#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:21:12 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/58/7225811.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_7225811
loop_
_publ_author_name
'Ling, Yajing'
'Jiao, Jingjing'
'Zhang, Mingxing'
'Liu, Huimin'
'Bai, Dongjie'
'Feng, Yunlong'
'He, Yabing'
_publ_section_title
;
 A porous lanthanide metal--organic framework based on a flexible
 cyclotriphosphazene-functionalized hexacarboxylate exhibiting selective
 gas adsorption
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              6254
_journal_paper_doi               10.1039/C6CE00497K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C168 H241 Ho4 N27 O59 P6'
_chemical_formula_weight         4428.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.226(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.8769(5)
_cell_length_b                   23.5103(8)
_cell_length_c                   23.1577(8)
_cell_measurement_reflns_used    168354
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     8478.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'_computing_data_collection'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            168354
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_platon_squeeze_details
' The residual electron density of 1341.5 electrons per unit cell was tentatively assigned to 20 DMA and 1 Me2NH2, which were mainly established according to the elemental analysis'
_refine_diff_density_max         2.693
_refine_diff_density_min         -2.719
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.045(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         38907
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+49.6918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                35890
_reflns_number_total             38907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00497k2.cif
_cod_data_source_block           dp
_cod_depositor_comments          'Adding full bibliography for 7225811.cif.'
_cod_database_code               7225811
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.825
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.0168(7) 0.4163(5) 0.4953(5) 0.025(2) Uani 1 1 d . .
C2 C 0.0745(8) 0.3788(5) 0.5300(5) 0.029(2) Uani 1 1 d . .
H2 H 0.1257 0.3683 0.5173 0.035 Uiso 1 1 calc R U
C3 C 0.0589(6) 0.3578(5) 0.5805(5) 0.0243(5) Uani 1 1 d . .
H3 H 0.0984 0.3320 0.6028 0.029 Uiso 1 1 calc R U
C4 C -0.0157(6) 0.3736(4) 0.6005(5) 0.018(2) Uani 1 1 d . .
C5 C -0.0735(8) 0.4118(6) 0.5674(5) 0.031(3) Uani 1 1 d . .
H5 H -0.1237 0.4228 0.5811 0.037 Uiso 1 1 calc R U
C6 C -0.0582(7) 0.4334(5) 0.5156(5) 0.0243(5) Uani 1 1 d . .
H6 H -0.0973 0.4595 0.4934 0.029 Uiso 1 1 calc R U
C7 C -0.0271(6) 0.3538(4) 0.6588(4) 0.0176(19) Uani 1 1 d . .
C8 C 0.1794(8) 0.5318(5) 0.6031(5) 0.026(2) Uani 1 1 d . .
C9 C 0.2531(10) 0.5024(6) 0.6059(8) 0.046(4) Uani 1 1 d . .
H9 H 0.2934 0.5141 0.5828 0.055 Uiso 1 1 calc R U
C10 C 0.2699(8) 0.4562(6) 0.6415(6) 0.038(3) Uani 1 1 d . .
H10 H 0.3210 0.4352 0.6415 0.045 Uiso 1 1 calc R U
C11 C 0.2150(6) 0.4389(4) 0.6777(4) 0.0147(18) Uani 1 1 d . .
C12 C 0.1391(7) 0.4684(5) 0.6746(5) 0.028(2) Uani 1 1 d . .
H12 H 0.0996 0.4573 0.6985 0.034 Uiso 1 1 calc R U
C13 C 0.1206(7) 0.5145(5) 0.6363(5) 0.0243(5) Uani 1 1 d . .
H13 H 0.0675 0.5341 0.6331 0.029 Uiso 1 1 calc R U
C14 C 0.2353(7) 0.3886(5) 0.7161(5) 0.0243(5) Uani 1 1 d . .
C15 C 0.3121(7) 0.4658(5) 0.4467(5) 0.023(2) Uani 1 1 d . .
C16 C 0.3947(7) 0.4806(5) 0.4755(5) 0.0243(5) Uani 1 1 d . .
H16 H 0.4227 0.5133 0.4642 0.029 Uiso 1 1 calc R U
C17 C 0.4347(8) 0.4460(6) 0.5214(6) 0.035(3) Uani 1 1 d . .
H17 H 0.4929 0.4533 0.5392 0.042 Uiso 1 1 calc R U
C18 C 0.3909(6) 0.4003(5) 0.5425(6) 0.030(3) Uani 1 1 d . .
C19 C 0.3092(7) 0.3866(5) 0.5107(5) 0.029(3) Uani 1 1 d . .
H19 H 0.2802 0.3545 0.5223 0.035 Uiso 1 1 calc R U
C20 C 0.2699(7) 0.4181(5) 0.4637(6) 0.033(3) Uani 1 1 d . .
H20 H 0.2145 0.4078 0.4426 0.039 Uiso 1 1 calc R U
C21 C 0.4299(6) 0.3703(4) 0.5953(4) 0.020(2) Uani 1 1 d . .
C22 C 0.2745(6) 0.6175(5) 0.3548(5) 0.021(2) Uani 1 1 d . .
C23 C 0.2720(6) 0.6478(4) 0.3050(5) 0.0188(19) Uani 1 1 d . .
H23 H 0.2245 0.6437 0.2733 0.023 Uiso 1 1 calc R U
C24 C 0.3383(6) 0.6849(5) 0.2997(5) 0.020(2) Uani 1 1 d . .
H24 H 0.3368 0.7063 0.2647 0.024 Uiso 1 1 calc R U
C25 C 0.4072(6) 0.6899(4) 0.3474(4) 0.0157(18) Uani 1 1 d . .
C26 C 0.4092(7) 0.6575(5) 0.3964(5) 0.027(2) Uani 1 1 d . .
H26 H 0.4579 0.6598 0.4274 0.033 Uiso 1 1 calc R U
C27 C 0.3432(7) 0.6214(5) 0.4027(5) 0.022(2) Uani 1 1 d . .
H27 H 0.3442 0.6003 0.4378 0.026 Uiso 1 1 calc R U
C28 C 0.4797(6) 0.7296(4) 0.3431(4) 0.0133(17) Uani 1 1 d . .
C29 C 0.1427(7) 0.6846(5) 0.4557(5) 0.0243(5) Uani 1 1 d . .
C30 C 0.0985(8) 0.6962(5) 0.4012(6) 0.033(3) Uani 1 1 d . .
H30 H 0.0434 0.6800 0.3878 0.040 Uiso 1 1 calc R U
C31 C 0.1355(7) 0.7330(5) 0.3638(5) 0.0243(5) Uani 1 1 d . .
H31 H 0.1066 0.7402 0.3246 0.029 Uiso 1 1 calc R U
C32 C 0.2117(6) 0.7573(4) 0.3850(4) 0.0155(18) Uani 1 1 d . .
C33 C 0.2554(9) 0.7472(6) 0.4422(6) 0.038(3) Uani 1 1 d . .
H33 H 0.3098 0.7642 0.4563 0.046 Uiso 1 1 calc R U
C34 C 0.2179(11) 0.7114(7) 0.4785(6) 0.047(4) Uani 1 1 d . .
H34 H 0.2446 0.7060 0.5186 0.057 Uiso 1 1 calc R U
C35 C 0.2546(6) 0.7952(4) 0.3463(5) 0.022(2) Uani 1 1 d . .
C36 C -0.0910(7) 0.5616(6) 0.3707(6) 0.035(3) Uani 1 1 d . .
C37 C -0.0650(10) 0.5870(6) 0.3233(6) 0.043(4) Uani 1 1 d . .
H37 H -0.0244 0.5697 0.3036 0.052 Uiso 1 1 calc R U
C38 C -0.1020(8) 0.6396(5) 0.3061(6) 0.033(3) Uani 1 1 d . .
H38 H -0.0820 0.6598 0.2759 0.040 Uiso 1 1 calc R U
C39 C -0.1651(7) 0.6637(5) 0.3301(5) 0.024(2) Uani 1 1 d . .
C40 C -0.1920(9) 0.6362(6) 0.3754(7) 0.042(4) Uani 1 1 d . .
H40 H -0.2343 0.6528 0.3939 0.051 Uiso 1 1 calc R U
C41 C -0.1569(10) 0.5839(7) 0.3937(8) 0.055(5) Uani 1 1 d . .
H41 H -0.1789 0.5631 0.4228 0.066 Uiso 1 1 calc R U
C42 C -0.2057(7) 0.7203(5) 0.3102(5) 0.023(2) Uani 1 1 d . .
C43 C 0.5109(7) 0.5776(5) 0.0776(6) 0.032(3) Uani 1 1 d . .
C44 C 0.5598(7) 0.6243(6) 0.0641(6) 0.033(3) Uani 1 1 d . .
H44 H 0.5747 0.6268 0.0264 0.040 Uiso 1 1 calc R U
C45 C 0.5860(7) 0.6660(6) 0.1052(5) 0.030(3) Uani 1 1 d . .
H45 H 0.6201 0.6966 0.0960 0.036 Uiso 1 1 calc R U
C46 C 0.5629(7) 0.6638(5) 0.1599(5) 0.023(2) Uani 1 1 d . .
C47 C 0.5156(9) 0.6179(6) 0.1731(6) 0.038(3) Uani 1 1 d . .
H47 H 0.4998 0.6156 0.2105 0.045 Uiso 1 1 calc R U
C48 C 0.4912(9) 0.5755(6) 0.1320(6) 0.036(3) Uani 1 1 d . .
H48 H 0.4598 0.5439 0.1421 0.043 Uiso 1 1 calc R U
C49 C 0.5834(7) 0.7106(5) 0.2036(5) 0.0243(5) Uani 1 1 d . .
C50 C 0.1980(6) 0.6136(5) 0.1440(5) 0.024(2) Uani 1 1 d . .
C51 C 0.2205(6) 0.6689(5) 0.1543(6) 0.025(2) Uani 1 1 d . .
H51 H 0.2751 0.6821 0.1491 0.030 Uiso 1 1 calc R U
C52 C 0.1622(7) 0.7067(5) 0.1728(6) 0.027(2) Uani 1 1 d . .
H52 H 0.1776 0.7455 0.1797 0.032 Uiso 1 1 calc R U
C53 C 0.0830(6) 0.6880(5) 0.1811(4) 0.019(2) Uani 1 1 d . .
C54 C 0.0644(9) 0.6296(6) 0.1727(7) 0.043(3) Uani 1 1 d . .
H54 H 0.0118 0.6155 0.1807 0.051 Uiso 1 1 calc R U
C55 C 0.1189(10) 0.5925(7) 0.1535(10) 0.064(6) Uani 1 1 d . .
H55 H 0.1040 0.5536 0.1468 0.077 Uiso 1 1 calc R U
C56 C 0.0235(6) 0.7265(4) 0.2010(4) 0.0169(19) Uani 1 1 d . .
C57 C 0.2988(8) 0.7192(5) 0.0194(5) 0.027(2) Uani 1 1 d . .
C58 C 0.3717(7) 0.7253(5) 0.0584(5) 0.0243(5) Uani 1 1 d . .
H58 H 0.4221 0.7061 0.0528 0.029 Uiso 1 1 calc R U
C59 C 0.3739(8) 0.7603(6) 0.1080(5) 0.031(3) Uani 1 1 d . .
H59 H 0.4241 0.7630 0.1379 0.038 Uiso 1 1 calc R U
C60 C 0.2986(6) 0.7916(5) 0.1120(4) 0.0187(19) Uani 1 1 d . .
C61 C 0.2265(7) 0.7864(6) 0.0692(5) 0.028(2) Uani 1 1 d . .
H61 H 0.1769 0.8081 0.0717 0.034 Uiso 1 1 calc R U
C62 C 0.2251(8) 0.7493(6) 0.0219(6) 0.035(3) Uani 1 1 d . .
H62 H 0.1749 0.7449 -0.0076 0.042 Uiso 1 1 calc R U
C63 C 0.2944(6) 0.8234(4) 0.1656(4) 0.0154(19) Uani 1 1 d . .
C64 C 0.4142(7) 0.4603(6) -0.0766(5) 0.030(3) Uani 1 1 d . .
C65 C 0.4756(10) 0.4915(7) -0.0959(6) 0.046(4) Uani 1 1 d . .
H65 H 0.4992 0.5245 -0.0751 0.055 Uiso 1 1 calc R U
C66 C 0.5026(9) 0.4745(6) -0.1454(7) 0.041(4) Uani 1 1 d . .
H66 H 0.5458 0.4958 -0.1591 0.049 Uiso 1 1 calc R U
C67 C 0.4685(7) 0.4270(5) -0.1762(5) 0.024(2) Uani 1 1 d . .
C68 C 0.4079(7) 0.3940(5) -0.1544(5) 0.027(2) Uani 1 1 d . .
H68 H 0.3871 0.3595 -0.1733 0.032 Uiso 1 1 calc R U
C69 C 0.3795(8) 0.4120(7) -0.1059(7) 0.044(4) Uani 1 1 d . .
H69 H 0.3358 0.3914 -0.0921 0.052 Uiso 1 1 calc R U
C70 C 0.5038(6) 0.4092(4) -0.2295(5) 0.023(2) Uani 1 1 d . .
C71 C 0.1663(8) 0.5758(5) -0.1217(6) 0.029(2) Uani 1 1 d . .
C72 C 0.1979(7) 0.5240(6) -0.1332(5) 0.032(3) Uani 1 1 d . .
H72 H 0.2579 0.5172 -0.1224 0.038 Uiso 1 1 calc R U
C73 C 0.1444(8) 0.4807(5) -0.1604(6) 0.031(3) Uani 1 1 d . .
H73 H 0.1677 0.4447 -0.1671 0.037 Uiso 1 1 calc R U
C74 C 0.0584(7) 0.4903(5) -0.1772(5) 0.021(2) Uani 1 1 d . .
C75 C 0.0267(8) 0.5438(5) -0.1652(7) 0.037(3) Uani 1 1 d . .
H75 H -0.0333 0.5505 -0.1763 0.045 Uiso 1 1 calc R U
C76 C 0.0783(8) 0.5871(5) -0.1381(6) 0.035(3) Uani 1 1 d . .
H76 H 0.0551 0.6231 -0.1310 0.042 Uiso 1 1 calc R U
C77 C -0.0026(6) 0.4451(4) -0.2033(5) 0.0175(19) Uani 1 1 d . .
C78 C 0.1353(6) 0.4703(5) 0.0201(5) 0.021(2) Uani 1 1 d . .
C79 C 0.1827(7) 0.4259(5) 0.0079(5) 0.026(2) Uani 1 1 d . .
H79 H 0.2402 0.4219 0.0285 0.031 Uiso 1 1 calc R U
C80 C 0.1490(7) 0.3870(5) -0.0335(5) 0.029(2) Uani 1 1 d . .
H80 H 0.1833 0.3572 -0.0443 0.035 Uiso 1 1 calc R U
C81 C 0.0618(6) 0.3922(5) -0.0598(5) 0.023(2) Uani 1 1 d . .
C82 C 0.0145(8) 0.4358(5) -0.0448(6) 0.034(3) Uani 1 1 d . .
H82 H -0.0442 0.4386 -0.0632 0.040 Uiso 1 1 calc R U
C83 C 0.0491(7) 0.4764(5) -0.0032(6) 0.033(3) Uani 1 1 d . .
H83 H 0.0156 0.5063 0.0083 0.039 Uiso 1 1 calc R U
C84 C 0.0266(6) 0.3524(5) -0.1084(5) 0.024(2) Uani 1 1 d . .
C85 C 0.2723(7) 0.9524(5) 0.3139(5) 0.0243(5) Uani 1 1 d . .
C86 C 0.2086(11) 0.9980(7) 0.3202(8) 0.061(5) Uani 1 1 d . .
Ho1 Ho 0.38981(2) 0.86371(2) 0.30106(2) 0.01456(9) Uani 1 1 d . .
Ho2 Ho -0.12824(2) 0.35940(2) 0.76991(2) 0.01537(10) Uani 1 1 d . .
Ho3 Ho 0.10629(3) 0.30760(2) 0.78027(2) 0.01434(10) Uani 1 1 d . .
Ho4 Ho 0.60987(3) 0.78760(2) 0.29972(2) 0.01481(10) Uani 1 1 d . .
N1 N 0.3580(7) 0.5801(5) -0.0342(4) 0.030(2) Uani 1 1 d . U
N2 N 0.3303(6) 0.5181(4) 0.0572(4) 0.0243(5) Uani 1 1 d . U
N3 N 0.2150(7) 0.6001(5) 0.0111(5) 0.033(2) Uani 1 1 d . U
N4 N 0.1055(6) 0.5080(5) 0.3830(5) 0.031(2) Uani 1 1 d . .
N5 N 0.2097(7) 0.5675(4) 0.4678(4) 0.031(2) Uani 1 1 d . .
N6 N 0.0479(6) 0.5428(5) 0.4814(5) 0.038(3) Uani 1 1 d . .
O1 O -0.0940(5) 0.3695(3) 0.6772(3) 0.0243(5) Uani 1 1 d . .
O2 O 0.0303(5) 0.3217(3) 0.6865(3) 0.0210(15) Uani 1 1 d . .
O4 O 0.2976(4) 0.3587(4) 0.7108(3) 0.0230(15) Uani 1 1 d . .
O5 O 0.1885(5) 0.3788(3) 0.7544(3) 0.0193(15) Uani 1 1 d . .
O6 O 0.3831(5) 0.3342(3) 0.6144(3) 0.0236(16) Uani 1 1 d . .
O7 O 0.5054(5) 0.3830(4) 0.6186(4) 0.0253(16) Uani 1 1 d . .
O8 O 0.0372(6) 0.4373(4) 0.4445(5) 0.042(2) Uani 1 1 d . .
O9 O 0.1619(6) 0.5816(3) 0.5685(3) 0.0298(19) Uani 1 1 d . .
O10 O 0.2724(5) 0.4997(4) 0.4005(4) 0.0324(19) Uani 1 1 d . .
O11 O -0.0559(5) 0.5069(4) 0.3903(5) 0.040(2) Uani 1 1 d . .
O12 O 0.1082(6) 0.6476(4) 0.4942(4) 0.040(2) Uani 1 1 d . .
O13 O 0.2031(5) 0.5834(4) 0.3551(4) 0.0303(18) Uani 1 1 d . .
O14 O -0.2699(5) 0.7358(4) 0.3304(4) 0.0299(19) Uani 1 1 d . .
O15 O -0.1754(5) 0.7475(3) 0.2727(3) 0.0208(15) Uani 1 1 d . .
O16 O 0.2230(5) 0.7975(3) 0.2913(3) 0.0244(17) Uani 1 1 d . .
O17 O 0.3223(5) 0.8208(4) 0.3709(4) 0.0307(19) Uani 1 1 d . .
O18 O 0.4611(4) 0.7757(3) 0.3112(3) 0.0199(15) Uani 1 1 d . .
O19 O 0.5534(5) 0.7201(3) 0.3661(3) 0.0248(16) Uani 1 1 d . .
O20 O 0.2224(4) 0.8465(3) 0.1704(3) 0.0182(15) Uani 1 1 d . .
O21 O 0.3589(4) 0.8256(4) 0.2071(3) 0.0212(16) Uani 1 1 d . .
O22 O 0.0483(5) 0.7764(3) 0.2205(4) 0.0243(5) Uani 1 1 d . .
O23 O -0.0545(4) 0.7129(3) 0.1969(3) 0.0200(15) Uani 1 1 d . .
O24 O 0.5600(9) 0.7036(5) 0.2526(5) 0.063(4) Uani 1 1 d . .
O25 O 0.6233(5) 0.7556(3) 0.1977(3) 0.0227(15) Uani 1 1 d . .
O26 O 0.4828(5) 0.5352(3) 0.0359(4) 0.0243(5) Uani 1 1 d . .
O27 O 0.2980(7) 0.6833(4) -0.0305(4) 0.040(2) Uani 1 1 d . .
O28 O 0.2579(5) 0.5783(4) 0.1251(4) 0.032(2) Uani 1 1 d . .
O29 O 0.3849(5) 0.4710(4) -0.0243(4) 0.034(2) Uani 1 1 d . .
O30 O 0.2148(6) 0.6208(4) -0.0961(4) 0.0332(19) Uani 1 1 d . .
O31 O 0.1686(5) 0.5110(3) 0.0648(3) 0.0244(17) Uani 1 1 d . .
O32 O 0.4774(4) 0.3627(4) -0.2550(3) 0.0203(14) Uani 1 1 d . .
O33 O 0.5609(5) 0.4373(4) -0.2452(4) 0.0293(18) Uani 1 1 d . .
O34 O -0.0820(5) 0.4546(3) -0.2121(4) 0.0294(19) Uani 1 1 d . .
O35 O 0.0266(4) 0.3967(3) -0.2170(3) 0.0185(15) Uani 1 1 d . .
O36 O -0.0518(5) 0.3543(4) -0.1292(3) 0.0259(17) Uani 1 1 d . .
O37 O 0.0790(5) 0.3200(3) -0.1275(4) 0.0254(17) Uani 1 1 d . .
O38 O 0.2503(4) 0.9123(3) 0.2738(3) 0.0182(14) Uani 1 1 d . .
O39 O 0.3455(5) 0.9500(4) 0.3446(4) 0.035(2) Uani 1 1 d . .
O1W O 0.2336(5) 0.2829(4) 0.8463(4) 0.0300(17) Uani 1 1 d . .
P1 P 0.38485(18) 0.53005(14) 0.00882(14) 0.0297(7) Uani 1 1 d . U
P2 P 0.24604(18) 0.55293(13) 0.06140(14) 0.0267(6) Uani 1 1 d . U
P3 P 0.2733(2) 0.61780(14) -0.03275(14) 0.0297(7) Uani 1 1 d . U
P4 P 0.19343(18) 0.53897(13) 0.40562(14) 0.0267(6) Uani 1 1 d . .
P5 P 0.1318(2) 0.58184(13) 0.49970(15) 0.0306(7) Uani 1 1 d . .
P6 P 0.0381(2) 0.50268(15) 0.42667(17) 0.0342(8) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O8 C1 C2 118.6(10) . .
O8 C1 C6 122.4(10) . .
C2 C1 C6 118.9(10) . .
C3 C2 C1 121.4(10) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 120.2(10) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.6(10) . .
C5 C4 C7 121.3(9) . .
C3 C4 C7 118.9(9) . .
C6 C5 C4 120.6(11) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C1 119.3(11) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
O2 C7 O1 124.7(9) . .
O2 C7 C4 116.8(9) . .
O1 C7 C4 118.4(9) . .
C9 C8 C13 119.8(11) . .
C9 C8 O9 121.6(11) . .
C13 C8 O9 118.6(10) . .
C8 C9 C10 120.3(12) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C11 122.1(11) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C12 C11 C10 117.9(10) . .
C12 C11 C14 121.3(9) . .
C10 C11 C14 120.7(9) . .
C11 C12 C13 119.8(11) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C8 C13 C12 120.0(11) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
O4 C14 O5 123.2(11) . .
O4 C14 C11 118.7(10) . .
O5 C14 C11 118.1(9) . .
O10 C15 C16 118.2(10) . .
O10 C15 C20 120.4(10) . .
C16 C15 C20 121.5(10) . .
C17 C16 C15 117.9(11) . .
C17 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C16 C17 C18 121.6(11) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C19 C18 C17 117.4(11) . .
C19 C18 C21 122.4(10) . .
C17 C18 C21 120.2(10) . .
C20 C19 C18 122.0(11) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C15 119.2(11) . .
C19 C20 H20 120.4 . .
C15 C20 H20 120.4 . .
O7 C21 O6 126.1(9) . .
O7 C21 C18 117.8(9) . .
O6 C21 C18 116.1(9) . .
C23 C22 O13 114.8(10) . .
C23 C22 C27 122.0(10) . .
O13 C22 C27 123.1(9) . .
C22 C23 C24 120.6(10) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C24 C25 118.1(9) . .
C23 C24 H24 120.9 . .
C25 C24 H24 120.9 . .
C26 C25 C24 119.8(9) . .
C26 C25 C28 120.7(9) . .
C24 C25 C28 119.4(9) . .
C25 C26 C27 122.6(10) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C22 116.7(10) . .
C26 C27 H27 121.6 . .
C22 C27 H27 121.6 . .
O19 C28 O18 119.4(9) . .
O19 C28 C25 123.1(9) . .
O18 C28 C25 117.5(8) . .
O19 C28 Ho4 62.1(6) . .
O18 C28 Ho4 60.0(5) . .
C25 C28 Ho4 161.8(7) . .
C30 C29 C34 121.9(12) . .
C30 C29 O12 121.0(11) . .
C34 C29 O12 116.9(11) . .
C29 C30 C31 119.3(12) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
C32 C31 C30 119.0(11) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
C31 C32 C33 121.5(10) . .
C31 C32 C35 120.7(9) . .
C33 C32 C35 117.7(10) . .
C32 C33 C34 118.8(12) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C29 C34 C33 119.1(12) . .
C29 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
O17 C35 O16 124.2(10) . .
O17 C35 C32 117.0(9) . .
O16 C35 C32 118.8(9) . .
C41 C36 C37 120.9(11) . .
C41 C36 O11 119.9(11) . .
C37 C36 O11 118.7(11) . .
C36 C37 C38 115.8(11) . .
C36 C37 H37 122.1 . .
C38 C37 H37 122.1 . .
C39 C38 C37 123.8(10) . .
C39 C38 H38 118.1 . .
C37 C38 H38 118.1 . .
C38 C39 C40 118.7(10) . .
C38 C39 C42 123.2(10) . .
C40 C39 C42 118.2(11) . .
C39 C40 C41 119.4(12) . .
C39 C40 H40 120.3 . .
C41 C40 H40 120.3 . .
C36 C41 C40 120.9(13) . .
C36 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
O15 C42 O14 124.1(10) . .
O15 C42 C39 117.7(10) . .
O14 C42 C39 118.2(10) . .
C48 C43 O26 121.0(11) . .
C48 C43 C44 118.1(11) . .
O26 C43 C44 121.0(11) . .
C45 C44 C43 120.3(12) . .
C45 C44 H44 119.8 . .
C43 C44 H44 119.8 . .
C44 C45 C46 120.6(11) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C47 C46 C45 118.8(11) . .
C47 C46 C49 118.9(10) . .
C45 C46 C49 122.2(10) . .
C48 C47 C46 120.2(13) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C43 C48 C47 121.9(12) . .
C43 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
O25 C49 O24 116.5(11) . .
O25 C49 C46 126.8(10) . .
O24 C49 C46 116.7(10) . .
O25 C49 Ho4 63.0(6) . .
O24 C49 Ho4 53.6(6) . .
C46 C49 Ho4 170.2(8) . .
C51 C50 O28 116.9(9) . .
C51 C50 C55 121.5(10) . .
O28 C50 C55 121.6(11) . .
C50 C51 C52 119.4(9) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C53 C52 C51 120.8(10) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 117.5(10) . .
C52 C53 C56 121.0(10) . .
C54 C53 C56 121.4(10) . .
C55 C54 C53 122.7(13) . .
C55 C54 H54 118.7 . .
C53 C54 H54 118.7 . .
C54 C55 C50 117.9(14) . .
C54 C55 H55 121.0 . .
C50 C55 H55 121.0 . .
O23 C56 O22 118.9(10) . .
O23 C56 C53 120.6(9) . .
O22 C56 C53 120.4(9) . .
O23 C56 Ho3 57.6(5) . 2_556
O22 C56 Ho3 61.8(5) . 2_556
C53 C56 Ho3 170.2(7) . 2_556
C58 C57 C62 123.3(11) . .
C58 C57 O27 118.9(11) . .
C62 C57 O27 117.6(10) . .
C57 C58 C59 119.8(11) . .
C57 C58 H58 120.1 . .
C59 C58 H58 120.1 . .
C58 C59 C60 117.8(10) . .
C58 C59 H59 121.1 . .
C60 C59 H59 121.1 . .
C61 C60 C59 120.3(10) . .
C61 C60 C63 119.4(10) . .
C59 C60 C63 119.8(9) . .
C60 C61 C62 120.5(12) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C57 C62 C61 118.0(11) . .
C57 C62 H62 121.0 . .
C61 C62 H62 121.0 . .
O21 C63 O20 121.1(9) . .
O21 C63 C60 120.3(9) . .
O20 C63 C60 118.5(8) . .
C65 C64 C69 121.6(11) . .
C65 C64 O29 124.5(10) . .
C69 C64 O29 113.8(11) . .
C66 C65 C64 118.8(11) . .
C66 C65 H65 120.6 . .
C64 C65 H65 120.6 . .
C65 C66 C67 121.1(12) . .
C65 C66 H66 119.4 . .
C67 C66 H66 119.4 . .
C66 C67 C68 119.3(10) . .
C66 C67 C70 118.3(10) . .
C68 C67 C70 122.1(10) . .
C69 C68 C67 119.2(10) . .
C69 C68 H68 120.4 . .
C67 C68 H68 120.4 . .
C68 C69 C64 119.8(12) . .
C68 C69 H69 120.1 . .
C64 C69 H69 120.1 . .
O33 C70 O32 121.2(10) . .
O33 C70 C67 120.3(9) . .
O32 C70 C67 118.3(9) . .
O33 C70 Ho1 57.8(6) . 2_645
O32 C70 Ho1 65.2(5) . 2_645
C67 C70 Ho1 162.3(8) . 2_645
C72 C71 O30 125.1(11) . .
C72 C71 C76 120.2(10) . .
O30 C71 C76 114.7(11) . .
C71 C72 C73 121.6(11) . .
C71 C72 H72 119.2 . .
C73 C72 H72 119.2 . .
C74 C73 C72 119.9(11) . .
C74 C73 H73 120.1 . .
C72 C73 H73 120.1 . .
C73 C74 C75 118.0(10) . .
C73 C74 C77 122.5(10) . .
C75 C74 C77 119.4(10) . .
C76 C75 C74 123.3(11) . .
C76 C75 H75 118.4 . .
C74 C75 H75 118.4 . .
C75 C76 C71 117.1(11) . .
C75 C76 H76 121.4 . .
C71 C76 H76 121.4 . .
O34 C77 O35 120.9(9) . .
O34 C77 C74 119.6(9) . .
O35 C77 C74 119.5(9) . .
O34 C77 Ho2 56.4(5) . 1_554
O35 C77 Ho2 65.7(5) . 1_554
C74 C77 Ho2 168.2(7) . 1_554
C79 C78 C83 123.4(10) . .
C79 C78 O31 121.6(9) . .
C83 C78 O31 114.4(9) . .
C78 C79 C80 120.7(11) . .
C78 C79 H79 119.6 . .
C80 C79 H79 119.6 . .
C79 C80 C81 117.7(11) . .
C79 C80 H80 121.1 . .
C81 C80 H80 121.1 . .
C82 C81 C80 120.3(11) . .
C82 C81 C84 121.6(10) . .
C80 C81 C84 117.8(10) . .
C81 C82 C83 122.2(11) . .
C81 C82 H82 118.9 . .
C83 C82 H82 118.9 . .
C78 C83 C82 115.3(10) . .
C78 C83 H83 122.3 . .
C82 C83 H83 122.3 . .
O36 C84 O37 124.1(10) . .
O36 C84 C81 118.1(10) . .
O37 C84 C81 117.7(9) . .
O39 C85 O38 117.6(10) . .
O39 C85 C86 123.3(11) . .
O38 C85 C86 119.1(10) . .
O39 C85 Ho1 57.9(6) . .
O38 C85 Ho1 59.7(5) . .
C86 C85 Ho1 178.5(10) . .
O7 Ho1 O21 145.9(3) 2_656 .
O7 Ho1 O17 83.2(3) 2_656 .
O21 Ho1 O17 116.2(3) . .
O7 Ho1 O18 80.4(3) 2_656 .
O21 Ho1 O18 76.3(3) . .
O17 Ho1 O18 80.1(3) . .
O7 Ho1 O33 91.9(3) 2_656 2_655
O21 Ho1 O33 78.6(3) . 2_655
O17 Ho1 O33 158.9(3) . 2_655
O18 Ho1 O33 119.4(3) . 2_655
O7 Ho1 O39 73.7(3) 2_656 .
O21 Ho1 O39 133.4(3) . .
O17 Ho1 O39 82.2(3) . .
O18 Ho1 O39 150.1(3) . .
O33 Ho1 O39 76.7(3) 2_655 .
O7 Ho1 O38 126.3(3) 2_656 .
O21 Ho1 O38 85.6(2) . .
O17 Ho1 O38 82.4(3) . .
O18 Ho1 O38 145.7(2) . .
O33 Ho1 O38 84.1(3) 2_655 .
O39 Ho1 O38 53.2(2) . .
O7 Ho1 O32 79.1(3) 2_656 2_655
O21 Ho1 O32 69.1(2) . 2_655
O17 Ho1 O32 144.7(3) . 2_655
O18 Ho1 O32 67.0(3) . 2_655
O33 Ho1 O32 52.6(3) 2_655 2_655
O39 Ho1 O32 120.9(3) . 2_655
O38 Ho1 O32 132.4(2) . 2_655
O7 Ho1 C70 88.8(3) 2_656 2_655
O21 Ho1 C70 68.5(3) . 2_655
O17 Ho1 C70 170.4(3) . 2_655
O18 Ho1 C70 93.5(3) . 2_655
O33 Ho1 C70 26.0(3) 2_655 2_655
O39 Ho1 C70 100.6(3) . 2_655
O38 Ho1 C70 106.7(3) . 2_655
O32 Ho1 C70 27.1(3) 2_655 2_655
O7 Ho1 C85 99.1(3) 2_656 .
O21 Ho1 C85 110.9(3) . .
O17 Ho1 C85 81.2(3) . .
O18 Ho1 C85 161.1(3) . .
O33 Ho1 C85 79.4(3) 2_655 .
O39 Ho1 C85 25.6(3) . .
O38 Ho1 C85 27.6(3) . .
O32 Ho1 C85 131.6(3) 2_655 .
C70 Ho1 C85 105.4(3) 2_655 .
O7 Ho1 Ho4 65.8(2) 2_656 .
O21 Ho1 Ho4 80.93(18) . .
O17 Ho1 Ho4 109.7(2) . .
O18 Ho1 Ho4 35.67(17) . .
O33 Ho1 Ho4 86.57(19) 2_655 .
O39 Ho1 Ho4 135.45(19) . .
O38 Ho1 Ho4 164.90(18) . .
O32 Ho1 Ho4 35.02(17) 2_655 .
C70 Ho1 Ho4 61.9(2) 2_655 .
C85 Ho1 Ho4 159.1(2) . .
O20 Ho2 O22 104.2(3) 2_546 2_546
O20 Ho2 O1 152.2(2) 2_546 .
O22 Ho2 O1 87.2(3) 2_546 .
O20 Ho2 O38 75.2(2) 2_546 2_546
O22 Ho2 O38 151.1(3) 2_546 2_546
O1 Ho2 O38 82.6(3) . 2_546
O20 Ho2 O16 82.1(3) 2_546 2_546
O22 Ho2 O16 79.1(3) 2_546 2_546
O1 Ho2 O16 75.2(3) . 2_546
O38 Ho2 O16 72.1(3) 2_546 2_546
O20 Ho2 O34 103.9(3) 2_546 1_556
O22 Ho2 O34 129.4(3) 2_546 1_556
O1 Ho2 O34 86.9(3) . 1_556
O38 Ho2 O34 77.1(3) 2_546 1_556
O16 Ho2 O34 146.0(3) 2_546 1_556
O20 Ho2 O36 70.6(2) 2_546 1_556
O22 Ho2 O36 72.7(3) 2_546 1_556
O1 Ho2 O36 137.2(3) . 1_556
O38 Ho2 O36 131.0(3) 2_546 1_556
O16 Ho2 O36 133.8(3) 2_546 1_556
O34 Ho2 O36 78.2(3) 1_556 1_556
O20 Ho2 O35 135.2(2) 2_546 1_556
O22 Ho2 O35 77.4(2) 2_546 1_556
O1 Ho2 O35 71.6(3) . 1_556
O38 Ho2 O35 123.9(2) 2_546 1_556
O16 Ho2 O35 139.9(3) 2_546 1_556
O34 Ho2 O35 53.2(2) 1_556 1_556
O36 Ho2 O35 67.3(2) 1_556 1_556
O20 Ho2 C77 119.2(3) 2_546 1_556
O22 Ho2 C77 103.3(3) 2_546 1_556
O1 Ho2 C77 81.2(3) . 1_556
O38 Ho2 C77 101.8(3) 2_546 1_556
O16 Ho2 C77 156.2(3) 2_546 1_556
O34 Ho2 C77 26.3(3) 1_556 1_556
O36 Ho2 C77 67.8(3) 1_556 1_556
O35 Ho2 C77 27.3(3) 1_556 1_556
O20 Ho2 Ho3 131.72(17) 2_546 .
O22 Ho2 Ho3 39.45(19) 2_546 .
O1 Ho2 Ho3 72.27(18) . .
O38 Ho2 Ho3 152.93(18) 2_546 .
O16 Ho2 Ho3 109.6(2) 2_546 .
O34 Ho2 Ho3 91.43(19) 1_556 .
O36 Ho2 Ho3 68.24(18) 1_556 .
O35 Ho2 Ho3 38.36(16) 1_556 .
C77 Ho2 Ho3 65.2(2) 1_556 .
O5 Ho3 O37 112.1(3) . 1_556
O5 Ho3 O15 87.3(3) . 2_546
O37 Ho3 O15 141.3(3) 1_556 2_546
O5 Ho3 O2 82.4(3) . .
O37 Ho3 O2 135.0(3) 1_556 .
O15 Ho3 O2 78.5(3) 2_546 .
O5 Ho3 O1W 83.6(3) . .
O37 Ho3 O1W 73.7(3) 1_556 .
O15 Ho3 O1W 75.9(3) 2_546 .
O2 Ho3 O1W 151.2(3) . .
O5 Ho3 O35 72.7(2) . 1_556
O37 Ho3 O35 71.0(3) 1_556 1_556
O15 Ho3 O35 147.6(3) 2_546 1_556
O2 Ho3 O35 73.8(3) . 1_556
O1W Ho3 O35 125.1(3) . 1_556
O5 Ho3 O23 162.5(2) . 2_546
O37 Ho3 O23 77.4(3) 1_556 2_546
O15 Ho3 O23 76.9(3) 2_546 2_546
O2 Ho3 O23 101.4(3) . 2_546
O1W Ho3 O23 85.3(3) . 2_546
O35 Ho3 O23 124.8(2) 1_556 2_546
O5 Ho3 O22 143.9(3) . 2_546
O37 Ho3 O22 71.7(3) 1_556 2_546
O15 Ho3 O22 112.3(3) 2_546 2_546
O2 Ho3 O22 73.0(3) . 2_546
O1W Ho3 O22 129.4(3) . 2_546
O35 Ho3 O22 75.3(2) 1_556 2_546
O23 Ho3 O22 52.0(2) 2_546 2_546
O5 Ho3 C56 169.8(3) . 2_546
O37 Ho3 C56 70.9(3) 1_556 2_546
O15 Ho3 C56 95.9(3) 2_546 2_546
O2 Ho3 C56 88.8(3) . 2_546
O1W Ho3 C56 106.6(3) . 2_546
O35 Ho3 C56 99.9(3) 1_556 2_546
O23 Ho3 C56 25.7(3) 2_546 2_546
O22 Ho3 C56 26.4(3) 2_546 2_546
O5 Ho3 Ho2 110.23(19) . .
O37 Ho3 Ho2 70.3(2) 1_556 .
O15 Ho3 Ho2 135.70(18) 2_546 .
O2 Ho3 Ho2 64.80(19) . .
O1W Ho3 Ho2 144.0(2) . .
O35 Ho3 Ho2 40.59(15) 1_556 .
O23 Ho3 Ho2 86.60(16) 2_546 .
O22 Ho3 Ho2 35.08(18) 2_546 .
C56 Ho3 Ho2 60.96(19) 2_546 .
O6 Ho4 O14 95.2(3) 2_656 1_655
O6 Ho4 O4 79.3(3) 2_656 2_656
O14 Ho4 O4 84.6(3) 1_655 2_656
O6 Ho4 O24 141.5(3) 2_656 .
O14 Ho4 O24 83.1(5) 1_655 .
O4 Ho4 O24 138.2(3) 2_656 .
O6 Ho4 O32 87.0(3) 2_656 2_655
O14 Ho4 O32 158.6(3) 1_655 2_655
O4 Ho4 O32 74.8(3) 2_656 2_655
O24 Ho4 O32 108.2(4) . 2_655
O6 Ho4 O18 80.9(3) 2_656 .
O14 Ho4 O18 132.8(3) 1_655 .
O4 Ho4 O18 139.1(3) 2_656 .
O24 Ho4 O18 72.9(4) . .
O32 Ho4 O18 68.6(2) 2_655 .
O6 Ho4 O19 74.2(3) 2_656 .
O14 Ho4 O19 81.2(3) 1_655 .
O4 Ho4 O19 148.5(3) 2_656 .
O24 Ho4 O19 67.5(3) . .
O32 Ho4 O19 119.8(2) 2_655 .
O18 Ho4 O19 52.3(2) . .
O6 Ho4 O25 166.1(3) 2_656 .
O14 Ho4 O25 85.0(3) 1_655 .
O4 Ho4 O25 86.8(3) 2_656 .
O24 Ho4 O25 52.4(3) . .
O32 Ho4 O25 87.8(2) 2_655 .
O18 Ho4 O25 109.1(3) . .
O19 Ho4 O25 119.5(3) . .
O6 Ho4 C28 80.5(3) 2_656 .
O14 Ho4 C28 105.1(3) 1_655 .
O4 Ho4 C28 158.3(3) 2_656 .
O24 Ho4 C28 63.2(3) . .
O32 Ho4 C28 96.3(3) 2_655 .
O18 Ho4 C28 27.7(2) . .
O19 Ho4 C28 25.3(3) . .
O25 Ho4 C28 112.9(3) . .
O6 Ho4 C49 167.7(3) 2_656 .
O14 Ho4 C49 83.7(3) 1_655 .
O4 Ho4 C49 112.7(3) 2_656 .
O24 Ho4 C49 26.1(3) . .
O32 Ho4 C49 98.5(3) 2_655 .
O18 Ho4 C49 90.8(3) . .
O19 Ho4 C49 93.5(3) . .
O25 Ho4 C49 26.3(3) . .
C28 Ho4 C49 87.9(3) . .
O6 Ho4 Ho1 70.3(2) 2_656 .
O14 Ho4 Ho1 160.2(2) 1_655 .
O4 Ho4 Ho1 105.1(2) 2_656 .
O24 Ho4 Ho1 99.7(4) . .
O32 Ho4 Ho1 38.27(16) 2_655 .
O18 Ho4 Ho1 34.09(16) . .
O19 Ho4 Ho1 81.84(18) . .
O25 Ho4 Ho1 112.30(18) . .
C28 Ho4 Ho1 60.21(19) . .
C49 Ho4 Ho1 107.5(2) . .
P1 N1 P3 122.1(6) . .
P1 N2 P2 122.7(6) . .
P3 N3 P2 121.1(7) . .
P4 N4 P6 118.7(7) . .
P4 N5 P5 120.9(7) . .
P6 N6 P5 120.4(7) . .
C7 O1 Ho2 129.8(6) . .
C7 O2 Ho3 139.9(7) . .
C14 O4 Ho4 167.1(8) . 2_646
C14 O5 Ho3 138.8(7) . .
C21 O6 Ho4 134.7(7) . 2_646
C21 O7 Ho1 142.0(7) . 2_646
C1 O8 P6 125.7(9) . .
C8 O9 P5 124.3(8) . .
C15 O10 P4 121.9(8) . .
C36 O11 P6 119.6(9) . .
C29 O12 P5 121.9(7) . .
C22 O13 P4 125.1(7) . .
C42 O14 Ho4 137.5(7) . 1_455
C42 O15 Ho3 168.6(8) . 2_556
C35 O16 Ho2 135.0(6) . 2_556
C35 O17 Ho1 111.0(7) . .
C28 O18 Ho1 146.6(7) . .
C28 O18 Ho4 92.3(5) . .
Ho1 O18 Ho4 110.2(3) . .
C28 O19 Ho4 92.6(6) . .
C63 O20 Ho2 144.8(6) . 2_556
C63 O21 Ho1 136.4(7) . .
C56 O22 Ho2 157.5(7) . 2_556
C56 O22 Ho3 91.7(6) . 2_556
Ho2 O22 Ho3 105.5(3) 2_556 2_556
C56 O23 Ho3 96.8(6) . 2_556
C49 O24 Ho4 100.3(8) . .
C49 O25 Ho4 90.8(6) . .
C43 O26 P1 119.4(7) . .
C57 O27 P3 124.3(8) . .
C50 O28 P2 123.8(8) . .
C64 O29 P1 127.3(9) . .
C71 O30 P3 123.1(8) . .
C78 O31 P2 123.9(7) . .
C70 O32 Ho4 163.6(7) . 2_645
C70 O32 Ho1 87.7(6) . 2_645
Ho4 O32 Ho1 106.7(3) 2_645 2_645
C70 O33 Ho1 96.3(7) . 2_645
C77 O34 Ho2 97.4(6) . 1_554
C77 O35 Ho3 165.9(7) . 1_554
C77 O35 Ho2 87.0(5) . 1_554
Ho3 O35 Ho2 101.0(2) 1_554 1_554
C84 O36 Ho2 130.8(7) . 1_554
C84 O37 Ho3 131.3(8) . 1_554
C85 O38 Ho2 139.5(7) . 2_556
C85 O38 Ho1 92.7(6) . .
Ho2 O38 Ho1 119.2(3) 2_556 .
C85 O39 Ho1 96.5(7) . .
N1 P1 O26 109.1(5) . .
N1 P1 N2 118.3(5) . .
O26 P1 N2 111.8(5) . .
N1 P1 O29 112.4(5) . .
O26 P1 O29 99.7(5) . .
N2 P1 O29 103.9(5) . .
O28 P2 N2 107.7(5) . .
O28 P2 O31 98.1(4) . .
N2 P2 O31 110.6(5) . .
O28 P2 N3 112.5(5) . .
N2 P2 N3 116.9(5) . .
O31 P2 N3 109.4(5) . .
N3 P3 O30 107.5(6) . .
N3 P3 O27 114.3(5) . .
O30 P3 O27 94.8(5) . .
N3 P3 N1 118.0(6) . .
O30 P3 N1 110.3(5) . .
O27 P3 N1 109.4(5) . .
N5 P4 N4 118.9(6) . .
N5 P4 O10 109.2(6) . .
N4 P4 O10 111.7(6) . .
N5 P4 O13 111.9(5) . .
N4 P4 O13 105.3(5) . .
O10 P4 O13 97.8(5) . .
O9 P5 O12 96.0(5) . .
O9 P5 N5 111.0(5) . .
O12 P5 N5 111.1(5) . .
O9 P5 N6 109.8(6) . .
O12 P5 N6 111.4(6) . .
N5 P5 N6 115.8(6) . .
N6 P6 O11 109.4(6) . .
N6 P6 O8 112.1(6) . .
O11 P6 O8 98.2(5) . .
N6 P6 N4 119.2(6) . .
O11 P6 N4 109.7(5) . .
O8 P6 N4 106.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O8 1.372(14) .
C1 C2 1.405(15) .
C1 C6 1.420(15) .
C2 C3 1.335(16) .
C2 H2 0.9500 .
C3 C4 1.403(13) .
C3 H3 0.9500 .
C4 C5 1.401(13) .
C4 C7 1.471(13) .
C5 C6 1.367(16) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O2 1.259(12) .
C7 O1 1.274(12) .
C8 C9 1.349(18) .
C8 C13 1.382(15) .
C8 O9 1.416(13) .
C9 C10 1.357(18) .
C9 H9 0.9500 .
C10 C11 1.385(14) .
C10 H10 0.9500 .
C11 C12 1.379(14) .
C11 C14 1.477(15) .
C12 C13 1.396(16) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O4 1.239(13) .
C14 O5 1.284(13) .
C15 O10 1.382(13) .
C15 C16 1.395(15) .
C15 C20 1.402(16) .
C16 C17 1.390(17) .
C16 H16 0.9500 .
C17 C18 1.419(17) .
C17 H17 0.9500 .
C18 C19 1.398(15) .
C18 C21 1.443(16) .
C19 C20 1.364(17) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 O7 1.251(12) .
C21 O6 1.262(13) .
C22 C23 1.350(14) .
C22 O13 1.389(13) .
C22 C27 1.398(16) .
C23 C24 1.392(13) .
C23 H23 0.9500 .
C24 C25 1.400(14) .
C24 H24 0.9500 .
C25 C26 1.362(16) .
C25 C28 1.499(13) .
C26 C27 1.377(15) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 O19 1.208(12) .
C28 O18 1.313(11) .
C28 Ho4 2.820(9) .
C29 C30 1.346(18) .
C29 C34 1.36(2) .
C29 O12 1.430(14) .
C30 C31 1.430(16) .
C30 H30 0.9500 .
C31 C32 1.340(15) .
C31 H31 0.9500 .
C32 C33 1.391(16) .
C32 C35 1.516(14) .
C33 C34 1.40(2) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 O17 1.268(13) .
C35 O16 1.275(13) .
C36 C41 1.37(2) .
C36 C37 1.383(17) .
C36 O11 1.439(14) .
C37 C38 1.393(17) .
C37 H37 0.9500 .
C38 C39 1.361(17) .
C38 H38 0.9500 .
C39 C40 1.368(16) .
C39 C42 1.511(14) .
C40 C41 1.382(18) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 O15 1.248(13) .
C42 O14 1.254(14) .
C43 C48 1.356(19) .
C43 O26 1.399(14) .
C43 C44 1.414(17) .
C44 C45 1.373(17) .
C44 H44 0.9500 .
C45 C46 1.387(16) .
C45 H45 0.9500 .
C46 C47 1.381(16) .
C46 C49 1.486(15) .
C47 C48 1.381(17) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O25 1.255(14) .
C49 O24 1.271(15) .
C49 Ho4 2.838(12) .
C50 C51 1.359(15) .
C50 O28 1.396(12) .
C50 C55 1.406(18) .
C51 C52 1.408(15) .
C51 H51 0.9500 .
C52 C53 1.381(15) .
C52 H52 0.9500 .
C53 C54 1.410(18) .
C53 C56 1.447(14) .
C54 C55 1.36(2) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 O23 1.265(12) .
C56 O22 1.292(13) .
C56 Ho3 2.901(11) 2_556
C57 C58 1.329(15) .
C57 C62 1.379(18) .
C57 O27 1.428(14) .
C58 C59 1.410(16) .
C58 H58 0.9500 .
C59 C60 1.422(16) .
C59 H59 0.9500 .
C60 C61 1.365(14) .
C60 C63 1.461(14) .
C61 C62 1.397(18) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 O21 1.263(11) .
C63 O20 1.289(12) .
C64 C65 1.363(19) .
C64 C69 1.382(17) .
C64 O29 1.402(14) .
C65 C66 1.361(18) .
C65 H65 0.9500 .
C66 C67 1.378(16) .
C66 H66 0.9500 .
C67 C68 1.403(15) .
C67 C70 1.511(15) .
C68 C69 1.357(18) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 O33 1.233(13) .
C70 O32 1.275(13) .
C70 Ho1 2.799(11) 2_645
C71 C72 1.365(18) .
C71 O30 1.373(13) .
C71 C76 1.400(17) .
C72 C73 1.395(15) .
C72 H72 0.9500 .
C73 C74 1.363(16) .
C73 H73 0.9500 .
C74 C75 1.402(15) .
C74 C77 1.485(13) .
C75 C76 1.379(17) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 O34 1.257(12) .
C77 O35 1.292(12) .
C77 Ho2 2.818(9) 1_554
C78 C79 1.348(15) .
C78 C83 1.377(15) .
C78 O31 1.433(12) .
C79 C80 1.358(16) .
C79 H79 0.9500 .
C80 C81 1.405(15) .
C80 H80 0.9500 .
C81 C82 1.355(16) .
C81 C84 1.488(15) .
C82 C83 1.391(16) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 O36 1.244(13) .
C84 O37 1.269(13) .
C85 O39 1.240(14) .
C85 O38 1.321(14) .
C85 C86 1.502(17) .
C85 Ho1 2.850(11) .
Ho1 O7 2.287(7) 2_656
Ho1 O21 2.315(7) .
Ho1 O17 2.335(9) .
Ho1 O18 2.348(7) .
Ho1 O33 2.381(8) 2_655
Ho1 O39 2.431(9) .
Ho1 O38 2.463(7) .
Ho1 O32 2.542(6) 2_655
Ho1 C70 2.799(11) 2_655
Ho1 Ho4 3.9310(6) .
Ho2 O20 2.247(7) 2_546
Ho2 O22 2.314(8) 2_546
Ho2 O1 2.326(8) .
Ho2 O38 2.358(7) 2_546
Ho2 O16 2.359(7) 2_546
Ho2 O34 2.366(8) 1_556
Ho2 O36 2.416(7) 1_556
Ho2 O35 2.573(7) 1_556
Ho2 C77 2.818(10) 1_556
Ho2 Ho3 3.8805(6) .
Ho3 O5 2.274(7) .
Ho3 O37 2.280(8) 1_556
Ho3 O15 2.287(7) 2_546
Ho3 O2 2.293(7) .
Ho3 O1W 2.357(8) .
Ho3 O35 2.454(7) 1_556
Ho3 O23 2.466(8) 2_546
Ho3 O22 2.558(8) 2_546
Ho3 C56 2.901(11) 2_546
Ho4 O6 2.256(7) 2_656
Ho4 O14 2.260(8) 1_655
Ho4 O4 2.270(8) 2_656
Ho4 O24 2.320(10) .
Ho4 O32 2.355(7) 2_655
Ho4 O18 2.443(7) .
Ho4 O19 2.494(8) .
Ho4 O25 2.528(7) .
N1 P1 1.547(12) .
N1 P3 1.615(12) .
N2 P1 1.570(10) .
N2 P2 1.587(9) .
N3 P3 1.557(11) .
N3 P2 1.615(12) .
N4 P4 1.572(11) .
N4 P6 1.614(10) .
N5 P4 1.565(11) .
N5 P5 1.595(11) .
N6 P6 1.563(14) .
N6 P5 1.605(12) .
O4 Ho4 2.270(8) 2_646
O6 Ho4 2.256(7) 2_646
O7 Ho1 2.287(7) 2_646
O8 P6 1.594(10) .
O9 P5 1.572(9) .
O10 P4 1.580(8) .
O11 P6 1.568(9) .
O12 P5 1.591(9) .
O13 P4 1.598(8) .
O14 Ho4 2.260(8) 1_455
O15 Ho3 2.287(7) 2_556
O16 Ho2 2.359(7) 2_556
O20 Ho2 2.246(7) 2_556
O22 Ho2 2.314(8) 2_556
O22 Ho3 2.558(7) 2_556
O23 Ho3 2.465(8) 2_556
O26 P1 1.564(8) .
O27 P3 1.587(9) .
O28 P2 1.569(8) .
O29 P1 1.587(8) .
O30 P3 1.578(10) .
O31 P2 1.590(8) .
O32 Ho4 2.355(7) 2_645
O32 Ho1 2.542(6) 2_645
O33 Ho1 2.381(8) 2_645
O34 Ho2 2.366(8) 1_554
O35 Ho3 2.454(7) 1_554
O35 Ho2 2.573(7) 1_554
O36 Ho2 2.416(7) 1_554
O37 Ho3 2.280(8) 1_554
O38 Ho2 2.358(7) 2_556
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_4
O8 C1 C2 C3 178.9(12) . .
C6 C1 C2 C3 2.1(19) . .
C1 C2 C3 C4 -1.0(19) . .
C2 C3 C4 C5 -0.3(18) . .
C2 C3 C4 C7 -174.4(11) . .
C3 C4 C5 C6 0.6(19) . .
C7 C4 C5 C6 174.5(11) . .
C4 C5 C6 C1 0.5(19) . .
O8 C1 C6 C5 -178.5(12) . .
C2 C1 C6 C5 -1.8(18) . .
C5 C4 C7 O2 -176.6(10) . .
C3 C4 C7 O2 -2.6(14) . .
C5 C4 C7 O1 4.4(15) . .
C3 C4 C7 O1 178.4(10) . .
C13 C8 C9 C10 0(2) . .
O9 C8 C9 C10 177.0(14) . .
C8 C9 C10 C11 -3(3) . .
C9 C10 C11 C12 3(2) . .
C9 C10 C11 C14 -179.7(14) . .
C10 C11 C12 C13 -0.8(18) . .
C14 C11 C12 C13 -177.8(11) . .
C9 C8 C13 C12 2.8(19) . .
O9 C8 C13 C12 -174.6(11) . .
C11 C12 C13 C8 -2.2(18) . .
C12 C11 C14 O4 169.3(11) . .
C10 C11 C14 O4 -7.6(17) . .
C12 C11 C14 O5 -12.3(16) . .
C10 C11 C14 O5 170.8(12) . .
O10 C15 C16 C17 -179.2(11) . .
C20 C15 C16 C17 0.8(17) . .
C15 C16 C17 C18 -5.9(19) . .
C16 C17 C18 C19 8(2) . .
C16 C17 C18 C21 -171.2(12) . .
C17 C18 C19 C20 -4(2) . .
C21 C18 C19 C20 174.5(12) . .
C18 C19 C20 C15 0(2) . .
O10 C15 C20 C19 -177.6(12) . .
C16 C15 C20 C19 2.4(19) . .
C19 C18 C21 O7 175.5(11) . .
C17 C18 C21 O7 -5.7(17) . .
C19 C18 C21 O6 -6.1(17) . .
C17 C18 C21 O6 172.8(11) . .
O13 C22 C23 C24 178.1(9) . .
C27 C22 C23 C24 -0.5(17) . .
C22 C23 C24 C25 0.0(16) . .
C23 C24 C25 C26 2.0(15) . .
C23 C24 C25 C28 -179.9(9) . .
C24 C25 C26 C27 -3.5(17) . .
C28 C25 C26 C27 178.5(10) . .
C25 C26 C27 C22 2.8(18) . .
C23 C22 C27 C26 -0.8(17) . .
O13 C22 C27 C26 -179.3(10) . .
C26 C25 C28 O19 32.0(15) . .
C24 C25 C28 O19 -146.1(10) . .
C26 C25 C28 O18 -150.1(10) . .
C24 C25 C28 O18 31.9(13) . .
C26 C25 C28 Ho4 133.0(19) . .
C24 C25 C28 Ho4 -45(3) . .
C34 C29 C30 C31 6.7(19) . .
O12 C29 C30 C31 -179.5(10) . .
C29 C30 C31 C32 -3.1(17) . .
C30 C31 C32 C33 0.3(17) . .
C30 C31 C32 C35 178.1(10) . .
C31 C32 C33 C34 -0.9(19) . .
C35 C32 C33 C34 -178.9(12) . .
C30 C29 C34 C33 -7(2) . .
O12 C29 C34 C33 178.6(12) . .
C32 C33 C34 C29 4(2) . .
C31 C32 C35 O17 173.5(10) . .
C33 C32 C35 O17 -8.5(15) . .
C31 C32 C35 O16 -9.5(14) . .
C33 C32 C35 O16 168.5(10) . .
C41 C36 C37 C38 8(2) . .
O11 C36 C37 C38 179.3(13) . .
C36 C37 C38 C39 -5(2) . .
C37 C38 C39 C40 3(2) . .
C37 C38 C39 C42 -178.8(13) . .
C38 C39 C40 C41 -2(2) . .
C42 C39 C40 C41 178.9(15) . .
C37 C36 C41 C40 -8(3) . .
O11 C36 C41 C40 -179.6(16) . .
C39 C40 C41 C36 5(3) . .
C38 C39 C42 O15 -5.0(17) . .
C40 C39 C42 O15 173.6(12) . .
C38 C39 C42 O14 172.0(12) . .
C40 C39 C42 O14 -9.4(17) . .
C48 C43 C44 C45 0(2) . .
O26 C43 C44 C45 179.1(12) . .
C43 C44 C45 C46 -2(2) . .
C44 C45 C46 C47 2.2(19) . .
C44 C45 C46 C49 -174.5(12) . .
C45 C46 C47 C48 -1(2) . .
C49 C46 C47 C48 176.1(13) . .
O26 C43 C48 C47 -177.6(13) . .
C44 C43 C48 C47 2(2) . .
C46 C47 C48 C43 -1(2) . .
C47 C46 C49 O25 -177.8(12) . .
C45 C46 C49 O25 -1.1(19) . .
C47 C46 C49 O24 4.1(18) . .
C45 C46 C49 O24 -179.2(13) . .
O28 C50 C51 C52 179.3(11) . .
C55 C50 C51 C52 -2(2) . .
C50 C51 C52 C53 0.6(19) . .
C51 C52 C53 C54 2.6(18) . .
C51 C52 C53 C56 179.0(11) . .
C52 C53 C54 C55 -4(2) . .
C56 C53 C54 C55 179.5(16) . .
C53 C54 C55 C50 2(3) . .
C51 C50 C55 C54 1(3) . .
O28 C50 C55 C54 179.2(15) . .
C52 C53 C56 O23 165.2(10) . .
C54 C53 C56 O23 -18.6(16) . .
C52 C53 C56 O22 -11.3(15) . .
C54 C53 C56 O22 164.9(11) . .
C62 C57 C58 C59 5.5(19) . .
O27 C57 C58 C59 -179.7(11) . .
C57 C58 C59 C60 -4.8(18) . .
C58 C59 C60 C61 1.3(17) . .
C58 C59 C60 C63 173.1(10) . .
C59 C60 C61 C62 1.6(18) . .
C63 C60 C61 C62 -170.2(11) . .
C58 C57 C62 C61 -3(2) . .
O27 C57 C62 C61 -177.3(11) . .
C60 C61 C62 C57 -1.1(19) . .
C61 C60 C63 O21 175.6(10) . .
C59 C60 C63 O21 3.8(16) . .
C61 C60 C63 O20 -1.2(15) . .
C59 C60 C63 O20 -173.0(10) . .
C69 C64 C65 C66 0(3) . .
O29 C64 C65 C66 175.6(15) . .
C64 C65 C66 C67 1(3) . .
C65 C66 C67 C68 -3(2) . .
C65 C66 C67 C70 -177.6(14) . .
C66 C67 C68 C69 5(2) . .
C70 C67 C68 C69 179.1(12) . .
C67 C68 C69 C64 -4(2) . .
C65 C64 C69 C68 1(2) . .
O29 C64 C69 C68 -174.3(13) . .
C66 C67 C70 O33 -1.1(18) . .
C68 C67 C70 O33 -175.4(11) . .
C66 C67 C70 O32 174.2(12) . .
C68 C67 C70 O32 -0.1(17) . .
C66 C67 C70 Ho1 77(3) . 2_645
C68 C67 C70 Ho1 -97(2) . 2_645
O30 C71 C72 C73 -178.7(12) . .
C76 C71 C72 C73 -1(2) . .
C71 C72 C73 C74 1(2) . .
C72 C73 C74 C75 -1(2) . .
C72 C73 C74 C77 -176.5(12) . .
C73 C74 C75 C76 1(2) . .
C77 C74 C75 C76 176.4(13) . .
C74 C75 C76 C71 -1(2) . .
C72 C71 C76 C75 1(2) . .
O30 C71 C76 C75 178.6(12) . .
C73 C74 C77 O34 172.3(12) . .
C75 C74 C77 O34 -2.8(17) . .
C73 C74 C77 O35 -8.2(17) . .
C75 C74 C77 O35 176.7(11) . .
C73 C74 C77 Ho2 106(4) . 1_554
C75 C74 C77 Ho2 -70(4) . 1_554
C83 C78 C79 C80 6.8(19) . .
O31 C78 C79 C80 178.1(11) . .
C78 C79 C80 C81 -4.6(19) . .
C79 C80 C81 C82 1.5(19) . .
C79 C80 C81 C84 175.3(11) . .
C80 C81 C82 C83 0(2) . .
C84 C81 C82 C83 -173.9(12) . .
C79 C78 C83 C82 -5(2) . .
O31 C78 C83 C82 -177.1(11) . .
C81 C82 C83 C78 2(2) . .
C82 C81 C84 O36 -11.0(17) . .
C80 C81 C84 O36 175.3(11) . .
C82 C81 C84 O37 166.5(12) . .
C80 C81 C84 O37 -7.2(16) . .
O2 C7 O1 Ho2 10.7(15) . .
C4 C7 O1 Ho2 -170.4(6) . .
O1 C7 O2 Ho3 -42.2(16) . .
C4 C7 O2 Ho3 138.9(8) . .
O5 C14 O4 Ho4 51(4) . 2_646
C11 C14 O4 Ho4 -130(3) . 2_646
O4 C14 O5 Ho3 -57.8(17) . .
C11 C14 O5 Ho3 123.9(10) . .
O7 C21 O6 Ho4 13.6(17) . 2_646
C18 C21 O6 Ho4 -164.6(8) . 2_646
O6 C21 O7 Ho1 -2(2) . 2_646
C18 C21 O7 Ho1 176.0(9) . 2_646
C2 C1 O8 P6 -127.7(11) . .
C6 C1 O8 P6 49.0(15) . .
C9 C8 O9 P5 77.3(16) . .
C13 C8 O9 P5 -105.3(11) . .
C16 C15 O10 P4 -109.9(10) . .
C20 C15 O10 P4 70.0(14) . .
C41 C36 O11 P6 -112.6(15) . .
C37 C36 O11 P6 76.1(17) . .
C30 C29 O12 P5 95.6(13) . .
C34 C29 O12 P5 -90.4(14) . .
C23 C22 O13 P4 173.9(8) . .
C27 C22 O13 P4 -7.4(15) . .
O15 C42 O14 Ho4 28.4(19) . 1_455
C39 C42 O14 Ho4 -148.4(9) . 1_455
O14 C42 O15 Ho3 83(4) . 2_556
C39 C42 O15 Ho3 -100(4) . 2_556
O17 C35 O16 Ho2 -86.7(13) . 2_556
C32 C35 O16 Ho2 96.6(11) . 2_556
O16 C35 O17 Ho1 -6.6(13) . .
C32 C35 O17 Ho1 170.2(7) . .
O19 C28 O18 Ho1 -115.0(11) . .
C25 C28 O18 Ho1 66.9(14) . .
Ho4 C28 O18 Ho1 -133.7(11) . .
O19 C28 O18 Ho4 18.7(10) . .
C25 C28 O18 Ho4 -159.4(7) . .
O18 C28 O19 Ho4 -18.3(9) . .
C25 C28 O19 Ho4 159.7(8) . .
O21 C63 O20 Ho2 -43.4(17) . 2_556
C60 C63 O20 Ho2 133.4(9) . 2_556
O20 C63 O21 Ho1 0.2(16) . .
C60 C63 O21 Ho1 -176.5(7) . .
O23 C56 O22 Ho2 -147.9(14) . 2_556
C53 C56 O22 Ho2 29(2) . 2_556
Ho3 C56 O22 Ho2 -140.4(19) 2_556 2_556
O23 C56 O22 Ho3 -7.5(9) . 2_556
C53 C56 O22 Ho3 169.0(8) . 2_556
O22 C56 O23 Ho3 7.8(9) . 2_556
C53 C56 O23 Ho3 -168.7(8) . 2_556
O25 C49 O24 Ho4 1.2(13) . .
C46 C49 O24 Ho4 179.5(8) . .
O24 C49 O25 Ho4 -1.1(12) . .
C46 C49 O25 Ho4 -179.2(11) . .
C48 C43 O26 P1 68.6(15) . .
C44 C43 O26 P1 -110.8(12) . .
C58 C57 O27 P3 92.5(13) . .
C62 C57 O27 P3 -92.4(14) . .
C51 C50 O28 P2 -110.3(11) . .
C55 C50 O28 P2 71.4(18) . .
C65 C64 O29 P1 26(2) . .
C69 C64 O29 P1 -158.0(11) . .
C72 C71 O30 P3 -59.8(16) . .
C76 C71 O30 P3 122.4(11) . .
C79 C78 O31 P2 65.7(14) . .
C83 C78 O31 P2 -122.4(10) . .
O33 C70 O32 Ho4 -137(2) . 2_645
C67 C70 O32 Ho4 47(3) . 2_645
Ho1 C70 O32 Ho4 -152(3) 2_645 2_645
O33 C70 O32 Ho1 14.7(11) . 2_645
C67 C70 O32 Ho1 -160.6(9) . 2_645
O32 C70 O33 Ho1 -15.8(11) . 2_645
C67 C70 O33 Ho1 159.4(9) . 2_645
O35 C77 O34 Ho2 13.5(11) . 1_554
C74 C77 O34 Ho2 -167.0(9) . 1_554
O34 C77 O35 Ho3 -138(2) . 1_554
C74 C77 O35 Ho3 43(3) . 1_554
Ho2 C77 O35 Ho3 -125(3) 1_554 1_554
O34 C77 O35 Ho2 -12.3(10) . 1_554
C74 C77 O35 Ho2 168.2(9) . 1_554
O37 C84 O36 Ho2 -46.4(17) . 1_554
C81 C84 O36 Ho2 130.9(9) . 1_554
O36 C84 O37 Ho3 53.5(16) . 1_554
C81 C84 O37 Ho3 -123.9(10) . 1_554
O39 C85 O38 Ho2 144.9(9) . 2_556
C86 C85 O38 Ho2 -35.1(19) . 2_556
Ho1 C85 O38 Ho2 144.0(10) . 2_556
O39 C85 O38 Ho1 0.9(11) . .
C86 C85 O38 Ho1 -179.1(13) . .
O38 C85 O39 Ho1 -0.9(11) . .
C86 C85 O39 Ho1 179.1(13) . .
P3 N1 P1 O26 -132.5(6) . .
P3 N1 P1 N2 -3.3(9) . .
P3 N1 P1 O29 117.9(6) . .
C43 O26 P1 N1 72.5(10) . .
C43 O26 P1 N2 -60.2(10) . .
C43 O26 P1 O29 -169.6(9) . .
P2 N2 P1 N1 3.6(10) . .
P2 N2 P1 O26 131.6(7) . .
P2 N2 P1 O29 -121.8(7) . .
C64 O29 P1 N1 41.1(11) . .
C64 O29 P1 O26 -74.3(11) . .
C64 O29 P1 N2 170.2(10) . .
C50 O28 P2 N2 177.1(9) . .
C50 O28 P2 O31 -68.2(10) . .
C50 O28 P2 N3 46.8(11) . .
P1 N2 P2 O28 -124.8(7) . .
P1 N2 P2 O31 129.0(7) . .
P1 N2 P2 N3 2.9(10) . .
C78 O31 P2 O28 -172.6(8) . .
C78 O31 P2 N2 -60.1(10) . .
C78 O31 P2 N3 70.1(9) . .
P3 N3 P2 O28 115.2(7) . .
P3 N3 P2 N2 -10.3(10) . .
P3 N3 P2 O31 -137.0(7) . .
P2 N3 P3 O30 136.1(7) . .
P2 N3 P3 O27 -120.1(7) . .
P2 N3 P3 N1 10.6(10) . .
C71 O30 P3 N3 -56.2(10) . .
C71 O30 P3 O27 -173.6(9) . .
C71 O30 P3 N1 73.7(10) . .
C57 O27 P3 N3 23.9(13) . .
C57 O27 P3 O30 135.7(10) . .
C57 O27 P3 N1 -110.8(10) . .
P1 N1 P3 N3 -3.7(9) . .
P1 N1 P3 O30 -127.8(6) . .
P1 N1 P3 O27 129.2(7) . .
P5 N5 P4 N4 -18.2(9) . .
P5 N5 P4 O10 -148.0(6) . .
P5 N5 P4 O13 104.9(7) . .
P6 N4 P4 N5 -4.5(9) . .
P6 N4 P4 O10 124.0(7) . .
P6 N4 P4 O13 -130.8(7) . .
C15 O10 P4 N5 40.8(10) . .
C15 O10 P4 N4 -92.8(10) . .
C15 O10 P4 O13 157.3(9) . .
C22 O13 P4 N5 54.0(10) . .
C22 O13 P4 N4 -175.5(9) . .
C22 O13 P4 O10 -60.4(10) . .
C8 O9 P5 O12 169.6(9) . .
C8 O9 P5 N5 -75.1(10) . .
C8 O9 P5 N6 54.3(11) . .
C29 O12 P5 O9 126.4(10) . .
C29 O12 P5 N5 11.2(12) . .
C29 O12 P5 N6 -119.5(10) . .
P4 N5 P5 O9 152.6(6) . .
P4 N5 P5 O12 -101.9(8) . .
P4 N5 P5 N6 26.5(9) . .
P6 N6 P5 O9 -138.9(7) . .
P6 N6 P5 O12 116.0(7) . .
P6 N6 P5 N5 -12.3(10) . .
P5 N6 P6 O11 -136.7(7) . .
P5 N6 P6 O8 115.4(7) . .
P5 N6 P6 N4 -9.4(10) . .
C36 O11 P6 N6 54.5(11) . .
C36 O11 P6 O8 171.5(10) . .
C36 O11 P6 N4 -78.0(11) . .
C1 O8 P6 N6 22.0(11) . .
C1 O8 P6 O11 -92.9(10) . .
C1 O8 P6 N4 153.8(9) . .
P4 N4 P6 N6 18.2(10) . .
P4 N4 P6 O11 145.4(7) . .
P4 N4 P6 O8 -109.4(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.077 0.097 0.016 4815.9 1341.5
