#------------------------------------------------------------------------------
#$Date: 2019-05-03 22:25:03 +0300 (Fri, 03 May 2019) $
#$Revision: 214914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021541.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2021541
loop_
_publ_author_name
'Bai, Chao'
'Liu, Bin'
'Hu, Huai-Ming'
'Li, Jin-Dian'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Structural investigation of one- and three-dimensional lanthanide(III)
 coordination polymers based on functionalized terpyridine carboxylate and
 aromatic dicarboxylate ligands
;
_journal_coeditor_code           QP3023
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              422
_journal_page_last               432
_journal_paper_doi               10.1107/S2053229619003437
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ho (C8 H4 O4) (C22 H14 N3 O2)], H2 O'
_chemical_formula_moiety         'C30 H18 Ho N3 O6, H2 O'
_chemical_formula_sum            'C30 H20 Ho N3 O7'
_chemical_formula_weight         697.40
_chemical_name_systematic
'catena-poly[[holmium(III)-μ₂-(benzene-1,2-dicarboxylato)-μ₂-[2-(2,2':6',2''-terpyridin-4'-yl)benzoato]] monohydrate]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                102.970(2)
_cell_angle_beta                 110.498(2)
_cell_angle_gamma                106.944(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7235(12)
_cell_length_b                   11.6222(13)
_cell_length_c                   12.515(2)
_cell_measurement_reflns_used    4128
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.22
_cell_volume                     1301.5(3)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6488
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0252
_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)+(0.0318P)²+0.4777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                4211
_reflns_number_total             4528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qp3023sup1.cif
_cod_data_source_block           nw2202
_cod_depositor_comments
'Adding full bibliography for 2021540--2021549.cif.'
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               2021541
_cod_database_fobs_code          2021541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ho Ho1 0.783852(17) 0.300687(15) 0.490961(15) 0.02233(7) Uani d . 1 1
N N1 0.5410(3) 0.3214(3) 0.4525(3) 0.0278(7) Uani d . 1 1
N N2 0.6525(3) 0.2063(3) 0.6048(3) 0.0256(7) Uani d . 1 1
N N3 0.8905(4) 0.1737(3) 0.6046(3) 0.0293(7) Uani d . 1 1
O O1 0.1828(3) -0.1638(3) 0.6657(3) 0.0384(7) Uani d . 1 1
O O2 0.3972(3) -0.1050(3) 0.6674(3) 0.0403(7) Uani d . 1 1
O O3 0.7703(3) 0.4213(3) 0.3691(2) 0.0315(6) Uani d . 1 1
O O4 0.9709(3) 0.6021(2) 0.4606(2) 0.0285(6) Uani d . 1 1
O O5 1.1289(3) 0.5365(3) 0.3327(2) 0.0335(7) Uani d . 1 1
O O6 1.0359(4) 0.3963(4) 0.1439(3) 0.0593(10) Uani d . 1 1
O O7 0.9870(6) 0.1352(5) 0.0483(5) 0.1094(18) Uani d . 1 1
C C1 0.4779(5) 0.3658(4) 0.3674(4) 0.0349(10) Uani d . 1 1
H H1 0.5286 0.3962 0.3256 0.042 Uiso calc R 1 1
C C2 0.3425(5) 0.3695(4) 0.3379(4) 0.0386(10) Uani d . 1 1
H H2 0.3048 0.4024 0.2788 0.046 Uiso calc R 1 1
C C3 0.2648(5) 0.3235(5) 0.3974(4) 0.0420(11) Uani d . 1 1
H H3 0.1731 0.3238 0.3796 0.050 Uiso calc R 1 1
C C4 0.3277(5) 0.2767(5) 0.4849(4) 0.0398(10) Uani d . 1 1
H H4 0.2779 0.2452 0.5268 0.048 Uiso calc R 1 1
C C5 0.4651(4) 0.2763(4) 0.5109(3) 0.0265(8) Uani d . 1 1
C C6 0.5361(4) 0.2280(4) 0.6055(3) 0.0252(8) Uani d . 1 1
C C7 0.4836(4) 0.2051(4) 0.6893(4) 0.0294(9) Uani d . 1 1
H H7 0.4017 0.2191 0.6867 0.035 Uiso calc R 1 1
C C8 0.5541(4) 0.1611(3) 0.7769(3) 0.0265(8) Uani d . 1 1
C C9 0.6756(4) 0.1415(4) 0.7774(4) 0.0291(9) Uani d . 1 1
H H9 0.7278 0.1159 0.8372 0.035 Uiso calc R 1 1
C C10 0.7192(4) 0.1603(4) 0.6881(4) 0.0274(8) Uani d . 1 1
C C11 0.8389(4) 0.1287(4) 0.6777(4) 0.0289(9) Uani d . 1 1
C C12 0.8940(5) 0.0552(5) 0.7375(5) 0.0472(12) Uani d . 1 1
H H11 0.8555 0.0236 0.7862 0.057 Uiso calc R 1 1
C C13 1.0061(5) 0.0289(5) 0.7243(5) 0.0492(12) Uani d . 1 1
H H12 1.0437 -0.0211 0.7635 0.059 Uiso calc R 1 1
C C14 1.0614(5) 0.0772(4) 0.6530(4) 0.0437(11) Uani d . 1 1
H H13 1.1386 0.0626 0.6442 0.052 Uiso calc R 1 1
C C15 1.0004(5) 0.1475(4) 0.5948(4) 0.0364(10) Uani d . 1 1
H H14 1.0376 0.1790 0.5454 0.044 Uiso calc R 1 1
C C16 0.4980(4) 0.1362(4) 0.8669(3) 0.0266(8) Uani d . 1 1
C C17 0.5628(5) 0.2293(4) 0.9833(4) 0.0330(9) Uani d . 1 1
H H16 0.6434 0.3040 1.0055 0.040 Uiso calc R 1 1
C C18 0.5088(5) 0.2123(4) 1.0668(4) 0.0382(10) Uani d . 1 1
H H17 0.5538 0.2746 1.1451 0.046 Uiso calc R 1 1
C C19 0.3871(5) 0.1018(4) 1.0328(4) 0.0351(10) Uani d . 1 1
H H18 0.3489 0.0912 1.0879 0.042 Uiso calc R 1 1
C C20 0.3221(4) 0.0074(4) 0.9178(4) 0.0308(9) Uani d . 1 1
H H19 0.2407 -0.0665 0.8960 0.037 Uiso calc R 1 1
C C21 0.3782(4) 0.0224(4) 0.8343(3) 0.0263(8) Uani d . 1 1
C C22 0.3147(4) -0.0873(4) 0.7154(4) 0.0271(8) Uani d . 1 1
C C23 0.8620(4) 0.5177(4) 0.3680(3) 0.0247(8) Uani d . 1 1
C C24 0.8281(4) 0.5347(3) 0.2466(3) 0.0247(8) Uani d . 1 1
C C25 0.7117(4) 0.5696(4) 0.2014(4) 0.0344(9) Uani d . 1 1
H H24 0.6542 0.5728 0.2420 0.041 Uiso calc R 1 1
C C26 0.6809(5) 0.5996(5) 0.0966(4) 0.0452(12) Uani d . 1 1
H H25 0.6043 0.6244 0.0679 0.054 Uiso calc R 1 1
C C27 0.7644(6) 0.5926(5) 0.0352(4) 0.0516(13) Uani d . 1 1
H H26 0.7465 0.6156 -0.0334 0.062 Uiso calc R 1 1
C C28 0.8737(5) 0.5516(5) 0.0753(4) 0.0446(12) Uani d . 1 1
H H27 0.9251 0.5419 0.0301 0.053 Uiso calc R 1 1
C C29 0.9099(4) 0.5242(4) 0.1821(3) 0.0291(9) Uani d . 1 1
C C30 1.0327(5) 0.4808(4) 0.2211(4) 0.0326(9) Uani d . 1 1
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'
Ho Ho -0.2175 4.6783 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Ho1 O3 2_766 . 96.59(10)
O5 Ho1 O4 2_766 2_766 77.41(10)
O3 Ho1 O4 . 2_766 80.45(9)
O5 Ho1 O2 2_766 2_656 152.80(10)
O3 Ho1 O2 . 2_656 95.09(10)
O4 Ho1 O2 2_766 2_656 128.87(9)
O5 Ho1 O1 2_766 2_656 151.67(10)
O3 Ho1 O1 . 2_656 83.21(10)
O4 Ho1 O1 2_766 2_656 74.62(9)
O2 Ho1 O1 2_656 2_656 54.34(9)
O5 Ho1 N3 2_766 . 90.36(10)
O3 Ho1 N3 . . 155.01(11)
O4 Ho1 N3 2_766 . 77.69(10)
O2 Ho1 N3 2_656 . 89.32(11)
O1 Ho1 N3 2_656 . 79.46(11)
O5 Ho1 N2 2_766 . 75.80(10)
O3 Ho1 N2 . . 140.58(10)
O4 Ho1 N2 2_766 . 132.78(9)
O2 Ho1 N2 2_656 . 79.58(10)
O1 Ho1 N2 2_656 . 121.37(10)
N3 Ho1 N2 . . 64.41(10)
O5 Ho1 N1 2_766 . 84.18(10)
O3 Ho1 N1 . . 76.82(10)
O4 Ho1 N1 2_766 . 148.77(10)
O2 Ho1 N1 2_656 . 74.71(10)
O1 Ho1 N1 2_656 . 122.87(10)
N3 Ho1 N1 . . 127.90(10)
N2 Ho1 N1 . . 64.04(10)
O5 Ho1 C22 2_766 2_656 174.99(10)
O3 Ho1 C22 . 2_656 88.09(11)
O4 Ho1 C22 2_766 2_656 101.70(10)
O2 Ho1 C22 2_656 2_656 27.29(11)
O1 Ho1 C22 2_656 2_656 27.08(10)
N3 Ho1 C22 . 2_656 84.64(11)
N2 Ho1 C22 . 2_656 101.68(11)
N1 Ho1 C22 . 2_656 98.68(11)
C1 N1 C5 . . 116.9(3)
C1 N1 Ho1 . . 122.7(3)
C5 N1 Ho1 . . 120.1(2)
C6 N2 C10 . . 118.5(3)
C6 N2 Ho1 . . 120.9(2)
C10 N2 Ho1 . . 118.9(2)
C15 N3 C11 . . 117.3(4)
C15 N3 Ho1 . . 121.4(3)
C11 N3 Ho1 . . 121.3(3)
C22 O1 Ho1 . 2_656 91.1(2)
C22 O2 Ho1 . 2_656 94.2(2)
C23 O3 Ho1 . . 134.0(2)
C23 O4 Ho1 . 2_766 133.9(2)
C30 O5 Ho1 . 2_766 145.9(3)
N1 C1 C2 . . 124.4(4)
N1 C1 H1 . . 117.8
C2 C1 H1 . . 117.8
C3 C2 C1 . . 118.8(4)
C3 C2 H2 . . 120.6
C1 C2 H2 . . 120.6
C2 C3 C4 . . 117.6(4)
C2 C3 H3 . . 121.2
C4 C3 H3 . . 121.2
C3 C4 C5 . . 120.8(4)
C3 C4 H4 . . 119.6
C5 C4 H4 . . 119.6
N1 C5 C4 . . 121.5(4)
N1 C5 C6 . . 116.6(3)
C4 C5 C6 . . 121.9(3)
N2 C6 C7 . . 121.9(3)
N2 C6 C5 . . 116.4(3)
C7 C6 C5 . . 121.6(3)
C8 C7 C6 . . 119.7(4)
C8 C7 H7 . . 120.1
C6 C7 H7 . . 120.1
C9 C8 C7 . . 118.1(4)
C9 C8 C16 . . 122.0(3)
C7 C8 C16 . . 119.9(4)
C8 C9 C10 . . 119.7(4)
C8 C9 H9 . . 120.2
C10 C9 H9 . . 120.2
N2 C10 C9 . . 122.0(4)
N2 C10 C11 . . 116.5(3)
C9 C10 C11 . . 121.6(3)
N3 C11 C12 . . 121.6(4)
N3 C11 C10 . . 116.2(3)
C12 C11 C10 . . 122.2(4)
C13 C12 C11 . . 119.5(4)
C13 C12 H11 . . 120.2
C11 C12 H11 . . 120.2
C14 C13 C12 . . 119.1(4)
C14 C13 H12 . . 120.5
C12 C13 H12 . . 120.5
C15 C14 C13 . . 118.4(4)
C15 C14 H13 . . 120.8
C13 C14 H13 . . 120.8
N3 C15 C14 . . 124.0(4)
N3 C15 H14 . . 118.0
C14 C15 H14 . . 118.0
C17 C16 C21 . . 119.5(3)
C17 C16 C8 . . 119.3(3)
C21 C16 C8 . . 121.2(3)
C18 C17 C16 . . 120.8(4)
C18 C17 H16 . . 119.6
C16 C17 H16 . . 119.6
C17 C18 C19 . . 119.5(4)
C17 C18 H17 . . 120.2
C19 C18 H17 . . 120.2
C20 C19 C18 . . 120.5(4)
C20 C19 H18 . . 119.7
C18 C19 H18 . . 119.7
C19 C20 C21 . . 120.2(4)
C19 C20 H19 . . 119.9
C21 C20 H19 . . 119.9
C20 C21 C16 . . 119.3(3)
C20 C21 C22 . . 118.8(3)
C16 C21 C22 . . 121.7(3)
O1 C22 O2 . . 120.2(4)
O1 C22 C21 . . 120.8(3)
O2 C22 C21 . . 119.0(3)
O1 C22 Ho1 . 2_656 61.8(2)
O2 C22 Ho1 . 2_656 58.5(2)
C21 C22 Ho1 . 2_656 174.0(3)
O4 C23 O3 . . 124.4(3)
O4 C23 C24 . . 118.8(3)
O3 C23 C24 . . 116.6(3)
C25 C24 C29 . . 119.4(4)
C25 C24 C23 . . 116.4(3)
C29 C24 C23 . . 124.1(4)
C26 C25 C24 . . 120.7(4)
C26 C25 H24 . . 119.7
C24 C25 H24 . . 119.7
C27 C26 C25 . . 119.6(4)
C27 C26 H25 . . 120.2
C25 C26 H25 . . 120.2
C28 C27 C26 . . 119.9(4)
C28 C27 H26 . . 120.0
C26 C27 H26 . . 120.0
C27 C28 C29 . . 121.8(4)
C27 C28 H27 . . 119.1
C29 C28 H27 . . 119.1
C28 C29 C24 . . 118.4(4)
C28 C29 C30 . . 118.7(4)
C24 C29 C30 . . 122.9(3)
O6 C30 O5 . . 124.1(4)
O6 C30 C29 . . 118.6(4)
O5 C30 C29 . . 117.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ho1 O5 2_766 2.230(3)
Ho1 O3 . 2.288(3)
Ho1 O4 2_766 2.325(3)
Ho1 O2 2_656 2.362(3)
Ho1 O1 2_656 2.434(3)
Ho1 N3 . 2.510(3)
Ho1 N2 . 2.534(3)
Ho1 N1 . 2.571(3)
Ho1 C22 2_656 2.762(4)
N1 C1 . 1.343(5)
N1 C5 . 1.347(5)
N2 C6 . 1.346(5)
N2 C10 . 1.356(5)
N3 C15 . 1.338(5)
N3 C11 . 1.347(5)
O1 C22 . 1.258(5)
O1 Ho1 2_656 2.434(3)
O2 C22 . 1.270(5)
O2 Ho1 2_656 2.362(3)
O3 C23 . 1.263(4)
O4 C23 . 1.242(4)
O4 Ho1 2_766 2.325(3)
O5 C30 . 1.277(5)
O5 Ho1 2_766 2.230(3)
O6 C30 . 1.231(5)
C1 C2 . 1.383(6)
C1 H1 . 0.9300
C2 C3 . 1.375(6)
C2 H2 . 0.9300
C3 C4 . 1.383(6)
C3 H3 . 0.9300
C4 C5 . 1.394(6)
C4 H4 . 0.9300
C5 C6 . 1.487(5)
C6 C7 . 1.393(5)
C7 C8 . 1.390(5)
C7 H7 . 0.9300
C8 C9 . 1.385(6)
C8 C16 . 1.494(5)
C9 C10 . 1.389(5)
C9 H9 . 0.9300
C10 C11 . 1.473(6)
C11 C12 . 1.382(6)
C12 C13 . 1.377(7)
C12 H11 . 0.9300
C13 C14 . 1.366(7)
C13 H12 . 0.9300
C14 C15 . 1.368(6)
C14 H13 . 0.9300
C15 H14 . 0.9300
C16 C17 . 1.386(5)
C16 C21 . 1.403(5)
C17 C18 . 1.384(6)
C17 H16 . 0.9300
C18 C19 . 1.387(6)
C18 H17 . 0.9300
C19 C20 . 1.379(6)
C19 H18 . 0.9300
C20 C21 . 1.395(5)
C20 H19 . 0.9300
C21 C22 . 1.495(5)
C22 Ho1 2_656 2.762(4)
C23 C24 . 1.507(5)
C24 C25 . 1.396(6)
C24 C29 . 1.396(6)
C25 C26 . 1.385(6)
C25 H24 . 0.9300
C26 C27 . 1.376(7)
C26 H25 . 0.9300
C27 C28 . 1.368(7)
C27 H26 . 0.9300
C28 C29 . 1.392(6)
C28 H27 . 0.9300
C29 C30 . 1.508(6)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O5 Ho1 N1 C1 2_766 . 110.3(3)
O3 Ho1 N1 C1 . . 12.1(3)
O4 Ho1 N1 C1 2_766 . 56.5(4)
O2 Ho1 N1 C1 2_656 . -87.0(3)
O1 Ho1 N1 C1 2_656 . -60.7(3)
N3 Ho1 N1 C1 . . -163.8(3)
N2 Ho1 N1 C1 . . -172.7(3)
C22 Ho1 N1 C1 2_656 . -73.9(3)
O5 Ho1 N1 C5 2_766 . -75.7(3)
O3 Ho1 N1 C5 . . -173.9(3)
O4 Ho1 N1 C5 2_766 . -129.5(3)
O2 Ho1 N1 C5 2_656 . 87.0(3)
O1 Ho1 N1 C5 2_656 . 113.3(3)
N3 Ho1 N1 C5 . . 10.2(3)
N2 Ho1 N1 C5 . . 1.3(3)
C22 Ho1 N1 C5 2_656 . 100.2(3)
O5 Ho1 N2 C6 2_766 . 80.7(3)
O3 Ho1 N2 C6 . . -2.3(4)
O4 Ho1 N2 C6 2_766 . 138.0(3)
O2 Ho1 N2 C6 2_656 . -87.7(3)
O1 Ho1 N2 C6 2_656 . -123.9(3)
N3 Ho1 N2 C6 . . 178.1(3)
N1 Ho1 N2 C6 . . -9.7(3)
C22 Ho1 N2 C6 2_656 . -103.8(3)
O5 Ho1 N2 C10 2_766 . -83.7(3)
O3 Ho1 N2 C10 . . -166.8(2)
O4 Ho1 N2 C10 2_766 . -26.5(3)
O2 Ho1 N2 C10 2_656 . 107.9(3)
O1 Ho1 N2 C10 2_656 . 71.6(3)
N3 Ho1 N2 C10 . . 13.6(3)
N1 Ho1 N2 C10 . . -174.1(3)
C22 Ho1 N2 C10 2_656 . 91.8(3)
O5 Ho1 N3 C15 2_766 . -112.4(3)
O3 Ho1 N3 C15 . . -5.8(5)
O4 Ho1 N3 C15 2_766 . -35.3(3)
O2 Ho1 N3 C15 2_656 . 94.8(3)
O1 Ho1 N3 C15 2_656 . 41.0(3)
N2 Ho1 N3 C15 . . 173.6(3)
N1 Ho1 N3 C15 . . 164.7(3)
C22 Ho1 N3 C15 2_656 . 67.9(3)
O5 Ho1 N3 C11 2_766 . 67.9(3)
O3 Ho1 N3 C11 . . 174.4(3)
O4 Ho1 N3 C11 2_766 . 144.9(3)
O2 Ho1 N3 C11 2_656 . -84.9(3)
O1 Ho1 N3 C11 2_656 . -138.7(3)
N2 Ho1 N3 C11 . . -6.2(3)
N1 Ho1 N3 C11 . . -15.0(3)
C22 Ho1 N3 C11 2_656 . -111.9(3)
O5 Ho1 O3 C23 2_766 . 57.5(4)
O4 Ho1 O3 C23 2_766 . -18.5(3)
O2 Ho1 O3 C23 2_656 . -147.1(3)
O1 Ho1 O3 C23 2_656 . -94.0(3)
N3 Ho1 O3 C23 . . -47.8(5)
N2 Ho1 O3 C23 . . 133.1(3)
N1 Ho1 O3 C23 . . 139.9(4)
C22 Ho1 O3 C23 2_656 . -120.7(4)
C5 N1 C1 C2 . . 0.8(6)
Ho1 N1 C1 C2 . . 175.0(3)
N1 C1 C2 C3 . . -0.8(7)
C1 C2 C3 C4 . . 0.5(7)
C2 C3 C4 C5 . . -0.1(7)
C1 N1 C5 C4 . . -0.4(6)
Ho1 N1 C5 C4 . . -174.8(3)
C1 N1 C5 C6 . . -179.6(3)
Ho1 N1 C5 C6 . . 6.0(4)
C3 C4 C5 N1 . . 0.1(7)
C3 C4 C5 C6 . . 179.3(4)
C10 N2 C6 C7 . . 0.3(5)
Ho1 N2 C6 C7 . . -164.2(3)
C10 N2 C6 C5 . . -179.0(3)
Ho1 N2 C6 C5 . . 16.5(4)
N1 C5 C6 N2 . . -14.6(5)
C4 C5 C6 N2 . . 166.2(4)
N1 C5 C6 C7 . . 166.1(4)
C4 C5 C6 C7 . . -13.1(6)
N2 C6 C7 C8 . . 1.4(6)
C5 C6 C7 C8 . . -179.4(3)
C6 C7 C8 C9 . . 0.0(6)
C6 C7 C8 C16 . . -179.9(3)
C7 C8 C9 C10 . . -2.9(6)
C16 C8 C9 C10 . . 177.0(3)
C6 N2 C10 C9 . . -3.4(5)
Ho1 N2 C10 C9 . . 161.4(3)
C6 N2 C10 C11 . . 175.5(3)
Ho1 N2 C10 C11 . . -19.7(4)
C8 C9 C10 N2 . . 4.8(6)
C8 C9 C10 C11 . . -174.0(4)
C15 N3 C11 C12 . . -1.9(6)
Ho1 N3 C11 C12 . . 177.9(3)
C15 N3 C11 C10 . . 179.2(4)
Ho1 N3 C11 C10 . . -1.0(5)
N2 C10 C11 N3 . . 13.6(5)
C9 C10 C11 N3 . . -167.5(4)
N2 C10 C11 C12 . . -165.2(4)
C9 C10 C11 C12 . . 13.6(6)
N3 C11 C12 C13 . . 1.3(7)
C10 C11 C12 C13 . . -179.9(4)
C11 C12 C13 C14 . . 0.5(8)
C12 C13 C14 C15 . . -1.6(8)
C11 N3 C15 C14 . . 0.8(6)
Ho1 N3 C15 C14 . . -179.0(3)
C13 C14 C15 N3 . . 0.9(7)
C9 C8 C16 C17 . . 81.7(5)
C7 C8 C16 C17 . . -98.4(5)
C9 C8 C16 C21 . . -100.5(5)
C7 C8 C16 C21 . . 79.4(5)
C21 C16 C17 C18 . . -1.3(6)
C8 C16 C17 C18 . . 176.6(4)
C16 C17 C18 C19 . . -1.0(6)
C17 C18 C19 C20 . . 1.8(7)
C18 C19 C20 C21 . . -0.1(6)
C19 C20 C21 C16 . . -2.2(6)
C19 C20 C21 C22 . . 173.9(4)
C17 C16 C21 C20 . . 2.8(6)
C8 C16 C21 C20 . . -175.0(4)
C17 C16 C21 C22 . . -173.1(4)
C8 C16 C21 C22 . . 9.1(6)
Ho1 O1 C22 O2 2_656 . 3.7(4)
Ho1 O1 C22 C21 2_656 . -173.7(3)
Ho1 O2 C22 O1 2_656 . -3.8(4)
Ho1 O2 C22 C21 2_656 . 173.6(3)
C20 C21 C22 O1 . . 31.2(6)
C16 C21 C22 O1 . . -152.9(4)
C20 C21 C22 O2 . . -146.3(4)
C16 C21 C22 O2 . . 29.7(6)
C20 C21 C22 Ho1 . 2_656 -82(3)
C16 C21 C22 Ho1 . 2_656 94(3)
Ho1 O4 C23 O3 2_766 . 131.8(3)
Ho1 O4 C23 C24 2_766 . -53.3(5)
Ho1 O3 C23 O4 . . -30.2(6)
Ho1 O3 C23 C24 . . 154.8(3)
O4 C23 C24 C25 . . -105.7(4)
O3 C23 C24 C25 . . 69.6(5)
O4 C23 C24 C29 . . 70.9(5)
O3 C23 C24 C29 . . -113.7(4)
C29 C24 C25 C26 . . -3.0(6)
C23 C24 C25 C26 . . 173.7(4)
C24 C25 C26 C27 . . 1.2(7)
C25 C26 C27 C28 . . 2.3(7)
C26 C27 C28 C29 . . -4.2(8)
C27 C28 C29 C24 . . 2.3(7)
C27 C28 C29 C30 . . -179.4(4)
C25 C24 C29 C28 . . 1.3(6)
C23 C24 C29 C28 . . -175.2(4)
C25 C24 C29 C30 . . -177.0(4)
C23 C24 C29 C30 . . 6.5(6)
Ho1 O5 C30 O6 2_766 . 168.5(3)
Ho1 O5 C30 C29 2_766 . -10.2(7)
C28 C29 C30 O6 . . -46.9(6)
C24 C29 C30 O6 . . 131.4(4)
C28 C29 C30 O5 . . 131.9(4)
C24 C29 C30 O5 . . -49.9(5)
