_676
C26 C27 1.504(6) .
C27 O9 1.213(6) .
C27 C28 1.485(6) .
C28 C33 1.387(7) .
C28 C29 1.397(7) .
C29 C30 1.371(8) .
C29 H29 0.9300 .
C30 C31 1.382(9) .
C30 H30 0.9300 .
C31 C32 1.370(9) .
C31 H31 0.9300 .
C32 C33 1.379(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
O4 Nd1 2.491(3) 2_666
O5 Nd1 2.701(3) 2_666
O7 C23 1.252(5) 2_666
O1W H1WB 0.8500 .
O1W H1WA 0.8501 .
O2W H2WA 0.8496 .
O2W H2WB 0.8489 .
O3W H3WA 0.8539 .
O3W H3WB 0.8571 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Nd1 C1 O1 -14.2(3) . .
O8 Nd1 C1 O1 -81.1(3) . .
O7 Nd1 C1 O1 83.9(3) . .
O2 Nd1 C1 O1 -177.4(5) . .
O4 Nd1 C1 O1 -153.6(3) 2_666 .
O1W Nd1 C1 O1 72.9(3) . .
O2W Nd1 C1 O1 137.0(3) . .
O5 Nd1 C1 O1 -111.8(3) 2_666 .
C12 Nd1 C1 O1 -136.4(3) 2_666 .
Nd1 Nd1 C1 O1 -55.6(3) 2_666 .
O5 Nd1 C1 O2 163.2(3) . .
O8 Nd1 C1 O2 96.2(3) . .
O7 Nd1 C1 O2 -98.8(3) . .
O4 Nd1 C1 O2 23.8(3) 2_666 .
O1 Nd1 C1 O2 177.4(5) . .
O1W Nd1 C1 O2 -109.8(3) . .
O2W Nd1 C1 O2 -45.7(3) . .
O5 Nd1 C1 O2 65.6(3) 2_666 .
C12 Nd1 C1 O2 40.9(3) 2_666 .
Nd1 Nd1 C1 O2 121.8(3) 2_666 .
O1 C1 C2 C3 -161.0(5) . 2_777
O2 C1 C2 C3 16.8(7) . 2_777
O1 C1 C2 C4 16.6(7) . .
O2 C1 C2 C4 -165.6(5) . .
C2 C3 C4 C2 -0.4(8) 2_777 .
C2 C3 C4 C5 175.8(4) 2_777 .
C3 C2 C4 C3 0.4(8) 2_777 .
C1 C2 C4 C3 -177.2(4) . .
C3 C2 C4 C5 -175.8(4) 2_777 .
C1 C2 C4 C5 6.7(7) . .
C3 C4 C5 O3 -100.0(6) . .
C2 C4 C5 O3 76.1(6) . .
C3 C4 C5 C6 76.6(6) . .
C2 C4 C5 C6 -107.3(5) . .
O3 C5 C6 C11 -20.0(8) . .
C4 C5 C6 C11 163.5(5) . .
O3 C5 C6 C7 156.4(6) . .
C4 C5 C6 C7 -20.1(7) . .
C11 C6 C7 C8 2.5(9) . .
C5 C6 C7 C8 -173.8(5) . .
C6 C7 C8 C9 -2.2(10) . .
C7 C8 C9 C10 0.2(11) . .
C8 C9 C10 C11 1.6(11) . .
C7 C6 C11 C10 -0.8(9) . .
C5 C6 C11 C10 175.7(5) . .
C9 C10 C11 C6 -1.2(10) . .
O4 C12 C13 C14 -143.4(4) . .
O5 C12 C13 C14 34.5(6) . .
O4 C12 C13 C15 32.6(6) . .
O5 C12 C13 C15 -149.4(4) . .
C15 C13 C14 C15 -0.1(8) . 2_766
C12 C13 C14 C15 176.1(4) . 2_766
C14 C13 C15 C14 0.1(7) . 2_766
C12 C13 C15 C14 -176.0(4) . 2_766
C14 C13 C15 C16 -179.9(5) . .
C12 C13 C15 C16 4.1(7) . .
C14 C15 C16 O6 53.0(7) 2_766 .
C13 C15 C16 O6 -127.0(5) . .
C14 C15 C16 C17 -122.8(5) 2_766 .
C13 C15 C16 C17 57.1(7) . .
O6 C16 C17 C18 -166.1(5) . .
C15 C16 C17 C18 9.6(8) . .
O6 C16 C17 C22 12.2(8) . .
C15 C16 C17 C22 -172.1(5) . .
C22 C17 C18 C19 0.6(9) . .
C16 C17 C18 C19 178.9(6) . .
C17 C18 C19 C20 -0.1(10) . .
C18 C19 C20 C21 -0.3(12) . .
C19 C20 C21 C22 0.1(12) . .
C20 C21 C22 C17 0.5(11) . .
C18 C17 C22 C21 -0.9(9) . .
C16 C17 C22 C21 -179.2(5) . .
O7 C23 C24 C25 -144.4(4) 2_666 .
O8 C23 C24 C25 34.1(6) . .
O7 C23 C24 C26 31.9(7) 2_666 .
O8 C23 C24 C26 -149.5(4) . .
C26 C24 C25 C26 -0.4(7) . 2_676
C23 C24 C25 C26 176.1(4) . 2_676
C25 C24 C26 C25 0.4(7) . 2_676
C23 C24 C26 C25 -175.9(4) . 2_676
C25 C24 C26 C27 -174.1(4) . .
C23 C24 C26 C27 9.5(7) . .
C25 C26 C27 O9 -112.2(5) 2_676 .
C24 C26 C27 O9 62.4(6) . .
C25 C26 C27 C28 67.7(5) 2_676 .
C24 C26 C27 C28 -117.6(5) . .
O9 C27 C28 C33 11.4(7) . .
C26 C27 C28 C33 -168.6(4) . .
O9 C27 C28 C29 -165.8(5) . .
C26 C27 C28 C29 14.2(7) . .
C33 C28 C29 C30 -2.1(8) . .
C27 C28 C29 C30 175.1(5) . .
C28 C29 C30 C31 2.2(10) . .
C29 C30 C31 C32 -0.8(11) . .
C30 C31 C32 C33 -0.7(10) . .
C31 C32 C33 C28 0.8(9) . .
C29 C28 C33 C32 0.6(8) . .
C27 C28 C33 C32 -176.7(5) . .
O2 C1 O1 Nd1 -2.7(5) . .
C2 C1 O1 Nd1 175.0(4) . .
O5 Nd1 O1 C1 167.1(3) . .
O8 Nd1 O1 C1 92.1(3) . .
O7 Nd1 O1 C1 -126.2(3) . .
O2 Nd1 O1 C1 1.5(3) . .
O4 Nd1 O1 C1 32.4(3) 2_666 .
O1W Nd1 O1 C1 -97.2(3) . .
O2W Nd1 O1 C1 -46.5(3) . .
O5 Nd1 O1 C1 101.3(3) 2_666 .
C12 Nd1 O1 C1 61.4(3) 2_666 .
Nd1 Nd1 O1 C1 141.1(3) 2_666 .
O1 C1 O2 Nd1 2.7(5) . .
C2 C1 O2 Nd1 -175.0(4) . .
O5 Nd1 O2 C1 -23.8(4) . .
O8 Nd1 O2 C1 -78.6(3) . .
O7 Nd1 O2 C1 116.9(3) . .
O4 Nd1 O2 C1 -156.5(3) 2_666 .
O1 Nd1 O2 C1 -1.5(3) . .
O1W Nd1 O2 C1 64.5(3) . .
O2W Nd1 O2 C1 131.6(3) . .
O5 Nd1 O2 C1 -134.5(3) 2_666 .
C12 Nd1 O2 C1 -145.6(3) 2_666 .
Nd1 Nd1 O2 C1 -93.2(3) 2_666 .
O5 C12 O4 Nd1 -5.4(5) . 2_666
C13 C12 O4 Nd1 172.5(3) . 2_666
O4 C12 O5 Nd1 140.7(7) . .
C13 C12 O5 Nd1 -37.1(11) . .
Nd1 C12 O5 Nd1 135.9(9) 2_666 .
O4 C12 O5 Nd1 4.9(4) . 2_666
C13 C12 O5 Nd1 -173.0(4) . 2_666
O8 Nd1 O5 C12 154.9(9) . .
O7 Nd1 O5 C12 -57.0(9) . .
O2 Nd1 O5 C12 98.5(9) . .
O4 Nd1 O5 C12 -143.6(9) 2_666 .
O1 Nd1 O5 C12 80.9(9) . .
O1W Nd1 O5 C12 14.9(9) . .
O2W Nd1 O5 C12 -41.5(10) . .
O5 Nd1 O5 C12 -134.2(10) 2_666 .
C1 Nd1 O5 C12 87.1(9) . .
C12 Nd1 O5 C12 -139.7(9) 2_666 .
Nd1 Nd1 O5 C12 -134.2(10) 2_666 .
O8 Nd1 O5 Nd1 -70.91(11) . 2_666
O7 Nd1 O5 Nd1 77.21(12) . 2_666
O2 Nd1 O5 Nd1 -127.35(15) . 2_666
O4 Nd1 O5 Nd1 -9.37(16) 2_666 2_666
O1 Nd1 O5 Nd1 -144.88(12) . 2_666
O1W Nd1 O5 Nd1 149.07(12) . 2_666
O2W Nd1 O5 Nd1 92.70(18) . 2_666
O5 Nd1 O5 Nd1 0.0 2_666 2_666
C1 Nd1 O5 Nd1 -138.71(12) . 2_666
C12 Nd1 O5 Nd1 -5.54(13) 2_666 2_666
O5 Nd1 O7 C23 -37.6(4) . 2_666
O8 Nd1 O7 C23 10.1(5) . 2_666
O2 Nd1 O7 C23 167.7(4) . 2_666
O4 Nd1 O7 C23 87.1(4) 2_666 2_666
O1 Nd1 O7 C23 -110.1(4) . 2_666
O1W Nd1 O7 C23 -137.6(4) . 2_666
O2W Nd1 O7 C23 152.5(5) . 2_666
O5 Nd1 O7 C23 42.0(4) 2_666 2_666
C1 Nd1 O7 C23 -148.5(4) . 2_666
C12 Nd1 O7 C23 64.8(4) 2_666 2_666
Nd1 Nd1 O7 C23 4.8(4) 2_666 2_666
O7 C23 O8 Nd1 9.2(8) 2_666 .
C24 C23 O8 Nd1 -169.2(3) . .
O5 Nd1 O8 C23 32.9(5) . .
O7 Nd1 O8 C23 -14.6(6) . .
O2 Nd1 O8 C23 179.6(5) . .
O4 Nd1 O8 C23 -99.4(5) 2_666 .
O1 Nd1 O8 C23 126.3(5) . .
O1W Nd1 O8 C23 113.2(5) . .
O2W Nd1 O8 C23 -131.2(5) . .
O5 Nd1 O8 C23 -47.6(5) 2_666 .
C1 Nd1 O8 C23 153.1(5) . .
C12 Nd1 O8 C23 -74.9(5) 2_666 .
Nd1 Nd1 O8 C23 -9.1(5) 2_666 .
