#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222323.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_7222323
loop_
_publ_author_name
'An, Ran'
'Wang, Xiaofang'
'Hu, Huai-Ming'
'Zhao, Zhui'
'Bai, Chao'
'Xue, Ganglin'
_publ_section_title
;
 Controllable synthesis of four series of lanthanide coordination
 polymers: synthesis, structures, luminescent and magnetic properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8289
_journal_paper_doi               10.1039/C5CE01675D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C24 H19 Ho N4 O8 S'
_chemical_formula_sum            'C24 H19 Ho N4 O8 S'
_chemical_formula_weight         688.42
_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
_audit_update_record
;
2015-09-22 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.250(2)
_cell_angle_beta                 91.157(3)
_cell_angle_gamma                97.971(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8950(14)
_cell_length_b                   9.0742(14)
_cell_length_c                   14.465(2)
_cell_measurement_reflns_used    1796
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.27
_cell_volume                     1152.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5690
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.585
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0361
_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)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3450
_reflns_number_total             3982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01675d2.cif
_cod_data_source_block           nw1801_0m
_cod_depositor_comments
'Adding full bibliography for 7222315--7222326.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7222323
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
Ho1 Ho -0.05478(3) 0.43744(3) 0.846278(18) 0.02120(10) Uani 1 1 d .
S1 S 0.46083(16) 0.58061(17) 0.23585(10) 0.0276(4) Uani 1 1 d .
N1 N -0.0467(5) 0.6375(5) 0.7320(3) 0.0255(11) Uani 1 1 d .
N2 N 0.0693(5) 0.3822(5) 0.6948(3) 0.0218(11) Uani 1 1 d .
N3 N 0.2246(5) 0.8375(5) 0.4643(3) 0.0261(11) Uani 1 1 d .
N4 N 0.3228(5) 0.6250(5) 0.4346(3) 0.0266(11) Uani 1 1 d .
H4 H 0.3755 0.5622 0.4081 0.032 Uiso 1 1 calc R
O1 O 0.2981(4) 0.5510(4) 0.2147(3) 0.0316(10) Uani 1 1 d .
O2 O 0.5010(4) 0.4981(5) 0.3128(3) 0.0356(10) Uani 1 1 d .
O3 O 0.5516(5) 0.5581(5) 0.1560(3) 0.0419(11) Uani 1 1 d .
O4 O -0.2083(4) 0.2892(5) 0.9479(3) 0.0338(10) Uani 1 1 d .
O5 O -0.1613(4) 0.1828(4) 0.8134(3) 0.0296(10) Uani 1 1 d .
O6 O -0.1010(4) -0.3894(4) 0.9541(3) 0.0334(10) Uani 1 1 d .
O7 O -0.1217(4) -0.2931(4) 1.0968(3) 0.0307(10) Uani 1 1 d .
C1 C -0.1151(7) 0.7582(7) 0.7474(4) 0.0347(15) Uani 1 1 d .
H1 H -0.1774 0.7626 0.7981 0.042 Uiso 1 1 calc R
C2 C -0.0987(6) 0.8777(7) 0.6923(4) 0.0324(15) Uani 1 1 d .
H2 H -0.1488 0.9597 0.7060 0.039 Uiso 1 1 calc R
C3 C -0.0081(6) 0.8730(6) 0.6179(4) 0.0259(13) Uani 1 1 d .
H3 H 0.0038 0.9516 0.5797 0.031 Uiso 1 1 calc R
C4 C 0.0669(6) 0.7494(6) 0.5990(4) 0.0233(13) Uani 1 1 d .
C5 C 0.1674(6) 0.7325(6) 0.5238(4) 0.0257(13) Uani 1 1 d .
C6 C 0.2273(6) 0.6005(6) 0.5069(4) 0.0226(13) Uani 1 1 d .
C7 C 0.1943(6) 0.4734(6) 0.5595(4) 0.0207(12) Uani 1 1 d .
C8 C 0.2440(6) 0.3362(6) 0.5407(4) 0.0263(14) Uani 1 1 d .
H8 H 0.3032 0.3204 0.4896 0.032 Uiso 1 1 calc R
C9 C 0.2053(6) 0.2254(7) 0.5974(4) 0.0268(14) Uani 1 1 d .
H9 H 0.2362 0.1323 0.5851 0.032 Uiso 1 1 calc R
C10 C 0.1177(6) 0.2534(7) 0.6752(4) 0.0294(14) Uani 1 1 d .
H10 H 0.0930 0.1774 0.7143 0.035 Uiso 1 1 calc R
C11 C 0.1042(6) 0.4924(6) 0.6366(4) 0.0214(13) Uani 1 1 d .
C12 C 0.0414(6) 0.6308(6) 0.6574(4) 0.0207(12) Uani 1 1 d .
C13 C 0.3183(6) 0.7685(6) 0.4126(4) 0.0252(13) Uani 1 1 d .
C14 C 0.4218(6) 0.8446(6) 0.3470(4) 0.0247(13) Uani 1 1 d .
C15 C 0.4551(7) 0.9984(7) 0.3636(4) 0.0353(15) Uani 1 1 d .
H15 H 0.4076 1.0452 0.4119 0.042 Uiso 1 1 calc R
C16 C 0.5557(7) 1.0849(7) 0.3115(4) 0.0370(16) Uani 1 1 d .
H16 H 0.5729 1.1880 0.3234 0.044 Uiso 1 1 calc R
C17 C 0.6305(7) 1.0162(7) 0.2414(4) 0.0390(17) Uani 1 1 d .
H17 H 0.7016 1.0728 0.2074 0.047 Uiso 1 1 calc R
C18 C 0.5996(6) 0.8627(7) 0.2216(4) 0.0336(15) Uani 1 1 d .
H18 H 0.6494 0.8176 0.1736 0.040 Uiso 1 1 calc R
C19 C 0.4955(6) 0.7756(6) 0.2723(4) 0.0252(13) Uani 1 1 d .
C20 C -0.2222(6) 0.1748(7) 0.8911(4) 0.0285(14) Uani 1 1 d .
C21 C -0.3075(7) 0.0298(7) 0.9162(5) 0.0383(16) Uani 1 1 d .
H21A H -0.3502 -0.0275 0.8602 0.046 Uiso 1 1 calc R
H21B H -0.3909 0.0496 0.9553 0.046 Uiso 1 1 calc R
C22 C -0.2066(7) -0.0605(7) 0.9665(5) 0.0377(16) Uani 1 1 d .
H22A H -0.1781 -0.0100 1.0270 0.045 Uiso 1 1 calc R
H22B H -0.1143 -0.0640 0.9322 0.045 Uiso 1 1 calc R
C23 C -0.2801(7) -0.2218(7) 0.9793(4) 0.0345(15) Uani 1 1 d .
H23A H -0.3601 -0.2205 1.0238 0.041 Uiso 1 1 calc R
H23B H -0.3250 -0.2681 0.9207 0.041 Uiso 1 1 calc R
C24 C -0.1637(6) -0.3091(6) 1.0126(4) 0.0273(14) Uani 1 1 d .
O8 O 0.1878(5) 0.5972(5) 0.8670(3) 0.0328(10) Uani 1 1 d D
H8A H 0.274(4) 0.570(7) 0.861(4) 0.039 Uiso 1 1 d D
H8B H 0.217(6) 0.637(6) 0.920(2) 0.039 Uiso 1 1 d 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'
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'
S S 0.1246 0.1234 '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
O6 Ho1 O1 86.59(14) 1_565 2_566
O6 Ho1 O7 110.48(15) 1_565 2_557
O1 Ho1 O7 148.73(14) 2_566 2_557
O6 Ho1 O5 132.38(14) 1_565 .
O1 Ho1 O5 75.84(14) 2_566 .
O7 Ho1 O5 73.36(14) 2_557 .
O6 Ho1 O4 79.10(14) 1_565 .
O1 Ho1 O4 78.91(14) 2_566 .
O7 Ho1 O4 78.97(14) 2_557 .
O5 Ho1 O4 54.42(13) . .
O6 Ho1 O8 77.08(14) 1_565 .
O1 Ho1 O8 138.25(15) 2_566 .
O7 Ho1 O8 72.61(14) 2_557 .
O5 Ho1 O8 141.53(14) . .
O4 Ho1 O8 133.15(15) . .
O6 Ho1 N2 146.64(15) 1_565 .
O1 Ho1 N2 97.48(14) 2_566 .
O7 Ho1 N2 82.59(14) 2_557 .
O5 Ho1 N2 80.25(13) . .
O4 Ho1 N2 134.23(14) . .
O8 Ho1 N2 78.10(14) . .
O6 Ho1 N1 86.95(15) 1_565 .
O1 Ho1 N1 69.33(14) 2_566 .
O7 Ho1 N1 135.06(14) 2_557 .
O5 Ho1 N1 124.97(14) . .
O4 Ho1 N1 145.96(14) . .
O8 Ho1 N1 71.63(15) . .
N2 Ho1 N1 64.16(14) . .
O3 S1 O2 112.7(3) . .
O3 S1 O1 113.2(3) . .
O2 S1 O1 110.9(2) . .
O3 S1 C19 106.9(3) . .
O2 S1 C19 108.2(3) . .
O1 S1 C19 104.4(2) . .
C1 N1 C12 117.8(5) . .
C1 N1 Ho1 122.2(4) . .
C12 N1 Ho1 119.7(4) . .
C10 N2 C11 118.3(5) . .
C10 N2 Ho1 121.2(4) . .
C11 N2 Ho1 120.0(3) . .
C13 N3 C5 103.9(5) . .
C13 N4 C6 106.9(4) . .
C13 N4 H4 126.6 . .
C6 N4 H4 126.6 . .
S1 O1 Ho1 163.1(3) . 2_566
C20 O4 Ho1 92.9(3) . .
C20 O5 Ho1 93.2(3) . .
C24 O6 Ho1 164.4(4) . 1_545
C24 O7 Ho1 120.4(4) . 2_557
N1 C1 C2 123.8(5) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 118.8(5) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.6(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C12 118.0(5) . .
C3 C4 C5 124.8(5) . .
C12 C4 C5 117.2(5) . .
N3 C5 C6 111.2(5) . .
N3 C5 C4 128.4(5) . .
C6 C5 C4 120.2(5) . .
N4 C6 C5 105.0(5) . .
N4 C6 C7 130.7(5) . .
C5 C6 C7 124.3(5) . .
C8 C7 C11 118.6(5) . .
C8 C7 C6 125.7(5) . .
C11 C7 C6 115.7(5) . .
C9 C8 C7 119.4(5) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.0(5) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 122.9(6) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C7 121.7(5) . .
N2 C11 C12 116.9(5) . .
C7 C11 C12 121.4(5) . .
N1 C12 C4 121.9(5) . .
N1 C12 C11 117.1(5) . .
C4 C12 C11 120.9(5) . .
N3 C13 N4 112.9(5) . .
N3 C13 C14 123.2(5) . .
N4 C13 C14 123.4(5) . .
C15 C14 C19 117.5(5) . .
C15 C14 C13 115.7(5) . .
C19 C14 C13 126.7(5) . .
C16 C15 C14 122.8(6) . .
C16 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C15 C16 C17 119.1(6) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C18 120.1(6) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 121.0(6) . .
C19 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C18 C19 C14 119.4(5) . .
C18 C19 S1 116.2(4) . .
C14 C19 S1 124.4(4) . .
O5 C20 O4 119.4(5) . .
O5 C20 C21 119.9(6) . .
O4 C20 C21 120.7(5) . .
C20 C21 C22 111.7(5) . .
C20 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C21 C22 C23 114.1(5) . .
C21 C22 H22A 108.7 . .
C23 C22 H22A 108.7 . .
C21 C22 H22B 108.7 . .
C23 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
C24 C23 C22 109.8(5) . .
C24 C23 H23A 109.7 . .
C22 C23 H23A 109.7 . .
C24 C23 H23B 109.7 . .
C22 C23 H23B 109.7 . .
H23A C23 H23B 108.2 . .
O7 C24 O6 121.6(6) . .
O7 C24 C23 119.4(5) . .
O6 C24 C23 118.8(6) . .
Ho1 O8 H8A 126(4) . .
Ho1 O8 H8B 120(4) . .
H8A O8 H8B 88(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O6 2.216(4) 1_565
Ho1 O1 2.339(4) 2_566
Ho1 O7 2.352(4) 2_557
Ho1 O5 2.382(4) .
Ho1 O4 2.387(4) .
Ho1 O8 2.426(4) .
Ho1 N2 2.521(4) .
Ho1 N1 2.539(5) .
S1 O3 1.441(4) .
S1 O2 1.452(4) .
S1 O1 1.457(4) .
S1 C19 1.791(6) .
N1 C1 1.331(7) .
N1 C12 1.349(6) .
N2 C10 1.314(7) .
N2 C11 1.362(7) .
N3 C13 1.321(6) .
N3 C5 1.383(7) .
N4 C13 1.369(7) .
N4 C6 1.373(6) .
N4 H4 0.8600 .
O1 Ho1 2.339(4) 2_566
O4 C20 1.265(7) .
O5 C20 1.260(7) .
O6 C24 1.264(6) .
O6 Ho1 2.216(4) 1_545
O7 C24 1.260(7) .
O7 Ho1 2.352(4) 2_557
C1 C2 1.386(8) .
C1 H1 0.9300 .
C2 C3 1.360(7) .
C2 H2 0.9300 .
C3 C4 1.395(7) .
C3 H3 0.9300 .
C4 C12 1.413(7) .
C4 C5 1.435(7) .
C5 C6 1.385(7) .
C6 C7 1.428(8) .
C7 C8 1.387(7) .
C7 C11 1.401(7) .
C8 C9 1.356(8) .
C8 H8 0.9300 .
C9 C10 1.410(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.457(7) .
C13 C14 1.477(7) .
C14 C15 1.388(8) .
C14 C19 1.425(7) .
C15 C16 1.380(8) .
C15 H15 0.9300 .
C16 C17 1.381(8) .
C16 H16 0.9300 .
C17 C18 1.389(8) .
C17 H17 0.9300 .
C18 C19 1.389(8) .
C18 H18 0.9300 .
C20 C21 1.498(8) .
C21 C22 1.507(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.544(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.482(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
O8 H8A 0.84(2) .
O8 H8B 0.84(2) .
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
O6 Ho1 N1 C1 -22.8(5) 1_565 .
O1 Ho1 N1 C1 64.7(4) 2_566 .
O7 Ho1 N1 C1 -139.1(4) 2_557 .
O5 Ho1 N1 C1 119.0(4) . .
O4 Ho1 N1 C1 42.5(6) . .
O8 Ho1 N1 C1 -100.2(5) . .
N2 Ho1 N1 C1 174.4(5) . .
O6 Ho1 N1 C12 150.4(4) 1_565 .
O1 Ho1 N1 C12 -122.1(4) 2_566 .
O7 Ho1 N1 C12 34.1(5) 2_557 .
O5 Ho1 N1 C12 -67.7(4) . .
O4 Ho1 N1 C12 -144.3(4) . .
O8 Ho1 N1 C12 73.0(4) . .
N2 Ho1 N1 C12 -12.4(4) . .
O6 Ho1 N2 C10 151.5(4) 1_565 .
O1 Ho1 N2 C10 -113.3(4) 2_566 .
O7 Ho1 N2 C10 35.1(4) 2_557 .
O5 Ho1 N2 C10 -39.1(4) . .
O4 Ho1 N2 C10 -31.5(5) . .
O8 Ho1 N2 C10 108.8(4) . .
N1 Ho1 N2 C10 -176.0(5) . .
O6 Ho1 N2 C11 -20.4(5) 1_565 .
O1 Ho1 N2 C11 74.7(4) 2_566 .
O7 Ho1 N2 C11 -136.8(4) 2_557 .
O5 Ho1 N2 C11 148.9(4) . .
O4 Ho1 N2 C11 156.5(4) . .
O8 Ho1 N2 C11 -63.1(4) . .
N1 Ho1 N2 C11 12.1(4) . .
O3 S1 O1 Ho1 -63.1(9) . 2_566
O2 S1 O1 Ho1 169.1(8) . 2_566
C19 S1 O1 Ho1 52.8(9) . 2_566
O6 Ho1 O4 C20 169.8(3) 1_565 .
O1 Ho1 O4 C20 81.2(3) 2_566 .
O7 Ho1 O4 C20 -76.6(3) 2_557 .
O5 Ho1 O4 C20 0.7(3) . .
O8 Ho1 O4 C20 -129.7(3) . .
N2 Ho1 O4 C20 -8.5(4) . .
N1 Ho1 O4 C20 102.3(4) . .
O6 Ho1 O5 C20 -15.4(4) 1_565 .
O1 Ho1 O5 C20 -87.1(3) 2_566 .
O7 Ho1 O5 C20 87.4(3) 2_557 .
O4 Ho1 O5 C20 -0.7(3) . .
O8 Ho1 O5 C20 116.1(3) . .
N2 Ho1 O5 C20 172.6(3) . .
N1 Ho1 O5 C20 -138.7(3) . .
C12 N1 C1 C2 -1.1(9) . .
Ho1 N1 C1 C2 172.2(5) . .
N1 C1 C2 C3 0.1(10) . .
C1 C2 C3 C4 -0.5(9) . .
C2 C3 C4 C12 1.9(8) . .
C2 C3 C4 C5 -178.9(5) . .
C13 N3 C5 C6 -0.2(7) . .
C13 N3 C5 C4 175.9(6) . .
C3 C4 C5 N3 9.2(10) . .
C12 C4 C5 N3 -171.6(5) . .
C3 C4 C5 C6 -175.1(5) . .
C12 C4 C5 C6 4.1(8) . .
C13 N4 C6 C5 1.0(6) . .
C13 N4 C6 C7 -176.9(6) . .
N3 C5 C6 N4 -0.5(7) . .
C4 C5 C6 N4 -176.9(5) . .
N3 C5 C6 C7 177.5(5) . .
C4 C5 C6 C7 1.1(9) . .
N4 C6 C7 C8 -7.2(10) . .
C5 C6 C7 C8 175.3(6) . .
N4 C6 C7 C11 172.6(6) . .
C5 C6 C7 C11 -4.9(8) . .
C11 C7 C8 C9 -0.5(8) . .
C6 C7 C8 C9 179.2(5) . .
C7 C8 C9 C10 -1.1(9) . .
C11 N2 C10 C9 0.8(8) . .
Ho1 N2 C10 C9 -171.3(4) . .
C8 C9 C10 N2 1.0(9) . .
C10 N2 C11 C7 -2.6(8) . .
Ho1 N2 C11 C7 169.6(4) . .
C10 N2 C11 C12 176.5(5) . .
Ho1 N2 C11 C12 -11.3(6) . .
C8 C7 C11 N2 2.5(8) . .
C6 C7 C11 N2 -177.3(5) . .
C8 C7 C11 C12 -176.6(5) . .
C6 C7 C11 C12 3.6(8) . .
C1 N1 C12 C4 2.7(8) . .
Ho1 N1 C12 C4 -170.9(4) . .
C1 N1 C12 C11 -174.5(5) . .
Ho1 N1 C12 C11 11.9(6) . .
C3 C4 C12 N1 -3.1(8) . .
C5 C4 C12 N1 177.7(5) . .
C3 C4 C12 C11 174.0(5) . .
C5 C4 C12 C11 -5.3(8) . .
N2 C11 C12 N1 -0.5(7) . .
C7 C11 C12 N1 178.6(5) . .
N2 C11 C12 C4 -177.7(5) . .
C7 C11 C12 C4 1.4(8) . .
C5 N3 C13 N4 0.9(7) . .
C5 N3 C13 C14 -171.5(5) . .
C6 N4 C13 N3 -1.2(7) . .
C6 N4 C13 C14 171.1(5) . .
N3 C13 C14 C15 21.2(8) . .
N4 C13 C14 C15 -150.3(6) . .
N3 C13 C14 C19 -162.1(6) . .
N4 C13 C14 C19 26.4(9) . .
C19 C14 C15 C16 -0.3(9) . .
C13 C14 C15 C16 176.7(6) . .
C14 C15 C16 C17 -2.0(10) . .
C15 C16 C17 C18 2.6(10) . .
C16 C17 C18 C19 -1.0(10) . .
C17 C18 C19 C14 -1.3(9) . .
C17 C18 C19 S1 177.3(5) . .
C15 C14 C19 C18 1.9(8) . .
C13 C14 C19 C18 -174.7(6) . .
C15 C14 C19 S1 -176.6(5) . .
C13 C14 C19 S1 6.7(8) . .
O3 S1 C19 C18 -1.5(5) . .
O2 S1 C19 C18 120.2(5) . .
O1 S1 C19 C18 -121.7(5) . .
O3 S1 C19 C14 177.1(5) . .
O2 S1 C19 C14 -61.2(5) . .
O1 S1 C19 C14 56.9(5) . .
Ho1 O5 C20 O4 1.3(5) . .
Ho1 O5 C20 C21 -177.5(5) . .
Ho1 O4 C20 O5 -1.3(5) . .
Ho1 O4 C20 C21 177.5(5) . .
O5 C20 C21 C22 91.8(7) . .
O4 C20 C21 C22 -87.0(7) . .
C20 C21 C22 C23 -170.0(5) . .
C21 C22 C23 C24 169.2(5) . .
Ho1 O7 C24 O6 -8.1(7) 2_557 .
Ho1 O7 C24 C23 177.3(4) 2_557 .
Ho1 O6 C24 O7 121.4(14) 1_545 .
Ho1 O6 C24 C23 -63.9(17) 1_545 .
C22 C23 C24 O7 78.4(7) . .
C22 C23 C24 O6 -96.4(6) . .
