#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:49:25 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350470.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_4350470
loop_
_publ_author_name
'Estrader, Marta'
'Ribas, Joan'
'Tangoulis, Vassilis'
'Solans, Xavier'
'Font-Bardía, Merce'
'Maestro, Miguel'
'Diaz, Carmen'
_publ_section_title
;
 Synthesis, crystal structure, and magnetic studies of one-dimensional
 cyano-bridged Ln3+-Cr3+ complexes with bpy as a blocking ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8239
_journal_page_last               8250
_journal_paper_doi               10.1021/ic060942q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C16 H16 Cr Dy N8 O4, 3/2(C10 H8 N2), 7/2(H2 O)'
_chemical_formula_sum            'C31 H35 Cr Dy N11 O7.5'
_chemical_formula_weight         896.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                83.61(2)
_cell_angle_beta                 84.01(2)
_cell_angle_gamma                64.88(2)
_cell_formula_units_Z            2
_cell_length_a                   9.828(4)
_cell_length_b                   10.773(3)
_cell_length_c                   19.806(6)
_cell_measurement_reflns_used    134
_cell_measurement_temperature    293(2)
_cell_volume                     1883.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.693
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13323
_diffrn_reflns_theta_full        29.51
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0200
_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)+(0.0202P)²+2.0283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                7016
_reflns_number_total             7269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060942qsi20060630_104750.cif
_cod_data_source_block           complex_8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350470
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
Dy Dy 0.279892(10) 0.591220(9) 0.246324(4) 0.01734(5) Uani 1 1 d .
Cr Cr 0.72371(4) 0.04386(4) 0.226813(16) 0.01795(8) Uani 1 1 d .
O1 O 0.3154(2) 0.7775(2) 0.18394(10) 0.0319(4) Uani 1 1 d .
O2 O 0.2797(2) 0.5731(2) 0.12716(9) 0.0286(4) Uani 1 1 d .
O3 O 0.1355(2) 0.4664(2) 0.23571(9) 0.0239(3) Uani 1 1 d .
O4 O 0.2563(3) 0.4900(2) 0.35432(9) 0.0363(4) Uani 1 1 d .
N1 N 0.2392(2) 0.7588(2) 0.33561(10) 0.0279(4) Uani 1 1 d .
N2 N 0.5163(2) 0.5913(2) 0.28495(9) 0.0239(4) Uani 1 1 d .
N3 N 0.4653(2) 0.3537(2) 0.23127(10) 0.0262(4) Uani 1 1 d .
N4 N 0.4878(3) -0.0844(2) 0.20934(12) 0.0342(5) Uani 1 1 d .
N5 N 0.7999(3) 0.0805(3) 0.06564(11) 0.0406(5) Uani 1 1 d .
N6 N 0.9633(3) 0.1645(3) 0.24540(15) 0.0484(6) Uani 1 1 d .
N7 N 0.6662(4) 0.0021(3) 0.38887(12) 0.0533(7) Uani 1 1 d .
N8 N 0.0214(2) 0.7585(2) 0.22885(10) 0.0269(4) Uani 1 1 d .
N9 N 0.2390(2) 0.3510(2) 0.08872(10) 0.0291(4) Uani 1 1 d .
N10 N -0.0453(3) 0.5418(3) 0.11918(12) 0.0371(5) Uani 1 1 d .
N11 N 0.3079(3) 0.5405(3) 0.48277(11) 0.0423(6) Uani 1 1 d .
C1 C 0.1017(3) 0.8383(3) 0.36171(12) 0.0352(6) Uani 1 1 d .
H1C H 0.0195 0.8287 0.3476 0.042 Uiso 1 1 calc R
C2 C 0.0748(4) 0.9337(3) 0.40828(14) 0.0433(7) Uani 1 1 d .
H2C H -0.0226 0.9873 0.4248 0.052 Uiso 1 1 calc R
C3 C 0.1968(5) 0.9470(4) 0.42947(16) 0.0540(9) Uani 1 1 d .
H3C H 0.1831 1.0107 0.4605 0.065 Uiso 1 1 calc R
C4 C 0.3382(4) 0.8653(3) 0.40436(16) 0.0472(7) Uani 1 1 d .
H4C H 0.4212 0.8731 0.4187 0.057 Uiso 1 1 calc R
C5 C 0.3589(3) 0.7705(3) 0.35748(11) 0.0283(5) Uani 1 1 d .
C6 C 0.5099(3) 0.6786(3) 0.33044(12) 0.0273(5) Uani 1 1 d .
C7 C 0.6409(4) 0.6805(3) 0.35075(15) 0.0409(7) Uani 1 1 d .
H7 H 0.6346 0.7408 0.3824 0.049 Uiso 1 1 calc R
C8 C 0.7788(3) 0.5934(3) 0.32396(17) 0.0464(7) Uani 1 1 d .
H8 H 0.8663 0.5946 0.3371 0.056 Uiso 1 1 calc R
C9 C 0.7866(3) 0.5040(3) 0.27743(15) 0.0394(6) Uani 1 1 d .
H9 H 0.8789 0.4436 0.2588 0.047 Uiso 1 1 calc R
C10 C 0.6530(3) 0.5071(3) 0.25939(13) 0.0319(5) Uani 1 1 d .
H10 H 0.6580 0.4475 0.2277 0.038 Uiso 1 1 calc R
C11 C 0.5521(3) 0.2419(3) 0.22871(11) 0.0243(5) Uani 1 1 d .
C12 C 0.5738(3) -0.0411(2) 0.21466(11) 0.0246(5) Uani 1 1 d .
C13 C 0.7674(3) 0.0686(3) 0.12232(12) 0.0266(5) Uani 1 1 d .
C16 C 0.9088(3) -0.1449(2) 0.22672(11) 0.0231(5) Uani 1 1 d .
C14 C 0.8748(3) 0.1241(3) 0.23974(13) 0.0278(5) Uani 1 1 d .
C15 C 0.6890(3) 0.0158(3) 0.33150(12) 0.0301(5) Uani 1 1 d .
C17 C 0.3786(3) 0.2537(3) 0.08076(12) 0.0334(5) Uani 1 1 d .
H17 H 0.4584 0.2763 0.0854 0.040 Uiso 1 1 calc R
C18 C 0.4114(3) 0.1210(3) 0.06596(13) 0.0362(6) Uani 1 1 d .
H18 H 0.5105 0.0563 0.0601 0.043 Uiso 1 1 calc R
C19 C 0.2924(4) 0.0879(3) 0.06015(15) 0.0422(7) Uani 1 1 d .
H19 H 0.3101 -0.0006 0.0509 0.051 Uiso 1 1 calc R
C20 C 0.1470(3) 0.1870(3) 0.06809(15) 0.0389(6) Uani 1 1 d .
H20 H 0.0658 0.1659 0.0644 0.047 Uiso 1 1 calc R
C21 C 0.1231(3) 0.3189(3) 0.08170(11) 0.0291(5) Uani 1 1 d .
C22 C -0.0308(3) 0.4313(3) 0.08842(12) 0.0304(5) Uani 1 1 d .
C23 C -0.1540(4) 0.4248(4) 0.06272(16) 0.0468(7) Uani 1 1 d .
H23 H -0.1425 0.3474 0.0420 0.056 Uiso 1 1 calc R
C24 C -0.2929(4) 0.5341(4) 0.06831(17) 0.0502(8) Uani 1 1 d .
H24 H -0.3766 0.5298 0.0526 0.060 Uiso 1 1 calc R
C25 C -0.3074(3) 0.6496(4) 0.09716(14) 0.0451(7) Uani 1 1 d .
H25 H -0.3990 0.7264 0.0997 0.054 Uiso 1 1 calc R
C26 C -0.1805(3) 0.6469(3) 0.12225(15) 0.0446(7) Uani 1 1 d .
H26 H -0.1900 0.7240 0.1428 0.054 Uiso 1 1 calc R
C27 C 0.1683(4) 0.6129(4) 0.50782(16) 0.0515(8) Uani 1 1 d .
H27 H 0.0892 0.6094 0.4874 0.062 Uiso 1 1 calc R
C28 C 0.1337(4) 0.6935(4) 0.56260(16) 0.0534(8) Uani 1 1 d .
H28 H 0.0348 0.7399 0.5796 0.064 Uiso 1 1 calc R
C29 C 0.2511(4) 0.7019(3) 0.59080(15) 0.0513(8) Uani 1 1 d .
H29 H 0.2323 0.7578 0.6263 0.062 Uiso 1 1 calc R
C30 C 0.3958(4) 0.6277(3) 0.56629(14) 0.0440(7) Uani 1 1 d .
H30 H 0.4759 0.6331 0.5850 0.053 Uiso 1 1 calc R
C31 C 0.4225(4) 0.5439(3) 0.51317(12) 0.0370(6) Uani 1 1 d .
O1S O 0.1368(3) 0.8431(2) 0.07078(11) 0.0381(5) Uani 1 1 d .
O2S O 0.2252(3) 0.1886(2) 0.25885(12) 0.0406(5) Uani 1 1 d .
O3X O 0.3140(11) 0.2159(9) 0.3807(5) 0.057(2) Uani 0.50 1 d P
O3Y O 0.2127(7) 0.2691(6) 0.3889(3) 0.0508(12) Uani 0.50 1 d P
O4S O 0.4169(7) 0.1139(6) 0.4841(3) 0.0594(14) Uani 0.50 1 d P
H4Y H 0.394(10) 0.087(10) 0.520(5) 0.071 Uiso 0.50 1 d P
H4X H 0.486(11) 0.066(11) 0.467(5) 0.071 Uiso 0.50 1 d P
O5S O 0.1907(13) 0.2506(12) 0.5196(5) 0.069(3) Uani 0.50 1 d P
H1A H 0.364(4) 0.813(4) 0.1918(18) 0.046(10) Uiso 1 1 d .
H1B H 0.261(4) 0.814(4) 0.1548(19) 0.052(10) Uiso 1 1 d .
H2A H 0.241(4) 0.639(4) 0.1062(16) 0.034(9) Uiso 1 1 d .
H2B H 0.258(4) 0.517(4) 0.1143(17) 0.046(10) Uiso 1 1 d .
H3A H 0.086(4) 0.499(4) 0.2032(19) 0.047(10) Uiso 1 1 d .
H3B H 0.165(4) 0.392(4) 0.2394(18) 0.048(11) Uiso 1 1 d .
H4A H 0.255(4) 0.417(4) 0.3595(18) 0.052(11) Uiso 1 1 d .
H4B H 0.273(4) 0.509(4) 0.387(2) 0.056(11) Uiso 1 1 d .
H1X H 0.050(5) 0.887(5) 0.079(2) 0.070(14) Uiso 1 1 d .
H1Y H 0.155(5) 0.860(4) 0.035(2) 0.060(12) Uiso 1 1 d .
H2X H 0.157(5) 0.181(4) 0.2529(18) 0.046(11) Uiso 1 1 d .
H2Y H 0.290(6) 0.129(5) 0.243(2) 0.080(16) Uiso 1 1 d .
H3X H 0.287(8) 0.194(7) 0.356(3) 0.026(19) Uiso 0.50 1 d P
H3Y H 0.301(10) 0.201(8) 0.401(3) 0.01(2) Uiso 0.50 1 d P
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'
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
O4 Dy O3 73.89(7) . .
O4 Dy O1 145.29(7) . .
O3 Dy O1 135.80(7) . .
O4 Dy O2 144.36(7) . .
O3 Dy O2 73.71(6) . .
O1 Dy O2 70.35(7) . .
O4 Dy N8 102.23(8) . .
O3 Dy N8 72.56(7) . .
O1 Dy N8 77.56(8) . .
O2 Dy N8 81.74(7) . .
O4 Dy N3 80.14(8) . .
O3 Dy N3 74.79(7) . .
O1 Dy N3 120.00(7) . .
O2 Dy N3 77.43(7) . .
N8 Dy N3 145.04(7) . .
O4 Dy N2 85.81(7) . .
O3 Dy N2 147.98(7) . .
O1 Dy N2 73.04(7) . .
O2 Dy N2 115.48(7) . .
N8 Dy N2 137.21(7) . .
N3 Dy N2 77.57(7) . .
O4 Dy N1 70.31(7) . .
O3 Dy N1 127.21(7) . .
O1 Dy N1 75.76(7) . .
O2 Dy N1 143.68(7) . .
N8 Dy N1 78.57(7) . .
N3 Dy N1 132.78(7) . .
N2 Dy N1 64.61(7) . .
C14 Cr C16 85.73(10) . .
C14 Cr C15 90.67(10) . .
C16 Cr C15 90.31(10) . .
C14 Cr C13 87.80(10) . .
C16 Cr C13 87.96(9) . .
C15 Cr C13 177.78(10) . .
C14 Cr C12 178.83(10) . .
C16 Cr C12 93.22(9) . .
C15 Cr C12 88.82(9) . .
C13 Cr C12 92.68(9) . .
C14 Cr C11 88.68(10) . .
C16 Cr C11 174.40(9) . .
C15 Cr C11 89.47(10) . .
C13 Cr C11 92.11(9) . .
C12 Cr C11 92.37(9) . .
Dy O1 H1A 128(3) . .
Dy O1 H1B 115(3) . .
H1A O1 H1B 115(4) . .
Dy O2 H2A 116(2) . .
Dy O2 H2B 120(2) . .
H2A O2 H2B 108(3) . .
Dy O3 H3A 109(2) . .
Dy O3 H3B 124(3) . .
H3A O3 H3B 112(4) . .
Dy O4 H4A 122(3) . .
Dy O4 H4B 125(3) . .
H4A O4 H4B 111(4) . .
C1 N1 C5 118.0(2) . .
C1 N1 Dy 122.23(17) . .
C5 N1 Dy 119.80(16) . .
C10 N2 C6 117.8(2) . .
C10 N2 Dy 121.01(16) . .
C6 N2 Dy 121.17(16) . .
C11 N3 Dy 175.61(19) . .
C16 N8 Dy 165.78(18) 1_465 .
C17 N9 C21 118.4(2) . .
C26 N10 C22 117.7(2) . .
C27 N11 C31 117.9(3) . .
N1 C1 C2 123.9(3) . .
N1 C1 H1C 118.1 . .
C2 C1 H1C 118.1 . .
C3 C2 C1 117.9(3) . .
C3 C2 H2C 121.0 . .
C1 C2 H2C 121.0 . .
C4 C3 C2 119.2(3) . .
C4 C3 H3C 120.4 . .
C2 C3 H3C 120.4 . .
C3 C4 C5 120.5(3) . .
C3 C4 H4C 119.8 . .
C5 C4 H4C 119.8 . .
N1 C5 C4 120.5(3) . .
N1 C5 C6 117.5(2) . .
C4 C5 C6 122.0(2) . .
N2 C6 C7 121.1(3) . .
N2 C6 C5 116.9(2) . .
C7 C6 C5 122.0(2) . .
C8 C7 C6 119.8(3) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C9 119.5(3) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C8 C9 C10 117.9(3) . .
C8 C9 H9 121.1 . .
C10 C9 H9 121.1 . .
N2 C10 C9 123.8(3) . .
N2 C10 H10 118.1 . .
C9 C10 H10 118.1 . .
N3 C11 Cr 175.0(2) . .
N4 C12 Cr 177.6(2) . .
N5 C13 Cr 176.0(2) . .
N8 C16 Cr 171.64(19) 1_645 .
N6 C14 Cr 177.1(2) . .
N7 C15 Cr 178.3(3) . .
N9 C17 C18 123.7(2) . .
N9 C17 H17 118.2 . .
C18 C17 H17 118.2 . .
C19 C18 C17 117.8(3) . .
C19 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
C18 C19 C20 119.6(3) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C19 C20 C21 119.3(3) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
N9 C21 C20 121.3(3) . .
N9 C21 C22 116.9(2) . .
C20 C21 C22 121.8(2) . .
N10 C22 C23 121.3(3) . .
N10 C22 C21 116.8(2) . .
C23 C22 C21 122.0(3) . .
C24 C23 C22 119.4(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 119.7(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 117.2(3) . .
C24 C25 H25 121.4 . .
C26 C25 H25 121.4 . .
N10 C26 C25 124.6(3) . .
N10 C26 H26 117.7 . .
C25 C26 H26 117.7 . .
N11 C27 C28 124.0(3) . .
N11 C27 H27 118.0 . .
C28 C27 H27 118.0 . .
C29 C28 C27 117.5(3) . .
C29 C28 H28 121.3 . .
C27 C28 H28 121.3 . .
C30 C29 C28 119.6(3) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 119.7(3) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
N11 C31 C30 121.1(3) . .
N11 C31 C31 117.0(3) . 2_666
C30 C31 C31 121.9(3) . 2_666
H1X O1S H1Y 109(4) . .
H2X O2S H2Y 106(4) . .
O3Y O3X H3X 81(6) . .
O3Y O3X H3Y 74(10) . .
H3X O3X H3Y 110(10) . .
O3X O3Y H3X 40(4) . .
O3X O3Y H3Y 28(4) . .
H3X O3Y H3Y 56(6) . .
H4Y O4S H4X 116(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy O4 2.3260(19) .
Dy O3 2.3686(18) .
Dy O1 2.3724(19) .
Dy O2 2.3900(18) .
Dy N8 2.445(2) .
Dy N3 2.461(2) .
Dy N2 2.521(2) .
Dy N1 2.549(2) .
Cr C14 2.058(2) .
Cr C16 2.075(3) .
Cr C15 2.075(3) .
Cr C13 2.080(2) .
Cr C12 2.083(2) .
Cr C11 2.085(3) .
O1 H1A 0.76(4) .
O1 H1B 0.78(4) .
O2 H2A 0.75(4) .
O2 H2B 0.79(4) .
O3 H3A 0.80(4) .
O3 H3B 0.73(4) .
O4 H4A 0.79(4) .
O4 H4B 0.75(4) .
N1 C1 1.341(3) .
N1 C5 1.353(3) .
N2 C10 1.345(3) .
N2 C6 1.352(3) .
N3 C11 1.146(3) .
N4 C12 1.142(3) .
N5 C13 1.143(3) .
N6 C14 1.145(3) .
N7 C15 1.141(3) .
N8 C16 1.154(3) 1_465
N9 C17 1.333(4) .
N9 C21 1.346(3) .
N10 C26 1.332(4) .
N10 C22 1.345(3) .
N11 C27 1.331(4) .
N11 C31 1.347(4) .
C1 C2 1.381(4) .
C1 H1C 0.9300 .
C2 C3 1.378(5) .
C2 H2C 0.9300 .
C3 C4 1.366(5) .
C3 H3C 0.9300 .
C4 C5 1.394(3) .
C4 H4C 0.9300 .
C5 C6 1.475(4) .
C6 C7 1.397(4) .
C7 C8 1.371(5) .
C7 H7 0.9300 .
C8 C9 1.379(5) .
C8 H8 0.9300 .
C9 C10 1.383(4) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C16 N8 1.154(3) 1_645
C17 C18 1.384(4) .
C17 H17 0.9300 .
C18 C19 1.378(4) .
C18 H18 0.9300 .
C19 C20 1.379(4) .
C19 H19 0.9300 .
C20 C21 1.392(4) .
C20 H20 0.9300 .
C21 C22 1.487(4) .
C22 C23 1.392(4) .
C23 C24 1.377(5) .
C23 H23 0.9300 .
C24 C25 1.373(5) .
C24 H24 0.9300 .
C25 C26 1.377(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.388(5) .
C27 H27 0.9300 .
C28 C29 1.373(5) .
C28 H28 0.9300 .
C29 C30 1.370(5) .
C29 H29 0.9300 .
C30 C31 1.394(4) .
C30 H30 0.9300 .
C31 C31 1.486(6) 2_666
O1S H1X 0.79(5) .
O1S H1Y 0.74(4) .
O2S H2X 0.73(4) .
O2S H2Y 0.76(5) .
O3X O3Y 0.921(9) .
O3X H3X 0.69(7) .
O3X H3Y 0.44(6) .
O3Y H3X 1.06(7) .
O3Y H3Y 0.90(9) .
O4S H4Y 0.79(9) .
O4S H4X 0.74(10) .
