#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:24:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179448 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/45/4334509.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_4334509
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Prasenjit Bag'
'Enrique Colacio'
_publ_section_title
;
 Octanuclear {Ln(III)8} (Ln = Gd, Tb, Dy, Ho) Macrocyclic Complexes in a
 Cyclooctadiene-like Conformation: Manifestation of Slow Relaxation of
 Magnetization in the Dy(III) Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4562
_journal_page_last               4570
_journal_paper_doi               10.1021/ic400091j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C112 H192 Ho8 N16 O48'
_chemical_formula_weight         3850.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.183(3)
_cell_length_b                   18.183(3)
_cell_length_c                   44.626(9)
_cell_measurement_reflns_used    7047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.42
_cell_volume                     14754(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            41387
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    4.318
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.718030
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             7584
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7231
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+211.9633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                5701
_reflns_number_total             7223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400091j_si_001_4.cif
_cod_data_source_block           Ho8
_cod_original_cell_volume        14755(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4334509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.23118(2) 0.18611(2) 0.099597(7) 0.028 Uani 1 1 d .
Ho2 Ho 0.188461(19) 0.39198(2) 0.096021(7) 0.027 Uani 1 1 d .
O1 O 0.0948(3) 0.4531(3) 0.03236(12) 0.037 Uani 1 1 d .
H1 H 0.0761 0.4821 0.0442 0.056 Uiso 1 1 calc R
O2 O 0.1567(3) 0.2771(3) 0.07743(11) 0.029 Uani 1 1 d .
O3 O 0.1958(3) 0.0624(3) 0.10665(11) 0.031 Uani 1 1 d .
O4 O 0.2622(3) 0.3024(3) 0.11483(12) 0.031 Uani 1 1 d .
O5 O 0.2689(3) 0.3723(3) 0.05157(12) 0.035 Uani 1 1 d D
H5 H 0.2780(19) 0.3265(7) 0.052(2) 0.052 Uiso 1 1 d D
O6 O 0.1494(3) 0.1770(3) 0.13701(11) 0.029 Uani 1 1 d .
O7 O 0.3041(3) 0.2291(4) 0.05523(13) 0.043 Uani 1 1 d .
O8 O 0.3238(3) 0.1181(3) 0.07261(13) 0.041 Uani 1 1 d .
O9 O 0.1693(3) 0.5137(3) 0.07915(12) 0.035 Uani 1 1 d .
O10 O 0.3166(3) 0.1524(3) 0.13636(12) 0.038 Uani 1 1 d .
O11 O 0.4565(14) 0.9072(12) 0.1175(5) 0.211 Uani 1 1 d DU
H11 H 0.4514 0.8655 0.1108 0.317 Uiso 1 1 calc R
O12 O 0.4625(10) 0.9133(11) 0.0503(7) 0.231 Uani 1 1 d G
H12C H 0.4171 0.9222 0.0476 0.347 Uiso 1 1 d G
H12D H 0.4730 0.8714 0.0430 0.347 Uiso 1 1 d G
N1 N 0.1164(4) 0.3901(3) 0.04761(14) 0.030 Uani 1 1 d .
N2 N 0.1210(4) 0.2010(4) 0.03820(14) 0.031 Uani 1 1 d .
N3 N 0.1555(4) 0.1466(4) 0.05580(14) 0.030 Uani 1 1 d .
N4 N 0.3191(4) 0.4431(4) 0.10173(15) 0.037 Uani 1 1 d .
C1 C 0.0594(5) 0.3253(5) 0.00518(17) 0.035 Uani 1 1 d .
H1A H 0.0076 0.3309 0.0085 0.052 Uiso 1 1 calc R
H1B H 0.0687 0.2783 -0.0038 0.052 Uiso 1 1 calc R
H1C H 0.0763 0.3635 -0.0080 0.052 Uiso 1 1 calc R
C2 C 0.0993(4) 0.3305(4) 0.03442(17) 0.030 Uani 1 1 d .
C3 C 0.1255(4) 0.2647(4) 0.05082(17) 0.030 Uani 1 1 d .
C4 C 0.1522(4) 0.0813(4) 0.04363(17) 0.032 Uani 1 1 d .
H4 H 0.1264 0.0762 0.0257 0.038 Uiso 1 1 calc R
C5 C 0.1859(4) 0.0170(4) 0.05620(17) 0.031 Uani 1 1 d .
C6 C 0.1980(5) -0.0410(5) 0.03610(18) 0.035 Uani 1 1 d .
H6 H 0.1821 -0.0360 0.0164 0.042 Uiso 1 1 calc R
C7 C 0.2327(5) -0.1054(4) 0.04458(18) 0.035 Uani 1 1 d .
C8 C 0.2487(6) -0.1663(5) 0.0227(2) 0.048 Uani 1 1 d .
H8A H 0.2180 -0.2078 0.0271 0.072 Uiso 1 1 calc R
H8B H 0.2994 -0.1804 0.0244 0.072 Uiso 1 1 calc R
H8C H 0.2389 -0.1495 0.0027 0.072 Uiso 1 1 calc R
C9 C 0.2511(5) -0.1129(5) 0.07477(18) 0.037 Uani 1 1 d .
H9 H 0.2726 -0.1566 0.0812 0.044 Uiso 1 1 calc R
C10 C 0.2386(5) -0.0578(5) 0.09543(17) 0.035 Uani 1 1 d .
C11 C 0.2065(4) 0.0094(4) 0.08642(17) 0.030 Uani 1 1 d .
C12 C 0.3205(5) 0.5081(5) 0.12226(18) 0.038 Uani 1 1 d .
H12A H 0.2830 0.5428 0.1160 0.046 Uiso 1 1 calc R
H12B H 0.3678 0.5323 0.1205 0.046 Uiso 1 1 calc R
C13 C 0.3682(4) 0.3829(5) 0.11187(18) 0.035 Uani 1 1 d .
H13A H 0.4069 0.4034 0.1243 0.043 Uiso 1 1 calc R
H13B H 0.3912 0.3605 0.0945 0.043 Uiso 1 1 calc R
C14 C 0.3278(4) 0.3237(5) 0.12955(17) 0.034 Uani 1 1 d .
H14A H 0.3594 0.2812 0.1319 0.040 Uiso 1 1 calc R
H14B H 0.3160 0.3423 0.1494 0.040 Uiso 1 1 calc R
C15 C 0.3415(5) 0.4706(5) 0.07141(18) 0.042 Uani 1 1 d .
H15A H 0.3919 0.4880 0.0724 0.050 Uiso 1 1 calc R
H15B H 0.3106 0.5120 0.0660 0.050 Uiso 1 1 calc R
C16 C 0.3357(5) 0.4125(6) 0.0475(2) 0.046 Uani 1 1 d D
H16A H 0.3359 0.4354 0.0278 0.055 Uiso 1 1 calc R
H16B H 0.3774 0.3794 0.0487 0.055 Uiso 1 1 calc R
C17 C 0.1172(5) 0.2435(5) 0.15019(19) 0.040 Uani 1 1 d .
H17A H 0.0728 0.2308 0.1606 0.059 Uiso 1 1 calc R
H17B H 0.1061 0.2781 0.1346 0.059 Uiso 1 1 calc R
H17C H 0.1515 0.2650 0.1640 0.059 Uiso 1 1 calc R
C18 C 0.3350(6) 0.1668(6) 0.0531(2) 0.055 Uani 1 1 d .
C19 C 0.3849(6) 0.1481(6) 0.0272(2) 0.055 Uani 1 1 d .
C20 C 0.3957(6) 0.2100(6) 0.0068(2) 0.055 Uani 1 1 d .
H20A H 0.3488 0.2275 0.0000 0.083 Uiso 1 1 calc R
H20B H 0.4245 0.1944 -0.0100 0.083 Uiso 1 1 calc R
H20C H 0.4209 0.2488 0.0172 0.083 Uiso 1 1 calc R
C21 C 0.3564(10) 0.0786(10) 0.0114(4) 0.121 Uani 1 1 d U
H21A H 0.3166 0.0915 -0.0018 0.181 Uiso 1 1 calc R
H21B H 0.3393 0.0441 0.0261 0.181 Uiso 1 1 calc R
H21C H 0.3955 0.0569 -0.0001 0.181 Uiso 1 1 calc R
C22 C 0.4609(8) 0.1254(11) 0.0402(4) 0.122 Uani 1 1 d .
H22A H 0.4954 0.1189 0.0241 0.183 Uiso 1 1 calc R
H22B H 0.4560 0.0802 0.0511 0.183 Uiso 1 1 calc R
H22C H 0.4783 0.1633 0.0534 0.183 Uiso 1 1 calc R
C23 C 0.1354(5) 0.5689(5) 0.08962(18) 0.035 Uani 1 1 d .
C24 C 0.1392(8) 0.6410(8) 0.0729(3) 0.095 Uani 1 1 d D
C25 C 0.1484(8) 0.6336(8) 0.0398(3) 0.095 Uani 1 1 d DU
H25A H 0.1064 0.6087 0.0316 0.142 Uiso 1 1 calc R
H25B H 0.1920 0.6057 0.0356 0.142 Uiso 1 1 calc R
H25C H 0.1526 0.6815 0.0309 0.142 Uiso 1 1 calc R
C26 C 0.0949(8) 0.7021(8) 0.0864(4) 0.095 Uani 1 1 d DU
H26A H 0.1085 0.7479 0.0773 0.142 Uiso 1 1 calc R
H26B H 0.1042 0.7045 0.1076 0.142 Uiso 1 1 calc R
H26C H 0.0436 0.6931 0.0831 0.142 Uiso 1 1 calc R
C27 C 0.2146(10) 0.6717(12) 0.0827(6) 0.159 Uani 1 1 d DU
H27A H 0.2513 0.6575 0.0684 0.238 Uiso 1 1 calc R
H27B H 0.2273 0.6523 0.1020 0.238 Uiso 1 1 calc R
H27C H 0.2122 0.7244 0.0838 0.238 Uiso 1 1 calc R
C28 C 0.442(2) 0.9616(19) 0.0934(7) 0.288 Uani 1 1 d DU
H28A H 0.4164 1.0032 0.1016 0.432 Uiso 1 1 calc R
H28B H 0.4122 0.9393 0.0781 0.432 Uiso 1 1 calc R
H28C H 0.4877 0.9775 0.0848 0.432 Uiso 1 1 calc R
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'
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'
Ho Ho -0.2175 4.6783 '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 O4 90.62(19) . .
O6 Ho1 O10 84.2(2) . .
O4 Ho1 O10 82.55(19) . .
O6 Ho1 O2 89.05(18) . .
O4 Ho1 O2 67.56(18) . .
O10 Ho1 O2 149.28(19) . .
O6 Ho1 O3 69.47(18) . .
O4 Ho1 O3 155.06(18) . .
O10 Ho1 O3 80.66(19) . .
O2 Ho1 O3 124.64(18) . .
O6 Ho1 O8 142.9(2) . .
O4 Ho1 O8 116.7(2) . .
O10 Ho1 O8 75.7(2) . .
O2 Ho1 O8 123.50(19) . .
O3 Ho1 O8 76.6(2) . .
O6 Ho1 N3 101.3(2) . .
O4 Ho1 N3 129.3(2) . .
O10 Ho1 N3 147.1(2) . .
O2 Ho1 N3 63.6(2) . .
O3 Ho1 N3 71.3(2) . .
O8 Ho1 N3 81.2(2) . .
O6 Ho1 O7 164.07(19) . .
O4 Ho1 O7 79.4(2) . .
O10 Ho1 O7 106.5(2) . .
O2 Ho1 O7 75.71(19) . .
O3 Ho1 O7 123.14(19) . .
O8 Ho1 O7 52.9(2) . .
N3 Ho1 O7 76.3(2) . .
O6 Ho1 C18 168.6(3) . .
O4 Ho1 C18 99.7(3) . .
O10 Ho1 C18 92.2(3) . .
O2 Ho1 C18 99.4(3) . .
O3 Ho1 C18 99.3(3) . .
O8 Ho1 C18 26.3(3) . .
N3 Ho1 C18 76.0(3) . .
O7 Ho1 C18 26.7(3) . .
O6 Ho1 Ho2 34.34(13) . 15
O4 Ho1 Ho2 118.62(13) . 15
O10 Ho1 Ho2 70.75(15) . 15
O2 Ho1 Ho2 117.00(13) . 15
O3 Ho1 Ho2 37.68(12) . 15
O8 Ho1 Ho2 108.68(15) . 15
N3 Ho1 Ho2 95.50(15) . 15
O7 Ho1 Ho2 160.37(15) . 15
C18 Ho1 Ho2 134.3(2) . 15
O6 Ho1 Ho2 88.21(13) . .
O4 Ho1 Ho2 32.83(13) . .
O10 Ho1 Ho2 114.85(15) . .
O2 Ho1 Ho2 34.79(12) . .
O3 Ho1 Ho2 151.93(13) . .
O8 Ho1 Ho2 128.50(15) . .
N3 Ho1 Ho2 97.86(15) . .
O7 Ho1 Ho2 76.65(14) . .
C18 Ho1 Ho2 103.1(2) . .
Ho2 Ho1 Ho2 122.551(13) 15 .
O6 Ho2 O4 118.22(19) 12_666 .
O6 Ho2 O2 86.67(19) 12_666 .
O4 Ho2 O2 68.50(18) . .
O6 Ho2 O3 70.16(18) 12_666 12_666
O4 Ho2 O3 88.30(19) . 12_666
O2 Ho2 O3 134.50(18) . 12_666
O6 Ho2 O9 85.0(2) 12_666 .
O4 Ho2 O9 151.20(19) . .
O2 Ho2 O9 133.82(18) . .
O3 Ho2 O9 83.94(19) 12_666 .
O6 Ho2 O5 146.08(18) 12_666 .
O4 Ho2 O5 81.04(19) . .
O2 Ho2 O5 74.44(18) . .
O3 Ho2 O5 141.95(18) 12_666 .
O9 Ho2 O5 88.14(19) . .
O6 Ho2 N1 78.66(19) 12_666 .
O4 Ho2 N1 127.8(2) . .
O2 Ho2 N1 63.44(19) . .
O3 Ho2 N1 141.1(2) 12_666 .
O9 Ho2 N1 70.38(19) . .
O5 Ho2 N1 67.77(19) . .
O6 Ho2 N4 144.5(2) 12_666 .
O4 Ho2 N4 71.1(2) . .
O2 Ho2 N4 126.3(2) . .
O3 Ho2 N4 76.4(2) 12_666 .
O9 Ho2 N4 80.1(2) . .
O5 Ho2 N4 65.63(19) . .
N1 Ho2 N4 124.8(2) . .
O6 Ho2 Ho1 34.44(13) 12_666 12_666
O4 Ho2 Ho1 115.74(13) . 12_666
O2 Ho2 Ho1 118.51(13) . 12_666
O3 Ho2 Ho1 38.29(13) 12_666 12_666
O9 Ho2 Ho1 73.02(14) . 12_666
O5 Ho2 Ho1 161.16(14) . 12_666
N1 Ho2 Ho1 104.45(15) . 12_666
N4 Ho2 Ho1 110.11(16) . 12_666
O6 Ho2 Ho1 103.63(13) 12_666 .
O4 Ho2 Ho1 33.18(13) . .
O2 Ho2 Ho1 35.40(13) . .
O3 Ho2 Ho1 112.01(13) 12_666 .
O9 Ho2 Ho1 163.58(13) . .
O5 Ho2 Ho1 76.89(13) . .
N1 Ho2 Ho1 97.32(14) . .
N4 Ho2 Ho1 99.34(17) . .
Ho1 Ho2 Ho1 121.767(13) 12_666 .
C3 O2 Ho2 125.1(5) . .
C3 O2 Ho1 120.0(5) . .
Ho2 O2 Ho1 109.8(2) . .
C11 O3 Ho2 132.0(5) . 15
C11 O3 Ho1 123.9(5) . .
Ho2 O3 Ho1 104.0(2) 15 .
C14 O4 Ho2 118.2(5) . .
C14 O4 Ho1 126.7(5) . .
Ho2 O4 Ho1 114.0(2) . .
C16 O5 Ho2 121.8(5) . .
C17 O6 Ho2 127.9(4) . 15
C17 O6 Ho1 120.2(4) . .
Ho2 O6 Ho1 111.2(2) 15 .
C18 O7 Ho1 90.8(6) . .
C18 O8 Ho1 95.6(6) . .
C23 O9 Ho2 134.1(5) . .
C23 O10 Ho1 138.9(5) 15 .
C2 N1 O1 114.0(6) . .
C2 N1 Ho2 122.3(5) . .
O1 N1 Ho2 123.6(4) . .
C3 N2 N3 111.0(6) . .
C4 N3 N2 112.7(6) . .
C4 N3 Ho1 127.7(5) . .
N2 N3 Ho1 118.7(5) . .
C13 N4 C12 112.7(6) . .
C13 N4 C15 111.0(7) . .
C12 N4 C15 106.5(6) . .
C13 N4 Ho2 108.7(5) . .
C12 N4 Ho2 111.3(5) . .
C15 N4 Ho2 106.5(5) . .
N1 C2 C3 112.4(7) . .
N1 C2 C1 125.1(7) . .
C3 C2 C1 122.5(7) . .
N2 C3 O2 124.5(7) . .
N2 C3 C2 119.3(7) . .
O2 C3 C2 116.1(7) . .
N3 C4 C5 123.9(7) . .
C6 C5 C11 119.8(7) . .
C6 C5 C4 115.5(7) . .
C11 C5 C4 124.7(7) . .
C7 C6 C5 122.2(7) . .
C6 C7 C9 117.2(7) . .
C6 C7 C8 122.3(8) . .
C9 C7 C8 120.5(8) . .
C10 C9 C7 122.3(8) . .
C9 C10 C11 120.4(7) . .
C9 C10 C12 119.3(7) . 15
C11 C10 C12 120.3(7) . 15
O3 C11 C5 122.6(7) . .
O3 C11 C10 119.5(7) . .
C5 C11 C10 117.9(7) . .
N4 C12 C10 113.4(7) . 12_666
N4 C13 C14 112.8(7) . .
O4 C14 C13 111.0(6) . .
N4 C15 C16 112.8(7) . .
O5 C16 C15 109.1(7) . .
O8 C18 O7 120.4(9) . .
O8 C18 C19 118.0(9) . .
O7 C18 C19 121.6(9) . .
O8 C18 Ho1 58.2(5) . .
O7 C18 Ho1 62.5(5) . .
C19 C18 Ho1 172.8(8) . .
C20 C19 C18 112.6(9) . .
C20 C19 C21 113.3(11) . .
C18 C19 C21 109.5(11) . .
C20 C19 C22 108.5(11) . .
C18 C19 C22 107.9(10) . .
C21 C19 C22 104.7(13) . .
O9 C23 O10 123.1(7) . 12_666
O9 C23 C24 119.0(8) . .
O10 C23 C24 118.0(8) 12_666 .
C25 C24 C26 121.6(13) . .
C25 C24 C23 114.5(11) . .
C26 C24 C23 114.9(11) . .
C25 C24 C27 102.3(14) . .
C26 C24 C27 95.6(13) . .
C23 C24 C27 102.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O6 2.242(5) .
Ho1 O4 2.292(5) .
Ho1 O10 2.341(5) .
Ho1 O2 2.356(5) .
Ho1 O3 2.360(5) .
Ho1 O8 2.412(6) .
Ho1 N3 2.496(6) .
Ho1 O7 2.508(6) .
Ho1 C18 2.826(10) .
Ho1 Ho2 3.6947(7) 15
Ho1 Ho2 3.8265(8) .
Ho2 O6 2.236(5) 12_666
Ho2 O4 2.271(5) .
Ho2 O2 2.321(5) .
Ho2 O3 2.328(5) 12_666
Ho2 O9 2.363(6) .
Ho2 O5 2.490(6) .
Ho2 N1 2.527(6) .
Ho2 N4 2.563(7) .
Ho2 Ho1 3.6946(7) 12_666
O1 N1 1.389(8) .
O2 C3 1.335(9) .
O3 C11 1.335(9) .
O3 Ho2 2.328(5) 15
O4 C14 1.415(9) .
O5 C16 1.430(10) .
O6 C17 1.467(10) .
O6 Ho2 2.236(5) 15
O7 C18 1.269(12) .
O8 C18 1.258(12) .
O9 C23 1.269(10) .
O10 C23 1.274(10) 15
O11 C28 1.486(10) .
N1 C2 1.272(10) .
N2 C3 1.291(10) .
N2 N3 1.409(9) .
N3 C4 1.308(10) .
N4 C13 1.484(11) .
N4 C12 1.496(11) .
N4 C15 1.499(10) .
C1 C2 1.496(10) .
C2 C3 1.480(11) .
C4 C5 1.433(11) .
C5 C6 1.402(11) .
C5 C11 1.407(11) .
C6 C7 1.384(12) .
C7 C9 1.395(12) .
C7 C8 1.504(11) .
C9 C10 1.381(11) .
C10 C11 1.413(11) .
C10 C12 1.503(11) 15
C12 C10 1.503(11) 12_666
C13 C14 1.524(11) .
C15 C16 1.507(12) .
C18 C19 1.511(14) .
C19 C20 1.458(14) .
C19 C21 1.54(2) .
C19 C22 1.555(17) .
C23 O10 1.274(10) 12_666
C23 C24 1.509(16) .
C24 C25 1.495(9) .
C24 C26 1.499(9) .
C24 C27 1.542(10) .
