#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/75/2217514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217514
loop_
_publ_author_name
'Almeida Paz, Filipe A.'
'Klinowski, Jacek'
_publ_section_title
;Poly[[μ₂-aqua-tetraaquahexakis(μ₄-naphthalene-2,6-dicarboxylato)tetraholmium(III)]
 1.75-hydrate]
;
_journal_coeditor_code           HB2668
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m336
_journal_page_last               m337
_journal_paper_doi               10.1107/S1600536808000378
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ho4 (C12 H6 O4)6 (H2 O5)5], 1.75H2 O'
_chemical_formula_moiety         'C72 H36 Ho4 O29, 6.75(H2 O)'
_chemical_formula_sum            'C72 H49.5 Ho4 O30.75'
_chemical_formula_weight         2066.34
_chemical_name_systematic
;
poly[[μ₂-aqua-tetraaquahexakis(μ₄-naphthalene-2,6-dicarboxylato)
tetraholmium(III)] 1.75-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL, manual editing plus enCIFer'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0505(4)
_cell_length_b                   15.1728(4)
_cell_length_c                   24.9142(6)
_cell_measurement_reflns_used    70959
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     6191.8(3)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius 1998)'
_computing_data_reduction
;
HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27842
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.159
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3982
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         9.725
_refine_diff_density_min         -2.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         10664
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0618
_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)+(0.0951P)²+49.5291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                7421
_reflns_number_total             10664
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2668.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C72 H49.50 Ho4 O30.75'
_cod_database_code               2217514
_cod_database_fobs_code          2217514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ho Ho1 0.43036(3) 0.43328(3) 0.74931(2) 0.01641(16) Uani d D 1
Ho Ho2 0.73944(3) 0.44550(4) 0.75148(2) 0.01864(16) Uani d D 1
Ho Ho3 0.94596(3) 0.31502(3) 0.75250(2) 0.01782(16) Uani d D 1
Ho Ho4 1.22082(3) 0.30713(4) 0.74454(2) 0.02020(16) Uani d D 1
O O1W 0.5958(6) 0.2081(11) 0.7441(7) 0.108(5) Uiso d D 1
O O2W 0.4125(5) 0.5883(5) 0.7439(4) 0.028(2) Uani d . 1
O O3W 0.7616(5) 0.6017(6) 0.7697(4) 0.039(2) Uani d . 1
O O4W 0.9089(5) 0.1577(5) 0.7388(3) 0.0251(18) Uani d . 1
O O5W 1.0839(4) 0.3895(5) 0.7479(3) 0.0263(19) Uiso d D 1
O O6W 1.2552(6) 0.1500(7) 0.7565(4) 0.046(3) Uani d . 1
O O7W 0.0661(11) 0.6098(13) 0.7506(7) 0.080(5) Uiso d P 0.75
O O1 0.5535(5) 0.4870(6) 0.8042(3) 0.0273(19) Uani d . 1
O O2 0.6872(5) 0.4687(6) 0.8260(4) 0.030(2) Uani d . 1
O O3 0.6279(5) 0.5218(5) 1.1807(3) 0.0226(18) Uani d . 1
O O4 0.7584(5) 0.5611(5) 1.2030(3) 0.0265(19) Uani d . 1
O O5 0.4886(5) 0.4701(6) 0.6805(3) 0.0274(19) Uani d . 1
O O6 0.6189(5) 0.5100(5) 0.7000(3) 0.0251(18) Uani d . 1
O O7 0.7555(5) 0.3124(5) 0.8006(3) 0.0257(19) Uani d . 1
O O8 0.8854(5) 0.2691(5) 0.8246(3) 0.0224(17) Uani d . 1
O O9 0.7805(5) 0.2343(6) 1.1724(3) 0.0272(19) Uani d . 1
O O10 0.9123(5) 0.1926(5) 1.1948(3) 0.0271(19) Uani d . 1
O O11 0.8714(5) 0.4522(5) 0.8033(3) 0.0221(18) Uani d . 1
O O12 0.9998(5) 0.4138(6) 0.8254(3) 0.0263(19) Uani d . 1
O O13 0.7983(5) 0.4924(6) 0.6817(3) 0.0286(19) Uani d . 1
O O14 0.9277(5) 0.4469(5) 0.7005(3) 0.0255(19) Uani d . 1
O O15 0.7017(5) 0.5512(6) 0.3068(3) 0.029(2) Uani d . 1
O O16 0.8295(5) 0.5917(6) 0.3278(3) 0.0275(19) Uani d . 1
O O17 1.0540(4) 0.2363(5) 0.8072(3) 0.0193(17) Uani d . 1
O O18 1.1862(5) 0.2690(6) 0.8260(3) 0.0255(19) Uani d . 1
O O19 1.1803(5) 0.1574(6) 1.1822(3) 0.0244(18) Uani d . 1
O O20 1.3118(5) 0.1900(5) 1.2001(3) 0.0279(19) Uani d . 1
O O21 0.9784(4) 0.2705(6) 0.6730(3) 0.0237(18) Uani d . 1
O O22 1.1109(4) 0.2322(5) 0.6914(3) 0.0205(17) Uani d . 1
O O23 0.8546(5) 0.2013(5) 0.2970(3) 0.029(2) Uani d . 1
O O24 0.9861(5) 0.1763(6) 0.3129(3) 0.027(2) Uani d . 1
C C1 0.6227(6) 0.4803(8) 0.8388(5) 0.018(2) Uani d . 1
C C2 0.6267(7) 0.4936(7) 0.8990(5) 0.017(2) Uani d . 1
C C3 0.6942(6) 0.4698(7) 0.9413(5) 0.017(2) Uani d . 1
H H3 0.7390 0.4426 0.9321 0.020 Uiso calc R 1
C C4 0.6985(6) 0.4851(8) 0.9988(5) 0.018(2) Uani d . 1
C C5 0.7657(7) 0.4613(7) 1.0441(5) 0.018(2) Uani d . 1
H H5 0.8115 0.4337 1.0367 0.021 Uiso calc R 1
C C6 0.7666(7) 0.4770(8) 1.0988(5) 0.021(3) Uani d . 1
H H6 0.8137 0.4634 1.1284 0.025 Uiso calc R 1
C C7 0.6966(7) 0.5137(7) 1.1106(5) 0.019(2) Uani d . 1
C C8 0.6950(7) 0.5322(8) 1.1689(5) 0.023(3) Uani d . 1
C C9 0.6303(7) 0.5372(7) 1.0675(5) 0.017(2) Uani d . 1
H H9 0.5837 0.5621 1.0756 0.021 Uiso calc R 1
C C10 0.6301(6) 0.5250(7) 1.0112(4) 0.013(2) Uani d . 1
C C11 0.5608(7) 0.5494(7) 0.9665(5) 0.019(2) Uani d . 1
H H11 0.5152 0.5765 0.9746 0.023 Uiso calc R 1
C C12 0.5597(6) 0.5342(7) 0.9130(5) 0.016(2) Uani d . 1
H H12 0.5131 0.5510 0.8839 0.019 Uiso calc R 1
C C13 0.5503(6) 0.4905(7) 0.6661(5) 0.017(2) Uani d . 1
C C14 0.5434(6) 0.5002(7) 0.6056(5) 0.016(2) Uani d . 1
C C15 0.6068(6) 0.5430(7) 0.5885(4) 0.017(2) Uani d . 1
H H15 0.6541 0.5631 0.6158 0.020 Uiso calc R 1
C C16 0.5998(6) 0.5554(7) 0.5329(5) 0.017(2) Uani d . 1
H H16 0.6416 0.5861 0.5222 0.020 Uiso calc R 1
C C17 0.5312(6) 0.5233(7) 0.4910(5) 0.017(2) Uani d . 1
C C18 0.4772(6) 0.4677(7) 0.5661(5) 0.015(2) Uani d . 1
H H18 0.4357 0.4382 0.5778 0.018 Uiso calc R 1
C C19 0.8176(7) 0.2826(8) 0.8349(5) 0.021(3) Uani d . 1
C C20 0.8111(7) 0.2621(7) 0.8932(5) 0.019(2) Uani d . 1
C C21 0.8757(6) 0.2863(7) 0.9394(5) 0.016(2) Uani d . 1
H H21 0.9242 0.3103 0.9337 0.019 Uiso calc R 1
C C22 0.8690(7) 0.2752(8) 0.9943(5) 0.021(3) Uani d . 1
C C23 0.9341(7) 0.2967(8) 1.0427(5) 0.020(2) Uani d . 1
H H23 0.9828 0.3228 1.0387 0.024 Uiso calc R 1
C C24 0.9259(7) 0.2794(7) 1.0947(4) 0.018(2) Uani d . 1
H H24 0.9704 0.2916 1.1264 0.021 Uiso calc R 1
C C25 0.8527(7) 0.2439(8) 1.1029(5) 0.024(3) Uani d . 1
C C26 0.8468(7) 0.2230(7) 1.1597(5) 0.021(3) Uani d . 1
C C27 0.7881(6) 0.2240(7) 1.0570(5) 0.019(2) Uani d . 1
H H27 0.7388 0.2011 1.0621 0.023 Uiso calc R 1
C C28 0.7956(7) 0.2380(7) 1.0023(5) 0.018(2) Uani d . 1
C C29 0.7310(7) 0.2155(8) 0.9532(5) 0.021(3) Uani d . 1
H H29 0.6820 0.1906 0.9577 0.026 Uiso calc R 1
C C30 0.7375(6) 0.2283(8) 0.9012(5) 0.023(3) Uani d . 1
H H30 0.6929 0.2148 0.8698 0.027 Uiso calc R 1
C C31 0.9407(7) 0.4500(7) 0.8369(5) 0.019(2) Uani d . 1
C C32 0.9522(7) 0.4816(7) 0.8958(5) 0.018(2) Uani d . 1
C C33 0.8895(7) 0.5255(7) 0.9109(5) 0.023(3) Uani d . 1
H H33 0.8419 0.5425 0.8827 0.028 Uiso calc R 1
C C34 0.8955(7) 0.5444(7) 0.9651(5) 0.018(2) Uani d . 1
H H34 0.8516 0.5726 0.9747 0.021 Uiso calc R 1
C C35 1.0323(7) 0.4782(7) 0.9923(4) 0.017(2) Uani d . 1
C C36 1.0245(7) 0.4606(8) 0.9367(5) 0.021(3) Uani d . 1
H H36 1.0684 0.4341 0.9261 0.025 Uiso calc R 1
C C37 0.8618(7) 0.4769(7) 0.6682(4) 0.017(2) Uani d . 1
C C38 0.8630(7) 0.4925(7) 0.6092(4) 0.019(2) Uani d . 1
C C39 0.9333(7) 0.5273(7) 0.5949(5) 0.021(3) Uani d . 1
H H39 0.9816 0.5403 0.6236 0.026 Uiso calc R 1
C C40 0.9309(6) 0.5418(7) 0.5409(4) 0.016(2) Uani d . 1
H H40 0.9775 0.5658 0.5325 0.019 Uiso calc R 1
C C41 0.8605(6) 0.5219(7) 0.4964(4) 0.015(2) Uani d . 1
C C42 0.8534(6) 0.5405(7) 0.4398(4) 0.013(2) Uani d . 1
H H42 0.8984 0.5668 0.4303 0.015 Uiso calc R 1
C C43 0.7835(6) 0.5220(7) 0.3975(4) 0.015(2) Uani d . 1
C C44 0.7714(7) 0.5548(8) 0.3403(5) 0.021(3) Uani d . 1
C C45 0.7181(7) 0.4779(7) 0.4120(4) 0.017(2) Uani d . 1
H H45 0.6710 0.4612 0.3832 0.021 Uiso calc R 1
C C46 0.7218(6) 0.4594(7) 0.4660(5) 0.018(2) Uani d . 1
H H46 0.6772 0.4307 0.4745 0.021 Uiso calc R 1
C C47 0.7923(6) 0.4830(7) 0.5103(4) 0.015(2) Uani d . 1
C C48 0.7949(7) 0.4712(7) 0.5676(5) 0.018(2) Uani d . 1
H H48 0.7485 0.4481 0.5768 0.021 Uiso calc R 1
C C49 1.1229(6) 0.2538(7) 0.8407(5) 0.017(2) Uani d . 1
C C50 1.1273(6) 0.2519(7) 0.9011(5) 0.017(2) Uani d . 1
C C51 1.1979(6) 0.2820(7) 0.9410(4) 0.013(2) Uani d . 1
H H51 1.2405 0.3098 0.9294 0.016 Uiso calc R 1
C C52 1.2048(6) 0.2704(7) 0.9985(4) 0.014(2) Uani d . 1
C C53 1.2777(6) 0.2962(7) 1.0406(5) 0.017(2) Uani d . 1
H H53 1.3196 0.3276 1.0303 0.020 Uiso calc R 1
C C54 1.2864(7) 0.2755(7) 1.0951(4) 0.018(2) Uani d . 1
H H54 1.3353 0.2908 1.1226 0.022 Uiso calc R 1
C C55 1.2227(6) 0.2308(8) 1.1113(5) 0.020(2) Uani d . 1
C C56 1.2393(7) 0.1930(7) 1.1688(4) 0.017(2) Uani d . 1
C C57 1.1509(6) 0.2115(7) 1.0724(4) 0.016(2) Uani d . 1
H H57 1.1080 0.1843 1.0838 0.019 Uiso calc R 1
C C58 1.1396(6) 0.2314(7) 1.0155(4) 0.015(2) Uani d . 1
C C59 1.0675(6) 0.2059(7) 0.9728(5) 0.018(2) Uani d . 1
H H59 1.0224 0.1819 0.9832 0.021 Uiso calc R 1
C C60 1.0627(6) 0.2154(7) 0.9185(5) 0.017(2) Uani d . 1
H H60 1.0147 0.1970 0.8912 0.020 Uiso calc R 1
C C61 1.0416(7) 0.2537(7) 0.6579(4) 0.020(3) Uani d . 1
C C62 1.0362(7) 0.2519(7) 0.5969(5) 0.021(3) Uani d . 1
C C63 1.1013(6) 0.2124(7) 0.5797(5) 0.016(2) Uani d . 1
H H63 1.1487 0.1917 0.6067 0.019 Uiso calc R 1
C C64 1.0947(7) 0.2049(7) 0.5240(5) 0.023(3) Uani d . 1
H H64 1.1384 0.1796 0.5125 0.027 Uiso calc R 1
C C65 1.0234(6) 0.2345(7) 0.4826(4) 0.017(2) Uani d . 1
C C66 1.0120(7) 0.2199(7) 0.4252(5) 0.021(3) Uani d . 1
H H66 1.0551 0.1945 0.4131 0.025 Uiso calc R 1
C C67 0.9396(7) 0.2414(7) 0.3858(5) 0.018(2) Uani d . 1
C C68 0.9257(7) 0.2056(8) 0.3278(5) 0.023(3) Uani d . 1
C C69 0.8791(7) 0.2877(7) 0.4044(5) 0.021(2) Uani d . 1
H H69 0.8306 0.3070 0.3778 0.025 Uiso calc R 1
C C70 0.8896(7) 0.3041(7) 0.4580(5) 0.019(2) Uani d . 1
H H70 0.8482 0.3351 0.4690 0.023 Uiso calc R 1
C C71 0.9601(6) 0.2772(7) 0.4996(4) 0.015(2) Uani d . 1
C C72 0.9682(6) 0.2855(7) 0.5576(5) 0.016(2) Uani d . 1
H H72 0.9266 0.3143 0.5698 0.019 Uiso calc R 1
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'
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Ho1 O15 . 3_666 94.3(3)
O5 Ho1 O24 . 4_566 120.7(3)
O15 Ho1 O24 3_666 4_566 129.4(3)
O5 Ho1 O1 . . 81.0(3)
O15 Ho1 O1 3_666 . 153.5(3)
O24 Ho1 O1 4_566 . 73.5(3)
O5 Ho1 O10 . 4_565 77.0(3)
O15 Ho1 O10 3_666 4_565 77.3(3)
O24 Ho1 O10 4_566 4_565 76.7(3)
O1 Ho1 O10 . 4_565 126.1(3)
O5 Ho1 O3 . 3_667 148.8(3)
O15 Ho1 O3 3_666 3_667 82.9(3)
O24 Ho1 O3 4_566 3_667 83.0(3)
O1 Ho1 O3 . 3_667 87.7(3)
O10 Ho1 O3 4_565 3_667 131.6(3)
O5 Ho1 O2W . . 77.9(3)
O15 Ho1 O2W 3_666 . 77.1(3)
O24 Ho1 O2W 4_566 . 140.8(3)
O1 Ho1 O2W . . 76.4(3)
O10 Ho1 O2W 4_565 . 142.3(3)
O3 Ho1 O2W 3_667 . 71.2(3)
O5 Ho1 O23 . 4_566 146.5(3)
O15 Ho1 O23 3_666 4_566 81.2(3)
O24 Ho1 O23 4_566 4_566 49.1(2)
O1 Ho1 O23 . 4_566 116.7(3)
O10 Ho1 O23 4_565 4_566 69.6(3)
O3 Ho1 O23 3_667 4_566 64.0(3)
O2W Ho1 O23 . 4_566 132.0(2)
O5 Ho1 C68 . 4_566 142.0(3)
O15 Ho1 C68 3_666 4_566 106.2(3)
O24 Ho1 C68 4_566 4_566 25.2(3)
O1 Ho1 C68 . 4_566 92.7(3)
O10 Ho1 C68 4_565 4_566 76.8(3)
O3 Ho1 C68 3_667 4_566 67.1(3)
O2W Ho1 C68 . 4_566 137.3(3)
O23 Ho1 C68 4_566 4_566 25.0(3)
O11 Ho2 O2 . . 94.6(3)
O11 Ho2 O6 . . 152.3(3)
O2 Ho2 O6 . . 84.2(3)
O11 Ho2 O19 . 4_565 127.4(3)
O2 Ho2 O19 . 4_565 120.9(3)
O6 Ho2 O19 . 4_565 74.8(3)
O11 Ho2 O7 . . 77.7(3)
O2 Ho2 O7 . . 74.0(3)
O6 Ho2 O7 . . 127.7(3)
O19 Ho2 O7 4_565 . 76.9(3)
O11 Ho2 O13 . . 81.2(3)
O2 Ho2 O13 . . 153.4(3)
O6 Ho2 O13 . . 87.6(3)
O19 Ho2 O13 4_565 . 80.9(3)
O7 Ho2 O13 . . 129.6(3)
O11 Ho2 O3W . . 76.8(3)
O2 Ho2 O3W . . 76.9(3)
O6 Ho2 O3W . . 76.0(3)
O19 Ho2 O3W 4_565 . 143.6(3)
O7 Ho2 O3W . . 139.2(3)
O13 Ho2 O3W . . 76.5(3)
O11 Ho2 O20 . 4_565 78.7(3)
O2 Ho2 O20 . 4_565 141.2(3)
O6 Ho2 O20 . 4_565 118.7(3)
O19 Ho2 O20 4_565 4_565 49.0(2)
O7 Ho2 O20 . 4_565 67.2(3)
O13 Ho2 O20 . 4_565 64.0(3)
O3W Ho2 O20 . 4_565 136.0(3)
O11 Ho2 C56 . 4_565 103.8(3)
O2 Ho2 C56 . 4_565 138.5(3)
O6 Ho2 C56 . 4_565 94.9(3)
O19 Ho2 C56 4_565 4_565 24.5(3)
O7 Ho2 C56 . 4_565 74.1(3)
O13 Ho2 C56 . 4_565 67.4(3)
O3W Ho2 C56 . 4_565 143.1(3)
O20 Ho2 C56 4_565 4_565 25.1(3)
O20 Ho3 O17 4_565 . 145.8(3)
O20 Ho3 O21 4_565 . 86.6(3)
O17 Ho3 O21 . . 90.7(3)
O20 Ho3 O12 4_565 . 125.3(3)
O17 Ho3 O12 . . 78.2(3)
O21 Ho3 O12 . . 136.1(3)
O20 Ho3 O14 4_565 . 75.9(3)
O17 Ho3 O14 . . 136.8(3)
O21 Ho3 O14 . . 78.6(3)
O12 Ho3 O14 . . 81.1(3)
O20 Ho3 O8 4_565 . 81.3(3)
O17 Ho3 O8 . . 81.2(3)
O21 Ho3 O8 . . 144.2(3)
O12 Ho3 O8 . . 76.3(3)
O14 Ho3 O8 . . 129.5(3)
O20 Ho3 O4W 4_565 . 73.3(3)
O17 Ho3 O4W . . 73.2(3)
O21 Ho3 O4W . . 73.2(3)
O12 Ho3 O4W . . 139.3(3)
O14 Ho3 O4W . . 139.1(3)
O8 Ho3 O4W . . 71.1(3)
O20 Ho3 O5W 4_565 . 138.4(3)
O17 Ho3 O5W . . 70.8(2)
O21 Ho3 O5W . . 70.1(3)
O12 Ho3 O5W . . 66.2(3)
O14 Ho3 O5W . . 66.2(3)
O8 Ho3 O5W . . 136.6(2)
O4W Ho3 O5W . . 127.3(2)
O20 Ho3 C31 4_565 . 101.9(3)
O17 Ho3 C31 . . 96.7(3)
O21 Ho3 C31 . . 151.5(3)
O12 Ho3 C31 . . 23.8(3)
O14 Ho3 C31 . . 77.1(3)
O8 Ho3 C31 . . 64.3(3)
O4W Ho3 C31 . . 135.3(3)
O5W Ho3 C31 . . 86.4(3)
O22 Ho4 O23 . 4_666 146.1(3)
O22 Ho4 O18 . . 90.9(3)
O23 Ho4 O18 4_666 . 86.7(3)
O22 Ho4 O16 . 3_766 79.3(3)
O23 Ho4 O16 4_666 3_766 124.6(3)
O18 Ho4 O16 . 3_766 134.8(3)
O22 Ho4 O4 . 3_767 135.9(3)
O23 Ho4 O4 4_666 3_767 76.1(3)
O18 Ho4 O4 . 3_767 76.4(3)
O16 Ho4 O4 3_766 3_767 80.7(3)
O22 Ho4 O9 . 4_665 83.4(3)
O23 Ho4 O9 4_666 4_665 81.4(3)
O18 Ho4 O9 . 4_665 148.5(3)
O16 Ho4 O9 3_766 4_665 74.6(3)
O4 Ho4 O9 3_767 4_665 127.6(3)
O22 Ho4 O6W . . 73.5(3)
O23 Ho4 O6W 4_666 . 73.2(3)
O18 Ho4 O6W . . 76.3(3)
O16 Ho4 O6W 3_766 . 139.0(3)
O4 Ho4 O6W 3_767 . 139.6(3)
O9 Ho4 O6W 4_665 . 72.4(3)
O22 Ho4 O5W . . 70.5(3)
O23 Ho4 O5W 4_666 . 138.4(3)
O18 Ho4 O5W . . 69.8(3)
O16 Ho4 O5W 3_766 . 65.3(3)
O4 Ho4 O5W 3_767 . 65.4(3)
O9 Ho4 O5W 4_665 . 135.1(3)
O6W Ho4 O5W . . 129.2(3)
O22 Ho4 C44 . 3_766 97.5(3)
O23 Ho4 C44 4_666 3_766 102.0(3)
O18 Ho4 C44 . 3_766 148.7(3)
O16 Ho4 C44 3_766 3_766 23.0(3)
O4 Ho4 C44 3_767 3_766 76.7(3)
O9 Ho4 C44 4_665 3_766 62.7(3)
O6W Ho4 C44 . 3_766 135.0(3)
O5W Ho4 C44 . 3_766 84.6(3)
Ho3 O5W Ho4 . . 126.7(3)
C1 O1 Ho1 . . 154.4(8)
C1 O2 Ho2 . . 143.2(8)
C8 O3 Ho1 . 3_667 137.4(8)
C8 O4 Ho4 . 3_767 129.9(8)
C13 O5 Ho1 . . 149.4(7)
C13 O6 Ho2 . . 141.3(7)
C19 O7 Ho2 . . 128.7(8)
C19 O8 Ho3 . . 135.0(7)
C26 O9 Ho4 . 4_566 138.6(7)
C26 O10 Ho1 . 4_666 129.6(7)
C31 O11 Ho2 . . 171.8(7)
C31 O12 Ho3 . . 107.0(7)
C37 O13 Ho2 . . 136.7(7)
C37 O14 Ho3 . . 127.7(7)
C44 O15 Ho1 . 3_666 170.7(8)
C44 O16 Ho4 . 3_766 109.8(7)
C49 O17 Ho3 . . 136.5(7)
C49 O18 Ho4 . . 138.1(7)
C56 O19 Ho2 . 4_666 105.6(7)
C56 O20 Ho3 . 4_666 176.9(7)
C56 O20 Ho2 . 4_666 80.4(6)
Ho3 O20 Ho2 4_666 4_666 101.8(3)
C61 O21 Ho3 . . 138.2(7)
C61 O22 Ho4 . . 135.3(7)
C68 O23 Ho4 . 4_565 176.8(8)
C68 O23 Ho1 . 4_665 79.4(7)
Ho4 O23 Ho1 4_565 4_665 102.5(3)
C68 O24 Ho1 . 4_665 103.9(7)
O2 C1 O1 . . 124.4(10)
O2 C1 C2 . . 118.8(10)
O1 C1 C2 . . 116.7(9)
C3 C2 C12 . . 119.0(10)
C3 C2 C1 . . 121.8(10)
C12 C2 C1 . . 119.2(10)
C2 C3 C4 . . 121.5(10)
C2 C3 H3 . . 119.2
C4 C3 H3 . . 119.2
C5 C4 C10 . . 117.8(10)
C5 C4 C3 . . 124.3(10)
C10 C4 C3 . . 118.0(10)
C6 C5 C4 . . 122.0(10)
C6 C5 H5 . . 119.0
C4 C5 H5 . . 119.0
C5 C6 C7 . . 119.6(11)
C5 C6 H6 . . 120.2
C7 C6 H6 . . 120.2
C9 C7 C6 . . 119.8(10)
C9 C7 C8 . . 118.7(10)
C6 C7 C8 . . 121.4(10)
O4 C8 O3 . . 123.2(11)
O4 C8 C7 . . 118.9(10)
O3 C8 C7 . . 117.8(10)
C7 C9 C10 . . 121.1(10)
C7 C9 H9 . . 119.5
C10 C9 H9 . . 119.5
C9 C10 C4 . . 119.7(10)
C9 C10 C11 . . 120.8(10)
C4 C10 C11 . . 119.5(10)
C12 C11 C10 . . 120.5(10)
C12 C11 H11 . . 119.8
C10 C11 H11 . . 119.8
C11 C12 C2 . . 121.6(10)
C11 C12 H12 . . 119.2
C2 C12 H12 . . 119.2
O5 C13 O6 . . 124.3(10)
O5 C13 C14 . . 118.9(9)
O6 C13 C14 . . 116.6(9)
C18 C14 C15 . . 119.5(10)
C18 C14 C13 . . 120.7(10)
C15 C14 C13 . . 119.7(9)
C16 C15 C14 . . 120.3(10)
C16 C15 H15 . . 119.8
C14 C15 H15 . . 119.8
C15 C16 C17 . . 121.2(10)
C15 C16 H16 . . 119.4
C17 C16 H16 . . 119.4
C18 C17 C16 3_666 . 123.1(10)
C18 C17 C17 3_666 3_666 119.2(12)
C16 C17 C17 . 3_666 117.7(13)
C14 C18 C17 . 3_666 121.9(10)
C14 C18 H18 . . 119.0
C17 C18 H18 3_666 . 119.0
O7 C19 O8 . . 124.6(11)
O7 C19 C20 . . 117.2(10)
O8 C19 C20 . . 118.2(10)
C21 C20 C30 . . 120.2(10)
C21 C20 C19 . . 118.8(10)
C30 C20 C19 . . 120.6(10)
C20 C21 C22 . . 120.5(10)
C20 C21 H21 . . 119.8
C22 C21 H21 . . 119.8
C21 C22 C23 . . 122.5(10)
C21 C22 C28 . . 119.2(10)
C23 C22 C28 . . 118.3(10)
C24 C23 C22 . . 119.7(11)
C24 C23 H23 . . 120.1
C22 C23 H23 . . 120.1
C23 C24 C25 . . 122.2(11)
C23 C24 H24 . . 118.9
C25 C24 H24 . . 118.9
C27 C25 C24 . . 119.5(10)
C27 C25 C26 . . 119.5(10)
C24 C25 C26 . . 120.9(11)
O9 C26 O10 . . 122.8(10)
O9 C26 C25 . . 120.8(10)
O10 C26 C25 . . 116.4(10)
C25 C27 C28 . . 119.8(10)
C25 C27 H27 . . 120.1
C28 C27 H27 . . 120.1
C27 C28 C22 . . 120.4(10)
C27 C28 C29 . . 121.8(10)
C22 C28 C29 . . 117.8(10)
C30 C29 C28 . . 122.3(11)
C30 C29 H29 . . 118.9
C28 C29 H29 . . 118.9
C29 C30 C20 . . 120.0(10)
C29 C30 H30 . . 120.0
C20 C30 H30 . . 120.0
O11 C31 O12 . . 122.1(11)
O11 C31 C32 . . 119.4(9)
O12 C31 C32 . . 118.0(10)
O11 C31 Ho3 . . 75.5(6)
O12 C31 Ho3 . . 49.1(6)
C32 C31 Ho3 . . 153.4(7)
C33 C32 C36 . . 119.8(11)
C33 C32 C31 . . 120.8(10)
C36 C32 C31 . . 119.2(10)
C34 C33 C32 . . 121.1(11)
C34 C33 H33 . . 119.5
C32 C33 H33 . . 119.5
C33 C34 C35 . 3_767 120.1(10)
C33 C34 H34 . . 119.9
C35 C34 H34 3_767 . 119.9
C36 C35 C35 . 3_767 119.6(13)
C36 C35 C34 . 3_767 121.6(10)
C35 C35 C34 3_767 3_767 118.8(12)
C35 C36 C32 . . 120.4(10)
C35 C36 H36 . . 119.8
C32 C36 H36 . . 119.8
O13 C37 O14 . . 125.4(10)
O13 C37 C38 . . 119.2(10)
O14 C37 C38 . . 115.4(9)
C48 C38 C39 . . 119.3(10)
C48 C38 C37 . . 118.0(10)
C39 C38 C37 . . 122.7(10)
C40 C39 C38 . . 120.5(10)
C40 C39 H39 . . 119.7
C38 C39 H39 . . 119.7
C39 C40 C41 . . 121.8(10)
C39 C40 H40 . . 119.1
C41 C40 H40 . . 119.1
C42 C41 C40 . . 123.8(10)
C42 C41 C47 . . 118.4(10)
C40 C41 C47 . . 117.8(10)
C43 C42 C41 . . 122.5(9)
C43 C42 H42 . . 118.8
C41 C42 H42 . . 118.8
C42 C43 C45 . . 118.1(10)
C42 C43 C44 . . 121.9(10)
C45 C43 C44 . . 119.6(9)
O15 C44 O16 . . 121.7(11)
O15 C44 C43 . . 119.0(10)
O16 C44 C43 . . 119.0(10)
O15 C44 Ho4 . 3_766 77.3(7)
O16 C44 Ho4 . 3_766 47.1(6)
C43 C44 Ho4 . 3_766 153.7(8)
C46 C45 C43 . . 121.4(10)
C46 C45 H45 . . 119.3
C43 C45 H45 . . 119.3
C45 C46 C47 . . 120.6(10)
C45 C46 H46 . . 119.7
C47 C46 H46 . . 119.7
C48 C47 C41 . . 119.5(10)
C48 C47 C46 . . 121.6(10)
C41 C47 C46 . . 118.8(10)
C38 C48 C47 . . 120.9(10)
C38 C48 H48 . . 119.5
C47 C48 H48 . . 119.5
O18 C49 O17 . . 124.2(10)
O18 C49 C50 . . 119.6(10)
O17 C49 C50 . . 116.1(9)
C60 C50 C51 . . 120.0(10)
C60 C50 C49 . . 119.8(10)
C51 C50 C49 . . 120.1(9)
C50 C51 C52 . . 119.3(9)
C50 C51 H51 . . 120.4
C52 C51 H51 . . 120.4
C51 C52 C58 . . 120.0(9)
C51 C52 C53 . . 121.0(9)
C58 C52 C53 . . 119.0(10)
C54 C53 C52 . . 119.7(10)
C54 C53 H53 . . 120.1
C52 C53 H53 . . 120.1
C53 C54 C55 . . 120.7(10)
C53 C54 H54 . . 119.6
C55 C54 H54 . . 119.6
C57 C55 C54 . . 120.1(10)
C57 C55 C56 . . 119.4(10)
C54 C55 C56 . . 119.8(10)
O19 C56 O20 . . 122.3(10)
O19 C56 C55 . . 117.6(10)
O20 C56 C55 . . 119.7(9)
O19 C56 Ho2 . 4_666 50.0(5)
O20 C56 Ho2 . 4_666 74.5(6)
C55 C56 Ho2 . 4_666 155.2(8)
C55 C57 C58 . . 120.9(10)
C55 C57 H57 . . 119.5
C58 C57 H57 . . 119.5
C57 C58 C52 . . 119.2(10)
C57 C58 C59 . . 122.5(10)
C52 C58 C59 . . 118.0(10)
C60 C59 C58 . . 121.2(10)
C60 C59 H59 . . 119.4
C58 C59 H59 . . 119.4
C59 C60 C50 . . 121.4(10)
C59 C60 H60 . . 119.3
C50 C60 H60 . . 119.3
O21 C61 O22 . . 124.3(10)
O21 C61 C62 . . 119.3(10)
O22 C61 C62 . . 116.2(10)
C72 C62 C63 . . 120.5(10)
C72 C62 C61 . . 120.8(10)
C63 C62 C61 . . 118.6(10)
C64 C63 C62 . . 119.3(10)
C64 C63 H63 . . 120.4
C62 C63 H63 . . 120.4
C63 C64 C65 . . 121.3(10)
C63 C64 H64 . . 119.3
C65 C64 H64 . . 119.3
C66 C65 C71 . . 118.3(10)
C66 C65 C64 . . 122.2(10)
C71 C65 C64 . . 119.4(10)
C67 C66 C65 . . 121.9(10)
C67 C66 H66 . . 119.1
C65 C66 H66 . . 119.1
C66 C67 C69 . . 117.9(10)
C66 C67 C68 . . 117.9(10)
C69 C67 C68 . . 123.8(10)
O23 C68 O24 . . 122.3(11)
O23 C68 C67 . . 118.6(10)
O24 C68 C67 . . 119.1(10)
O23 C68 Ho1 . 4_665 75.6(7)
O24 C68 Ho1 . 4_665 50.9(6)
C67 C68 Ho1 . 4_665 152.8(8)
C70 C69 C67 . . 120.8(10)
C70 C69 H69 . . 119.6
C67 C69 H69 . . 119.6
C69 C70 C71 . . 122.5(10)
C69 C70 H70 . . 118.8
C71 C70 H70 . . 118.8
C70 C71 C72 . . 122.9(10)
C70 C71 C65 . . 118.3(10)
C72 C71 C65 . . 118.6(10)
C62 C72 C71 . . 120.7(10)
C62 C72 H72 . . 119.7
C71 C72 H72 . . 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ho1 O1 . 2.313(8) yes
Ho1 O3 3_667 2.335(7) yes
Ho1 O5 . 2.277(8) yes
Ho1 O10 4_565 2.314(8) yes
Ho1 O15 3_666 2.309(8) yes
Ho1 O23 4_566 2.847(9) yes
Ho1 O24 4_566 2.311(8) yes
Ho1 O2W . 2.370(8) yes
Ho2 O2 . 2.299(8) yes
Ho2 O6 . 2.316(8) yes
Ho2 O7 . 2.338(8) yes
Ho2 O11 . 2.264(8) yes
Ho2 O13 . 2.347(8) yes
Ho2 O19 4_565 2.338(8) yes
Ho2 O20 4_565 2.876(8) yes
Ho2 O3W . 2.423(9) yes
Ho3 O8 . 2.410(8) yes
Ho3 O12 . 2.337(8) yes
Ho3 O14 . 2.356(8) yes
Ho3 O17 . 2.299(7) yes
Ho3 O20 4_565 2.299(8) yes
Ho3 O21 . 2.300(8) yes
Ho3 O4W . 2.469(8) yes
Ho3 O5W . 2.640(6) yes
Ho4 O4 3_767 2.360(8) yes
Ho4 O9 4_665 2.382(7) yes
Ho4 O16 3_766 2.342(8) yes
Ho4 O18 . 2.337(7) yes
Ho4 O22 . 2.276(7) yes
Ho4 O23 4_666 2.296(8) yes
Ho4 O5W . 2.671(6) yes
Ho4 O6W . 2.453(10) yes
O1 C1 . 1.258(13) ?
O2 C1 . 1.239(13) ?
O3 C8 . 1.269(14) ?
O3 Ho1 3_667 2.335(7) ?
O4 C8 . 1.254(14) ?
O4 Ho4 3_767 2.360(8) ?
O5 C13 . 1.240(13) ?
O6 C13 . 1.272(13) ?
O7 C19 . 1.246(14) ?
O8 C19 . 1.269(14) ?
O9 C26 . 1.268(14) ?
O9 Ho4 4_566 2.382(7) ?
O10 C26 . 1.297(14) ?
O10 Ho1 4_666 2.314(8) ?
O11 C31 . 1.245(14) ?
O12 C31 . 1.249(13) ?
O13 C37 . 1.241(13) ?
O14 C37 . 1.271(13) ?
O15 C44 . 1.249(14) ?
O15 Ho1 3_666 2.309(7) ?
O16 C44 . 1.250(13) ?
O16 Ho4 3_766 2.342(8) ?
O17 C49 . 1.266(13) ?
O18 C49 . 1.255(13) ?
O19 C56 . 1.266(13) ?
O19 Ho2 4_666 2.338(8) ?
O20 C56 . 1.266(14) ?
O20 Ho3 4_666 2.299(8) ?
O20 Ho2 4_666 2.876(8) ?
O21 C61 . 1.263(13) ?
O22 C61 . 1.285(13) ?
O23 C68 . 1.243(14) ?
O23 Ho4 4_565 2.296(8) ?
O23 Ho1 4_665 2.847(9) ?
O24 C68 . 1.267(14) ?
O24 Ho1 4_665 2.311(8) ?
C1 C2 . 1.496(15) ?
C2 C3 . 1.375(16) ?
C2 C12 . 1.422(15) ?
C3 C4 . 1.433(16) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.414(16) ?
C4 C10 . 1.422(15) ?
C5 C6 . 1.379(16) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.419(15) ?
C6 H6 . 0.9500 ?
C7 C9 . 1.373(16) ?
C7 C8 . 1.485(16) ?
C9 C10 . 1.415(15) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.428(15) ?
C11 C12 . 1.349(15) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C13 C14 . 1.487(15) ?
C14 C18 . 1.367(15) ?
C14 C15 . 1.423(15) ?
C15 C16 . 1.371(16) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.421(15) ?
C16 H16 . 0.9500 ?
C17 C18 3_666 1.395(16) ?
C17 C17 3_666 1.45(2) ?
C18 C17 3_666 1.395(16) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.519(16) ?
C20 C21 . 1.402(15) ?
C20 C30 . 1.420(16) ?
C21 C22 . 1.415(15) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.431(16) ?
C22 C28 . 1.437(16) ?
C23 C24 . 1.365(15) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.425(16) ?
C24 H24 . 0.9500 ?
C25 C27 . 1.383(16) ?
C25 C26 . 1.482(16) ?
C27 C28 . 1.420(16) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.441(16) ?
C29 C30 . 1.346(16) ?
C29 H29 . 0.9500 ?
C30 H30 . 0.9500 ?
C31 C32 . 1.503(16) ?
C32 C33 . 1.397(16) ?
C32 C36 . 1.400(16) ?
C33 C34 . 1.357(16) ?
C33 H33 . 0.9500 ?
C34 C35 3_767 1.426(15) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.380(16) ?
C35 C35 3_767 1.43(2) ?
C35 C34 3_767 1.426(15) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.494(15) ?
C38 C48 . 1.364(15) ?
C38 C39 . 1.443(16) ?
C39 C40 . 1.352(16) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.421(15) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.410(15) ?
C41 C47 . 1.429(15) ?
C42 C43 . 1.383(15) ?
C42 H42 . 0.9500 ?
C43 C45 . 1.429(15) ?
C43 C44 . 1.470(16) ?
C44 Ho4 3_766 3.005(12) ?
C45 C46 . 1.359(16) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.433(15) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.428(15) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.486(15) ?
C50 C60 . 1.404(14) ?
C50 C51 . 1.408(15) ?
C51 C52 . 1.417(14) ?
C51 H51 . 0.9500 ?
C52 C58 . 1.424(15) ?
C52 C53 . 1.439(15) ?
C53 C54 . 1.361(15) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.431(15) ?
C54 H54 . 0.9500 ?
C55 C57 . 1.366(15) ?
C55 C56 . 1.495(15) ?
C56 Ho2 4_666 2.942(11) ?
C57 C58 . 1.409(15) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.438(15) ?
C59 C60 . 1.340(15) ?
C59 H59 . 0.9500 ?
C60 H60 . 0.9500 ?
C61 C62 . 1.496(16) ?
C62 C72 . 1.390(16) ?
C62 C63 . 1.428(15) ?
C63 C64 . 1.366(16) ?
C63 H63 . 0.9500 ?
C64 C65 . 1.431(16) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.406(16) ?
C65 C71 . 1.421(14) ?
C66 C67 . 1.386(16) ?
C66 H66 . 0.9500 ?
C67 C69 . 1.428(15) ?
C67 C68 . 1.500(16) ?
C68 Ho1 4_665 2.890(12) ?
C69 C70 . 1.322(16) ?
C69 H69 . 0.9500 ?
C70 C71 . 1.412(15) ?
C70 H70 . 0.9500 ?
C71 C72 . 1.419(15) ?
C72 H72 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O20 Ho3 O5W Ho4 4_565 . -119.2(4)
O17 Ho3 O5W Ho4 . . 38.6(3)
O21 Ho3 O5W Ho4 . . -59.5(4)
O12 Ho3 O5W Ho4 . . 123.8(4)
O14 Ho3 O5W Ho4 . . -145.6(4)
O8 Ho3 O5W Ho4 . . 91.3(5)
O4W Ho3 O5W Ho4 . . -11.0(5)
C31 Ho3 O5W Ho4 . . 136.9(4)
O22 Ho4 O5W Ho3 . . 38.8(4)
O23 Ho4 O5W Ho3 4_666 . -119.3(4)
O18 Ho4 O5W Ho3 . . -59.7(4)
O16 Ho4 O5W Ho3 3_766 . 125.6(5)
O4 Ho4 O5W Ho3 3_767 . -143.5(5)
O9 Ho4 O5W Ho3 4_665 . 96.9(5)
O6W Ho4 O5W Ho3 . . -8.5(6)
C44 Ho4 O5W Ho3 3_766 . 138.7(4)
O5 Ho1 O1 C1 . . -111.2(17)
O15 Ho1 O1 C1 3_666 . 167.1(15)
O24 Ho1 O1 C1 4_566 . 14.6(16)
O10 Ho1 O1 C1 4_565 . -44.6(18)
O3 Ho1 O1 C1 3_667 . 97.9(17)
O2W Ho1 O1 C1 . . 169.2(17)
O23 Ho1 O1 C1 4_566 . 38.7(17)
C68 Ho1 O1 C1 4_566 . 31.0(17)
O11 Ho2 O2 C1 . . 174.7(14)
O6 Ho2 O2 C1 . . 22.5(14)
O19 Ho2 O2 C1 4_565 . -46.0(15)
O7 Ho2 O2 C1 . . -109.5(14)
O13 Ho2 O2 C1 . . 95.3(15)
O3W Ho2 O2 C1 . . 99.4(14)
O20 Ho2 O2 C1 4_565 . -107.6(13)
C56 Ho2 O2 C1 4_565 . -68.4(15)
O15 Ho1 O5 C13 3_666 . 168.4(16)
O24 Ho1 O5 C13 4_566 . -50.0(16)
O1 Ho1 O5 C13 . . 14.7(15)
O10 Ho1 O5 C13 4_565 . -115.7(16)
O3 Ho1 O5 C13 3_667 . 84.9(17)
O2W Ho1 O5 C13 . . 92.6(16)
O23 Ho1 O5 C13 4_566 . -111.1(15)
C68 Ho1 O5 C13 4_566 . -68.3(17)
O11 Ho2 O6 C13 . . 166.5(10)
O2 Ho2 O6 C13 . . -104.7(12)
O19 Ho2 O6 C13 4_565 . 19.5(11)
O7 Ho2 O6 C13 . . -40.0(13)
O13 Ho2 O6 C13 . . 100.7(12)
O3W Ho2 O6 C13 . . 177.4(12)
O20 Ho2 O6 C13 4_565 . 42.3(12)
C56 Ho2 O6 C13 4_565 . 33.7(12)
O11 Ho2 O7 C19 . . -0.8(9)
O2 Ho2 O7 C19 . . -99.2(10)
O6 Ho2 O7 C19 . . -168.5(9)
O19 Ho2 O7 C19 4_565 . 132.8(10)
O13 Ho2 O7 C19 . . 66.7(10)
O3W Ho2 O7 C19 . . -53.0(11)
O20 Ho2 O7 C19 4_565 . 82.0(9)
C56 Ho2 O7 C19 4_565 . 107.6(10)
O20 Ho3 O8 C19 4_565 . -32.2(10)
O17 Ho3 O8 C19 . . 177.4(11)
O21 Ho3 O8 C19 . . -103.7(11)
O12 Ho3 O8 C19 . . 97.5(10)
O14 Ho3 O8 C19 . . 31.5(11)
O4W Ho3 O8 C19 . . -107.4(11)
O5W Ho3 O8 C19 . . 127.9(10)
C31 Ho3 O8 C19 . . 75.6(10)
O20 Ho3 O12 C31 4_565 . 12.5(9)
O17 Ho3 O12 C31 . . -140.0(8)
O21 Ho3 O12 C31 . . 141.4(7)
O14 Ho3 O12 C31 . . 78.2(7)
O8 Ho3 O12 C31 . . -56.3(7)
O4W Ho3 O12 C31 . . -93.9(8)
O5W Ho3 O12 C31 . . 146.0(8)
O11 Ho2 O13 C37 . . 38.7(11)
O2 Ho2 O13 C37 . . 121.3(11)
O6 Ho2 O13 C37 . . -166.7(11)
O19 Ho2 O13 C37 4_565 . -91.7(11)
O7 Ho2 O13 C37 . . -27.2(13)
O3W Ho2 O13 C37 . . 117.1(12)
O20 Ho2 O13 C37 4_565 . -43.0(11)
C56 Ho2 O13 C37 4_565 . -70.4(11)
O20 Ho3 O14 C37 4_565 . 5.3(8)
O17 Ho3 O14 C37 . . 173.3(8)
O21 Ho3 O14 C37 . . 94.6(9)
O12 Ho3 O14 C37 . . -124.6(9)
O8 Ho3 O14 C37 . . -60.6(10)
O4W Ho3 O14 C37 . . 47.6(10)
O5W Ho3 O14 C37 . . 167.6(9)
C31 Ho3 O14 C37 . . -100.6(9)
O20 Ho3 O17 C49 4_565 . -166.4(9)
O21 Ho3 O17 C49 . . 108.6(10)
O12 Ho3 O17 C49 . . -28.6(10)
O14 Ho3 O17 C49 . . 34.6(11)
O8 Ho3 O17 C49 . . -106.3(10)
O4W Ho3 O17 C49 . . -179.2(10)
O5W Ho3 O17 C49 . . 40.1(9)
C31 Ho3 O17 C49 . . -43.7(10)
O22 Ho4 O18 C49 . . -31.4(12)
O23 Ho4 O18 C49 4_666 . -177.7(12)
O16 Ho4 O18 C49 3_766 . 44.2(13)
O4 Ho4 O18 C49 3_767 . 105.9(12)
O9 Ho4 O18 C49 4_665 . -110.2(11)
O6W Ho4 O18 C49 . . -104.2(12)
O5W Ho4 O18 C49 . . 37.4(11)
C44 Ho4 O18 C49 3_766 . 74.5(13)
O20 Ho3 O21 C61 4_565 . 179.4(12)
O17 Ho3 O21 C61 . . -34.7(11)
O12 Ho3 O21 C61 . . 38.9(13)
O14 Ho3 O21 C61 . . 103.1(12)
O8 Ho3 O21 C61 . . -110.6(11)
O4W Ho3 O21 C61 . . -107.0(12)
O5W Ho3 O21 C61 . . 34.5(11)
C31 Ho3 O21 C61 . . 70.7(14)
O23 Ho4 O22 C61 4_666 . -167.4(9)
O18 Ho4 O22 C61 . . 107.3(10)
O16 Ho4 O22 C61 3_766 . -28.3(10)
O4 Ho4 O22 C61 3_767 . 36.1(11)
O9 Ho4 O22 C61 4_665 . -103.8(10)
O6W Ho4 O22 C61 . . -177.3(10)
O5W Ho4 O22 C61 . . 39.1(10)
C44 Ho4 O22 C61 3_766 . -42.5(10)
Ho2 O2 C1 O1 . . -4(2)
Ho2 O2 C1 C2 . . -179.4(8)
Ho1 O1 C1 O2 . . 92(2)
Ho1 O1 C1 C2 . . -92.3(18)
O2 C1 C2 C3 . . -18.2(17)
O1 C1 C2 C3 . . 165.8(11)
O2 C1 C2 C12 . . 160.1(11)
O1 C1 C2 C12 . . -15.9(15)
C12 C2 C3 C4 . . -0.2(16)
C1 C2 C3 C4 . . 178.1(10)
C2 C3 C4 C5 . . 179.2(11)
C2 C3 C4 C10 . . 0.8(16)
C10 C4 C5 C6 . . -1.1(16)
C3 C4 C5 C6 . . -179.5(11)
C4 C5 C6 C7 . . 3.6(17)
C5 C6 C7 C9 . . -3.2(17)
C5 C6 C7 C8 . . -179.6(10)
Ho4 O4 C8 O3 3_767 . -55.0(16)
Ho4 O4 C8 C7 3_767 . 121.4(10)
Ho1 O3 C8 O4 3_667 . 14.9(19)
Ho1 O3 C8 C7 3_667 . -161.5(8)
C9 C7 C8 O4 . . -138.4(12)
C6 C7 C8 O4 . . 38.0(16)
C9 C7 C8 O3 . . 38.2(16)
C6 C7 C8 O3 . . -145.4(11)
C6 C7 C9 C10 . . 0.4(17)
C8 C7 C9 C10 . . 176.9(10)
C7 C9 C10 C4 . . 2.1(16)
C7 C9 C10 C11 . . 179.8(10)
C5 C4 C10 C9 . . -1.7(16)
C3 C4 C10 C9 . . 176.8(9)
C5 C4 C10 C11 . . -179.5(10)
C3 C4 C10 C11 . . -0.9(16)
C9 C10 C11 C12 . . -177.2(10)
C4 C10 C11 C12 . . 0.5(16)
C10 C11 C12 C2 . . 0.1(16)
C3 C2 C12 C11 . . -0.3(16)
C1 C2 C12 C11 . . -178.6(10)
Ho1 O5 C13 O6 . . -10(2)
Ho1 O5 C13 C14 . . 175.0(10)
Ho2 O6 C13 O5 . . 88.6(15)
Ho2 O6 C13 C14 . . -96.4(13)
O5 C13 C14 C18 . . -15.3(16)
O6 C13 C14 C18 . . 169.3(10)
O5 C13 C14 C15 . . 165.3(10)
O6 C13 C14 C15 . . -10.0(15)
C18 C14 C15 C16 . . 3.1(16)
C13 C14 C15 C16 . . -177.5(10)
C14 C15 C16 C17 . . -2.4(16)
C15 C16 C17 C18 . 3_666 -178.1(10)
C15 C16 C17 C17 . 3_666 -0.1(18)
C15 C14 C18 C17 . 3_666 -1.3(16)
C13 C14 C18 C17 . 3_666 179.3(10)
Ho2 O7 C19 O8 . . -57.9(16)
Ho2 O7 C19 C20 . . 121.5(9)
Ho3 O8 C19 O7 . . 15.9(18)
Ho3 O8 C19 C20 . . -163.5(7)
O7 C19 C20 C21 . . -137.2(11)
O8 C19 C20 C21 . . 42.2(15)
O7 C19 C20 C30 . . 35.8(16)
O8 C19 C20 C30 . . -144.8(11)
C30 C20 C21 C22 . . 1.7(16)
C19 C20 C21 C22 . . 174.6(10)
C20 C21 C22 C23 . . 178.3(11)
C20 C21 C22 C28 . . 0.6(16)
C21 C22 C23 C24 . . -176.0(10)
C28 C22 C23 C24 . . 1.7(16)
C22 C23 C24 C25 . . -2.8(17)
C23 C24 C25 C27 . . 1.5(17)
C23 C24 C25 C26 . . 177.8(10)
Ho4 O9 C26 O10 4_566 . -14.1(19)
Ho4 O9 C26 C25 4_566 . 165.6(8)
Ho1 O10 C26 O9 4_666 . 52.1(15)
Ho1 O10 C26 C25 4_666 . -127.6(9)
C27 C25 C26 O9 . . -39.3(16)
C24 C25 C26 O9 . . 144.3(11)
C27 C25 C26 O10 . . 140.3(11)
C24 C25 C26 O10 . . -36.0(15)
C24 C25 C27 C28 . . 0.9(17)
C26 C25 C27 C28 . . -175.5(10)
C25 C27 C28 C22 . . -1.9(16)
C25 C27 C28 C29 . . 177.8(11)
C21 C22 C28 C27 . . 178.4(10)
C23 C22 C28 C27 . . 0.6(16)
C21 C22 C28 C29 . . -1.3(16)
C23 C22 C28 C29 . . -179.2(10)
C27 C28 C29 C30 . . -179.9(11)
C22 C28 C29 C30 . . -0.2(17)
C28 C29 C30 C20 . . 2.4(18)
C21 C20 C30 C29 . . -3.2(17)
C19 C20 C30 C29 . . -176.0(10)
Ho3 O12 C31 O11 . . -20.8(13)
Ho3 O12 C31 C32 . . 151.5(8)
O20 Ho3 C31 O11 4_565 . -7.7(7)
O17 Ho3 C31 O11 . . -158.8(6)
O21 Ho3 C31 O11 . . 97.2(8)
O12 Ho3 C31 O11 . . 161.9(11)
O14 Ho3 C31 O11 . . 64.7(6)
O8 Ho3 C31 O11 . . -81.9(6)
O4W Ho3 C31 O11 . . -85.9(7)
O5W Ho3 C31 O11 . . 131.0(6)
O20 Ho3 C31 O12 4_565 . -169.6(7)
O17 Ho3 C31 O12 . . 39.3(8)
O21 Ho3 C31 O12 . . -64.7(10)
O14 Ho3 C31 O12 . . -97.2(7)
O8 Ho3 C31 O12 . . 116.2(8)
O4W Ho3 C31 O12 . . 112.2(7)
O5W Ho3 C31 O12 . . -30.9(7)
O20 Ho3 C31 C32 4_565 . 120.3(16)
O17 Ho3 C31 C32 . . -30.8(17)
O21 Ho3 C31 C32 . . -134.8(15)
O12 Ho3 C31 C32 . . -70.1(17)
O14 Ho3 C31 C32 . . -167.3(17)
O8 Ho3 C31 C32 . . 46.1(16)
O4W Ho3 C31 C32 . . 42.1(18)
O5W Ho3 C31 C32 . . -100.9(16)
O11 C31 C32 C33 . . -9.9(16)
O12 C31 C32 C33 . . 177.6(10)
Ho3 C31 C32 C33 . . -128.7(14)
O11 C31 C32 C36 . . 165.2(10)
O12 C31 C32 C36 . . -7.3(16)
Ho3 C31 C32 C36 . . 46(2)
C36 C32 C33 C34 . . -3.4(17)
C31 C32 C33 C34 . . 171.6(10)
C32 C33 C34 C35 . 3_767 2.0(17)
C35 C35 C36 C32 3_767 . -3.0(19)
C34 C35 C36 C32 3_767 . 178.6(10)
C33 C32 C36 C35 . . 3.9(17)
C31 C32 C36 C35 . . -171.2(10)
Ho2 O13 C37 O14 . . -22.7(19)
Ho2 O13 C37 C38 . . 156.1(8)
Ho3 O14 C37 O13 . . 57.0(15)
Ho3 O14 C37 C38 . . -121.8(9)
O13 C37 C38 C48 . . -38.8(15)
O14 C37 C38 C48 . . 140.0(11)
O13 C37 C38 C39 . . 142.3(11)
O14 C37 C38 C39 . . -38.9(15)
C48 C38 C39 C40 . . 2.3(17)
C37 C38 C39 C40 . . -178.8(10)
C38 C39 C40 C41 . . -1.2(17)
C39 C40 C41 C42 . . 176.2(11)
C39 C40 C41 C47 . . -2.1(16)
C40 C41 C42 C43 . . -178.7(10)
C47 C41 C42 C43 . . -0.4(16)
C41 C42 C43 C45 . . -3.5(15)
C41 C42 C43 C44 . . 169.5(10)
Ho4 O16 C44 O15 3_766 . 22.1(14)
Ho4 O16 C44 C43 3_766 . -152.1(8)
C42 C43 C44 O15 . . -166.0(10)
C45 C43 C44 O15 . . 7.0(16)
C42 C43 C44 O16 . . 8.4(16)
C45 C43 C44 O16 . . -178.7(10)
C42 C43 C44 Ho4 . 3_766 -42(2)
C45 C43 C44 Ho4 . 3_766 130.7(14)
C42 C43 C45 C46 . . 4.1(16)
C44 C43 C45 C46 . . -169.1(10)
C43 C45 C46 C47 . . -0.7(16)
C42 C41 C47 C48 . . -174.1(9)
C40 C41 C47 C48 . . 4.3(15)
C42 C41 C47 C46 . . 3.8(15)
C40 C41 C47 C46 . . -177.8(10)
C45 C46 C47 C48 . . 174.6(10)
C45 C46 C47 C41 . . -3.3(16)
C39 C38 C48 C47 . . -0.1(17)
C37 C38 C48 C47 . . -179.0(10)
C41 C47 C48 C38 . . -3.3(16)
C46 C47 C48 C38 . . 178.9(11)
Ho4 O18 C49 O17 . . 17.4(18)
Ho4 O18 C49 C50 . . -165.5(8)
Ho3 O17 C49 O18 . . -83.7(14)
Ho3 O17 C49 C50 . . 99.1(11)
O18 C49 C50 C60 . . -165.1(10)
O17 C49 C50 C60 . . 12.2(15)
O18 C49 C50 C51 . . 11.2(16)
O17 C49 C50 C51 . . -171.4(10)
C60 C50 C51 C52 . . 3.5(16)
C49 C50 C51 C52 . . -172.8(9)
C50 C51 C52 C58 . . -2.0(15)
C50 C51 C52 C53 . . 176.9(10)
C51 C52 C53 C54 . . -172.7(10)
C58 C52 C53 C54 . . 6.2(16)
C52 C53 C54 C55 . . -2.1(16)
C53 C54 C55 C57 . . -2.5(17)
C53 C54 C55 C56 . . 168.0(10)
Ho2 O19 C56 O20 4_666 . -19.2(12)
Ho2 O19 C56 C55 4_666 . 153.9(8)
Ho2 O20 C56 O19 4_666 . 15.1(10)
Ho2 O20 C56 C55 4_666 . -157.9(10)
C57 C55 C56 O19 . . -12.4(16)
C54 C55 C56 O19 . . 177.0(10)
C57 C55 C56 O20 . . 161.0(10)
C54 C55 C56 O20 . . -9.6(16)
C57 C55 C56 Ho2 . 4_666 41(2)
C54 C55 C56 Ho2 . 4_666 -129.7(15)
C54 C55 C57 C58 . . 2.9(17)
C56 C55 C57 C58 . . -167.6(10)
C55 C57 C58 C52 . . 1.3(16)
C55 C57 C58 C59 . . 175.0(11)
C51 C52 C58 C57 . . 173.1(9)
C53 C52 C58 C57 . . -5.8(15)
C51 C52 C58 C59 . . -0.9(15)
C53 C52 C58 C59 . . -179.9(9)
C57 C58 C59 C60 . . -171.3(10)
C52 C58 C59 C60 . . 2.6(16)
C58 C59 C60 C50 . . -1.2(17)
C51 C50 C60 C59 . . -1.9(17)
C49 C50 C60 C59 . . 174.4(10)
Ho3 O21 C61 O22 . . 22.6(18)
Ho3 O21 C61 C62 . . -161.9(8)
Ho4 O22 C61 O21 . . -85.9(14)
Ho4 O22 C61 C62 . . 98.5(11)
O21 C61 C62 C72 . . 13.2(16)
O22 C61 C62 C72 . . -171.0(10)
O21 C61 C62 C63 . . -165.0(10)
O22 C61 C62 C63 . . 10.9(15)
C72 C62 C63 C64 . . -2.6(16)
C61 C62 C63 C64 . . 175.6(10)
C62 C63 C64 C65 . . -1.0(16)
C63 C64 C65 C66 . . -173.8(10)
C63 C64 C65 C71 . . 3.8(16)
C71 C65 C66 C67 . . -3.6(16)
C64 C65 C66 C67 . . 173.9(10)
C65 C66 C67 C69 . . 6.3(16)
C65 C66 C67 C68 . . -166.6(10)
Ho1 O23 C68 O24 4_665 . 21.2(11)
Ho1 O23 C68 C67 4_665 . -154.9(10)
Ho1 O24 C68 O23 4_665 . -26.8(13)
C66 C67 C68 O23 . . 159.0(11)
C69 C67 C68 O23 . . -13.5(17)
C66 C67 C68 O24 . . -17.2(16)
C69 C67 C68 O24 . . 170.3(11)
C66 C67 C68 Ho1 . 4_665 43(2)
C69 C67 C68 Ho1 . 4_665 -129.5(15)
C66 C67 C69 C70 . . -4.5(16)
C68 C67 C69 C70 . . 168.0(11)
C67 C69 C70 C71 . . -0.1(17)
C69 C70 C71 C72 . . -172.6(11)
C69 C70 C71 C65 . . 2.9(16)
C66 C65 C71 C70 . . -1.0(15)
C64 C65 C71 C70 . . -178.7(10)
C66 C65 C71 C72 . . 174.7(10)
C64 C65 C71 C72 . . -3.0(15)
C63 C62 C72 C71 . . 3.3(16)
C61 C62 C72 C71 . . -174.8(9)
C70 C71 C72 C62 . . 175.0(10)
C65 C71 C72 C62 . . -0.5(15)
