#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316441.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_4316441
loop_
_publ_author_name
'Ghulam Abbas'
'Yanhua Lan'
'George E. Kostakis'
'Wolfgang Wernsdorfer'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
Annie K. Powell
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_phone       '+49 721 608 2135'
_publ_section_title
;
 Series of Isostructural Planar Lanthanide Complexes
 [LnIII4(μ3-OH)2(mdeaH)2(piv)8] with Single Molecule Magnet Behavior for
 the Dy4 Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8067
_journal_page_last               8072
_journal_paper_doi               10.1021/ic1011605
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C50 H98 Ho4 N2 O22'
_chemical_formula_weight         1739.02
_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
_cell_angle_alpha                109.529(1)
_cell_angle_beta                 98.669(1)
_cell_angle_gamma                102.859(1)
_cell_formula_units_Z            1
_cell_length_a                   11.5997(9)
_cell_length_b                   12.4766(10)
_cell_length_c                   12.7131(10)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.18
_cell_volume                     1639.0(2)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11391
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    4.844
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker AXS Inc., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6537
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0483
_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)+(0.0540P)²+2.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                4724
_reflns_number_total             6537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011605_si_002_3.cif
_cod_data_source_block           ga16
_cod_database_code               4316441
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.39798(3) 0.33430(3) 0.39495(3) 0.02343(12) Uani 1 1 d . . .
Ho2 Ho 0.72700(3) 0.41977(3) 0.43858(3) 0.02300(12) Uani 1 1 d . . .
O1 O 0.5647(4) 0.4988(5) 0.4243(5) 0.0224(12) Uani 1 1 d . . .
H1 H 0.5569 0.5243 0.3575 0.027 Uiso 1 1 calc R . .
N1 N 0.7472(6) 0.2118(7) 0.4030(6) 0.0344(18) Uani 1 1 d . . .
C1 C 0.7052(8) 0.1860(9) 0.4997(9) 0.038(2) Uani 1 1 d . . .
H1A H 0.7616 0.2420 0.5742 0.046 Uiso 1 1 calc R . .
H1B H 0.7039 0.1041 0.4918 0.046 Uiso 1 1 calc R . .
C2 C 0.5789(8) 0.1996(8) 0.4959(9) 0.037(2) Uani 1 1 d . . .
H2A H 0.5186 0.1275 0.4359 0.044 Uiso 1 1 calc R . .
H2B H 0.5596 0.2078 0.5709 0.044 Uiso 1 1 calc R . .
O2 O 0.5704(5) 0.3016(5) 0.4713(5) 0.0273(13) Uani 1 1 d . . .
C3 C 0.8779(8) 0.2164(9) 0.4135(9) 0.044(3) Uani 1 1 d . . .
H3A H 0.8853 0.1346 0.3872 0.053 Uiso 1 1 calc R . .
H3B H 0.9237 0.2590 0.4951 0.053 Uiso 1 1 calc R . .
C4 C 0.9315(8) 0.2803(9) 0.3409(8) 0.037(2) Uani 1 1 d . . .
H4A H 1.0200 0.2893 0.3519 0.045 Uiso 1 1 calc R . .
H4B H 0.8910 0.2350 0.2582 0.045 Uiso 1 1 calc R . .
O3 O 0.9100(5) 0.3970(6) 0.3801(6) 0.0352(16) Uani 1 1 d . . .
H3 H 0.966(9) 0.446(9) 0.374(8) 0.042 Uiso 1 1 d . . .
C5 C 0.6722(10) 0.1179(9) 0.2945(9) 0.050(3) Uani 1 1 d . . .
H5A H 0.6870 0.0422 0.2892 0.076 Uiso 1 1 calc R . .
H5B H 0.6935 0.1374 0.2300 0.076 Uiso 1 1 calc R . .
H5C H 0.5859 0.1112 0.2915 0.076 Uiso 1 1 calc R . .
O4 O 0.7142(5) 0.5399(5) 0.6386(5) 0.0264(13) Uani 1 1 d . . .
O5 O 0.8661(5) 0.4652(5) 0.6216(5) 0.0281(14) Uani 1 1 d . . .
C6 C 0.8031(7) 0.5138(7) 0.6846(7) 0.0238(18) Uani 1 1 d . A .
C7 C 0.8290(7) 0.5328(7) 0.8108(7) 0.033(2) Uani 1 1 d D . .
C8A C 0.9611(12) 0.6202(13) 0.8679(12) 0.062(5) Uani 0.71 1 d PD A 1
H8A1 H 0.9821 0.6343 0.9500 0.094 Uiso 0.71 1 calc PR A 1
H8A2 H 0.9647 0.6958 0.8589 0.094 Uiso 0.71 1 calc PR A 1
H8A3 H 1.0192 0.5851 0.8305 0.094 Uiso 0.71 1 calc PR A 1
C9A C 0.8317(12) 0.4158(11) 0.8234(12) 0.042(4) Uani 0.71 1 d PD A 1
H9A1 H 0.8493 0.4283 0.9051 0.063 Uiso 0.71 1 calc PR A 1
H9A2 H 0.8953 0.3879 0.7895 0.063 Uiso 0.71 1 calc PR A 1
H9A3 H 0.7523 0.3562 0.7835 0.063 Uiso 0.71 1 calc PR A 1
C10A C 0.7407(14) 0.5855(15) 0.8731(12) 0.073(6) Uani 0.71 1 d PD A 1
H10A H 0.7625 0.5952 0.9540 0.109 Uiso 0.71 1 calc PR A 1
H10B H 0.6576 0.5321 0.8369 0.109 Uiso 0.71 1 calc PR A 1
H10C H 0.7451 0.6632 0.8687 0.109 Uiso 0.71 1 calc PR A 1
C8B C 0.863(3) 0.6640(15) 0.884(3) 0.051(9) Uiso 0.29 1 d PD A 2
H8B1 H 0.8037 0.6988 0.8552 0.077 Uiso 0.29 1 calc PR A 2
H8B2 H 0.9445 0.7037 0.8809 0.077 Uiso 0.29 1 calc PR A 2
H8B3 H 0.8625 0.6745 0.9641 0.077 Uiso 0.29 1 calc PR A 2
C9B C 0.921(3) 0.473(3) 0.843(4) 0.087(16) Uiso 0.29 1 d PD A 2
H9B1 H 0.8919 0.3882 0.7955 0.131 Uiso 0.29 1 calc PR A 2
H9B2 H 0.9309 0.4849 0.9245 0.131 Uiso 0.29 1 calc PR A 2
H9B3 H 0.9992 0.5087 0.8305 0.131 Uiso 0.29 1 calc PR A 2
C10B C 0.702(2) 0.470(3) 0.821(4) 0.080(14) Uiso 0.29 1 d PD A 2
H10D H 0.6775 0.3855 0.7704 0.120 Uiso 0.29 1 calc PR A 2
H10E H 0.6418 0.5070 0.7976 0.120 Uiso 0.29 1 calc PR A 2
H10F H 0.7062 0.4774 0.9006 0.120 Uiso 0.29 1 calc PR A 2
O6 O 0.7112(6) 0.7287(6) 0.4867(6) 0.0408(16) Uani 1 1 d . . .
O7 O 0.8199(5) 0.6009(6) 0.4356(5) 0.0326(14) Uani 1 1 d . . .
C11 C 0.7773(8) 0.6830(8) 0.4263(8) 0.031(2) Uani 1 1 d . B .
C12 C 0.8018(8) 0.7312(8) 0.3338(8) 0.042(2) Uani 1 1 d D . .
C13A C 0.8783(17) 0.8617(13) 0.4015(17) 0.057(6) Uiso 0.53 1 d PD B 1
H13A H 0.8983 0.8993 0.3476 0.086 Uiso 0.53 1 calc PR B 1
H13B H 0.9537 0.8647 0.4505 0.086 Uiso 0.53 1 calc PR B 1
H13C H 0.8315 0.9041 0.4497 0.086 Uiso 0.53 1 calc PR B 1
C14A C 0.6864(17) 0.731(2) 0.2583(19) 0.081(9) Uiso 0.53 1 d PD B 1
H14A H 0.7082 0.7632 0.2009 0.121 Uiso 0.53 1 calc PR B 1
H14B H 0.6447 0.7810 0.3064 0.121 Uiso 0.53 1 calc PR B 1
H14C H 0.6321 0.6498 0.2192 0.121 Uiso 0.53 1 calc PR B 1
C15A C 0.8722(17) 0.6644(19) 0.2585(17) 0.038(6) Uiso 0.53 1 d PD B 1
H15A H 0.8869 0.6981 0.2005 0.057 Uiso 0.53 1 calc PR B 1
H15B H 0.8250 0.5804 0.2199 0.057 Uiso 0.53 1 calc PR B 1
H15C H 0.9505 0.6715 0.3060 0.057 Uiso 0.53 1 calc PR B 1
C13B C 0.825(2) 0.8645(13) 0.372(2) 0.064(8) Uiso 0.47 1 d PD B 2
H13D H 0.8408 0.8890 0.3089 0.096 Uiso 0.47 1 calc PR B 2
H13E H 0.8966 0.9050 0.4381 0.096 Uiso 0.47 1 calc PR B 2
H13F H 0.7539 0.8859 0.3950 0.096 Uiso 0.47 1 calc PR B 2
C14B C 0.6765(16) 0.672(2) 0.245(2) 0.081(10) Uiso 0.47 1 d PD B 2
H14D H 0.6578 0.5852 0.2185 0.121 Uiso 0.47 1 calc PR B 2
H14E H 0.6794 0.6957 0.1791 0.121 Uiso 0.47 1 calc PR B 2
H14F H 0.6130 0.6973 0.2810 0.121 Uiso 0.47 1 calc PR B 2
C15B C 0.8984(19) 0.692(2) 0.276(2) 0.061(10) Uiso 0.47 1 d PD B 2
H15D H 0.8817 0.6058 0.2519 0.092 Uiso 0.47 1 calc PR B 2
H15E H 0.9788 0.7321 0.3296 0.092 Uiso 0.47 1 calc PR B 2
H15F H 0.8971 0.7130 0.2078 0.092 Uiso 0.47 1 calc PR B 2
O8 O 0.4521(5) 0.2948(6) 0.2165(5) 0.0353(15) Uani 1 1 d . . .
O9 O 0.6524(5) 0.3412(6) 0.2446(5) 0.0352(15) Uani 1 1 d . . .
C16 C 0.5468(8) 0.3012(8) 0.1802(8) 0.032(2) Uani 1 1 d . C .
C17 C 0.5336(8) 0.2559(8) 0.0488(8) 0.040(2) Uani 1 1 d D . .
C18A C 0.6424(15) 0.2137(16) 0.0197(18) 0.069(6) Uiso 0.61 1 d PD C 1
H18A H 0.7179 0.2776 0.0638 0.103 Uiso 0.61 1 calc PR C 1
H18B H 0.6369 0.1920 -0.0628 0.103 Uiso 0.61 1 calc PR C 1
H18C H 0.6423 0.1442 0.0395 0.103 Uiso 0.61 1 calc PR C 1
C19A C 0.5400(15) 0.3691(12) 0.0212(16) 0.046(4) Uiso 0.61 1 d PD C 1
H19A H 0.6186 0.4290 0.0638 0.069 Uiso 0.61 1 calc PR C 1
H19B H 0.4737 0.4011 0.0440 0.069 Uiso 0.61 1 calc PR C 1
H19C H 0.5316 0.3485 -0.0616 0.069 Uiso 0.61 1 calc PR C 1
C20A C 0.4137(13) 0.1608(15) -0.0177(19) 0.067(7) Uiso 0.61 1 d PD C 1
H20A H 0.3461 0.1906 0.0047 0.100 Uiso 0.61 1 calc PR C 1
H20B H 0.4120 0.0897 -0.0003 0.100 Uiso 0.61 1 calc PR C 1
H20C H 0.4055 0.1406 -0.1004 0.100 Uiso 0.61 1 calc PR C 1
C18B C 0.598(2) 0.159(2) 0.015(3) 0.080(11) Uiso 0.39 1 d PD C 2
H18D H 0.5613 0.0944 0.0383 0.121 Uiso 0.39 1 calc PR C 2
H18E H 0.6847 0.1931 0.0547 0.121 Uiso 0.39 1 calc PR C 2
H18F H 0.5887 0.1284 -0.0681 0.121 Uiso 0.39 1 calc PR C 2
C19B C 0.586(2) 0.358(2) 0.015(3) 0.077(12) Uiso 0.39 1 d PD C 2
H19D H 0.5437 0.4187 0.0385 0.116 Uiso 0.39 1 calc PR C 2
H19E H 0.5755 0.3290 -0.0687 0.116 Uiso 0.39 1 calc PR C 2
H19F H 0.6732 0.3931 0.0531 0.116 Uiso 0.39 1 calc PR C 2
C20B C 0.3960(14) 0.197(2) -0.016(3) 0.050(8) Uiso 0.39 1 d PD C 2
H20D H 0.3620 0.1300 0.0050 0.076 Uiso 0.39 1 calc PR C 2
H20E H 0.3887 0.1676 -0.0996 0.076 Uiso 0.39 1 calc PR C 2
H20F H 0.3512 0.2555 0.0045 0.076 Uiso 0.39 1 calc PR C 2
O10 O 0.3439(5) 0.1226(5) 0.3092(5) 0.0328(14) Uani 1 1 d . . .
O11 O 0.2063(5) 0.2076(6) 0.2664(6) 0.0426(17) Uani 1 1 d . . .
C21 C 0.2374(8) 0.1156(9) 0.2584(9) 0.037(2) Uani 1 1 d . . .
C22 C 0.1471(8) -0.0070(8) 0.1873(8) 0.038(2) Uani 1 1 d . . .
C23 C 0.1799(11) -0.1032(9) 0.2234(10) 0.060(3) Uani 1 1 d . . .
H23A H 0.1762 -0.0867 0.3036 0.090 Uiso 1 1 calc R . .
H23B H 0.2627 -0.1041 0.2161 0.090 Uiso 1 1 calc R . .
H23C H 0.1221 -0.1808 0.1737 0.090 Uiso 1 1 calc R . .
C24 C 0.0183(9) -0.0036(10) 0.1990(10) 0.056(3) Uani 1 1 d . . .
H24A H 0.0141 0.0115 0.2789 0.085 Uiso 1 1 calc R . .
H24B H -0.0407 -0.0800 0.1481 0.085 Uiso 1 1 calc R . .
H24C H -0.0009 0.0601 0.1775 0.085 Uiso 1 1 calc R . .
C25 C 0.1528(10) -0.0307(9) 0.0619(9) 0.054(3) Uani 1 1 d . . .
H25A H 0.2353 -0.0321 0.0541 0.080 Uiso 1 1 calc R . .
H25B H 0.1324 0.0324 0.0403 0.080 Uiso 1 1 calc R . .
H25C H 0.0943 -0.1076 0.0114 0.080 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
_geom_angle_publ_flag
O2 Ho1 O6 93.5(2) . 2_666 ?
O2 Ho1 O4 152.2(2) . 2_666 ?
O6 Ho1 O4 97.3(2) 2_666 2_666 ?
O2 Ho1 O1 72.18(19) . . ?
O6 Ho1 O1 134.9(2) 2_666 . ?
O4 Ho1 O1 82.14(18) 2_666 . ?
O2 Ho1 O8 90.3(2) . . ?
O6 Ho1 O8 150.1(2) 2_666 . ?
O4 Ho1 O8 92.8(2) 2_666 . ?
O1 Ho1 O8 74.2(2) . . ?
O2 Ho1 O10 79.2(2) . . ?
O6 Ho1 O10 75.9(2) 2_666 . ?
O4 Ho1 O10 128.22(19) 2_666 . ?
O1 Ho1 O10 137.91(19) . . ?
O8 Ho1 O10 75.8(2) . . ?
O2 Ho1 O11 134.1(2) . . ?
O6 Ho1 O11 76.2(2) 2_666 . ?
O4 Ho1 O11 73.5(2) 2_666 . ?
O1 Ho1 O11 143.3(2) . . ?
O8 Ho1 O11 79.9(2) . . ?
O10 Ho1 O11 54.9(2) . . ?
O2 Ho1 O1 87.49(19) . 2_666 ?
O6 Ho1 O1 71.1(2) 2_666 2_666 ?
O4 Ho1 O1 72.21(18) 2_666 2_666 ?
O1 Ho1 O1 65.9(2) . 2_666 ?
O8 Ho1 O1 138.7(2) . 2_666 ?
O10 Ho1 O1 143.43(19) . 2_666 ?
O11 Ho1 O1 128.3(2) . 2_666 ?
O2 Ho2 O9 94.4(2) . . ?
O2 Ho2 O7 149.3(2) . . ?
O9 Ho2 O7 91.5(2) . . ?
O2 Ho2 O1 73.23(19) . . ?
O9 Ho2 O1 80.0(2) . . ?
O7 Ho2 O1 78.23(19) . . ?
O2 Ho2 O3 135.0(2) . . ?
O9 Ho2 O3 80.5(2) . . ?
O7 Ho2 O3 75.6(2) . . ?
O1 Ho2 O3 146.7(2) . . ?
O2 Ho2 O5 94.55(19) . . ?
O9 Ho2 O5 157.3(2) . . ?
O7 Ho2 O5 91.4(2) . . ?
O1 Ho2 O5 122.63(19) . . ?
O3 Ho2 O5 78.5(2) . . ?
O2 Ho2 O4 75.5(2) . . ?
O9 Ho2 O4 150.73(19) . . ?
O7 Ho2 O4 84.8(2) . . ?
O1 Ho2 O4 70.84(18) . . ?
O3 Ho2 O4 126.0(2) . . ?
O5 Ho2 O4 51.96(18) . . ?
O2 Ho2 N1 67.1(2) . . ?
O9 Ho2 N1 82.6(2) . . ?
O7 Ho2 N1 143.6(2) . . ?
O1 Ho2 N1 135.0(2) . . ?
O3 Ho2 N1 67.9(2) . . ?
O5 Ho2 N1 81.8(2) . . ?
O4 Ho2 N1 116.8(2) . . ?
Ho2 O1 Ho1 101.4(2) . . ?
Ho2 O1 Ho1 106.8(2) . 2_666 ?
Ho1 O1 Ho1 114.1(2) . 2_666 ?
Ho2 O1 H1 111.4 . . ?
Ho1 O1 H1 111.4 . . ?
Ho1 O1 H1 111.4 2_666 . ?
C5 N1 C3 110.2(8) . . ?
C5 N1 C1 108.5(7) . . ?
C3 N1 C1 109.9(7) . . ?
C5 N1 Ho2 116.0(6) . . ?
C3 N1 Ho2 109.1(5) . . ?
C1 N1 Ho2 102.8(5) . . ?
N1 C1 C2 108.3(7) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O2 C2 C1 110.7(7) . . ?
O2 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 O2 Ho2 123.0(5) . . ?
C2 O2 Ho1 126.8(5) . . ?
Ho2 O2 Ho1 106.6(2) . . ?
N1 C3 C4 109.8(7) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O3 C4 C3 106.2(7) . . ?
O3 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O3 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C4 O3 Ho2 120.8(5) . . ?
C4 O3 H3 109(7) . . ?
Ho2 O3 H3 130(7) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O4 Ho1 156.3(5) . 2_666 ?
C6 O4 Ho2 91.6(5) . . ?
Ho1 O4 Ho2 102.80(19) 2_666 . ?
C6 O5 Ho2 96.3(5) . . ?
O5 C6 O4 118.7(7) . . ?
O5 C6 C7 120.1(7) . . ?
O4 C6 C7 121.1(7) . . ?
C9B C7 C8B 113.3(13) . . ?
C9B C7 C6 112.8(19) . . ?
C8B C7 C6 110.0(14) . . ?
C6 C7 C10A 113.8(8) . . ?
C6 C7 C9A 109.5(8) . . ?
C10A C7 C9A 111.0(8) . . ?
C9B C7 C10B 109.5(13) . . ?
C8B C7 C10B 109.0(12) . . ?
C6 C7 C10B 101.5(17) . . ?
C6 C7 C8A 106.7(8) . . ?
C10A C7 C8A 109.0(9) . . ?
C9A C7 C8A 106.5(8) . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C11 O6 Ho1 131.6(6) . 2_666 ?
C11 O7 Ho2 131.2(5) . . ?
O6 C11 O7 125.1(9) . . ?
O6 C11 C12 115.0(8) . . ?
O7 C11 C12 119.8(8) . . ?
C15B C12 C13B 110.8(11) . . ?
C15A C12 C11 111.7(11) . . ?
C15B C12 C11 114.6(14) . . ?
C13B C12 C11 114.1(12) . . ?
C15A C12 C14A 109.4(10) . . ?
C11 C12 C14A 113.4(13) . . ?
C15A C12 C13A 110.3(10) . . ?
C11 C12 C13A 104.4(10) . . ?
C14A C12 C13A 107.4(10) . . ?
C15B C12 C14B 108.5(11) . . ?
C13B C12 C14B 107.2(11) . . ?
C11 C12 C14B 100.7(13) . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16 O8 Ho1 138.3(6) . . ?
C16 O9 Ho2 133.6(6) . . ?
O8 C16 O9 123.6(8) . . ?
O8 C16 C17 118.5(8) . . ?
O9 C16 C17 117.8(8) . . ?
C20A C17 C18A 111.9(10) . . ?
C19B C17 C18B 111.7(12) . . ?
C19B C17 C16 110.0(16) . . ?
C20A C17 C16 112.3(11) . . ?
C18A C17 C16 110.1(10) . . ?
C18B C17 C16 108.6(15) . . ?
C20A C17 C19A 110.6(9) . . ?
C18A C17 C19A 107.9(9) . . ?
C16 C17 C19A 103.6(9) . . ?
C19B C17 C20B 109.4(11) . . ?
C18B C17 C20B 107.0(11) . . ?
C16 C17 C20B 110.1(13) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C21 O10 Ho1 92.0(5) . . ?
C21 O11 Ho1 92.2(5) . . ?
O11 C21 O10 120.9(9) . . ?
O11 C21 C22 120.1(8) . . ?
O10 C21 C22 119.0(8) . . ?
O11 C21 Ho1 60.6(5) . . ?
O10 C21 Ho1 60.3(5) . . ?
C22 C21 Ho1 177.4(7) . . ?
C23 C22 C21 112.0(8) . . ?
C23 C22 C24 110.3(9) . . ?
C21 C22 C24 109.3(8) . . ?
C23 C22 C25 110.4(9) . . ?
C21 C22 C25 105.6(8) . . ?
C24 C22 C25 109.1(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.270(5) . ?
Ho1 O6 2.326(6) 2_666 ?
Ho1 O4 2.350(5) 2_666 ?
Ho1 O1 2.366(5) . ?
Ho1 O8 2.367(6) . ?
Ho1 O10 2.385(6) . ?
Ho1 O11 2.393(6) . ?
Ho1 O1 2.430(5) 2_666 ?
Ho2 O2 2.257(5) . ?
Ho2 O9 2.270(6) . ?
Ho2 O7 2.293(6) . ?
Ho2 O1 2.323(5) . ?
Ho2 O3 2.396(6) . ?
Ho2 O5 2.433(5) . ?
Ho2 O4 2.530(6) . ?
Ho2 N1 2.551(8) . ?
O1 Ho1 2.430(5) 2_666 ?
O1 H1 1.0000 . ?
N1 C5 1.461(12) . ?
N1 C3 1.489(11) . ?
N1 C1 1.493(11) . ?
C1 C2 1.507(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.428(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.464(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O3 H3 0.82(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O4 C6 1.267(9) . ?
O4 Ho1 2.350(5) 2_666 ?
O5 C6 1.262(10) . ?
C6 C7 1.514(11) . ?
C7 C9B 1.508(15) . ?
C7 C8B 1.512(15) . ?
C7 C10A 1.517(11) . ?
C7 C9A 1.527(11) . ?
C7 C10B 1.553(15) . ?
C7 C8A 1.568(12) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
O6 C11 1.256(10) . ?
O6 Ho1 2.326(6) 2_666 ?
O7 C11 1.263(10) . ?
C11 C12 1.525(13) . ?
C12 C15A 1.511(13) . ?
C12 C15B 1.514(14) . ?
C12 C13B 1.515(14) . ?
C12 C14A 1.526(14) . ?
C12 C13A 1.539(13) . ?
C12 C14B 1.551(14) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
O8 C16 1.251(10) . ?
O9 C16 1.254(10) . ?
C16 C17 1.545(12) . ?
C17 C19B 1.511(15) . ?
C17 C20A 1.516(13) . ?
C17 C18A 1.520(13) . ?
C17 C18B 1.531(15) . ?
C17 C19A 1.554(12) . ?
C17 C20B 1.565(14) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O10 C21 1.275(10) . ?
O11 C21 1.254(11) . ?
C21 C22 1.527(12) . ?
C22 C23 1.521(13) . ?
C22 C24 1.532(13) . ?
C22 C25 1.535(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
O3 H3 O5 0.82(9) 2.00(10) 2.786(8) 161(10) 2_766
