#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:14:17 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/80/7058069.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_7058069
loop_
_publ_author_name
'Li, Ling-Fei'
'Kuang, Wei-Wei'
'Li, Yi-Ming'
'Zhu, Li-Li'
'Xu, Yun'
'Yang, Pei-Pei'
_publ_section_title
;
 A series of new octanuclear Ln8 clusters: magnetic studies reveal a
 significant cryogenic magnetocaloric effect and slow magnetic relaxation
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1617
_journal_paper_doi               10.1039/C8NJ04231D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C90 H100 Ho8 N16 O50'
_chemical_formula_weight         3525.29
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-10 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.7121(5)
_cell_length_b                   18.7121(5)
_cell_length_c                   18.3396(11)
_cell_measurement_temperature    293(2)
_cell_volume                     6421.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44033
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.079
_exptl_absorpt_coefficient_mu    4.953
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             3376
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+58.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5488
_reflns_number_total             5625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04231d2.cif
_cod_data_source_block           141107f_0m
_cod_depositor_comments
'Adding full bibliography for 7058066--7058069.cif.'
_cod_database_code               7058069
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
_atom_site_refinement_flags_occupancy
Ho1 Ho 0.90187(3) 0.90270(3) 0.22067(3) 0.03058(19) Uani 1 1 d . . .
Ho2 Ho 0.93077(3) 1.06849(3) 0.12637(3) 0.02633(19) Uani 1 1 d . . .
O1 O 0.8448(10) 1.1169(7) 0.3098(9) 0.076(5) Uani 1 1 d . U .
O2 O 0.8552(5) 1.0169(5) 0.2101(6) 0.039(2) Uani 1 1 d . . .
O3 O 0.8741(5) 0.7972(5) 0.1496(5) 0.033(2) Uani 1 1 d . . .
O4 O 0.8064(9) 0.7382(8) 0.0624(7) 0.063(4) Uani 1 1 d . . .
O5 O 1.1389(6) 0.8221(5) 0.1472(6) 0.038(2) Uani 1 1 d . . .
O6 O 1.0146(5) 0.8489(4) 0.2046(5) 0.0280(19) Uani 1 1 d . . .
O7 O 0.8060(6) 0.8984(5) 0.3044(6) 0.038(2) Uani 1 1 d . . .
O8 O 0.7657(7) 0.8684(7) 0.4150(7) 0.052(3) Uani 1 1 d . . .
O9 O 0.9457(5) 0.9449(5) 0.1071(5) 0.033(2) Uani 1 1 d . . .
O10 O 0.8330(5) 1.0440(6) 0.0479(5) 0.036(2) Uani 1 1 d . . .
O11 O 0.8692(5) 0.9526(5) -0.0204(5) 0.0310(19) Uani 1 1 d . . .
O12 O 0.9583(6) 0.9550(5) 0.3251(5) 0.041(2) Uani 1 1 d . . .
O13 O 1.0000 1.0000 0.2195(6) 0.021(2) Uani 1 2 d S T P
N1 N 0.7815(6) 0.9048(6) 0.1468(7) 0.035(3) Uani 1 1 d . . .
N2 N 0.7732(8) 0.8446(9) 0.1013(8) 0.051(4) Uani 1 1 d . . .
H2 H 0.7389 0.8415 0.0703 0.062 Uiso 1 1 calc R U .
N3 N 0.9085(6) 0.8057(6) 0.3141(6) 0.029(2) Uani 1 1 d . . .
N4 N 0.8581(7) 0.8100(8) 0.3699(9) 0.047(3) Uani 1 1 d . . .
H4 H 0.8582 0.7827 0.4077 0.057 Uiso 1 1 calc R U .
C1 C 0.8315(19) 1.1719(12) 0.3569(12) 0.090(9) Uani 1 1 d . U .
H1A H 0.8088 1.2104 0.3312 0.135 Uiso 1 1 calc R U .
H1B H 0.8758 1.1885 0.3774 0.135 Uiso 1 1 calc R U .
H1C H 0.8008 1.1556 0.3954 0.135 Uiso 1 1 calc R U .
C2 C 0.7814(6) 1.0968(6) 0.2765(7) 0.065(5) Uani 1 1 d G U .
C3 C 0.7146(7) 1.1260(6) 0.2910(9) 0.092(7) Uani 1 1 d G U .
H3 H 0.7104 1.1641 0.3233 0.110 Uiso 1 1 calc R U .
C4 C 0.6541(5) 1.0984(7) 0.2572(10) 0.088(7) Uani 1 1 d G U .
H4A H 0.6094 1.1179 0.2670 0.105 Uiso 1 1 calc R U .
C5 C 0.6604(5) 1.0415(7) 0.2089(8) 0.067(5) Uani 1 1 d G U .
H5 H 0.6199 1.0230 0.1863 0.081 Uiso 1 1 calc R U .
C6 C 0.7272(6) 1.0122(6) 0.1944(6) 0.053(4) Uani 1 1 d G U .
C7 C 0.7877(5) 1.0399(5) 0.2282(7) 0.049(4) Uani 1 1 d G U .
C8 C 0.7298(9) 0.9486(11) 0.1485(10) 0.052(4) Uani 1 1 d . . .
H8 H 0.6908 0.9395 0.1184 0.062 Uiso 1 1 calc R U .
C9 C 0.8212(8) 0.7933(8) 0.1091(9) 0.040(3) Uani 1 1 d . . .
C10 C 0.8475(13) 0.6767(13) 0.0656(12) 0.070(6) Uani 1 1 d . . .
H10A H 0.8867 0.6807 0.0321 0.105 Uiso 1 1 calc R U .
H10B H 0.8186 0.6362 0.0528 0.105 Uiso 1 1 calc R U .
H10C H 0.8656 0.6707 0.1142 0.105 Uiso 1 1 calc R U .
C11 C 1.2085(8) 0.8063(9) 0.1148(9) 0.044(3) Uani 1 1 d . . .
H11A H 1.2029 0.7706 0.0776 0.066 Uiso 1 1 calc R U .
H11B H 1.2403 0.7887 0.1518 0.066 Uiso 1 1 calc R U .
H11C H 1.2280 0.8490 0.0937 0.066 Uiso 1 1 calc R U .
C12 C 1.1091(8) 0.7670(9) 0.1903(8) 0.041(3) Uani 1 1 d . . .
C13 C 1.1412(8) 0.7041(9) 0.2025(8) 0.043(4) Uani 1 1 d . . .
H13 H 1.1846 0.6938 0.1803 0.052 Uiso 1 1 calc R U .
C14 C 1.1093(9) 0.6539(9) 0.2489(11) 0.050(4) Uani 1 1 d . . .
H14 H 1.1292 0.6087 0.2550 0.060 Uiso 1 1 calc R U .
C15 C 1.0466(8) 0.6732(9) 0.2861(10) 0.046(4) Uani 1 1 d . . .
H15 H 1.0270 0.6419 0.3201 0.056 Uiso 1 1 calc R U .
C16 C 1.0144(9) 0.7362(8) 0.2733(8) 0.039(3) Uani 1 1 d . . .
C17 C 1.0423(6) 0.7852(7) 0.2230(7) 0.029(3) Uani 1 1 d . . .
C18 C 0.9527(8) 0.7533(7) 0.3199(7) 0.034(3) Uani 1 1 d . . .
H18 H 0.9446 0.7222 0.3586 0.041 Uiso 1 1 calc R U .
C19 C 0.8101(9) 0.8605(7) 0.3583(11) 0.048(4) Uani 1 1 d . . .
C20 C 0.7103(12) 0.9227(13) 0.4049(15) 0.087(9) Uani 1 1 d . . .
H20A H 0.6758 0.9059 0.3702 0.130 Uiso 1 1 calc R U .
H20B H 0.7317 0.9660 0.3872 0.130 Uiso 1 1 calc R U .
H20C H 0.6871 0.9318 0.4506 0.130 Uiso 1 1 calc R U .
C21 C 0.8208(7) 0.9960(7) 0.0017(7) 0.029(3) Uani 1 1 d . . .
C22 C 0.7464(7) 0.9836(10) -0.0286(7) 0.040(4) Uani 1 1 d . . .
H22A H 0.7130 1.0140 -0.0037 0.060 Uiso 1 1 calc R U .
H22B H 0.7332 0.9346 -0.0215 0.060 Uiso 1 1 calc R U .
H22C H 0.7460 0.9945 -0.0798 0.060 Uiso 1 1 calc R U .
C23 C 1.0000 1.0000 0.2946(10) 0.029(4) Uani 1 2 d S T 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'
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
O2 Ho1 O6 136.2(3) . .
O2 Ho1 O7 78.4(3) . .
O6 Ho1 O7 138.3(3) . .
O2 Ho1 O9 75.5(4) . .
O6 Ho1 O9 73.9(3) . .
O7 Ho1 O9 147.6(4) . .
O2 Ho1 O12 81.7(4) . .
O6 Ho1 O12 83.1(4) . .
O7 Ho1 O12 80.2(4) . .
O9 Ho1 O12 114.4(3) . .
O2 Ho1 O3 128.8(4) . .
O6 Ho1 O3 77.1(3) . .
O7 Ho1 O3 99.1(4) . .
O9 Ho1 O3 82.7(3) . .
O12 Ho1 O3 149.1(4) . .
O2 Ho1 N3 138.2(4) . .
O6 Ho1 N3 74.4(3) . .
O7 Ho1 N3 64.4(4) . .
O9 Ho1 N3 145.7(4) . .
O12 Ho1 N3 74.1(4) . .
O3 Ho1 N3 77.8(4) . .
O2 Ho1 O13 67.5(2) . .
O6 Ho1 O13 70.4(2) . .
O7 Ho1 O13 124.7(3) . .
O9 Ho1 O13 60.9(3) . .
O12 Ho1 O13 53.6(3) . .
O3 Ho1 O13 136.2(3) . .
N3 Ho1 O13 118.8(3) . .
O2 Ho1 N1 67.7(4) . .
O6 Ho1 N1 135.2(4) . .
O7 Ho1 N1 71.6(4) . .
O9 Ho1 N1 80.7(4) . .
O12 Ho1 N1 141.6(4) . .
O3 Ho1 N1 63.3(4) . .
N3 Ho1 N1 114.0(4) . .
O13 Ho1 N1 126.4(3) . .
O2 Ho1 C23 72.6(3) . .
O6 Ho1 C23 76.2(2) . .
O7 Ho1 C23 101.4(4) . .
O9 Ho1 C23 89.0(4) . .
O12 Ho1 C23 25.4(4) . .
O3 Ho1 C23 153.3(3) . .
N3 Ho1 C23 95.9(4) . .
O13 Ho1 C23 28.2(4) . .
N1 Ho1 C23 140.3(3) . .
O2 Ho1 Ho2 38.7(2) . .
O6 Ho1 Ho2 100.0(2) . .
O7 Ho1 Ho2 117.2(2) . .
O9 Ho1 Ho2 40.4(2) . .
O12 Ho1 Ho2 88.0(2) . .
O3 Ho1 Ho2 118.5(2) . .
N3 Ho1 Ho2 161.7(3) . .
O13 Ho1 Ho2 44.03(16) . .
N1 Ho1 Ho2 82.4(3) . .
C23 Ho1 Ho2 65.8(3) . .
O2 Ho1 Ho2 98.6(2) . 3_775
O6 Ho1 Ho2 39.5(2) . 3_775
O7 Ho1 Ho2 166.6(3) . 3_775
O9 Ho1 Ho2 39.8(2) . 3_775
O12 Ho1 Ho2 86.6(3) . 3_775
O3 Ho1 Ho2 92.9(2) . 3_775
N3 Ho1 Ho2 113.1(3) . 3_775
O13 Ho1 Ho2 43.64(16) . 3_775
N1 Ho1 Ho2 119.6(3) . 3_775
C23 Ho1 Ho2 65.5(3) . 3_775
Ho2 Ho1 Ho2 60.719(17) . 3_775
O2 Ho2 O11 152.3(4) . 2_575
O2 Ho2 O6 97.8(4) . 3_775
O11 Ho2 O6 96.0(3) 2_575 3_775
O2 Ho2 O9 131.3(4) . 3_775
O11 Ho2 O9 75.7(3) 2_575 3_775
O6 Ho2 O9 74.5(3) 3_775 3_775
O2 Ho2 O9 76.2(3) . .
O11 Ho2 O9 110.5(3) 2_575 .
O6 Ho2 O9 133.4(3) 3_775 .
O9 Ho2 O9 75.9(4) 3_775 .
O2 Ho2 O10 81.4(4) . .
O11 Ho2 O10 73.9(4) 2_575 .
O6 Ho2 O10 146.6(3) 3_775 .
O9 Ho2 O10 130.2(3) 3_775 .
O9 Ho2 O10 79.1(3) . .
O2 Ho2 O5 85.4(4) . 3_775
O11 Ho2 O5 78.7(4) 2_575 3_775
O6 Ho2 O5 65.6(3) 3_775 3_775
O9 Ho2 O5 129.3(3) 3_775 3_775
O9 Ho2 O5 154.7(3) . 3_775
O10 Ho2 O5 81.1(3) . 3_775
O2 Ho2 O13 69.3(3) . .
O11 Ho2 O13 138.1(3) 2_575 .
O6 Ho2 O13 72.2(2) 3_775 .
O9 Ho2 O13 62.5(3) 3_775 .
O9 Ho2 O13 62.5(3) . .
O10 Ho2 O13 135.7(3) . .
O5 Ho2 O13 126.6(3) 3_775 .
O2 Ho2 Ho1 39.1(2) . .
O11 Ho2 Ho1 150.5(2) 2_575 .
O6 Ho2 Ho1 109.9(2) 3_775 .
O9 Ho2 Ho1 97.4(2) 3_775 .
O9 Ho2 Ho1 40.8(2) . .
O10 Ho2 Ho1 90.5(3) . .
O5 Ho2 Ho1 124.4(3) 3_775 .
O13 Ho2 Ho1 46.038(13) . .
O2 Ho2 Ho1 106.0(3) . 3_775
O11 Ho2 Ho1 100.0(2) 2_575 3_775
O6 Ho2 Ho1 39.8(2) 3_775 3_775
O9 Ho2 Ho1 40.3(2) 3_775 3_775
O9 Ho2 Ho1 96.6(2) . 3_775
O10 Ho2 Ho1 170.5(2) . 3_775
O5 Ho2 Ho1 105.1(2) 3_775 3_775
O13 Ho2 Ho1 45.619(13) . 3_775
Ho1 Ho2 Ho1 91.66(2) . 3_775
O2 Ho2 Ho2 98.2(3) . 3_775
O11 Ho2 Ho2 103.3(2) 2_575 3_775
O6 Ho2 Ho2 98.8(2) 3_775 3_775
O9 Ho2 Ho2 39.3(2) 3_775 3_775
O9 Ho2 Ho2 39.3(2) . 3_775
O10 Ho2 Ho2 114.4(2) . 3_775
O5 Ho2 Ho2 164.4(2) 3_775 3_775
O13 Ho2 Ho2 43.14(18) . 3_775
Ho1 Ho2 Ho2 59.982(16) . 3_775
Ho1 Ho2 Ho2 59.297(16) 3_775 3_775
C1 O1 C2 109(2) . .
C7 O2 Ho2 126.5(8) . .
C7 O2 Ho1 127.9(7) . .
Ho2 O2 Ho1 102.2(4) . .
C9 O3 Ho1 122.8(9) . .
C9 O4 C10 119.2(16) . .
C12 O5 C11 115.5(11) . .
C12 O5 Ho2 119.0(9) . 3_775
C11 O5 Ho2 125.4(8) . 3_775
C17 O6 Ho2 124.8(8) . 3_775
C17 O6 Ho1 134.0(8) . .
Ho2 O6 Ho1 100.7(3) 3_775 .
C19 O7 Ho1 119.9(10) . .
C19 O8 C20 114.7(14) . .
Ho2 O9 Ho2 101.4(3) 3_775 .
Ho2 O9 Ho1 99.9(3) 3_775 .
Ho2 O9 Ho1 98.9(4) . .
C21 O10 Ho2 133.4(9) . .
C21 O11 Ho2 137.5(8) . 4_755
C23 O12 Ho1 100.9(9) . .
C23 O13 Ho2 133.14(18) . 3_775
C23 O13 Ho2 133.14(18) . .
Ho2 O13 Ho2 93.7(4) 3_775 .
C23 O13 Ho1 89.5(2) . 3_775
Ho2 O13 Ho1 89.93(16) 3_775 3_775
Ho2 O13 Ho1 90.74(16) . 3_775
C23 O13 Ho1 89.5(2) . .
Ho2 O13 Ho1 90.73(16) 3_775 .
Ho2 O13 Ho1 89.93(16) . .
Ho1 O13 Ho1 179.0(5) 3_775 .
C8 N1 N2 116.5(14) . .
C8 N1 Ho1 130.6(12) . .
N2 N1 Ho1 112.8(9) . .
C9 N2 N1 116.2(12) . .
C9 N2 H2 121.9 . .
N1 N2 H2 121.9 . .
C18 N3 N4 114.8(12) . .
C18 N3 Ho1 129.9(9) . .
N4 N3 Ho1 115.3(9) . .
C19 N4 N3 112.6(15) . .
C19 N4 H4 123.7 . .
N3 N4 H4 123.7 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 125.3(9) . .
O1 C2 C7 114.6(9) . .
C3 C2 C7 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 C8 117.5(9) . .
C7 C6 C8 122.3(10) . .
O2 C7 C6 121.7(8) . .
O2 C7 C2 118.1(8) . .
C6 C7 C2 120.0 . .
N1 C8 C6 124.5(16) . .
N1 C8 H8 117.7 . .
C6 C8 H8 117.7 . .
O3 C9 N2 124.4(14) . .
O3 C9 O4 125.4(16) . .
N2 C9 O4 110.0(14) . .
O4 C10 H10A 109.5 . .
O4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 H11A 109.5 . .
O5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 O5 123.9(14) . .
C13 C12 C17 122.1(15) . .
O5 C12 C17 114.0(14) . .
C12 C13 C14 120.0(14) . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C15 118.6(13) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C16 C15 C14 120.9(15) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 121.6(15) . .
C15 C16 C18 116.1(13) . .
C17 C16 C18 122.1(13) . .
O6 C17 C16 127.0(13) . .
O6 C17 C12 116.4(13) . .
C16 C17 C12 116.5(13) . .
N3 C18 C16 128.5(12) . .
N3 C18 H18 115.8 . .
C16 C18 H18 115.8 . .
O7 C19 N4 126.1(15) . .
O7 C19 O8 121.7(14) . .
N4 C19 O8 112.1(17) . .
O8 C20 H20A 109.5 . .
O8 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O8 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O10 C21 O11 122.6(12) . .
O10 C21 C22 121.6(14) . .
O11 C21 C22 115.7(12) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O12 C23 O12 128.0(17) . 3_775
O12 C23 O13 116.0(9) . .
O12 C23 O13 116.0(9) 3_775 .
O12 C23 Ho1 177.3(9) . 3_775
O12 C23 Ho1 53.7(6) 3_775 3_775
O13 C23 Ho1 62.3(3) . 3_775
O12 C23 Ho1 53.7(6) . .
O12 C23 Ho1 177.3(9) 3_775 .
O13 C23 Ho1 62.3(3) . .
Ho1 C23 Ho1 124.6(7) 3_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O2 2.317(10) .
Ho1 O6 2.355(9) .
Ho1 O7 2.363(10) .
Ho1 O9 2.374(9) .
Ho1 O12 2.397(10) .
Ho1 O3 2.422(9) .
Ho1 N3 2.500(11) .
Ho1 O13 2.5860(6) .
Ho1 N1 2.629(11) .
Ho1 C23 2.920(9) .
Ho1 Ho2 3.5926(8) .
Ho1 Ho2 3.6179(8) 3_775
Ho2 O2 2.300(10) .
Ho2 O11 2.303(9) 2_575
Ho2 O6 2.344(9) 3_775
Ho2 O9 2.353(9) 3_775
Ho2 O9 2.356(10) .
Ho2 O10 2.373(10) .
Ho2 O5 2.457(10) 3_775
Ho2 O13 2.497(7) .
Ho2 Ho1 3.6179(8) 3_775
Ho2 Ho2 3.6445(11) 3_775
O1 C1 1.37(2) .
O1 C2 1.39(2) .
O2 C7 1.375(12) .
O3 C9 1.240(19) .
O4 C9 1.37(2) .
O4 C10 1.38(3) .
O5 C12 1.413(19) .
O5 C11 1.462(18) .
O5 Ho2 2.457(10) 3_775
O6 C17 1.343(16) .
O6 Ho2 2.344(9) 3_775
O7 C19 1.22(2) .
O8 C19 1.339(19) .
O8 C20 1.46(2) .
O9 Ho2 2.353(9) 3_775
O10 C21 1.254(17) .
O11 C21 1.282(18) .
O11 Ho2 2.303(9) 4_755
O12 C23 1.276(14) .
O13 C23 1.38(2) .
O13 Ho2 2.497(7) 3_775
O13 Ho1 2.5860(6) 3_775
N1 C8 1.27(2) .
N1 N2 1.41(2) .
N2 C9 1.32(2) .
N2 H2 0.8600 .
N3 C18 1.287(19) .
N3 N4 1.393(18) .
N4 C19 1.32(2) .
N4 H4 0.8600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4A 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 C8 1.46(2) .
C8 H8 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.34(2) .
C12 C17 1.43(2) .
C13 C14 1.40(2) .
C13 H13 0.9300 .
C14 C15 1.40(2) .
C14 H14 0.9300 .
C15 C16 1.34(2) .
C15 H15 0.9300 .
C16 C17 1.40(2) .
C16 C18 1.47(2) .
C18 H18 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.517(17) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O12 1.277(14) 3_775
C23 Ho1 2.920(9) 3_775
