#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:47 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305373 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720583.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_7720583
loop_
_publ_author_name
'Mangundu, Patrick'
'Ho, Curtis C.'
'Mole, Richard A.'
'Korb, Marcus'
'Fuller, Rebecca O.'
_publ_section_title
;
 Cubane lanthanoid complexes with tridentate [O, PO, O]
 coordination using tris(5-tert-butyl-2-hydroxyphenyl)-phosphine
 oxide ligands: synthesis, characterisation, and magnetic behaviour.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5408
_journal_page_last               5415
_journal_paper_doi               10.1039/d5dt02969d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C128 H176 Ho4 O24 P4'
_chemical_formula_sum            'C128 H176 Ho4 O24 P4'
_chemical_formula_weight         2882.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.6346(6)
_cell_length_b                   10.5685(2)
_cell_length_c                   34.5274(6)
_cell_measurement_reflns_used    27412
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      75.2690
_cell_measurement_theta_min      2.5200
_cell_volume                     13024.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            90414
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.494
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_min         2.627
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       plate
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0840P)²+87.5827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9387
_reflns_number_total             11463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02969d5.cif
_cod_data_source_block           mk-w-tbuph-60fob
_cod_depositor_comments
'Adding full bibliography for 7720582--7720584.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720583
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.545
_shelx_estimated_absorpt_t_max   0.777
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_oxdiff_exptl_absorpt_empirical_full_max 2.291
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13183(14) 0.4764(5) 0.35990(15) 0.0354(11) Uani 1 1 d . . . . .
C2 C 0.13830(15) 0.5273(5) 0.32441(16) 0.0372(12) Uani 1 1 d . . . . .
C3 C 0.17114(15) 0.5924(5) 0.32543(17) 0.0406(13) Uani 1 1 d . . . . .
H3 H 0.176498 0.623414 0.301493 0.049 Uiso 1 1 calc R U . . .
C4 C 0.19666(16) 0.6127(6) 0.36187(18) 0.0468(14) Uani 1 1 d . . . . .
H4 H 0.218823 0.659694 0.362142 0.056 Uiso 1 1 calc R U . . .
C5 C 0.19053(15) 0.5662(6) 0.39763(17) 0.0426(13) Uani 1 1 d . . . . .
C6 C 0.15788(15) 0.4979(5) 0.39584(16) 0.0377(12) Uani 1 1 d . . . . .
H6 H 0.152981 0.464596 0.419715 0.045 Uiso 1 1 calc R U . . .
C7 C 0.21687(18) 0.5989(8) 0.43768(19) 0.0582(18) Uani 1 1 d . . . . .
C8 C 0.2183(3) 0.4910(15) 0.4664(3) 0.157(7) Uani 1 1 d . . . . .
H8A H 0.192911 0.472178 0.469463 0.236 Uiso 1 1 calc R U . . .
H8B H 0.228757 0.416090 0.456116 0.236 Uiso 1 1 calc R U . . .
H8C H 0.234123 0.514471 0.492194 0.236 Uiso 1 1 calc R U . . .
C9 C 0.2014(3) 0.7163(16) 0.4534(4) 0.169(8) Uani 1 1 d . . . . .
H9A H 0.175577 0.700280 0.455691 0.253 Uiso 1 1 calc R U . . .
H9B H 0.216844 0.737526 0.479650 0.253 Uiso 1 1 calc R U . . .
H9C H 0.201641 0.786958 0.435120 0.253 Uiso 1 1 calc R U . . .
C10 C 0.25589(19) 0.6229(8) 0.4342(2) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.256162 0.692922 0.415690 0.100 Uiso 1 1 calc R U . . .
H10B H 0.271338 0.644976 0.460390 0.100 Uiso 1 1 calc R U . . .
H10C H 0.265973 0.546596 0.424311 0.100 Uiso 1 1 calc R U . . .
C11 C 0.09278(15) 0.2433(5) 0.33206(15) 0.0368(12) Uani 1 1 d . . . . .
C12 C 0.05960(15) 0.1706(5) 0.32027(16) 0.0386(12) Uani 1 1 d . . . . .
C13 C 0.06190(16) 0.0591(6) 0.29882(16) 0.0405(12) Uani 1 1 d . . . . .
H13 H 0.040086 0.009087 0.289876 0.049 Uiso 1 1 calc R U . . .
C14 C 0.09506(17) 0.0215(6) 0.29063(18) 0.0452(13) Uani 1 1 d . . . . .
H14 H 0.095244 -0.052966 0.275290 0.054 Uiso 1 1 calc R U . . .
C15 C 0.12881(16) 0.0874(6) 0.30373(18) 0.0425(13) Uani 1 1 d . . . . .
C16 C 0.12653(15) 0.1993(5) 0.32444(17) 0.0404(12) Uani 1 1 d . . . . .
H16 H 0.148679 0.247436 0.333721 0.048 Uiso 1 1 calc R U . . .
C17 C 0.16641(17) 0.0421(6) 0.2965(2) 0.0502(15) Uani 1 1 d . . . . .
C18 C 0.1615(2) -0.0759(7) 0.2703(3) 0.070(2) Uani 1 1 d . . . . .
H18A H 0.185889 -0.102870 0.266136 0.105 Uiso 1 1 calc R U . . .
H18B H 0.150549 -0.144006 0.283281 0.105 Uiso 1 1 calc R U . . .
H18C H 0.144748 -0.056491 0.244547 0.105 Uiso 1 1 calc R U . . .
C19 C 0.1926(2) 0.0129(8) 0.3368(2) 0.070(2) Uani 1 1 d . . . . .
H19A H 0.195625 0.088964 0.353483 0.105 Uiso 1 1 calc R U . . .
H19B H 0.181797 -0.055079 0.349986 0.105 Uiso 1 1 calc R U . . .
H19C H 0.217066 -0.013742 0.332750 0.105 Uiso 1 1 calc R U . . .
C20 C 0.18380(18) 0.1446(7) 0.2749(2) 0.0576(17) Uani 1 1 d . . . . .
H20A H 0.187412 0.222050 0.290957 0.086 Uiso 1 1 calc R U . . .
H20B H 0.208057 0.115199 0.270932 0.086 Uiso 1 1 calc R U . . .
H20C H 0.167058 0.162186 0.249079 0.086 Uiso 1 1 calc R U . . .
C21 C 0.08799(15) 0.3486(5) 0.40738(16) 0.0372(12) Uani 1 1 d . . . . .
C22 C 0.06855(16) 0.4169(6) 0.43138(16) 0.0425(13) Uani 1 1 d . . . . .
C23 C 0.07311(19) 0.3807(7) 0.47116(18) 0.0542(16) Uani 1 1 d . . . . .
H23 H 0.058988 0.422149 0.487351 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0978(2) 0.2856(7) 0.48731(19) 0.0578(17) Uani 1 1 d . . . . .
H24 H 0.100768 0.264658 0.514596 0.069 Uiso 1 1 calc R U . . .
C25 C 0.11850(18) 0.2196(6) 0.46460(18) 0.0504(15) Uani 1 1 d . . . . .
C26 C 0.11248(17) 0.2505(6) 0.42459(17) 0.0449(13) Uani 1 1 d . . . . .
H26 H 0.125299 0.203893 0.408206 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1473(2) 0.1202(7) 0.4840(2) 0.0648(19) Uani 1 1 d . . . . .
C28 C 0.1286(3) 0.0139(9) 0.5007(3) 0.095(3) Uani 1 1 d . . . . .
H28A H 0.147511 -0.048541 0.512967 0.143 Uiso 1 1 calc R U . . .
H28B H 0.116075 0.047011 0.520838 0.143 Uiso 1 1 calc R U . . .
H28C H 0.110129 -0.026408 0.479348 0.143 Uiso 1 1 calc R U . . .
C29 C 0.1693(3) 0.0669(8) 0.4548(3) 0.080(3) Uani 1 1 d . . . . .
H29A H 0.181488 0.136293 0.443806 0.120 Uiso 1 1 calc R U . . .
H29B H 0.188303 0.007556 0.468800 0.120 Uiso 1 1 calc R U . . .
H29C H 0.152084 0.022574 0.433207 0.120 Uiso 1 1 calc R U . . .
C30 C 0.1761(3) 0.1836(9) 0.5180(2) 0.084(3) Uani 1 1 d . . . . .
H30A H 0.188392 0.253388 0.507217 0.126 Uiso 1 1 calc R U . . .
H30B H 0.163236 0.216509 0.537870 0.126 Uiso 1 1 calc R U . . .
H30C H 0.194882 0.121210 0.530365 0.126 Uiso 1 1 calc R U . . .
C31 C 0.05902(14) 0.7254(5) 0.16713(16) 0.0353(11) Uani 1 1 d . . . . .
C32 C 0.05376(14) 0.7994(5) 0.19998(15) 0.0354(11) Uani 1 1 d . . . . .
C33 C 0.03208(16) 0.9079(5) 0.19148(17) 0.0399(12) Uani 1 1 d . . . . .
H33 H 0.027511 0.958066 0.212732 0.048 Uiso 1 1 calc R U . . .
C34 C 0.01683(16) 0.9451(6) 0.15229(18) 0.0449(13) Uani 1 1 d . . . . .
H34 H 0.001765 1.019106 0.147665 0.054 Uiso 1 1 calc R U . . .
C35 C 0.02305(16) 0.8766(5) 0.11963(16) 0.0386(12) Uani 1 1 d . . . . .
C36 C 0.04412(15) 0.7665(5) 0.12807(15) 0.0362(11) Uani 1 1 d . . . . .
H36 H 0.048605 0.717192 0.106611 0.043 Uiso 1 1 calc R U . . .
C37 C 0.00866(18) 0.9199(6) 0.07656(17) 0.0457(14) Uani 1 1 d . . . . .
C38 C -0.0126(3) 0.8140(8) 0.0520(2) 0.078(2) Uani 1 1 d . . . . .
H38A H -0.033869 0.789277 0.063154 0.117 Uiso 1 1 calc R U . . .
H38B H -0.021699 0.842839 0.024577 0.117 Uiso 1 1 calc R U . . .
H38C H 0.004099 0.741271 0.052438 0.117 Uiso 1 1 calc R U . . .
C39 C 0.0414(2) 0.9595(9) 0.0601(2) 0.077(2) Uani 1 1 d . . . . .
H39A H 0.054906 1.028171 0.076359 0.116 Uiso 1 1 calc R U . . .
H39B H 0.058310 0.887279 0.060557 0.116 Uiso 1 1 calc R U . . .
H39C H 0.032511 0.988847 0.032696 0.116 Uiso 1 1 calc R U . . .
C40 C -0.0177(3) 1.0345(8) 0.0749(2) 0.074(2) Uani 1 1 d . . . . .
H40A H -0.039359 1.010291 0.085540 0.111 Uiso 1 1 calc R U . . .
H40B H -0.004238 1.103858 0.090788 0.111 Uiso 1 1 calc R U . . .
H40C H -0.026356 1.062270 0.047243 0.111 Uiso 1 1 calc R U . . .
C41 C 0.07715(15) 0.4917(5) 0.13255(15) 0.0361(11) Uani 1 1 d . . . . .
C42 C 0.04101(16) 0.4427(6) 0.11660(16) 0.0393(12) Uani 1 1 d . . . . .
C43 C 0.03442(17) 0.3780(5) 0.08021(17) 0.0405(12) Uani 1 1 d . . . . .
H43 H 0.010008 0.348371 0.068205 0.049 Uiso 1 1 calc R U . . .
C44 C 0.06436(19) 0.3574(6) 0.06175(19) 0.0498(15) Uani 1 1 d . . . . .
H44 H 0.059687 0.312382 0.037316 0.060 Uiso 1 1 calc R U . . .
C45 C 0.10071(18) 0.4003(6) 0.07770(19) 0.0477(14) Uani 1 1 d . . . . .
C46 C 0.10592(17) 0.4681(6) 0.11288(18) 0.0440(13) Uani 1 1 d . . . . .
H46 H 0.130220 0.500031 0.124198 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1339(2) 0.3647(7) 0.0598(2) 0.0596(18) Uani 1 1 d . . . . .
C48 C 0.1603(3) 0.4757(9) 0.0609(3) 0.089(3) Uani 1 1 d . . . . .
H48A H 0.146828 0.546107 0.045529 0.133 Uiso 1 1 calc R U . . .
H48B H 0.169831 0.502483 0.088507 0.133 Uiso 1 1 calc R U . . .
H48C H 0.181294 0.450321 0.049380 0.133 Uiso 1 1 calc R U . . .
C49 C 0.1537(3) 0.2558(10) 0.0831(3) 0.090(3) Uani 1 1 d . . . . .
H49A H 0.136224 0.185024 0.082038 0.135 Uiso 1 1 calc R U . . .
H49B H 0.174679 0.229398 0.071650 0.135 Uiso 1 1 calc R U . . .
H49C H 0.163216 0.281560 0.110777 0.135 Uiso 1 1 calc R U . . .
C50 C 0.1206(3) 0.3234(10) 0.0162(2) 0.084(3) Uani 1 1 d . . . . .
H50A H 0.107510 0.393825 0.000510 0.125 Uiso 1 1 calc R U . . .
H50B H 0.142305 0.298861 0.005721 0.125 Uiso 1 1 calc R U . . .
H50C H 0.103533 0.251221 0.014596 0.125 Uiso 1 1 calc R U . . .
C51 C 0.13294(15) 0.6168(5) 0.19187(16) 0.0375(12) Uani 1 1 d . . . . .
C52 C 0.15966(16) 0.5415(6) 0.21710(17) 0.0456(14) Uani 1 1 d . . . . .
C53 C 0.19698(17) 0.5698(8) 0.2216(2) 0.0580(18) Uani 1 1 d . . . . .
H53 H 0.215216 0.520912 0.239313 0.070 Uiso 1 1 calc R U . . .
C54 C 0.20833(17) 0.6676(8) 0.2010(2) 0.0597(18) Uani 1 1 d . . . . .
H54 H 0.234392 0.683517 0.204527 0.072 Uiso 1 1 calc R U . . .
C55 C 0.18310(16) 0.7446(6) 0.17494(17) 0.0449(13) Uani 1 1 d . . . . .
C56 C 0.14543(16) 0.7184(6) 0.17153(17) 0.0420(13) Uani 1 1 d . . . . .
H56 H 0.127326 0.770580 0.154895 0.050 Uiso 1 1 calc R U . . .
C57 C 0.19711(18) 0.8496(6) 0.1518(2) 0.0518(15) Uani 1 1 d . . . . .
C58 C 0.2242(2) 0.7929(8) 0.1285(2) 0.068(2) Uani 1 1 d . . . . .
H58A H 0.211188 0.728595 0.110043 0.102 Uiso 1 1 calc R U . . .
H58B H 0.233377 0.860043 0.113529 0.102 Uiso 1 1 calc R U . . .
H58C H 0.245487 0.754038 0.147064 0.102 Uiso 1 1 calc R U . . .
C59 C 0.2172(3) 0.9492(9) 0.1805(3) 0.091(3) Uani 1 1 d . . . . .
H59A H 0.237653 0.909649 0.199860 0.137 Uiso 1 1 calc R U . . .
H59B H 0.227337 1.014349 0.165651 0.137 Uiso 1 1 calc R U . . .
H59C H 0.199451 0.988025 0.194372 0.137 Uiso 1 1 calc R U . . .
C60 C 0.1654(2) 0.9109(7) 0.1218(3) 0.070(2) Uani 1 1 d . . . . .
H60A H 0.152390 0.846471 0.103274 0.105 Uiso 1 1 calc R U . . .
H60B H 0.147645 0.949707 0.135691 0.105 Uiso 1 1 calc R U . . .
H60C H 0.175531 0.976031 0.106970 0.105 Uiso 1 1 calc R U . . .
C61 C 0.07087(18) 0.7612(7) 0.35966(18) 0.0514(15) Uani 1 1 d . . . . .
H61A H 0.066547 0.678255 0.371203 0.062 Uiso 1 1 calc R U . . .
H61B H 0.049876 0.817887 0.361692 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1074(2) 0.8170(8) 0.3829(2) 0.068(2) Uani 1 1 d . . . . .
H62A H 0.106209 0.827308 0.410786 0.102 Uiso 1 1 calc R U . . .
H62B H 0.128134 0.760239 0.381198 0.102 Uiso 1 1 calc R U . . .
H62C H 0.111485 0.899678 0.371701 0.102 Uiso 1 1 calc R U . . .
C63 C 0.08866(16) 0.2033(6) 0.19830(19) 0.0486(14) Uani 1 1 d . . . . .
H63A H 0.094593 0.143636 0.220941 0.058 Uiso 1 1 calc R U . . .
H63B H 0.101623 0.284224 0.206846 0.058 Uiso 1 1 calc R U . . .
C64 C 0.1026(2) 0.1503(7) 0.1639(2) 0.0619(18) Uani 1 1 d . . . . .
H64A H 0.129669 0.136704 0.171989 0.093 Uiso 1 1 calc R U . . .
H64B H 0.090016 0.069567 0.155742 0.093 Uiso 1 1 calc R U . . .
H64C H 0.097037 0.209986 0.141664 0.093 Uiso 1 1 calc R U . . .
O1 O 0.00104(9) 0.5928(3) 0.21320(10) 0.0346(8) Uani 1 1 d . . . . .
H1 H 0.002486 0.656485 0.192165 0.042 Uiso 1 1 calc R U . . .
O2 O 0.03561(9) 0.3806(3) 0.25968(10) 0.0331(8) Uani 1 1 d . . . . .
H2 H 0.056344 0.317164 0.266215 0.040 Uiso 1 1 calc R U . . .
O3 O 0.05594(10) 0.4672(4) 0.33597(10) 0.0361(8) Uani 1 1 d . . . . .
O4 O 0.11322(10) 0.5100(4) 0.28985(10) 0.0380(8) Uani 1 1 d . . . . .
O5 O 0.02739(10) 0.2085(3) 0.32710(11) 0.0376(8) Uani 1 1 d . . . . .
O6 O 0.04693(11) 0.5192(4) 0.41841(11) 0.0436(9) Uani 1 1 d . . . . .
H6A H 0.029950 0.498814 0.398706 0.065 Uiso 1 1 calc R U . . .
O7 O 0.07004(10) 0.5029(3) 0.20894(10) 0.0359(8) Uani 1 1 d . . . . .
O8 O 0.06767(10) 0.7625(3) 0.23712(10) 0.0369(8) Uani 1 1 d . . . . .
O9 O 0.01323(10) 0.4600(4) 0.13552(10) 0.0374(8) Uani 1 1 d . . . . .
O10 O 0.15055(11) 0.4393(4) 0.23718(12) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.127506 0.440673 0.236573 0.068 Uiso 1 1 calc R U . . .
O11 O 0.07179(11) 0.7448(4) 0.31825(11) 0.0433(9) Uani 1 1 d . . . . .
H11 H 0.081884 0.817637 0.308339 0.052 Uiso 1 1 calc R U . . .
O12 O 0.04851(10) 0.2247(4) 0.18741(12) 0.0428(9) Uani 1 1 d . . . . .
H12 H 0.036028 0.153495 0.173680 0.051 Uiso 1 1 calc R U . . .
P1 P 0.08942(4) 0.38955(13) 0.35728(4) 0.0338(3) Uani 1 1 d . . . . .
P2 P 0.08381(4) 0.57929(13) 0.17770(4) 0.0332(3) Uani 1 1 d . . . . .
Ho1 Ho 0.05541(2) 0.58915(4) 0.26828(2) 0.03525(13) Uani 1 1 d . . . . .
Ho2 Ho 0.00509(2) 0.38383(4) 0.19371(2) 0.03533(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 0 0.0660
-1 -1 1 0.0479
-9 0 22 0.0339
9 -1 -22 0.0300
-7 7 0 0.0630
24 0 -3 0.0398
-24 0 3 0.0096
19 -1 8 0.0263
-19 2 -8 0.0266
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
C6 C1 C2 119.6(5) . . ?
C6 C1 P1 122.5(4) . . ?
C2 C1 P1 117.9(4) . . ?
O4 C2 C3 120.5(5) . . ?
O4 C2 C1 120.4(5) . . ?
C3 C2 C1 119.1(5) . . ?
C2 C3 C4 120.0(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 117.0(5) . . ?
C6 C5 C7 121.2(5) . . ?
C4 C5 C7 121.6(5) . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C10 C7 C8 107.0(7) . . ?
C10 C7 C9 109.6(8) . . ?
C8 C7 C9 110.2(11) . . ?
C10 C7 C5 112.8(5) . . ?
C8 C7 C5 110.1(6) . . ?
C9 C7 C5 107.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.2(5) . . ?
C16 C11 P1 122.6(4) . . ?
C12 C11 P1 117.3(4) . . ?
O5 C12 C13 120.8(5) . . ?
O5 C12 C11 121.9(5) . . ?
C13 C12 C11 117.2(5) . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 123.3(6) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 115.9(5) . . ?
C16 C15 C17 120.6(5) . . ?
C14 C15 C17 123.6(5) . . ?
C15 C16 C11 122.4(5) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
C18 C17 C15 111.1(5) . . ?
C18 C17 C19 109.9(6) . . ?
C15 C17 C19 108.5(6) . . ?
C18 C17 C20 107.2(6) . . ?
C15 C17 C20 110.2(5) . . ?
C19 C17 C20 109.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 P1 124.9(4) . . ?
C26 C21 P1 115.4(4) . . ?
O6 C22 C23 118.3(6) . . ?
O6 C22 C21 123.4(5) . . ?
C23 C22 C21 118.3(6) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 117.2(6) . . ?
C26 C25 C27 122.4(6) . . ?
C24 C25 C27 120.4(6) . . ?
C25 C26 C21 122.3(6) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
C28 C27 C25 110.8(7) . . ?
C28 C27 C29 109.3(7) . . ?
C25 C27 C29 112.2(6) . . ?
C28 C27 C30 109.0(7) . . ?
C25 C27 C30 108.7(6) . . ?
C29 C27 C30 106.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 120.1(5) . . ?
C36 C31 P2 122.2(4) . . ?
C32 C31 P2 117.7(4) . . ?
O8 C32 C33 121.6(5) . . ?
O8 C32 C31 121.0(5) . . ?
C33 C32 C31 117.3(5) . . ?
C32 C33 C34 121.4(5) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 122.1(5) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 116.5(5) . . ?
C36 C35 C37 120.5(5) . . ?
C34 C35 C37 123.0(5) . . ?
C35 C36 C31 122.5(5) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
C39 C37 C38 110.5(7) . . ?
C39 C37 C35 108.8(5) . . ?
C38 C37 C35 110.2(5) . . ?
C39 C37 C40 108.4(6) . . ?
C38 C37 C40 108.8(6) . . ?
C35 C37 C40 110.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 119.2(5) . . ?
C46 C41 P2 123.2(4) . . ?
C42 C41 P2 117.6(4) . . ?
O9 C42 C43 120.5(5) . . ?
O9 C42 C41 120.5(5) . . ?
C43 C42 C41 119.0(5) . . ?
C42 C43 C44 119.2(6) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 122.9(6) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C44 116.4(5) . . ?
C46 C45 C47 121.1(6) . . ?
C44 C45 C47 122.3(6) . . ?
C45 C46 C41 123.2(6) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C49 C47 C48 110.6(8) . . ?
C49 C47 C45 107.9(6) . . ?
C48 C47 C45 111.1(6) . . ?
C49 C47 C50 108.4(7) . . ?
C48 C47 C50 107.6(7) . . ?
C45 C47 C50 111.2(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 118.7(5) . . ?
C52 C51 P2 124.0(5) . . ?
C56 C51 P2 116.6(4) . . ?
O10 C52 C53 117.7(5) . . ?
O10 C52 C51 123.2(5) . . ?
C53 C52 C51 119.0(6) . . ?
C54 C53 C52 121.0(6) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 122.7(6) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C56 C55 C54 116.1(6) . . ?
C56 C55 C57 123.2(5) . . ?
C54 C55 C57 120.7(5) . . ?
C55 C56 C51 122.5(5) . . ?
C55 C56 H56 118.8 . . ?
C51 C56 H56 118.8 . . ?
C59 C57 C60 109.5(7) . . ?
C59 C57 C55 109.6(6) . . ?
C60 C57 C55 111.9(5) . . ?
C59 C57 C58 109.7(6) . . ?
C60 C57 C58 107.1(6) . . ?
C55 C57 C58 109.0(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O11 C61 C62 110.8(6) . . ?
O11 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
O11 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 C63 C64 111.0(5) . . ?
O12 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
O12 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Ho1 O1 Ho2 100.64(14) 2 . ?
Ho1 O1 Ho1 114.40(14) 2 . ?
Ho2 O1 Ho1 96.72(13) . . ?
Ho1 O1 H1 114.3 2 . ?
Ho2 O1 H1 114.3 . . ?
Ho1 O1 H1 114.3 . . ?
Ho2 O2 Ho1 100.43(13) . . ?
Ho2 O2 Ho2 114.97(14) . 2 ?
Ho1 O2 Ho2 97.05(13) . 2 ?
Ho2 O2 H2 114.1 . . ?
Ho1 O2 H2 114.1 . . ?
Ho2 O2 H2 114.1 2 . ?
P1 O3 Ho2 125.4(2) . 2 ?
P1 O3 Ho1 122.07(19) . . ?
Ho2 O3 Ho1 88.92(11) 2 . ?
C2 O4 Ho1 130.5(3) . . ?
C12 O5 Ho2 129.0(3) . 2 ?
C22 O6 H6A 109.5 . . ?
P2 O7 Ho1 125.1(2) . . ?
P2 O7 Ho2 122.69(19) . . ?
Ho1 O7 Ho2 89.22(11) . . ?
C32 O8 Ho1 129.4(3) . . ?
C42 O9 Ho2 131.0(3) . . ?
C52 O10 H10 109.5 . . ?
C61 O11 Ho1 138.2(4) . . ?
C61 O11 H11 110.9 . . ?
Ho1 O11 H11 110.9 . . ?
C63 O12 Ho2 138.8(4) . . ?
C63 O12 H12 110.6 . . ?
Ho2 O12 H12 110.6 . . ?
O3 P1 C1 110.1(2) . . ?
O3 P1 C11 111.5(2) . . ?
C1 P1 C11 108.2(2) . . ?
O3 P1 C21 113.6(2) . . ?
C1 P1 C21 106.8(2) . . ?
C11 P1 C21 106.3(3) . . ?
O7 P2 C41 110.0(2) . . ?
O7 P2 C31 111.7(2) . . ?
C41 P2 C31 107.9(3) . . ?
O7 P2 C51 113.3(2) . . ?
C41 P2 C51 106.5(3) . . ?
C31 P2 C51 107.2(3) . . ?
O8 Ho1 O4 100.93(14) . . ?
O8 Ho1 O1 114.43(13) . 2 ?
O4 Ho1 O1 139.07(13) . 2 ?
O8 Ho1 O2 144.45(12) . . ?
O4 Ho1 O2 86.15(13) . . ?
O1 Ho1 O2 77.10(12) 2 . ?
O8 Ho1 O11 74.53(13) . . ?
O4 Ho1 O11 87.23(14) . . ?
O1 Ho1 O11 83.19(13) 2 . ?
O2 Ho1 O11 140.96(13) . . ?
O8 Ho1 O7 78.01(13) . . ?
O4 Ho1 O7 76.53(12) . . ?
O1 Ho1 O7 128.99(12) 2 . ?
O2 Ho1 O7 69.80(12) . . ?
O11 Ho1 O7 144.66(13) . . ?
O8 Ho1 O1 80.02(13) . . ?
O4 Ho1 O1 144.49(12) . . ?
O1 Ho1 O1 65.57(14) 2 . ?
O2 Ho1 O1 74.74(12) . . ?
O11 Ho1 O1 126.18(13) . . ?
O7 Ho1 O1 68.91(12) . . ?
O8 Ho1 O3 149.47(12) . . ?
O4 Ho1 O3 73.07(12) . . ?
O1 Ho1 O3 66.01(11) 2 . ?
O2 Ho1 O3 65.97(11) . . ?
O11 Ho1 O3 75.29(12) . . ?
O7 Ho1 O3 127.11(12) . . ?
O1 Ho1 O3 122.54(11) . . ?
O8 Ho1 Ho2 106.35(9) . . ?
O4 Ho1 Ho2 108.07(10) . . ?
O1 Ho1 Ho2 81.92(9) 2 . ?
O2 Ho1 Ho2 39.60(8) . . ?
O11 Ho1 Ho2 163.92(10) . . ?
O7 Ho1 Ho2 48.00(9) . . ?
O1 Ho1 Ho2 40.56(9) . . ?
O3 Ho1 Ho2 103.91(8) . . ?
O8 Ho1 Ho2 153.21(9) . 2 ?
O4 Ho1 Ho2 105.68(10) . 2 ?
O1 Ho1 Ho2 39.94(9) 2 2 ?
O2 Ho1 Ho2 42.64(8) . 2 ?
O11 Ho1 Ho2 103.44(9) . 2 ?
O7 Ho1 Ho2 111.05(9) . 2 ?
O1 Ho1 Ho2 80.16(9) . 2 ?
O3 Ho1 Ho2 42.57(7) . 2 ?
Ho2 Ho1 Ho2 68.268(14) . 2 ?
O8 Ho1 Ho1 98.62(9) . 2 ?
O4 Ho1 Ho1 157.98(10) . 2 ?
O1 Ho1 Ho1 33.79(8) 2 2 ?
O2 Ho1 Ho1 72.02(8) . 2 ?
O11 Ho1 Ho1 107.79(10) . 2 ?
O7 Ho1 Ho1 97.88(9) . 2 ?
O1 Ho1 Ho1 31.81(8) . 2 ?
O3 Ho1 Ho1 94.80(8) . 2 ?
Ho2 Ho1 Ho1 56.128(10) . 2 ?
Ho2 Ho1 Ho1 55.934(10) 2 2 ?
O5 Ho2 O9 100.25(14) 2 . ?
O5 Ho2 O2 114.29(13) 2 . ?
O9 Ho2 O2 139.32(13) . . ?
O5 Ho2 O1 144.92(12) 2 . ?
O9 Ho2 O1 87.05(13) . . ?
O2 Ho2 O1 77.05(12) . . ?
O5 Ho2 O12 72.54(13) 2 . ?
O9 Ho2 O12 86.83(14) . . ?
O2 Ho2 O12 83.88(13) . . ?
O1 Ho2 O12 142.47(13) . . ?
O5 Ho2 O3 77.89(13) 2 2 ?
O9 Ho2 O3 77.63(12) . 2 ?
O2 Ho2 O3 128.66(12) . 2 ?
O1 Ho2 O3 70.21(12) . 2 ?
O12 Ho2 O3 143.41(13) . 2 ?
O5 Ho2 O2 80.75(12) 2 2 ?
O9 Ho2 O2 145.41(12) . 2 ?
O2 Ho2 O2 65.01(14) . 2 ?
O1 Ho2 O2 74.49(12) . 2 ?
O12 Ho2 O2 125.37(13) . 2 ?
O3 Ho2 O2 68.72(12) 2 2 ?
O5 Ho2 O7 148.41(12) 2 . ?
O9 Ho2 O7 73.25(12) . . ?
O2 Ho2 O7 66.07(11) . . ?
O1 Ho2 O7 66.57(11) . . ?
O12 Ho2 O7 76.21(12) . . ?
O3 Ho2 O7 128.31(12) 2 . ?
O2 Ho2 O7 122.39(11) 2 . ?
O5 Ho2 Ho1 153.29(10) 2 . ?
O9 Ho2 Ho1 106.14(10) . . ?
O2 Ho2 Ho1 39.98(9) . . ?
O1 Ho2 Ho1 42.72(8) . . ?
O12 Ho2 Ho1 104.60(9) . . ?
O3 Ho2 Ho1 111.46(9) 2 . ?
O2 Ho2 Ho1 79.86(8) 2 . ?
O7 Ho2 Ho1 42.78(8) . . ?
O5 Ho2 Ho1 107.10(9) 2 2 ?
O9 Ho2 Ho1 109.32(10) . 2 ?
O2 Ho2 Ho1 81.26(9) . 2 ?
O1 Ho2 Ho1 39.42(9) . 2 ?
O12 Ho2 Ho1 163.40(10) . 2 ?
O3 Ho2 Ho1 48.51(9) 2 2 ?
O2 Ho2 Ho1 40.30(9) 2 2 ?
O7 Ho2 Ho1 104.16(8) . 2 ?
Ho1 Ho2 Ho1 67.939(13) . 2 ?
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
C1 C6 1.403(7) . ?
C1 C2 1.406(8) . ?
C1 P1 1.789(5) . ?
C2 O4 1.345(6) . ?
C2 C3 1.379(8) . ?
C3 C4 1.405(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(8) . ?
C5 C7 1.537(8) . ?
C6 H6 0.9500 . ?
C7 C10 1.483(9) . ?
C7 C8 1.503(13) . ?
C7 C9 1.516(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.400(8) . ?
C11 C12 1.418(8) . ?
C11 P1 1.792(6) . ?
C12 O5 1.317(7) . ?
C12 C13 1.404(8) . ?
C13 C14 1.367(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(8) . ?
C15 C17 1.531(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.528(10) . ?
C17 C19 1.532(10) . ?
C17 C20 1.534(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.407(8) . ?
C21 C26 1.412(8) . ?
C21 P1 1.795(5) . ?
C22 O6 1.356(7) . ?
C22 C23 1.399(8) . ?
C23 C24 1.383(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(8) . ?
C25 C27 1.531(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.497(12) . ?
C27 C29 1.532(12) . ?
C27 C30 1.543(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.405(7) . ?
C31 C32 1.426(7) . ?
C31 P2 1.787(5) . ?
C32 O8 1.327(6) . ?
C32 C33 1.388(8) . ?
C33 C34 1.399(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(8) . ?
C35 C37 1.531(8) . ?
C36 H36 0.9500 . ?
C37 C39 1.499(10) . ?
C37 C38 1.509(10) . ?
C37 C40 1.543(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.399(8) . ?
C41 C42 1.413(8) . ?
C41 P2 1.782(5) . ?
C42 O9 1.340(7) . ?
C42 C43 1.403(8) . ?
C43 C44 1.404(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(9) . ?
C45 C47 1.529(8) . ?
C46 H46 0.9500 . ?
C47 C49 1.495(12) . ?
C47 C48 1.516(11) . ?
C47 C50 1.537(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.402(8) . ?
C51 C56 1.414(8) . ?
C51 P2 1.800(5) . ?
C52 O10 1.365(7) . ?
C52 C53 1.373(9) . ?
C53 C54 1.372(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.396(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(8) . ?
C55 C57 1.522(9) . ?
C56 H56 0.9500 . ?
C57 C59 1.516(11) . ?
C57 C60 1.519(10) . ?
C57 C58 1.535(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O11 1.448(7) . ?
C61 C62 1.517(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 O12 1.451(7) . ?
C63 C64 1.501(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O1 Ho1 2.299(3) 2 ?
O1 Ho2 2.324(4) . ?
O1 Ho1 2.425(3) . ?
O1 H1 1.0000 . ?
O2 Ho2 2.300(3) . ?
O2 Ho1 2.319(4) . ?
O2 Ho2 2.428(3) 2 ?
O2 H2 1.0000 . ?
O3 P1 1.521(4) . ?
O3 Ho2 2.407(3) 2 ?
O3 Ho1 2.665(4) . ?
O4 Ho1 2.242(3) . ?
O5 Ho2 2.232(4) 2 ?
O6 H6A 0.8400 . ?
O7 P2 1.521(4) . ?
O7 Ho1 2.411(3) . ?
O7 Ho2 2.638(4) . ?
O8 Ho1 2.221(4) . ?
O9 Ho2 2.246(4) . ?
O10 H10 0.8400 . ?
O11 Ho1 2.362(4) . ?
O11 H11 0.9500 . ?
O12 Ho2 2.358(4) . ?
O12 H12 0.9500 . ?
Ho1 Ho2 3.5491(5) . ?
Ho1 Ho2 3.5572(6) 2 ?
Ho1 Ho1 3.9707(7) 2 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O4 -178.5(5) . . . . ?
P1 C1 C2 O4 -0.3(7) . . . . ?
C6 C1 C2 C3 3.2(8) . . . . ?
P1 C1 C2 C3 -178.6(4) . . . . ?
O4 C2 C3 C4 178.3(5) . . . . ?
C1 C2 C3 C4 -3.3(8) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C3 C4 C5 C7 -174.5(6) . . . . ?
C4 C5 C6 C1 -0.3(9) . . . . ?
C7 C5 C6 C1 174.4(6) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
P1 C1 C6 C5 -179.5(5) . . . . ?
C6 C5 C7 C10 156.4(7) . . . . ?
C4 C5 C7 C10 -29.2(10) . . . . ?
C6 C5 C7 C8 37.0(10) . . . . ?
C4 C5 C7 C8 -148.6(9) . . . . ?
C6 C5 C7 C9 -82.9(11) . . . . ?
C4 C5 C7 C9 91.5(10) . . . . ?
C16 C11 C12 O5 179.6(5) . . . . ?
P1 C11 C12 O5 0.5(7) . . . . ?
C16 C11 C12 C13 -3.9(8) . . . . ?
P1 C11 C12 C13 177.0(4) . . . . ?
O5 C12 C13 C14 178.0(5) . . . . ?
C11 C12 C13 C14 1.5(8) . . . . ?
C12 C13 C14 C15 2.1(9) . . . . ?
C13 C14 C15 C16 -3.0(9) . . . . ?
C13 C14 C15 C17 176.7(6) . . . . ?
C14 C15 C16 C11 0.5(9) . . . . ?
C17 C15 C16 C11 -179.2(6) . . . . ?
C12 C11 C16 C15 3.0(8) . . . . ?
P1 C11 C16 C15 -178.0(5) . . . . ?
C16 C15 C17 C18 -175.1(6) . . . . ?
C14 C15 C17 C18 5.2(9) . . . . ?
C16 C15 C17 C19 63.9(8) . . . . ?
C14 C15 C17 C19 -115.8(7) . . . . ?
C16 C15 C17 C20 -56.5(8) . . . . ?
C14 C15 C17 C20 123.9(7) . . . . ?
C26 C21 C22 O6 174.3(5) . . . . ?
P1 C21 C22 O6 3.4(8) . . . . ?
C26 C21 C22 C23 -2.8(8) . . . . ?
P1 C21 C22 C23 -173.7(5) . . . . ?
O6 C22 C23 C24 -173.2(6) . . . . ?
C21 C22 C23 C24 4.0(10) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C23 C24 C25 C26 -1.9(10) . . . . ?
C23 C24 C25 C27 176.4(7) . . . . ?
C24 C25 C26 C21 3.1(10) . . . . ?
C27 C25 C26 C21 -175.2(6) . . . . ?
C22 C21 C26 C25 -0.8(9) . . . . ?
P1 C21 C26 C25 171.0(5) . . . . ?
C26 C25 C27 C28 -119.4(8) . . . . ?
C24 C25 C27 C28 62.4(9) . . . . ?
C26 C25 C27 C29 3.1(10) . . . . ?
C24 C25 C27 C29 -175.2(7) . . . . ?
C26 C25 C27 C30 120.9(8) . . . . ?
C24 C25 C27 C30 -57.3(10) . . . . ?
C36 C31 C32 O8 -179.9(5) . . . . ?
P2 C31 C32 O8 1.8(7) . . . . ?
C36 C31 C32 C33 3.1(8) . . . . ?
P2 C31 C32 C33 -175.3(4) . . . . ?
O8 C32 C33 C34 -178.7(5) . . . . ?
C31 C32 C33 C34 -1.6(8) . . . . ?
C32 C33 C34 C35 -1.1(9) . . . . ?
C33 C34 C35 C36 2.3(9) . . . . ?
C33 C34 C35 C37 -176.1(5) . . . . ?
C34 C35 C36 C31 -0.8(8) . . . . ?
C37 C35 C36 C31 177.7(5) . . . . ?
C32 C31 C36 C35 -1.9(8) . . . . ?
P2 C31 C36 C35 176.4(4) . . . . ?
C36 C35 C37 C39 -68.1(8) . . . . ?
C34 C35 C37 C39 110.3(7) . . . . ?
C36 C35 C37 C38 53.1(8) . . . . ?
C34 C35 C37 C38 -128.5(7) . . . . ?
C36 C35 C37 C40 173.2(6) . . . . ?
C34 C35 C37 C40 -8.4(9) . . . . ?
C46 C41 C42 O9 177.6(5) . . . . ?
P2 C41 C42 O9 -1.4(7) . . . . ?
C46 C41 C42 C43 -3.7(8) . . . . ?
P2 C41 C42 C43 177.3(4) . . . . ?
O9 C42 C43 C44 -177.8(5) . . . . ?
C41 C42 C43 C44 3.5(8) . . . . ?
C42 C43 C44 C45 -0.9(10) . . . . ?
C43 C44 C45 C46 -1.4(10) . . . . ?
C43 C44 C45 C47 173.0(6) . . . . ?
C44 C45 C46 C41 1.3(9) . . . . ?
C47 C45 C46 C41 -173.2(6) . . . . ?
C42 C41 C46 C45 1.3(9) . . . . ?
P2 C41 C46 C45 -179.8(5) . . . . ?
C46 C45 C47 C49 76.8(9) . . . . ?
C44 C45 C47 C49 -97.3(8) . . . . ?
C46 C45 C47 C48 -44.6(10) . . . . ?
C44 C45 C47 C48 141.3(7) . . . . ?
C46 C45 C47 C50 -164.5(7) . . . . ?
C44 C45 C47 C50 21.4(10) . . . . ?
C56 C51 C52 O10 -178.1(5) . . . . ?
P2 C51 C52 O10 -7.8(9) . . . . ?
C56 C51 C52 C53 0.8(9) . . . . ?
P2 C51 C52 C53 171.2(5) . . . . ?
O10 C52 C53 C54 177.0(7) . . . . ?
C51 C52 C53 C54 -2.0(11) . . . . ?
C52 C53 C54 C55 1.0(12) . . . . ?
C53 C54 C55 C56 1.2(11) . . . . ?
C53 C54 C55 C57 -178.3(7) . . . . ?
C54 C55 C56 C51 -2.4(9) . . . . ?
C57 C55 C56 C51 177.1(6) . . . . ?
C52 C51 C56 C55 1.4(9) . . . . ?
P2 C51 C56 C55 -169.6(5) . . . . ?
C56 C55 C57 C59 115.3(8) . . . . ?
C54 C55 C57 C59 -65.2(9) . . . . ?
C56 C55 C57 C60 -6.3(9) . . . . ?
C54 C55 C57 C60 173.1(7) . . . . ?
C56 C55 C57 C58 -124.6(7) . . . . ?
C54 C55 C57 C58 54.8(8) . . . . ?
C3 C2 O4 Ho1 -112.0(5) . . . . ?
C1 C2 O4 Ho1 69.6(7) . . . . ?
C13 C12 O5 Ho2 -116.3(5) . . . 2 ?
C11 C12 O5 Ho2 60.0(7) . . . 2 ?
C33 C32 O8 Ho1 115.4(5) . . . . ?
C31 C32 O8 Ho1 -61.5(6) . . . . ?
C43 C42 O9 Ho2 113.9(5) . . . . ?
C41 C42 O9 Ho2 -67.5(7) . . . . ?
C62 C61 O11 Ho1 135.2(5) . . . . ?
C64 C63 O12 Ho2 -133.8(5) . . . . ?
Ho2 O3 P1 C1 160.8(2) 2 . . . ?
Ho1 O3 P1 C1 46.1(3) . . . . ?
Ho2 O3 P1 C11 40.6(3) 2 . . . ?
Ho1 O3 P1 C11 -74.1(3) . . . . ?
Ho2 O3 P1 C21 -79.5(3) 2 . . . ?
Ho1 O3 P1 C21 165.8(2) . . . . ?
C6 C1 P1 O3 126.3(5) . . . . ?
C2 C1 P1 O3 -51.8(5) . . . . ?
C6 C1 P1 C11 -111.5(5) . . . . ?
C2 C1 P1 C11 70.3(5) . . . . ?
C6 C1 P1 C21 2.5(5) . . . . ?
C2 C1 P1 C21 -175.6(4) . . . . ?
C16 C11 P1 O3 133.6(4) . . . . ?
C12 C11 P1 O3 -47.3(5) . . . . ?
C16 C11 P1 C1 12.3(5) . . . . ?
C12 C11 P1 C1 -168.6(4) . . . . ?
C16 C11 P1 C21 -102.0(5) . . . . ?
C12 C11 P1 C21 77.0(5) . . . . ?
C22 C21 P1 O3 -24.9(6) . . . . ?
C26 C21 P1 O3 163.8(4) . . . . ?
C22 C21 P1 C1 96.7(5) . . . . ?
C26 C21 P1 C1 -74.6(5) . . . . ?
C22 C21 P1 C11 -148.0(5) . . . . ?
C26 C21 P1 C11 40.8(5) . . . . ?
Ho1 O7 P2 C41 -161.8(2) . . . . ?
Ho2 O7 P2 C41 -46.3(3) . . . . ?
Ho1 O7 P2 C31 -42.0(3) . . . . ?
Ho2 O7 P2 C31 73.5(3) . . . . ?
Ho1 O7 P2 C51 79.2(3) . . . . ?
Ho2 O7 P2 C51 -165.3(2) . . . . ?
C46 C41 P2 O7 -126.6(5) . . . . ?
C42 C41 P2 O7 52.4(5) . . . . ?
C46 C41 P2 C31 111.4(5) . . . . ?
C42 C41 P2 C31 -69.6(5) . . . . ?
C46 C41 P2 C51 -3.4(6) . . . . ?
C42 C41 P2 C51 175.5(4) . . . . ?
C36 C31 P2 O7 -132.2(4) . . . . ?
C32 C31 P2 O7 46.1(5) . . . . ?
C36 C31 P2 C41 -11.2(5) . . . . ?
C32 C31 P2 C41 167.2(4) . . . . ?
C36 C31 P2 C51 103.1(5) . . . . ?
C32 C31 P2 C51 -78.5(5) . . . . ?
C52 C51 P2 O7 29.0(6) . . . . ?
C56 C51 P2 O7 -160.5(4) . . . . ?
C52 C51 P2 C41 -92.1(5) . . . . ?
C56 C51 P2 C41 78.5(5) . . . . ?
C52 C51 P2 C31 152.6(5) . . . . ?
C56 C51 P2 C31 -36.8(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9687 1.9993 0.0216 0.0234 0.0014 -0.2935
-0.9869 -1.0006 0.9898 0.0338 0.0040 0.1520
-9.0677 0.3708 22.0722 0.9986 0.0255 0.0462
8.8522 -0.7463 -22.0015 -0.9996 -0.0256 0.0093
-6.6029 6.5708 -0.1288 0.1240 0.4211 -0.8985
23.7047 -0.2403 -3.3844 -0.2822 -0.9502 -0.1324
-23.7204 -0.1398 3.4493 0.2797 0.9417 0.1871
19.3997 -0.7557 8.2818 0.2329 -0.9725 -0.0091
-18.6557 1.7045 -8.4445 -0.2307 0.9640 -0.1324
