#------------------------------------------------------------------------------
#$Date: 2020-03-05 01:16:21 +0100 (jue 05 de mar de 2020) $
#$Revision: 248977 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/33/7703391.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_7703391
loop_
_publ_author_name
'Wang, Yun-Juan'
'Wu, Dong-Fang'
'Gou, Jian'
'Duan, Yao-Yao'
'Li, Ling'
'Chen, Huan-Huan'
'Gao, Hong-Ling'
'Cui, Jian-Zhong'
_publ_section_title
;
 Modulation of the properties of dinuclear lanthanide complexes through
 utilizing different β-diketonate co-ligands: near-infrared luminescence
 and magnetization dynamics.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2850
_journal_page_last               2861
_journal_paper_doi               10.1039/c9dt04093e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C58 H50 Ho2 N8 O10'
_chemical_formula_sum            'C58 H50 Ho2 N8 O10'
_chemical_formula_weight         1348.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-07-11 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.114(4)
_cell_length_b                   9.879(2)
_cell_length_c                   24.526(5)
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8904
_cell_measurement_theta_min      1.8990
_cell_volume                     5358.1(18)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.899
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.000
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4721
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+4.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3693
_reflns_number_total             4721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04093e2.cif
_cod_data_source_block           r20181002b1
_cod_depositor_comments
'Adding full bibliography for 7703389--7703398.cif.'
_cod_original_cell_volume        5357.9(19)
_cod_database_code               7703391
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.585
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 O5(H5), C2(H2), C3(H3), C5(H5A), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ho1 Ho 0.97981(2) 0.63050(2) 0.94148(2) 0.01882(8) Uani 1 1 d . .
O1 O 1.00451(15) 0.8128(3) 0.89451(13) 0.0267(8) Uani 1 1 d . .
O2 O 0.99467(14) 0.5948(3) 1.03665(13) 0.0195(7) Uani 1 1 d . .
O3 O 0.90645(15) 0.6431(3) 0.87420(13) 0.0289(8) Uani 1 1 d . .
O4 O 0.88750(14) 0.5585(3) 0.97810(13) 0.0239(8) Uani 1 1 d . .
O5 O 1.08508(15) 0.6547(3) 0.95581(13) 0.0285(8) Uani 1 1 d . .
H5 H 1.100072 0.596305 0.983469 0.034 Uiso 1 1 calc R .
N1 N 0.95256(17) 0.8198(4) 0.99868(15) 0.0207(9) Uani 1 1 d . .
N2 N 0.94344(18) 0.7957(4) 1.05515(15) 0.0198(8) Uani 1 1 d . .
N3 N 0.97135(17) 0.5041(4) 1.13589(16) 0.0237(9) Uani 1 1 d . .
N4 N 0.9106(2) 0.6618(4) 1.21357(18) 0.0363(11) Uani 1 1 d . .
C1 C 0.9741(2) 0.9255(4) 0.8865(2) 0.0230(11) Uani 1 1 d . .
C2 C 0.9746(2) 0.9889(5) 0.8346(2) 0.0297(12) Uani 1 1 d . .
H2 H 0.997712 0.950075 0.805912 0.036 Uiso 1 1 calc R .
C3 C 0.9420(2) 1.1070(5) 0.8249(2) 0.0298(12) Uani 1 1 d . .
H3 H 0.942664 1.145682 0.789431 0.036 Uiso 1 1 calc R .
C4 C 0.9082(2) 1.1702(5) 0.8659(2) 0.0288(12) Uani 1 1 d . .
C5 C 0.9095(2) 1.1104(5) 0.9170(2) 0.0264(11) Uani 1 1 d . .
H5A H 0.888079 1.153236 0.945774 0.032 Uiso 1 1 calc R .
C6 C 0.9404(2) 0.9907(5) 0.92845(19) 0.0243(11) Uani 1 1 d . .
C7 C 0.9371(2) 0.9406(4) 0.9836(2) 0.0231(11) Uani 1 1 d . .
H7 H 0.922381 1.000527 1.010801 0.028 Uiso 1 1 calc R .
C8 C 0.8748(3) 1.2999(5) 0.8552(2) 0.0383(14) Uani 1 1 d . .
H8A H 0.848381 1.320315 0.886166 0.057 Uiso 1 1 calc GR .
H8B H 0.850353 1.290296 0.822070 0.057 Uiso 1 1 calc GR .
H8C H 0.903922 1.373700 0.850286 0.057 Uiso 1 1 calc GR .
C9 C 0.9658(2) 0.6790(5) 1.06872(18) 0.0188(10) Uani 1 1 d . U
C10 C 0.9546(2) 0.6316(4) 1.12517(19) 0.0193(10) Uani 1 1 d . .
C11 C 0.9261(2) 0.7099(5) 1.16453(19) 0.0267(12) Uani 1 1 d . U
H11 H 0.917144 0.801757 1.156286 0.032 Uiso 1 1 calc R .
C12 C 0.9259(3) 0.5330(5) 1.2233(2) 0.0381(14) Uani 1 1 d . .
H12 H 0.915507 0.493622 1.257359 0.046 Uiso 1 1 calc R .
C13 C 0.9566(3) 0.4548(5) 1.1847(2) 0.0345(13) Uani 1 1 d . .
H13 H 0.967186 0.364175 1.193493 0.041 Uiso 1 1 calc R .
C14 C 0.8546(3) 0.7597(6) 0.7810(2) 0.0437(16) Uani 1 1 d . .
H14 H 0.891894 0.798326 0.792369 0.052 Uiso 1 1 calc R .
C15 C 0.8324(3) 0.7873(6) 0.7290(2) 0.0525(18) Uani 1 1 d . .
H15 H 0.854077 0.844919 0.704941 0.063 Uiso 1 1 calc R .
C16 C 0.7787(3) 0.7302(7) 0.7130(3) 0.059(2) Uani 1 1 d . .
H16 H 0.763482 0.748658 0.677563 0.071 Uiso 1 1 calc R .
C17 C 0.7464(3) 0.6464(7) 0.7474(2) 0.0593(19) Uani 1 1 d . .
H17 H 0.709327 0.607584 0.735784 0.071 Uiso 1 1 calc R .
C18 C 0.7686(3) 0.6197(6) 0.7989(2) 0.0474(16) Uani 1 1 d . .
H18 H 0.746559 0.561981 0.822746 0.057 Uiso 1 1 calc R .
C19 C 0.8228(2) 0.6763(5) 0.8163(2) 0.0321(13) Uani 1 1 d . .
C20 C 0.8496(2) 0.6444(5) 0.8714(2) 0.0281(12) Uani 1 1 d . .
C21 C 0.8107(2) 0.6162(5) 0.9154(2) 0.0282(12) Uani 1 1 d . .
H21 H 0.768416 0.628228 0.910463 0.034 Uiso 1 1 calc R .
C22 C 0.8314(2) 0.5717(4) 0.9656(2) 0.0247(11) Uani 1 1 d . .
C23 C 0.7876(2) 0.5319(5) 1.0092(2) 0.0250(11) Uani 1 1 d . .
C24 C 0.7363(2) 0.4541(5) 0.9972(3) 0.0380(14) Uani 1 1 d . .
H24 H 0.726865 0.431483 0.960486 0.046 Uiso 1 1 calc R .
C25 C 0.6994(3) 0.4107(6) 1.0393(3) 0.0513(18) Uani 1 1 d . .
H25 H 0.665241 0.355882 1.031412 0.062 Uiso 1 1 calc R .
C26 C 0.7116(3) 0.4455(6) 1.0918(3) 0.056(2) Uani 1 1 d . .
H26 H 0.685227 0.416941 1.120086 0.067 Uiso 1 1 calc R .
C27 C 0.7625(3) 0.5229(5) 1.1044(3) 0.0439(16) Uani 1 1 d . .
H27 H 0.770887 0.546574 1.141176 0.053 Uiso 1 1 calc R .
C28 C 0.8006(2) 0.5647(5) 1.0631(2) 0.0308(12) Uani 1 1 d . .
H28 H 0.835701 0.616033 1.071474 0.037 Uiso 1 1 calc R .
C29 C 1.1316(2) 0.7382(5) 0.9319(2) 0.0340(13) Uani 1 1 d . .
H29A H 1.151509 0.688459 0.902395 0.051 Uiso 1 1 calc GR .
H29B H 1.161476 0.761872 0.959863 0.051 Uiso 1 1 calc GR .
H29C H 1.113394 0.821082 0.917326 0.051 Uiso 1 1 calc GR .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ho1 Ho1 148.65(9) . 5_767
O1 Ho1 O2 126.73(11) . .
O1 Ho1 O2 146.10(11) . 5_767
O1 Ho1 O3 75.98(12) . .
O1 Ho1 O4 131.62(11) . .
O1 Ho1 O5 75.63(12) . .
O1 Ho1 N1 74.49(13) . .
O1 Ho1 N3 86.14(12) . 5_767
O2 Ho1 Ho1 33.14(7) . 5_767
O2 Ho1 Ho1 33.55(8) 5_767 5_767
O2 Ho1 O2 66.70(12) 5_767 .
O2 Ho1 O5 79.98(11) 5_767 .
O2 Ho1 N1 131.21(12) 5_767 .
O2 Ho1 N1 65.18(11) . .
O2 Ho1 N3 126.27(11) . 5_767
O2 Ho1 N3 64.96(11) 5_767 5_767
O3 Ho1 Ho1 135.14(8) . 5_767
O3 Ho1 O2 112.34(11) . 5_767
O3 Ho1 O2 143.30(11) . .
O3 Ho1 O4 71.27(11) . .
O3 Ho1 O5 142.10(11) . .
O3 Ho1 N1 101.39(12) . .
O3 Ho1 N3 78.18(12) . 5_767
O4 Ho1 Ho1 73.78(8) . 5_767
O4 Ho1 O2 80.47(11) . 5_767
O4 Ho1 O2 72.51(11) . .
O4 Ho1 O5 146.26(11) . .
O4 Ho1 N1 78.17(12) . .
O4 Ho1 N3 119.67(12) . 5_767
O5 Ho1 Ho1 74.71(8) . 5_767
O5 Ho1 O2 74.57(11) . .
O5 Ho1 N1 94.65(12) . .
O5 Ho1 N3 75.35(12) . 5_767
N1 Ho1 Ho1 98.02(9) . 5_767
N1 Ho1 N3 160.00(12) . 5_767
N3 Ho1 Ho1 95.97(9) 5_767 5_767
C1 O1 Ho1 130.0(3) . .
Ho1 O2 Ho1 113.30(12) 5_767 .
C9 O2 Ho1 125.4(3) . 5_767
C9 O2 Ho1 115.2(3) . .
C20 O3 Ho1 137.6(3) . .
C22 O4 Ho1 136.1(3) . .
Ho1 O5 H5 112.8 . .
C29 O5 Ho1 134.3(3) . .
C29 O5 H5 112.8 . .
N2 N1 Ho1 118.2(2) . .
C7 N1 Ho1 127.8(3) . .
C7 N1 N2 113.4(4) . .
C9 N2 N1 110.2(4) . .
C10 N3 Ho1 117.4(3) . 5_767
C13 N3 Ho1 125.4(3) . 5_767
C13 N3 C10 116.9(4) . .
C12 N4 C11 115.7(4) . .
O1 C1 C2 120.2(4) . .
O1 C1 C6 122.9(4) . .
C2 C1 C6 116.9(4) . .
C1 C2 H2 119.4 . .
C3 C2 C1 121.3(5) . .
C3 C2 H2 119.4 . .
C2 C3 H3 119.1 . .
C2 C3 C4 121.9(5) . .
C4 C3 H3 119.1 . .
C3 C4 C8 121.2(5) . .
C5 C4 C3 116.6(4) . .
C5 C4 C8 122.1(5) . .
C4 C5 H5A 118.2 . .
C4 C5 C6 123.7(5) . .
C6 C5 H5A 118.2 . .
C1 C6 C7 123.3(4) . .
C5 C6 C1 119.6(4) . .
C5 C6 C7 117.1(4) . .
N1 C7 C6 124.8(4) . .
N1 C7 H7 117.6 . .
C6 C7 H7 117.6 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 C10 116.2(4) . .
N2 C9 O2 126.6(4) . .
N2 C9 C10 117.1(4) . .
N3 C10 C9 115.7(4) . .
N3 C10 C11 120.9(4) . .
C11 C10 C9 123.3(4) . .
N4 C11 C10 122.9(4) . .
N4 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
N4 C12 H12 119.1 . .
N4 C12 C13 121.9(5) . .
C13 C12 H12 119.1 . .
N3 C13 C12 121.6(5) . .
N3 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C15 C14 H14 119.7 . .
C19 C14 H14 119.7 . .
C19 C14 C15 120.5(6) . .
C14 C15 H15 120.4 . .
C16 C15 C14 119.1(6) . .
C16 C15 H15 120.4 . .
C15 C16 H16 119.4 . .
C15 C16 C17 121.3(6) . .
C17 C16 H16 119.4 . .
C16 C17 H17 120.3 . .
C18 C17 C16 119.4(6) . .
C18 C17 H17 120.3 . .
C17 C18 H18 119.7 . .
C17 C18 C19 120.6(6) . .
C19 C18 H18 119.7 . .
C14 C19 C18 119.1(5) . .
C14 C19 C20 118.9(5) . .
C18 C19 C20 122.0(5) . .
O3 C20 C19 116.3(5) . .
O3 C20 C21 124.5(5) . .
C21 C20 C19 119.2(5) . .
C20 C21 H21 118.6 . .
C22 C21 C20 122.8(5) . .
C22 C21 H21 118.6 . .
O4 C22 C21 124.3(5) . .
O4 C22 C23 115.4(4) . .
C21 C22 C23 120.2(4) . .
C24 C23 C22 121.2(5) . .
C28 C23 C22 118.9(4) . .
C28 C23 C24 119.7(5) . .
C23 C24 H24 120.4 . .
C25 C24 C23 119.3(6) . .
C25 C24 H24 120.4 . .
C24 C25 H25 119.6 . .
C26 C25 C24 120.8(6) . .
C26 C25 H25 119.6 . .
C25 C26 H26 119.7 . .
C25 C26 C27 120.6(6) . .
C27 C26 H26 119.7 . .
C26 C27 H27 120.2 . .
C28 C27 C26 119.5(6) . .
C28 C27 H27 120.2 . .
C23 C28 H28 119.9 . .
C27 C28 C23 120.1(5) . .
C27 C28 H28 119.9 . .
O5 C29 H29A 109.5 . .
O5 C29 H29B 109.5 . .
O5 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 Ho1 3.9603(7) 5_767
Ho1 O1 2.207(3) .
Ho1 O2 2.358(3) 5_767
Ho1 O2 2.383(3) .
Ho1 O3 2.318(3) .
Ho1 O4 2.341(3) .
Ho1 O5 2.366(3) .
Ho1 N1 2.414(4) .
Ho1 N3 2.557(4) 5_767
O1 C1 1.314(5) .
O2 C9 1.311(5) .
O3 C20 1.260(6) .
O4 C22 1.283(6) .
O5 H5 0.9500 .
O5 C29 1.443(6) .
N1 N2 1.420(5) .
N1 C7 1.295(6) .
N2 C9 1.297(6) .
N3 C10 1.339(6) .
N3 C13 1.333(6) .
N4 C11 1.338(6) .
N4 C12 1.337(6) .
C1 C2 1.419(7) .
C1 C6 1.424(7) .
C2 H2 0.9500 .
C2 C3 1.392(6) .
C3 H3 0.9500 .
C3 C4 1.400(7) .
C4 C5 1.386(7) .
C4 C8 1.501(6) .
C5 H5A 0.9500 .
C5 C6 1.395(6) .
C6 C7 1.441(6) .
C7 H7 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.483(6) .
C10 C11 1.388(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C12 C13 1.398(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C14 C15 1.395(7) .
C14 C19 1.387(7) .
C15 H15 0.9500 .
C15 C16 1.370(9) .
C16 H16 0.9500 .
C16 C17 1.382(9) .
C17 H17 0.9500 .
C17 C18 1.380(8) .
C18 H18 0.9500 .
C18 C19 1.389(8) .
C19 C20 1.508(7) .
C20 C21 1.408(7) .
C21 H21 0.9500 .
C21 C22 1.387(7) .
C22 C23 1.496(7) .
C23 C24 1.402(7) .
C23 C28 1.391(7) .
C24 H24 0.9500 .
C24 C25 1.383(8) .
C25 H25 0.9500 .
C25 C26 1.360(9) .
C26 H26 0.9500 .
C26 C27 1.395(9) .
C27 H27 0.9500 .
C27 C28 1.381(7) .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O4 0.95 1.82 2.726(4) 159.0 5_767 yes
C29 H29C O1 0.98 2.47 3.047(6) 117.1 . yes
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
Ho1 O1 C1 C2 -140.0(4) .
Ho1 O1 C1 C6 41.1(6) .
Ho1 O2 C9 N2 -18.4(6) .
Ho1 O2 C9 N2 -169.1(3) 5_767
Ho1 O2 C9 C10 6.8(5) 5_767
Ho1 O2 C9 C10 157.5(3) .
Ho1 O3 C20 C19 170.7(3) .
Ho1 O3 C20 C21 -10.4(8) .
Ho1 O4 C22 C21 14.7(7) .
Ho1 O4 C22 C23 -166.8(3) .
Ho1 N1 N2 C9 15.5(5) .
Ho1 N1 C7 C6 -8.3(7) .
Ho1 N3 C10 C9 0.7(5) 5_767
Ho1 N3 C10 C11 178.0(3) 5_767
Ho1 N3 C13 C12 -175.1(4) 5_767
O1 C1 C2 C3 178.9(5) .
O1 C1 C6 C5 179.7(4) .
O1 C1 C6 C7 0.8(8) .
O2 C9 C10 N3 -4.6(6) .
O2 C9 C10 C11 178.2(4) .
O3 C20 C21 C22 -6.1(8) .
O4 C22 C23 C24 -135.8(5) .
O4 C22 C23 C28 39.6(6) .
N1 N2 C9 O2 2.0(6) .
N1 N2 C9 C10 -173.8(4) .
N2 N1 C7 C6 -178.6(4) .
N2 C9 C10 N3 171.7(4) .
N2 C9 C10 C11 -5.5(7) .
N3 C10 C11 N4 -4.0(8) .
N4 C12 C13 N3 -1.1(9) .
C1 C2 C3 C4 1.3(8) .
C1 C6 C7 N1 -15.3(8) .
C2 C1 C6 C5 0.8(7) .
C2 C1 C6 C7 -178.2(5) .
C2 C3 C4 C5 0.9(8) .
C2 C3 C4 C8 178.0(5) .
C3 C4 C5 C6 -2.3(8) .
C4 C5 C6 C1 1.4(8) .
C4 C5 C6 C7 -179.5(5) .
C5 C6 C7 N1 165.7(5) .
C6 C1 C2 C3 -2.1(7) .
C7 N1 N2 C9 -173.1(4) .
C8 C4 C5 C6 -179.4(5) .
C9 C10 C11 N4 173.1(5) .
C10 N3 C13 C12 -1.0(8) .
C11 N4 C12 C13 0.7(8) .
C12 N4 C11 C10 1.8(8) .
C13 N3 C10 C9 -173.9(4) .
C13 N3 C10 C11 3.4(7) .
C14 C15 C16 C17 0.1(10) .
C14 C19 C20 O3 -29.8(7) .
C14 C19 C20 C21 151.3(5) .
C15 C14 C19 C18 0.5(8) .
C15 C14 C19 C20 177.6(5) .
C15 C16 C17 C18 0.0(10) .
C16 C17 C18 C19 0.1(10) .
C17 C18 C19 C14 -0.4(9) .
C17 C18 C19 C20 -177.3(5) .
C18 C19 C20 O3 147.2(5) .
C18 C19 C20 C21 -31.7(7) .
C19 C14 C15 C16 -0.4(9) .
C19 C20 C21 C22 172.8(4) .
C20 C21 C22 O4 3.8(8) .
C20 C21 C22 C23 -174.6(4) .
C21 C22 C23 C24 42.7(7) .
C21 C22 C23 C28 -141.9(5) .
C22 C23 C24 C25 175.0(5) .
C22 C23 C28 C27 -176.6(4) .
C23 C24 C25 C26 1.8(8) .
C24 C23 C28 C27 -1.1(7) .
C24 C25 C26 C27 -1.7(9) .
C25 C26 C27 C28 0.3(8) .
C26 C27 C28 C23 1.1(8) .
C28 C23 C24 C25 -0.3(7) .
