#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:19:50 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194730 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/56/4345626.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_4345626
loop_
_publ_author_name
'Gupta, Sandeep K.'
'Langley, Stuart K.'
'Sharma, Kamna'
'Murray, Keith S.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Pentanuclear Lanthanide Mono-organophosphates: Synthesis, Structure, and
 Magnetism.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3946
_journal_page_last               3960
_journal_paper_doi               10.1021/acs.inorgchem.6b03014
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C85 H155 Ho5 N4 O48 P6'
_chemical_formula_sum            'C85 H155 Ho5 N4 O48 P6'
_chemical_formula_weight         3011.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.585(4)
_cell_angle_beta                 99.456(3)
_cell_angle_gamma                106.490(3)
_cell_formula_units_Z            2
_cell_length_a                   15.264(4)
_cell_length_b                   15.993(4)
_cell_length_c                   26.040(6)
_cell_measurement_reflns_used    12878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.2
_cell_volume                     5972(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)
;
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44551
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.475
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             3004
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.627
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         20667
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0412
_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)+(0.0368P)²+16.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19659
_reflns_number_total             20667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b03014_si_002.cif
_cod_data_source_block           6_SKG586
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345626
_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   0.663
_shelx_estimated_absorpt_t_max   0.795
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ho1 Ho 0.08377(2) 0.12163(2) 0.69595(2) 0.02313(7) Uani 1 1 d . . . . .
Ho3 Ho 0.32653(2) 0.19156(2) 0.78869(2) 0.02126(6) Uani 1 1 d D . . . .
Ho2 Ho 0.17015(2) 0.34324(2) 0.77934(2) 0.02133(6) Uani 1 1 d D . . . .
Ho4 Ho 0.35624(2) 0.35762(2) 0.61292(2) 0.02582(7) Uani 1 1 d . . . . .
Ho5 Ho 0.06229(2) 0.08870(2) 0.89624(2) 0.02404(7) Uani 1 1 d D . . . .
P4 P 0.15399(10) 0.00065(9) 0.79197(5) 0.0246(3) Uani 1 1 d . . . . .
P6 P -0.03360(9) 0.18868(10) 0.78514(6) 0.0257(3) Uani 1 1 d . . . . .
P5 P 0.25617(9) 0.28201(9) 0.89681(5) 0.0228(3) Uani 1 1 d . . . . .
P1 P 0.14825(9) 0.35587(9) 0.66280(5) 0.0239(3) Uani 1 1 d . . . . .
P3 P 0.41134(9) 0.36830(9) 0.75289(5) 0.0230(3) Uani 1 1 d . . . . .
P2 P 0.25190(10) 0.13891(9) 0.64198(5) 0.0246(3) Uani 1 1 d . . . . .
O13 O 0.1537(3) -0.1000(2) 0.78992(15) 0.0287(9) Uani 1 1 d . . . . .
O16 O 0.1036(3) 0.0174(2) 0.83549(15) 0.0303(9) Uani 1 1 d . . . . .
O14 O 0.1044(3) 0.0086(2) 0.73801(15) 0.0286(8) Uani 1 1 d . . . . .
O15 O 0.2547(3) 0.0561(2) 0.80326(16) 0.0309(9) Uani 1 1 d . . . . .
O21 O -0.1400(3) 0.1912(3) 0.78106(16) 0.0347(10) Uani 1 1 d . . . . .
O23 O 0.0230(2) 0.2837(2) 0.78701(15) 0.0281(8) Uani 1 1 d . . . . .
O24 O -0.0316(2) 0.1337(3) 0.73617(15) 0.0301(9) Uani 1 1 d . . . . .
O22 O -0.0094(2) 0.1491(2) 0.83514(15) 0.0279(8) Uani 1 1 d . . . . .
O17 O 0.3212(3) 0.3376(2) 0.95011(14) 0.0283(9) Uani 1 1 d . . . . .
O20 O 0.2211(2) 0.3466(2) 0.86547(14) 0.0258(8) Uani 1 1 d . . . . .
O19 O 0.3205(2) 0.2447(2) 0.87017(14) 0.0266(8) Uani 1 1 d . . . . .
O18 O 0.1781(3) 0.2103(2) 0.91155(14) 0.0275(8) Uani 1 1 d . . . . .
O1 O 0.0594(3) 0.3673(2) 0.62471(15) 0.0278(8) Uani 1 1 d . . . . .
O4 O 0.2161(3) 0.3534(2) 0.62766(15) 0.0295(9) Uani 1 1 d . . . . .
O3 O 0.1165(2) 0.2705(2) 0.68734(14) 0.0244(8) Uani 1 1 d . . . . .
O2 O 0.1814(3) 0.4294(2) 0.70789(15) 0.0283(8) Uani 1 1 d . . . . .
O10 O 0.4484(2) 0.2904(2) 0.76093(15) 0.0265(8) Uani 1 1 d . . . . .
O12 O 0.4042(3) 0.3953(2) 0.69851(14) 0.0258(8) Uani 1 1 d . . . . .
O9 O 0.4860(2) 0.4462(2) 0.79220(14) 0.0242(8) Uani 1 1 d . . . . .
O11 O 0.3189(2) 0.3443(2) 0.77197(13) 0.0229(8) Uani 1 1 d . . . . .
O5 O 0.3065(3) 0.0664(2) 0.64042(15) 0.0308(9) Uani 1 1 d . . . . .
O8 O 0.2991(3) 0.2118(2) 0.61369(14) 0.0284(9) Uani 1 1 d . . . . .
O6 O 0.1483(3) 0.0962(2) 0.61841(14) 0.0277(8) Uani 1 1 d . . . . .
O7 O 0.2580(2) 0.1625(2) 0.70031(13) 0.0237(8) Uani 1 1 d . . . . .
O25 O 0.1700(2) 0.1980(2) 0.77743(14) 0.0205(8) Uani 1 1 d . . . . .
O32 O 0.4168(3) 0.3942(4) 0.53242(18) 0.0531(13) Uani 1 1 d . . . . .
O33 O 0.2666(3) 0.3362(3) 0.52337(17) 0.0437(11) Uani 1 1 d . . . . .
O34 O 0.3279(4) 0.3762(4) 0.4544(2) 0.0768(18) Uani 1 1 d . . . . .
O30 O 0.0421(3) -0.0404(3) 0.94279(17) 0.0374(10) Uani 1 1 d . . . . .
O29 O 0.1808(3) 0.0484(3) 0.95718(18) 0.0457(11) Uani 1 1 d . . . . .
O31 O 0.1499(3) -0.0693(3) 0.9976(2) 0.0525(12) Uani 1 1 d . . . . .
O26 O -0.0494(3) -0.0032(3) 0.64920(17) 0.0391(10) Uani 1 1 d . . . . .
O27 O -0.0384(3) 0.1236(3) 0.62064(16) 0.0377(10) Uani 1 1 d . . . . .
O28 O -0.1692(3) 0.0166(3) 0.59725(19) 0.0526(13) Uani 1 1 d . . . . .
O36 O 0.4593(3) 0.1928(3) 0.85582(16) 0.0370(10) Uani 1 1 d D . . . .
O35 O 0.4119(3) 0.1033(3) 0.74904(16) 0.0358(10) Uani 1 1 d D . . . .
O37 O 0.1371(3) 0.4694(3) 0.80747(17) 0.0381(10) Uani 1 1 d D . . . .
O38 O -0.1007(3) 0.0149(3) 0.88497(18) 0.0387(10) Uani 1 1 d D . . . .
O39 O 0.0222(3) 0.1464(3) 0.97101(18) 0.0461(12) Uani 1 1 d D . . . .
O41 O 0.4996(3) 0.3332(3) 0.61829(16) 0.0391(10) Uani 1 1 d . . . . .
H41A H 0.5109 0.3074 0.6461 0.059 Uiso 1 1 d R U . . .
H41B H 0.5428 0.3833 0.6205 0.059 Uiso 1 1 d R U . . .
O40 O 0.3859(3) 0.5072(3) 0.61502(17) 0.0407(10) Uani 1 1 d . . . . .
H40A H 0.3461 0.5238 0.6305 0.061 Uiso 1 1 d R U . . .
H40B H 0.3805 0.5212 0.5830 0.061 Uiso 1 1 d R U . . .
O48 O 0.3249(4) 0.5760(3) 0.6933(2) 0.0569(13) Uani 1 1 d G . . . .
H48D H 0.3627 0.5715 0.6724 0.085 Uiso 1 1 d G U . . .
H48E H 0.2915 0.5238 0.6975 0.085 Uiso 1 1 d G U . . .
O45 O 0.1129(6) 0.5816(4) 0.7446(2) 0.089(2) Uani 1 1 d . . . . .
H45 H 0.1002 0.5580 0.7135 0.133 Uiso 1 1 calc R U . . .
O44 O 0.6081(4) 0.3504(4) 0.5454(2) 0.0691(17) Uani 1 1 d . . . . .
H44 H 0.5734 0.3529 0.5670 0.104 Uiso 1 1 calc R U . . .
O47 O 0.5284(4) 0.3811(4) 0.4471(2) 0.0620(15) Uani 1 1 d G . . . .
H47G H 0.4752 0.3827 0.4544 0.093 Uiso 1 1 d G U . . .
H47H H 0.5211 0.3318 0.4284 0.093 Uiso 1 1 d G U . . .
O43 O 0.2684(5) 0.1603(5) 0.3904(3) 0.093(2) Uani 1 1 d . . . . .
H43B H 0.2357 0.1095 0.3934 0.140 Uiso 1 1 calc R U . . .
O42 O 0.4543(6) 0.2346(5) 0.3853(4) 0.114(3) Uani 1 1 d . . . . .
H42 H 0.4065 0.2035 0.3946 0.171 Uiso 1 1 calc R U . . .
O46A O 0.5863(9) 0.2906(9) 0.7069(4) 0.055(4) Uani 0.58(2) 1 d . . P A 1
H46A H 0.5283 0.2730 0.7043 0.083 Uiso 0.58(2) 1 calc R U P A 1
N1 N 0.3361(4) 0.3693(4) 0.5017(2) 0.0434(13) Uani 1 1 d . . . . .
N2 N 0.1256(4) -0.0221(4) 0.9667(2) 0.0380(12) Uani 1 1 d . . . . .
N3 N -0.0879(3) 0.0451(3) 0.6219(2) 0.0372(12) Uani 1 1 d . . . . .
N4 N 0.0725(3) 0.1191(3) 0.52036(19) 0.0349(12) Uani 1 1 d . . . . .
H4A H 0.0951 0.1092 0.5571 0.042 Uiso 1 1 calc R U . . .
C37 C 0.1420(4) -0.1527(4) 0.8309(2) 0.0334(13) Uani 1 1 d . . . . .
C38 C 0.2195(6) -0.1503(4) 0.8677(3) 0.0521(19) Uani 1 1 d . . . . .
C39 C 0.2071(8) -0.2073(5) 0.9057(3) 0.074(3) Uani 1 1 d . . . . .
H39A H 0.2590 -0.2077 0.9312 0.089 Uiso 1 1 calc R U . . .
C40 C 0.1216(9) -0.2624(6) 0.9068(3) 0.083(3) Uani 1 1 d . . . . .
H40 H 0.1147 -0.3004 0.9335 0.100 Uiso 1 1 calc R U . . .
C41 C 0.0441(7) -0.2647(5) 0.8700(3) 0.062(2) Uani 1 1 d . . . . .
H41 H -0.0150 -0.3039 0.8715 0.074 Uiso 1 1 calc R U . . .
C42 C 0.0537(5) -0.2083(4) 0.8303(3) 0.0410(15) Uani 1 1 d . . . . .
C43 C 0.3173(6) -0.0918(5) 0.8660(4) 0.064(2) Uani 1 1 d D . . . .
H43 H 0.3089 -0.0566 0.8362 0.077 Uiso 0.76(2) 1 calc R U P B 1
C45 C 0.3778(6) -0.1465(5) 0.8507(4) 0.070(2) Uani 1 1 d . . . . .
H45A H 0.3435 -0.1887 0.8201 0.105 Uiso 1 1 calc R U . . .
H45B H 0.4347 -0.1078 0.8422 0.105 Uiso 1 1 calc R U . . .
H45C H 0.3944 -0.1781 0.8801 0.105 Uiso 1 1 calc R U . . .
C44A C 0.3652(8) -0.0257(9) 0.9125(5) 0.068(3) Uani 0.76(2) 1 d . U P B 1
H44A H 0.3236 0.0077 0.9208 0.102 Uiso 0.76(2) 1 calc R U P B 1
H44B H 0.3816 -0.0559 0.9426 0.102 Uiso 0.76(2) 1 calc R U P B 1
H44C H 0.4219 0.0143 0.9047 0.102 Uiso 0.76(2) 1 calc R U P B 1
C46 C -0.0283(5) -0.2120(5) 0.7871(3) 0.0536(19) Uani 1 1 d D . . . .
H46 H -0.0106 -0.1597 0.7677 0.064 Uiso 1 1 calc R U . C 1
C48 C -0.0565(7) -0.2932(7) 0.7489(4) 0.095(4) Uani 1 1 d D . . . .
H48A H -0.0052 -0.3192 0.7513 0.142 Uiso 1 1 calc R U . . .
H48B H -0.1114 -0.3355 0.7571 0.142 Uiso 1 1 calc R U . . .
H48C H -0.0713 -0.2780 0.7133 0.142 Uiso 1 1 calc R U . . .
C47A C -0.1122(10) -0.209(2) 0.8118(11) 0.109(9) Uani 0.78(5) 1 d . . P D 1
H47A H -0.0947 -0.1557 0.8370 0.163 Uiso 0.78(5) 1 calc R U P D 1
H47B H -0.1637 -0.2072 0.7843 0.163 Uiso 0.78(5) 1 calc R U P D 1
H47C H -0.1317 -0.2607 0.8300 0.163 Uiso 0.78(5) 1 calc R U P D 1
C61 C -0.2000(4) 0.1462(4) 0.8123(2) 0.0332(13) Uani 1 1 d . . . . .
C66 C -0.2578(4) 0.0612(4) 0.7926(3) 0.0412(15) Uani 1 1 d . . . . .
C65 C -0.3200(4) 0.0198(5) 0.8236(4) 0.056(2) Uani 1 1 d . . . . .
H65 H -0.3616 -0.0371 0.8113 0.067 Uiso 1 1 calc R U . . .
C64 C -0.3224(5) 0.0590(7) 0.8711(4) 0.070(3) Uani 1 1 d . . . . .
H64 H -0.3645 0.0290 0.8918 0.084 Uiso 1 1 calc R U . . .
C63 C -0.2639(5) 0.1421(6) 0.8893(3) 0.060(2) Uani 1 1 d . . . . .
H63 H -0.2658 0.1683 0.9227 0.072 Uiso 1 1 calc R U . . .
C62 C -0.2026(4) 0.1883(5) 0.8601(3) 0.0469(17) Uani 1 1 d . . . . .
C70 C -0.2515(5) 0.0179(5) 0.7405(3) 0.056(2) Uani 1 1 d D . . . .
C72 C -0.2951(13) 0.0503(13) 0.6968(6) 0.062(3) Uani 0.431(12) 1 d D . P E 1
H72A H -0.3613 0.0391 0.6978 0.094 Uiso 0.431(12) 1 calc R U P E 1
H72B H -0.2886 0.0206 0.6643 0.094 Uiso 0.431(12) 1 calc R U P E 1
H72C H -0.2656 0.1137 0.6983 0.094 Uiso 0.431(12) 1 calc R U P E 1
C71 C -0.2039(10) -0.0478(9) 0.7426(6) 0.067(3) Uani 0.593(11) 1 d . . P E 1
H71A H -0.1398 -0.0217 0.7618 0.100 Uiso 0.593(11) 1 calc R U P E 1
H71B H -0.2032 -0.0706 0.7069 0.100 Uiso 0.593(11) 1 calc R U P E 1
H71C H -0.2362 -0.0959 0.7607 0.100 Uiso 0.593(11) 1 calc R U P E 1
C67 C -0.1417(5) 0.2803(6) 0.8794(3) 0.062(2) Uani 1 1 d D . . . .
C68 C -0.1898(6) 0.3468(5) 0.8578(3) 0.063(2) Uani 1 1 d . . . . .
H68A H -0.2061 0.3353 0.8195 0.095 Uiso 1 1 calc R U . . .
H68B H -0.1474 0.4065 0.8680 0.095 Uiso 1 1 calc R U . . .
H68C H -0.2464 0.3410 0.8721 0.095 Uiso 1 1 calc R U . . .
C24 C -0.074(2) 0.312(2) 0.9192(11) 0.072(4) Uani 0.314(15) 1 d . . P F 1
H24A H -0.0963 0.2969 0.9516 0.108 Uiso 0.314(15) 1 calc R U P F 1
H24B H -0.0521 0.3764 0.9203 0.108 Uiso 0.314(15) 1 calc R U P F 1
H24C H -0.0229 0.2881 0.9158 0.108 Uiso 0.314(15) 1 calc R U P F 1
C49 C 0.3084(4) 0.3287(4) 1.0018(2) 0.0285(13) Uani 1 1 d . . . . .
C54 C 0.3389(4) 0.2644(4) 1.0276(2) 0.0304(13) Uani 1 1 d . . . . .
C53 C 0.3300(4) 0.2609(4) 1.0801(2) 0.0374(15) Uani 1 1 d . . . . .
H53 H 0.3480 0.2174 1.0986 0.045 Uiso 1 1 calc R U . . .
C52 C 0.2953(4) 0.3201(4) 1.1057(2) 0.0415(16) Uani 1 1 d . . . . .
H52 H 0.2909 0.3174 1.1416 0.050 Uiso 1 1 calc R U . . .
C51 C 0.2672(4) 0.3830(5) 1.0786(2) 0.0412(16) Uani 1 1 d . . . . .
H51 H 0.2429 0.4227 1.0962 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2739(4) 0.3890(4) 1.0258(2) 0.0324(13) Uani 1 1 d . . . . .
C58 C 0.3836(4) 0.2045(4) 1.0005(2) 0.0331(13) Uani 1 1 d . . . . .
H58 H 0.3424 0.1788 0.9658 0.040 Uiso 1 1 calc R U . . .
C60 C 0.4788(4) 0.2576(4) 0.9903(3) 0.0413(15) Uani 1 1 d . . . . .
H60A H 0.4711 0.3044 0.9691 0.062 Uiso 1 1 calc R U . . .
H60B H 0.5054 0.2187 0.9715 0.062 Uiso 1 1 calc R U . . .
H60C H 0.5205 0.2835 1.0238 0.062 Uiso 1 1 calc R U . . .
C59 C 0.3950(5) 0.1289(4) 1.0311(3) 0.0448(16) Uani 1 1 d . . . . .
H59A H 0.4352 0.1524 1.0653 0.067 Uiso 1 1 calc R U . . .
H59B H 0.4233 0.0926 1.0115 0.067 Uiso 1 1 calc R U . . .
H59C H 0.3339 0.0930 1.0360 0.067 Uiso 1 1 calc R U . . .
C55 C 0.2490(5) 0.4620(4) 0.9976(3) 0.0425(16) Uani 1 1 d . . . . .
H55 H 0.2506 0.4498 0.9597 0.051 Uiso 1 1 calc R U . . .
C57 C 0.1519(6) 0.4668(6) 1.0015(4) 0.069(2) Uani 1 1 d . . . . .
H57A H 0.1061 0.4096 0.9886 0.103 Uiso 1 1 calc R U . . .
H57B H 0.1374 0.5113 0.9801 0.103 Uiso 1 1 calc R U . . .
H57C H 0.1498 0.4828 1.0381 0.103 Uiso 1 1 calc R U . . .
C56 C 0.3217(6) 0.5503(5) 1.0188(3) 0.062(2) Uani 1 1 d . . . . .
H56A H 0.3239 0.5624 1.0564 0.093 Uiso 1 1 calc R U . . .
H56B H 0.3049 0.5969 1.0005 0.093 Uiso 1 1 calc R U . . .
H56C H 0.3829 0.5483 1.0130 0.093 Uiso 1 1 calc R U . . .
C1 C 0.0274(4) 0.4418(4) 0.6271(2) 0.0270(12) Uani 1 1 d . . . . .
C2 C -0.0484(4) 0.4368(4) 0.6507(2) 0.0333(13) Uani 1 1 d . . . . .
C3 C -0.0834(5) 0.5084(4) 0.6505(3) 0.0430(16) Uani 1 1 d . . . . .
H3 H -0.1353 0.5067 0.6666 0.052 Uiso 1 1 calc R U . . .
C4 C -0.0441(5) 0.5817(4) 0.6273(3) 0.0463(17) Uani 1 1 d . . . . .
H4 H -0.0692 0.6298 0.6271 0.056 Uiso 1 1 calc R U . . .
C5 C 0.0321(5) 0.5846(4) 0.6043(3) 0.0424(15) Uani 1 1 d . . . . .
H5 H 0.0595 0.6358 0.5891 0.051 Uiso 1 1 calc R U . . .
C6 C 0.0703(4) 0.5149(4) 0.6028(2) 0.0327(13) Uani 1 1 d . . . . .
C7 C -0.0904(5) 0.3551(5) 0.6765(3) 0.0445(16) Uani 1 1 d . . . . .
H7 H -0.0374 0.3361 0.6945 0.053 Uiso 1 1 calc R U . . .
C9 C -0.1447(5) 0.3719(5) 0.7179(3) 0.058(2) Uani 1 1 d . . . . .
H9A H -0.1046 0.4197 0.7443 0.087 Uiso 1 1 calc R U . . .
H9B H -0.1654 0.3186 0.7348 0.087 Uiso 1 1 calc R U . . .
H9C H -0.1989 0.3884 0.7014 0.087 Uiso 1 1 calc R U . . .
C8 C -0.1506(5) 0.2792(5) 0.6354(4) 0.064(2) Uani 1 1 d . . . . .
H8A H -0.2036 0.2955 0.6169 0.097 Uiso 1 1 calc R U . . .
H8B H -0.1735 0.2268 0.6527 0.097 Uiso 1 1 calc R U . . .
H8C H -0.1134 0.2669 0.6102 0.097 Uiso 1 1 calc R U . . .
C10 C 0.1509(4) 0.5167(4) 0.5752(3) 0.0394(15) Uani 1 1 d . . . . .
H10 H 0.1924 0.4882 0.5967 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1144(5) 0.4620(5) 0.5216(3) 0.0506(18) Uani 1 1 d . . . . .
H11A H 0.0723 0.4047 0.5256 0.076 Uiso 1 1 calc R U . . .
H11B H 0.1668 0.4535 0.5069 0.076 Uiso 1 1 calc R U . . .
H11C H 0.0806 0.4926 0.4981 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2098(5) 0.6091(5) 0.5692(3) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.1742 0.6348 0.5433 0.084 Uiso 1 1 calc R U . . .
H12B H 0.2667 0.6060 0.5574 0.084 Uiso 1 1 calc R U . . .
H12C H 0.2262 0.6457 0.6030 0.084 Uiso 1 1 calc R U . . .
C25 C 0.5025(4) 0.5366(4) 0.7858(2) 0.0275(12) Uani 1 1 d . . . . .
C26 C 0.4605(4) 0.5844(4) 0.8156(2) 0.0297(12) Uani 1 1 d . . . . .
C27 C 0.4789(5) 0.6732(4) 0.8093(3) 0.0436(16) Uani 1 1 d . . . . .
H27 H 0.4511 0.7082 0.8281 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5372(5) 0.7115(4) 0.7760(3) 0.0520(18) Uani 1 1 d . . . . .
H28 H 0.5469 0.7716 0.7712 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5808(5) 0.6628(4) 0.7502(3) 0.0472(17) Uani 1 1 d . . . . .
H29 H 0.6223 0.6906 0.7286 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5660(4) 0.5739(4) 0.7545(2) 0.0344(14) Uani 1 1 d . . . . .
C31 C 0.4028(4) 0.5414(4) 0.8545(2) 0.0325(13) Uani 1 1 d . . . . .
H31 H 0.3594 0.4842 0.8362 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3436(4) 0.5947(5) 0.8731(3) 0.0477(18) Uani 1 1 d . . . . .
H33A H 0.3840 0.6485 0.8947 0.072 Uiso 1 1 calc R U . . .
H33B H 0.3018 0.5599 0.8940 0.072 Uiso 1 1 calc R U . . .
H33C H 0.3066 0.6100 0.8427 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4657(4) 0.5207(4) 0.9012(2) 0.0389(15) Uani 1 1 d . . . . .
H32A H 0.5004 0.4833 0.8885 0.058 Uiso 1 1 calc R U . . .
H32B H 0.4274 0.4901 0.9250 0.058 Uiso 1 1 calc R U . . .
H32C H 0.5095 0.5756 0.9199 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6201(4) 0.5199(4) 0.7310(2) 0.0385(15) Uani 1 1 d . . . . .
H34 H 0.5762 0.4601 0.7179 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6601(5) 0.5591(5) 0.6844(3) 0.063(2) Uani 1 1 d . . . . .
H36A H 0.6097 0.5664 0.6581 0.095 Uiso 1 1 calc R U . . .
H36B H 0.6897 0.5195 0.6687 0.095 Uiso 1 1 calc R U . . .
H36C H 0.7063 0.6163 0.6966 0.095 Uiso 1 1 calc R U . . .
C35 C 0.6972(5) 0.5094(5) 0.7739(3) 0.0516(19) Uani 1 1 d . . . . .
H35A H 0.7396 0.5674 0.7887 0.077 Uiso 1 1 calc R U . . .
H35B H 0.7320 0.4745 0.7587 0.077 Uiso 1 1 calc R U . . .
H35C H 0.6692 0.4797 0.8017 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2861(4) 0.0021(4) 0.5968(2) 0.0319(13) Uani 1 1 d . . . . .
C14 C 0.2218(5) -0.0784(4) 0.5986(2) 0.0381(14) Uani 1 1 d . . . . .
C15 C 0.2006(5) -0.1416(5) 0.5552(3) 0.0492(18) Uani 1 1 d . . . . .
H15 H 0.1572 -0.1974 0.5554 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2419(6) -0.1242(5) 0.5120(3) 0.0539(19) Uani 1 1 d . . . . .
H16 H 0.2249 -0.1669 0.4822 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3087(5) -0.0437(5) 0.5123(3) 0.0472(17) Uani 1 1 d . . . . .
H17 H 0.3375 -0.0327 0.4827 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3342(5) 0.0215(4) 0.5553(2) 0.0391(15) Uani 1 1 d . . . . .
C19 C 0.1845(5) -0.1015(4) 0.6488(3) 0.0443(17) Uani 1 1 d . . . . .
H19 H 0.1939 -0.0450 0.6708 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2440(7) -0.1517(6) 0.6793(3) 0.075(3) Uani 1 1 d . . . . .
H21A H 0.2403 -0.2053 0.6576 0.113 Uiso 1 1 calc R U . . .
H21B H 0.2208 -0.1672 0.7114 0.113 Uiso 1 1 calc R U . . .
H21C H 0.3088 -0.1146 0.6884 0.113 Uiso 1 1 calc R U . . .
C20 C 0.0816(6) -0.1508(5) 0.6392(3) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.0462 -0.1156 0.6207 0.090 Uiso 1 1 calc R U . . .
H20B H 0.0622 -0.1617 0.6728 0.090 Uiso 1 1 calc R U . . .
H20C H 0.0699 -0.2069 0.6178 0.090 Uiso 1 1 calc R U . . .
C22 C 0.4149(5) 0.1040(4) 0.5584(3) 0.0452(17) Uani 1 1 d . . . . .
H22 H 0.4097 0.1476 0.5862 0.054 Uiso 1 1 calc R U . . .
C23 C 0.5059(6) 0.0834(6) 0.5757(4) 0.083(3) Uani 1 1 d . . . . .
H23A H 0.5070 0.0622 0.6102 0.124 Uiso 1 1 calc R U . . .
H23B H 0.5582 0.1367 0.5778 0.124 Uiso 1 1 calc R U . . .
H23C H 0.5111 0.0381 0.5503 0.124 Uiso 1 1 calc R U . . .
C1A C 0.4135(6) 0.1458(6) 0.5072(4) 0.083(3) Uani 1 1 d . . . . .
H1AA H 0.4185 0.1045 0.4792 0.125 Uiso 1 1 calc R U . . .
H1AB H 0.4660 0.1996 0.5116 0.125 Uiso 1 1 calc R U . . .
H1AC H 0.3550 0.1602 0.4979 0.125 Uiso 1 1 calc R U . . .
C76 C 0.0479(4) 0.2032(4) 0.5231(2) 0.0392(15) Uani 1 1 d . . . . .
H76A H 0.1030 0.2514 0.5399 0.059 Uiso 1 1 calc R U . . .
H76B H -0.0013 0.1982 0.5437 0.059 Uiso 1 1 calc R U . . .
H76C H 0.0259 0.2152 0.4876 0.059 Uiso 1 1 calc R U . . .
C77 C 0.1506(5) 0.1257(5) 0.4912(3) 0.0470(17) Uani 1 1 d . . . . .
H77A H 0.1276 0.1248 0.4537 0.070 Uiso 1 1 calc R U . . .
H77B H 0.1751 0.0759 0.4968 0.070 Uiso 1 1 calc R U . . .
H77C H 0.2003 0.1806 0.5041 0.070 Uiso 1 1 calc R U . . .
C78 C -0.0112(4) 0.0429(4) 0.4979(2) 0.0380(14) Uani 1 1 d . . . . .
H78A H -0.0327 0.0484 0.4606 0.046 Uiso 1 1 calc R U . . .
H78B H -0.0621 0.0435 0.5169 0.046 Uiso 1 1 calc R U . . .
C80 C -0.1625(5) -0.0607(5) 0.9012(3) 0.0537(19) Uani 1 1 d D . . . .
H80A H -0.1948 -0.1035 0.8706 0.081 Uiso 1 1 calc R U . . .
H80B H -0.2083 -0.0425 0.9179 0.081 Uiso 1 1 calc R U . . .
H80C H -0.1265 -0.0874 0.9263 0.081 Uiso 1 1 calc R U . . .
C79 C 0.0742(4) 0.2156(4) 1.0105(3) 0.0454(17) Uani 1 1 d D . . . .
H79A H 0.0754 0.2721 0.9975 0.068 Uiso 1 1 calc R U . . .
H79B H 0.1379 0.2125 1.0199 0.068 Uiso 1 1 calc R U . . .
H79C H 0.0452 0.2103 1.0415 0.068 Uiso 1 1 calc R U . . .
C75 C 0.0910(5) 0.4792(5) 0.8509(3) 0.0517(18) Uani 1 1 d D . . . .
H75A H 0.0236 0.4623 0.8381 0.078 Uiso 1 1 calc R U . . .
H75B H 0.1130 0.5406 0.8666 0.078 Uiso 1 1 calc R U . . .
H75C H 0.1053 0.4415 0.8773 0.078 Uiso 1 1 calc R U . . .
C73 C 0.4433(6) 0.0345(5) 0.7687(3) 0.067(2) Uani 1 1 d D . . . .
H73A H 0.4859 0.0207 0.7475 0.100 Uiso 1 1 calc R U . . .
H73B H 0.3898 -0.0177 0.7672 0.100 Uiso 1 1 calc R U . . .
H73C H 0.4758 0.0526 0.8052 0.100 Uiso 1 1 calc R U . . .
C74 C 0.5560(4) 0.2433(5) 0.8594(3) 0.0528(19) Uani 1 1 d D . . . .
H74A H 0.5815 0.2188 0.8319 0.079 Uiso 1 1 calc R U . . .
H74B H 0.5917 0.2405 0.8938 0.079 Uiso 1 1 calc R U . . .
H74C H 0.5600 0.3046 0.8549 0.079 Uiso 1 1 calc R U . . .
C83 C 0.6936(7) 0.4126(7) 0.5623(4) 0.097(4) Uani 1 1 d . . . . .
H83A H 0.7406 0.3957 0.5461 0.145 Uiso 1 1 calc R U . . .
H83B H 0.7109 0.4166 0.6005 0.145 Uiso 1 1 calc R U . . .
H83C H 0.6900 0.4697 0.5522 0.145 Uiso 1 1 calc R U . . .
C81 C 0.5209(10) 0.1847(11) 0.3839(7) 0.167(7) Uani 1 1 d . . . . .
H81A H 0.5364 0.1823 0.3489 0.250 Uiso 1 1 calc R U . . .
H81B H 0.4933 0.1250 0.3920 0.250 Uiso 1 1 calc R U . . .
H81C H 0.5775 0.2135 0.4099 0.250 Uiso 1 1 calc R U . . .
C84 C 0.1721(8) 0.6617(7) 0.7480(5) 0.098(4) Uani 1 1 d . . . . .
H84A H 0.1401 0.7002 0.7304 0.148 Uiso 1 1 calc R U . . .
H84B H 0.2242 0.6588 0.7311 0.148 Uiso 1 1 calc R U . . .
H84C H 0.1957 0.6850 0.7849 0.148 Uiso 1 1 calc R U . . .
C82 C 0.2092(9) 0.2083(7) 0.3644(5) 0.100(4) Uani 1 1 d . . . . .
H82A H 0.1525 0.1667 0.3436 0.149 Uiso 1 1 calc R U . . .
H82B H 0.2427 0.2463 0.3414 0.149 Uiso 1 1 calc R U . . .
H82C H 0.1925 0.2443 0.3908 0.149 Uiso 1 1 calc R U . . .
C85 C 0.6207(6) 0.2217(7) 0.7110(4) 0.078(3) Uani 1 1 d . . . . .
C21A C -0.3021(15) -0.0899(12) 0.7438(9) 0.067(3) Uani 0.407(11) 1 d . . P E 2
H21D H -0.2714 -0.1076 0.7756 0.100 Uiso 0.407(11) 1 calc R U P E 2
H21E H -0.2962 -0.1246 0.7130 0.100 Uiso 0.407(11) 1 calc R U P E 2
H21F H -0.3682 -0.1000 0.7449 0.100 Uiso 0.407(11) 1 calc R U P E 2
C20A C -0.3443(10) -0.0115(10) 0.6978(6) 0.062(3) Uani 0.569(12) 1 d . . P E 2
H20D H -0.3854 -0.0665 0.7056 0.094 Uiso 0.569(12) 1 calc R U P E 2
H20E H -0.3293 -0.0203 0.6631 0.094 Uiso 0.569(12) 1 calc R U P E 2
H20F H -0.3756 0.0341 0.6983 0.094 Uiso 0.569(12) 1 calc R U P E 2
C69 C -0.1270(10) 0.2953(10) 0.9424(4) 0.072(4) Uani 0.686(15) 1 d D . P F 2
H69A H -0.1857 0.2963 0.9526 0.108 Uiso 0.686(15) 1 calc R U P F 2
H69B H -0.0793 0.3514 0.9555 0.108 Uiso 0.686(15) 1 calc R U P F 2
H69C H -0.1071 0.2475 0.9573 0.108 Uiso 0.686(15) 1 calc R U P F 2
C47B C -0.098(4) -0.162(5) 0.790(4) 0.109(9) Uani 0.22(5) 1 d D . P D 2
H47D H -0.0708 -0.1104 0.8161 0.163 Uiso 0.22(5) 1 calc R U P D 2
H47E H -0.1142 -0.1422 0.7554 0.163 Uiso 0.22(5) 1 calc R U P D 2
H47F H -0.1543 -0.1997 0.7992 0.163 Uiso 0.22(5) 1 calc R U P D 2
C44B C 0.349(3) -0.074(3) 0.9281(8) 0.068(3) Uani 0.24(2) 1 d D U P B 2
H44D H 0.3137 -0.0385 0.9424 0.102 Uiso 0.24(2) 1 calc R U P B 2
H44E H 0.3369 -0.1300 0.9430 0.102 Uiso 0.24(2) 1 calc R U P B 2
H44F H 0.4155 -0.0423 0.9372 0.102 Uiso 0.24(2) 1 calc R U P B 2
O46B O 0.5376(10) 0.2316(12) 0.6925(5) 0.044(5) Uani 0.42(2) 1 d . . P A 2
H46B H 0.5022 0.2163 0.7139 0.067 Uiso 0.42(2) 1 calc R U P A 2
H43A H 0.30(2) -0.029(18) 0.827(11) 0.053 Uiso 0.24(2) 1 d . U P B 2
H36 H 0.4510(14) 0.186(4) 0.8881(6) 0.067 Uiso 1 1 d D U . . .
H35 H 0.400(4) 0.092(3) 0.7145(4) 0.067 Uiso 1 1 d D U . . .
H37 H 0.132(5) 0.510(3) 0.7869(13) 0.067 Uiso 1 1 d D U . . .
H38 H -0.1334(12) 0.045(3) 0.868(3) 0.067 Uiso 1 1 d D U . . .
H39 H -0.030(3) 0.119(3) 0.9806(17) 0.067 Uiso 1 1 d D U . . .
H25 H 0.155(3) 0.171(3) 0.7972(18) 0.000 Uiso 1 1 d . U . . .
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
O24 Ho1 O14 93.53(15) . .
O24 Ho1 O3 87.75(13) . .
O14 Ho1 O3 152.42(13) . .
O24 Ho1 O25 79.53(13) . .
O14 Ho1 O25 80.15(13) . .
O3 Ho1 O25 72.99(13) . .
O24 Ho1 O6 153.16(13) . .
O14 Ho1 O6 99.41(13) . .
O3 Ho1 O6 91.37(12) . .
O25 Ho1 O6 125.71(12) . .
O24 Ho1 O27 78.28(14) . .
O14 Ho1 O27 129.48(14) . .
O3 Ho1 O27 77.76(13) . .
O25 Ho1 O27 143.69(13) . .
O6 Ho1 O27 75.33(14) . .
O24 Ho1 O26 77.80(14) . .
O14 Ho1 O26 77.58(14) . .
O3 Ho1 O26 129.34(14) . .
O25 Ho1 O26 146.94(13) . .
O6 Ho1 O26 82.14(13) . .
O27 Ho1 O26 51.91(14) . .
O24 Ho1 O7 146.47(12) . .
O14 Ho1 O7 84.25(13) . .
O3 Ho1 O7 79.72(12) . .
O25 Ho1 O7 67.10(11) . .
O6 Ho1 O7 58.95(11) . .
O27 Ho1 O7 127.94(13) . .
O26 Ho1 O7 133.46(13) . .
O24 Ho1 N3 72.97(14) . .
O14 Ho1 N3 103.62(15) . .
O3 Ho1 N3 103.09(14) . .
O25 Ho1 N3 152.40(13) . .
O6 Ho1 N3 81.14(13) . .
O27 Ho1 N3 26.15(14) . .
O26 Ho1 N3 26.25(14) . .
O7 Ho1 N3 140.09(12) . .
O24 Ho1 P2 170.36(10) . .
O14 Ho1 P2 94.21(10) . .
O3 Ho1 P2 82.73(9) . .
O25 Ho1 P2 96.15(9) . .
O6 Ho1 P2 29.58(9) . .
O27 Ho1 P2 101.05(10) . .
O26 Ho1 P2 109.51(11) . .
O7 Ho1 P2 29.52(8) . .
N3 Ho1 P2 110.63(10) . .
O24 Ho1 Ho2 73.07(9) . .
O14 Ho1 Ho2 114.98(10) . .
O3 Ho1 Ho2 39.53(9) . .
O25 Ho1 Ho2 35.29(9) . .
O6 Ho1 Ho2 120.89(8) . .
O27 Ho1 Ho2 109.96(10) . .
O26 Ho1 Ho2 148.71(10) . .
O7 Ho1 Ho2 77.63(8) . .
N3 Ho1 Ho2 129.29(11) . .
P2 Ho1 Ho2 98.41(3) . .
O24 Ho1 Ho3 113.42(10) . .
O14 Ho1 Ho3 69.93(10) . .
O3 Ho1 Ho3 84.27(9) . .
O25 Ho1 Ho3 35.17(9) . .
O6 Ho1 Ho3 93.15(9) . .
O27 Ho1 Ho3 158.26(10) . .
O26 Ho1 Ho3 145.96(11) . .
O7 Ho1 Ho3 34.89(8) . .
N3 Ho1 Ho3 170.71(11) . .
P2 Ho1 Ho3 64.23(3) . .
Ho2 Ho1 Ho3 59.970(8) . .
O15 Ho3 O19 90.84(14) . .
O15 Ho3 O10 150.40(13) . .
O19 Ho3 O10 107.70(13) . .
O15 Ho3 O7 91.76(14) . .
O19 Ho3 O7 147.35(13) . .
O10 Ho3 O7 84.85(13) . .
O15 Ho3 O25 80.23(13) . .
O19 Ho3 O25 78.32(12) . .
O10 Ho3 O25 125.30(13) . .
O7 Ho3 O25 70.09(12) . .
O15 Ho3 O36 89.22(15) . .
O19 Ho3 O36 65.68(13) . .
O10 Ho3 O36 78.28(14) . .
O7 Ho3 O36 146.88(13) . .
O25 Ho3 O36 142.32(12) . .
O15 Ho3 O35 77.05(14) . .
O19 Ho3 O35 137.26(14) . .
O10 Ho3 O35 73.68(13) . .
O7 Ho3 O35 74.77(13) . .
O25 Ho3 O35 137.13(13) . .
O36 Ho3 O35 73.22(14) . .
O15 Ho3 O11 148.90(13) . .
O19 Ho3 O11 80.07(12) . .
O10 Ho3 O11 59.49(12) . .
O7 Ho3 O11 81.04(12) . .
O25 Ho3 O11 68.85(12) . .
O36 Ho3 O11 113.15(13) . .
O35 Ho3 O11 128.70(12) . .
O15 Ho3 P3 171.97(11) . .
O19 Ho3 P3 96.04(10) . .
O10 Ho3 P3 29.36(9) . .
O7 Ho3 P3 80.21(9) . .
O25 Ho3 P3 97.08(9) . .
O36 Ho3 P3 97.38(11) . .
O35 Ho3 P3 100.41(10) . .
O11 Ho3 P3 30.22(8) . .
O15 Ho3 Ho2 113.65(10) . .
O19 Ho3 Ho2 70.37(10) . .
O10 Ho3 Ho2 94.57(9) . .
O7 Ho3 Ho2 78.84(9) . .
O25 Ho3 Ho2 34.59(9) . .
O36 Ho3 Ho2 130.38(10) . .
O35 Ho3 Ho2 151.86(10) . .
O11 Ho3 Ho2 35.32(7) . .
P3 Ho3 Ho2 65.22(3) . .
O15 Ho3 Ho1 73.63(10) . .
O19 Ho3 Ho1 112.25(9) . .
O10 Ho3 Ho1 117.47(10) . .
O7 Ho3 Ho1 38.56(9) . .
O25 Ho3 Ho1 34.66(8) . .
O36 Ho3 Ho1 162.80(11) . .
O35 Ho3 Ho1 103.42(10) . .
O11 Ho3 Ho1 82.39(8) . .
P3 Ho3 Ho1 99.83(3) . .
Ho2 Ho3 Ho1 58.804(15) . .
O23 Ho2 O20 91.97(14) . .
O23 Ho2 O11 156.08(13) . .
O20 Ho2 O11 84.61(13) . .
O23 Ho2 O37 80.93(14) . .
O20 Ho2 O37 81.97(15) . .
O11 Ho2 O37 121.75(14) . .
O23 Ho2 O25 81.86(13) . .
O20 Ho2 O25 83.27(13) . .
O11 Ho2 O25 74.24(13) . .
O37 Ho2 O25 156.85(14) . .
O23 Ho2 O2 111.75(14) . .
O20 Ho2 O2 143.31(13) . .
O11 Ho2 O2 83.72(13) . .
O37 Ho2 O2 75.03(14) . .
O25 Ho2 O2 126.13(12) . .
O23 Ho2 O3 84.62(13) . .
O20 Ho2 O3 153.85(13) . .
O11 Ho2 O3 88.11(12) . .
O37 Ho2 O3 122.77(14) . .
O25 Ho2 O3 70.58(12) . .
O2 Ho2 O3 59.97(12) . .
O23 Ho2 P1 101.15(10) . .
O20 Ho2 P1 166.87(9) . .
O11 Ho2 P1 83.20(9) . .
O37 Ho2 P1 100.38(11) . .
O25 Ho2 P1 98.04(9) . .
O2 Ho2 P1 29.77(9) . .
O3 Ho2 P1 30.33(8) . .
O23 Ho2 Ho1 73.22(10) . .
O20 Ho2 Ho1 118.09(10) . .
O11 Ho2 Ho1 87.51(9) . .
O37 Ho2 Ho1 147.25(11) . .
O25 Ho2 Ho1 36.02(9) . .
O2 Ho2 Ho1 96.01(9) . .
O3 Ho2 Ho1 36.31(8) . .
P1 Ho2 Ho1 66.24(3) . .
O23 Ho2 Ho3 116.73(10) . .
O20 Ho2 Ho3 75.21(9) . .
O11 Ho2 Ho3 39.58(9) . .
O37 Ho2 Ho3 151.21(11) . .
O25 Ho2 Ho3 35.83(9) . .
O2 Ho2 Ho3 114.34(9) . .
O3 Ho2 Ho3 83.21(8) . .
P1 Ho2 Ho3 98.17(3) . .
Ho1 Ho2 Ho3 61.226(16) . .
O12 Ho4 O4 85.78(14) . .
O12 Ho4 O8 98.36(13) . .
O4 Ho4 O8 81.74(14) . .
O12 Ho4 O40 80.81(15) . .
O4 Ho4 O40 86.81(15) . .
O8 Ho4 O40 168.54(15) . .
O12 Ho4 O41 83.11(14) . .
O4 Ho4 O41 161.82(15) . .
O8 Ho4 O41 85.70(15) . .
O40 Ho4 O41 105.47(16) . .
O12 Ho4 O33 162.49(14) . .
O4 Ho4 O33 78.48(15) . .
O8 Ho4 O33 87.03(15) . .
O40 Ho4 O33 90.60(15) . .
O41 Ho4 O33 114.03(15) . .
O12 Ho4 O32 137.26(15) . .
O4 Ho4 O32 126.69(16) . .
O8 Ho4 O32 111.90(15) . .
O40 Ho4 O32 75.07(17) . .
O41 Ho4 O32 70.38(16) . .
O33 Ho4 O32 52.68(15) . .
O12 Ho4 N1 160.00(15) . .
O4 Ho4 N1 102.39(15) . .
O8 Ho4 N1 100.85(15) . .
O40 Ho4 N1 81.45(16) . .
O41 Ho4 N1 92.81(15) . .
O33 Ho4 N1 26.18(15) . .
O32 Ho4 N1 26.52(15) . .
O16 Ho5 O18 100.57(14) . .
O16 Ho5 O22 89.28(15) . .
O18 Ho5 O22 88.44(14) . .
O16 Ho5 O39 169.83(17) . .
O18 Ho5 O39 83.51(14) . .
O22 Ho5 O39 100.20(17) . .
O16 Ho5 O38 102.32(15) . .
O18 Ho5 O38 150.00(15) . .
O22 Ho5 O38 72.79(14) . .
O39 Ho5 O38 77.28(16) . .
O16 Ho5 O30 87.95(15) . .
O18 Ho5 O30 128.36(14) . .
O22 Ho5 O30 142.94(14) . .
O39 Ho5 O30 82.27(16) . .
O38 Ho5 O30 71.77(14) . .
O16 Ho5 O29 85.48(16) . .
O18 Ho5 O29 77.73(15) . .
O22 Ho5 O29 164.01(14) . .
O39 Ho5 O29 86.32(18) . .
O38 Ho5 O29 123.10(14) . .
O30 Ho5 O29 52.04(14) . .
O16 Ho5 N2 86.55(15) . .
O18 Ho5 N2 103.13(15) . .
O22 Ho5 N2 168.24(14) . .
O39 Ho5 N2 83.45(17) . .
O38 Ho5 N2 97.37(15) . .
O30 Ho5 N2 25.96(14) . .
O29 Ho5 N2 26.08(14) . .
O15 P4 O14 112.1(2) . .
O15 P4 O16 111.7(2) . .
O14 P4 O16 113.3(2) . .
O15 P4 O13 106.8(2) . .
O14 P4 O13 104.8(2) . .
O16 P4 O13 107.4(2) . .
O24 P6 O23 112.2(2) . .
O24 P6 O22 113.1(2) . .
O23 P6 O22 112.9(2) . .
O24 P6 O21 106.5(2) . .
O23 P6 O21 104.6(2) . .
O22 P6 O21 106.8(2) . .
O20 P5 O19 112.2(2) . .
O20 P5 O18 112.8(2) . .
O19 P5 O18 112.1(2) . .
O20 P5 O17 106.5(2) . .
O19 P5 O17 104.6(2) . .
O18 P5 O17 108.0(2) . .
O4 P1 O2 115.8(2) . .
O4 P1 O3 113.0(2) . .
O2 P1 O3 106.2(2) . .
O4 P1 O1 104.5(2) . .
O2 P1 O1 109.3(2) . .
O3 P1 O1 107.9(2) . .
O4 P1 Ho2 128.67(17) . .
O2 P1 Ho2 51.12(15) . .
O3 P1 Ho2 55.40(14) . .
O1 P1 Ho2 126.84(15) . .
O12 P3 O10 115.6(2) . .
O12 P3 O11 113.7(2) . .
O10 P3 O11 105.2(2) . .
O12 P3 O9 108.7(2) . .
O10 P3 O9 103.4(2) . .
O11 P3 O9 109.8(2) . .
O12 P3 Ho3 129.39(15) . .
O10 P3 Ho3 48.57(14) . .
O11 P3 Ho3 56.83(15) . .
O9 P3 Ho3 121.39(15) . .
O8 P2 O7 115.6(2) . .
O8 P2 O6 113.8(2) . .
O7 P2 O6 106.6(2) . .
O8 P2 O5 107.0(2) . .
O7 P2 O5 103.6(2) . .
O6 P2 O5 109.7(2) . .
O8 P2 Ho1 129.06(16) . .
O7 P2 Ho1 55.06(14) . .
O6 P2 Ho1 51.87(14) . .
O5 P2 Ho1 123.90(16) . .
C37 O13 P4 125.8(3) . .
P4 O16 Ho5 159.4(2) . .
P4 O14 Ho1 134.2(2) . .
P4 O15 Ho3 133.3(2) . .
C61 O21 P6 123.2(4) . .
P6 O23 Ho2 130.8(2) . .
P6 O24 Ho1 132.8(2) . .
P6 O22 Ho5 162.1(2) . .
C49 O17 P5 128.3(3) . .
P5 O20 Ho2 131.6(2) . .
P5 O19 Ho3 138.1(2) . .
P5 O18 Ho5 154.5(2) . .
C1 O1 P1 125.3(3) . .
P1 O4 Ho4 153.0(3) . .
P1 O3 Ho1 158.1(2) . .
P1 O3 Ho2 94.27(16) . .
Ho1 O3 Ho2 104.16(14) . .
P1 O2 Ho2 99.11(19) . .
P3 O10 Ho3 102.07(18) . .
P3 O12 Ho4 148.6(2) . .
C25 O9 P3 124.1(3) . .
P3 O11 Ho2 159.0(2) . .
P3 O11 Ho3 92.95(17) . .
Ho2 O11 Ho3 105.10(13) . .
C13 O5 P2 121.4(4) . .
P2 O8 Ho4 147.0(2) . .
P2 O6 Ho1 98.55(17) . .
P2 O7 Ho3 156.6(2) . .
P2 O7 Ho1 95.42(17) . .
Ho3 O7 Ho1 106.55(13) . .
Ho2 O25 Ho1 108.69(15) . .
Ho2 O25 Ho3 109.58(14) . .
Ho1 O25 Ho3 110.17(14) . .
Ho2 O25 H25 123(4) . .
Ho1 O25 H25 107(4) . .
Ho3 O25 H25 99(4) . .
N1 O32 Ho4 95.3(3) . .
N1 O33 Ho4 96.2(4) . .
N2 O30 Ho5 96.9(3) . .
N2 O29 Ho5 95.4(3) . .
N3 O26 Ho1 94.5(3) . .
N3 O27 Ho1 94.7(3) . .
C74 O36 Ho3 127.4(4) . .
C74 O36 H36 106.8(17) . .
Ho3 O36 H36 119.1(17) . .
C73 O35 Ho3 129.1(4) . .
C73 O35 H35 106.4(16) . .
Ho3 O35 H35 117.6(16) . .
C75 O37 Ho2 125.5(4) . .
C75 O37 H37 108.6(16) . .
Ho2 O37 H37 122.6(16) . .
C80 O38 Ho5 139.4(4) . .
C80 O38 H38 109.4(14) . .
Ho5 O38 H38 111.0(14) . .
C79 O39 Ho5 131.0(4) . .
C79 O39 H39 108.6(14) . .
Ho5 O39 H39 119.8(15) . .
Ho4 O41 H41A 109.4 . .
Ho4 O41 H41B 109.4 . .
H41A O41 H41B 109.4 . .
Ho4 O40 H40A 109.5 . .
Ho4 O40 H40B 109.3 . .
H40A O40 H40B 109.3 . .
H48D O48 H48E 109.5 . .
C84 O45 H45 109.5 . .
C83 O44 H44 109.5 . .
H47G O47 H47H 109.5 . .
C82 O43 H43B 109.5 . .
C81 O42 H42 109.5 . .
C85 O46A H46A 109.5 . .
O34 N1 O33 122.8(6) . .
O34 N1 O32 121.4(6) . .
O33 N1 O32 115.8(5) . .
O34 N1 Ho4 178.7(5) . .
O33 N1 Ho4 57.6(3) . .
O32 N1 Ho4 58.2(3) . .
O31 N2 O30 121.3(5) . .
O31 N2 O29 122.9(5) . .
O30 N2 O29 115.7(5) . .
O31 N2 Ho5 177.6(4) . .
O30 N2 Ho5 57.2(3) . .
O29 N2 Ho5 58.6(3) . .
O28 N3 O27 121.5(6) . .
O28 N3 O26 121.7(5) . .
O27 N3 O26 116.8(5) . .
O28 N3 Ho1 168.4(4) . .
O27 N3 Ho1 59.2(3) . .
O26 N3 Ho1 59.3(3) . .
C78 N4 C76 111.2(5) . .
C78 N4 C77 112.4(5) . .
C76 N4 C77 111.0(5) . .
C78 N4 H4A 107.3 . .
C76 N4 H4A 107.3 . .
C77 N4 H4A 107.3 . .
C42 C37 C38 123.6(6) . .
C42 C37 O13 117.7(6) . .
C38 C37 O13 118.6(6) . .
C39 C38 C37 117.5(8) . .
C39 C38 C43 119.6(8) . .
C37 C38 C43 122.8(7) . .
C40 C39 C38 120.9(9) . .
C40 C39 H39A 119.6 . .
C38 C39 H39A 119.6 . .
C39 C40 C41 121.5(8) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C40 C41 C42 119.5(8) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C37 C42 C41 117.0(7) . .
C37 C42 C46 121.5(6) . .
C41 C42 C46 121.5(7) . .
C44A C43 C45 112.5(8) . .
C44A C43 C38 116.7(9) . .
C45 C43 C38 110.9(6) . .
C45 C43 C44B 102.4(16) . .
C38 C43 C44B 94.2(18) . .
C44A C43 H43 105.2 . .
C45 C43 H43 105.2 . .
C38 C43 H43 105.2 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C44A H44A 109.5 . .
C43 C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C43 C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C48 C46 C47B 118(3) . .
C48 C46 C42 112.9(7) . .
C47B C46 C42 126(3) . .
C48 C46 C47A 108.6(10) . .
C42 C46 C47A 109.3(12) . .
C48 C46 H46 108.6 . .
C42 C46 H46 108.6 . .
C47A C46 H46 108.6 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C47A H47A 109.5 . .
C46 C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C46 C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C62 C61 O21 119.2(6) . .
C62 C61 C66 122.9(6) . .
O21 C61 C66 117.9(5) . .
C65 C66 C61 116.4(7) . .
C65 C66 C70 122.7(7) . .
C61 C66 C70 120.9(6) . .
C64 C65 C66 121.6(7) . .
C64 C65 H65 119.2 . .
C66 C65 H65 119.2 . .
C65 C64 C63 120.2(7) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C64 C63 C62 121.6(7) . .
C64 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C63 C62 C61 117.2(7) . .
C63 C62 C67 121.2(7) . .
C61 C62 C67 121.6(6) . .
C72 C70 C71 130.7(12) . .
C72 C70 C66 112.9(10) . .
C71 C70 C66 116.5(9) . .
C66 C70 C20A 115.9(7) . .
C66 C70 C21A 103.1(9) . .
C20A C70 C21A 73.2(10) . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C24 C67 C62 132.4(18) . .
C24 C67 C68 114.5(16) . .
C62 C67 C68 110.0(6) . .
C62 C67 C69 109.3(9) . .
C68 C67 C69 107.1(7) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C24 H24A 109.5 . .
C67 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C67 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C50 C49 O17 117.6(5) . .
C50 C49 C54 124.0(5) . .
O17 C49 C54 118.2(5) . .
C53 C54 C49 116.6(6) . .
C53 C54 C58 121.6(6) . .
C49 C54 C58 121.8(5) . .
C52 C53 C54 121.4(6) . .
C52 C53 H53 119.3 . .
C54 C53 H53 119.3 . .
C51 C52 C53 119.7(6) . .
C51 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C52 C51 C50 121.3(6) . .
C52 C51 H51 119.4 . .
C50 C51 H51 119.4 . .
C49 C50 C51 117.0(6) . .
C49 C50 C55 122.1(5) . .
C51 C50 C55 120.8(6) . .
C59 C58 C54 113.5(5) . .
C59 C58 C60 109.3(5) . .
C54 C58 C60 110.4(5) . .
C59 C58 H58 107.8 . .
C54 C58 H58 107.8 . .
C60 C58 H58 107.8 . .
C58 C60 H60A 109.5 . .
C58 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C58 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C50 C55 C57 112.9(6) . .
C50 C55 C56 110.1(6) . .
C57 C55 C56 110.2(6) . .
C50 C55 H55 107.8 . .
C57 C55 H55 107.8 . .
C56 C55 H55 107.8 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C2 C1 O1 117.7(5) . .
C2 C1 C6 123.5(5) . .
O1 C1 C6 118.7(5) . .
C1 C2 C3 117.8(6) . .
C1 C2 C7 120.0(5) . .
C3 C2 C7 122.2(6) . .
C4 C3 C2 121.2(6) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.4(6) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 122.3(6) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C1 115.8(6) . .
C5 C6 C10 122.1(6) . .
C1 C6 C10 122.1(5) . .
C9 C7 C2 113.5(6) . .
C9 C7 C8 110.6(6) . .
C2 C7 C8 111.1(6) . .
C9 C7 H7 107.1 . .
C2 C7 H7 107.1 . .
C8 C7 H7 107.1 . .
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 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 . .
C6 C10 C11 109.6(5) . .
C6 C10 C12 113.9(5) . .
C11 C10 C12 110.2(6) . .
C6 C10 H10 107.6 . .
C11 C10 H10 107.6 . .
C12 C10 H10 107.6 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C30 C25 C26 124.0(5) . .
C30 C25 O9 118.3(5) . .
C26 C25 O9 117.3(5) . .
C27 C26 C25 116.3(5) . .
C27 C26 C31 122.8(5) . .
C25 C26 C31 120.8(5) . .
C28 C27 C26 121.2(6) . .
C28 C27 H27 119.4 . .
C26 C27 H27 119.4 . .
C29 C28 C27 120.2(6) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 122.0(6) . .
C28 C29 H29 119.0 . .
C30 C29 H29 119.0 . .
C29 C30 C25 116.1(6) . .
C29 C30 C34 123.5(6) . .
C25 C30 C34 120.2(5) . .
C33 C31 C26 113.7(5) . .
C33 C31 C32 110.8(5) . .
C26 C31 C32 110.2(5) . .
C33 C31 H31 107.3 . .
C26 C31 H31 107.3 . .
C32 C31 H31 107.3 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C34 C36 112.5(6) . .
C30 C34 C35 109.5(5) . .
C36 C34 C35 111.3(6) . .
C30 C34 H34 107.8 . .
C36 C34 H34 107.8 . .
C35 C34 H34 107.8 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C14 C13 C18 123.7(5) . .
C14 C13 O5 117.5(5) . .
C18 C13 O5 118.8(5) . .
C13 C14 C15 117.5(6) . .
C13 C14 C19 121.3(5) . .
C15 C14 C19 120.8(6) . .
C16 C15 C14 121.1(7) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 119.7(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 121.6(6) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C17 C18 C13 116.2(6) . .
C17 C18 C22 121.3(6) . .
C13 C18 C22 122.3(6) . .
C20 C19 C14 113.8(6) . .
C20 C19 C21 112.2(7) . .
C14 C19 C21 108.5(6) . .
C20 C19 H19 107.3 . .
C14 C19 H19 107.3 . .
C21 C19 H19 107.3 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C22 C23 109.4(6) . .
C18 C22 C1A 112.8(6) . .
C23 C22 C1A 111.6(7) . .
C18 C22 H22 107.6 . .
C23 C22 H22 107.6 . .
C1A C22 H22 107.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C1A H1AA 109.5 . .
C22 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C22 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N4 C76 H76A 109.5 . .
N4 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N4 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N4 C77 H77A 109.5 . .
N4 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N4 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N4 C78 C78 110.9(6) . 2_556
N4 C78 H78A 109.5 . .
C78 C78 H78A 109.5 2_556 .
N4 C78 H78B 109.5 . .
C78 C78 H78B 109.5 2_556 .
H78A C78 H78B 108.1 . .
O38 C80 H80A 109.5 . .
O38 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
O38 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O39 C79 H79A 109.5 . .
O39 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
O39 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O37 C75 H75A 109.5 . .
O37 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
O37 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O35 C73 H73A 109.5 . .
O35 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
O35 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O36 C74 H74A 109.5 . .
O36 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O36 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
O44 C83 H83A 109.5 . .
O44 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O44 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O42 C81 H81A 109.5 . .
O42 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
O42 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O45 C84 H84A 109.5 . .
O45 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
O45 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
O43 C82 H82A 109.5 . .
O43 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O43 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C70 C21A H21D 109.5 . .
C70 C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C70 C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C70 C20A H20D 109.5 . .
C70 C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C70 C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C46 C47B H47D 109.5 . .
C46 C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C46 C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C43 C44B H44D 109.5 . .
C43 C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C43 C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C85 O46B H46B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O24 2.239(4) .
Ho1 O14 2.241(4) .
Ho1 O3 2.322(4) .
Ho1 O25 2.361(4) .
Ho1 O6 2.448(4) .
Ho1 O27 2.482(4) .
Ho1 O26 2.485(4) .
Ho1 O7 2.534(4) .
Ho1 N3 2.882(5) .
Ho1 P2 3.0771(15) .
Ho1 Ho2 3.8026(8) .
Ho1 Ho3 3.8965(9) .
Ho3 O15 2.220(4) .
Ho3 O19 2.262(3) .
Ho3 O10 2.324(3) .
Ho3 O7 2.325(3) .
Ho3 O25 2.391(4) .
Ho3 O36 2.443(4) .
Ho3 O35 2.462(4) .
Ho3 O11 2.540(4) .
Ho3 P3 3.0305(15) .
Ho3 Ho2 3.8487(8) .
Ho2 O23 2.225(4) .
Ho2 O20 2.242(4) .
Ho2 O11 2.305(3) .
Ho2 O37 2.319(4) .
Ho2 O25 2.319(4) .
Ho2 O2 2.384(4) .
Ho2 O3 2.496(4) .
Ho2 P1 3.0239(16) .
Ho4 O12 2.216(4) .
Ho4 O4 2.218(4) .
Ho4 O8 2.248(4) .
Ho4 O40 2.301(4) .
Ho4 O41 2.314(4) .
Ho4 O33 2.452(4) .
Ho4 O32 2.464(4) .
Ho4 N1 2.887(6) .
Ho5 O16 2.170(4) .
Ho5 O18 2.187(4) .
Ho5 O22 2.210(4) .
Ho5 O39 2.346(4) .
Ho5 O38 2.391(4) .
Ho5 O30 2.429(4) .
Ho5 O29 2.460(5) .
Ho5 N2 2.870(5) .
P4 O15 1.510(4) .
P4 O14 1.514(4) .
P4 O16 1.521(4) .
P4 O13 1.607(4) .
P6 O24 1.512(4) .
P6 O23 1.514(4) .
P6 O22 1.520(4) .
P6 O21 1.622(4) .
P5 O20 1.514(4) .
P5 O19 1.518(4) .
P5 O18 1.521(4) .
P5 O17 1.610(4) .
P1 O4 1.497(4) .
P1 O2 1.521(4) .
P1 O3 1.531(4) .
P1 O1 1.606(4) .
P3 O12 1.502(4) .
P3 O10 1.519(4) .
P3 O11 1.527(3) .
P3 O9 1.597(4) .
P2 O8 1.492(4) .
P2 O7 1.523(3) .
P2 O6 1.536(4) .
P2 O5 1.611(4) .
O13 C37 1.404(7) .
O21 C61 1.401(7) .
O17 C49 1.402(6) .
O1 C1 1.411(6) .
O9 C25 1.419(7) .
O5 C13 1.414(6) .
O25 H25 0.72(5) .
O32 N1 1.294(7) .
O33 N1 1.281(7) .
O34 N1 1.232(7) .
O30 N2 1.266(6) .
O29 N2 1.267(6) .
O31 N2 1.221(7) .
O26 N3 1.278(7) .
O27 N3 1.274(6) .
O28 N3 1.241(6) .
O36 C74 1.452(7) .
O36 H36 0.880(10) .
O35 C73 1.411(8) .
O35 H35 0.883(10) .
O37 C75 1.449(7) .
O37 H37 0.878(10) .
O38 C80 1.442(7) .
O38 H38 0.874(9) .
O39 C79 1.415(7) .
O39 H39 0.876(9) .
O41 H41A 0.8733 .
O41 H41B 0.8721 .
O40 H40A 0.8726 .
O40 H40B 0.8728 .
O48 H48D 0.8698 .
O48 H48E 0.8697 .
O45 C84 1.329(11) .
O45 H45 0.8400 .
O44 C83 1.381(10) .
O44 H44 0.8400 .
O47 H47G 0.8705 .
O47 H47H 0.8694 .
O43 C82 1.456(12) .
O43 H43B 0.8400 .
O42 C81 1.463(15) .
O42 H42 0.8400 .
O46A C85 1.351(13) .
O46A H46A 0.8400 .
N4 C78 1.496(7) .
N4 C76 1.497(8) .
N4 C77 1.498(8) .
N4 H4A 1.0000 .
C37 C42 1.385(9) .
C37 C38 1.385(9) .
C38 C39 1.385(11) .
C38 C43 1.530(11) .
C39 C40 1.359(14) .
C39 H39A 0.9500 .
C40 C41 1.384(13) .
C40 H40 0.9500 .
C41 C42 1.412(10) .
C41 H41 0.9500 .
C42 C46 1.524(10) .
C43 C44A 1.492(12) .
C43 C45 1.521(11) .
C43 C44B 1.593(19) .
C43 H43 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C46 C48 1.497(10) .
C46 C47B 1.51(2) .
C46 C47A 1.538(16) .
C46 H46 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C61 C62 1.390(9) .
C61 C66 1.406(9) .
C66 C65 1.399(9) .
C66 C70 1.513(10) .
C65 C64 1.362(12) .
C65 H65 0.9500 .
C64 C63 1.376(12) .
C64 H64 0.9500 .
C63 C62 1.382(10) .
C63 H63 0.9500 .
C62 C67 1.503(10) .
C70 C72 1.425(15) .
C70 C71 1.436(15) .
C70 C20A 1.582(15) .
C70 C21A 1.69(2) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C67 C24 1.30(3) .
C67 C68 1.540(11) .
C67 C69 1.611(12) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C49 C50 1.386(8) .
C49 C54 1.407(8) .
C54 C53 1.398(8) .
C54 C58 1.525(8) .
C53 C52 1.394(9) .
C53 H53 0.9500 .
C52 C51 1.389(10) .
C52 H52 0.9500 .
C51 C50 1.402(8) .
C51 H51 0.9500 .
C50 C55 1.520(9) .
C58 C59 1.523(8) .
C58 C60 1.536(8) .
C58 H58 1.0000 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C55 C57 1.526(10) .
C55 C56 1.531(9) .
C55 H55 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C1 C2 1.381(8) .
C1 C6 1.412(8) .
C2 C3 1.394(8) .
C2 C7 1.532(9) .
C3 C4 1.383(10) .
C3 H3 0.9500 .
C4 C5 1.384(9) .
C4 H4 0.9500 .
C5 C6 1.398(8) .
C5 H5 0.9500 .
C6 C10 1.518(8) .
C7 C9 1.519(9) .
C7 C8 1.531(10) .
C7 H7 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C11 1.529(9) .
C10 C12 1.529(9) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C25 C30 1.398(8) .
C25 C26 1.401(8) .
C26 C27 1.392(9) .
C26 C31 1.521(8) .
C27 C28 1.389(10) .
C27 H27 0.9500 .
C28 C29 1.370(10) .
C28 H28 0.9500 .
C29 C30 1.390(9) .
C29 H29 0.9500 .
C30 C34 1.519(8) .
C31 C33 1.519(8) .
C31 C32 1.537(9) .
C31 H31 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C34 C36 1.536(9) .
C34 C35 1.538(10) .
C34 H34 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C13 C14 1.389(8) .
C13 C18 1.406(8) .
C14 C15 1.397(8) .
C14 C19 1.534(8) .
C15 C16 1.384(10) .
C15 H15 0.9500 .
C16 C17 1.395(10) .
C16 H16 0.9500 .
C17 C18 1.405(9) .
C17 H17 0.9500 .
C18 C22 1.515(9) .
C19 C20 1.514(10) .
C19 C21 1.536(11) .
C19 H19 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C22 C23 1.520(11) .
C22 C1A 1.530(11) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C78 1.511(12) 2_556
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C85 O46B 1.338(15) .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
O46B H46B 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O35 H35 O5 0.883(10) 2.14(3) 2.948(6) 151(4) .
O37 H37 O45 0.878(10) 1.689(15) 2.565(8) 175(7) .
O39 H39 O30 0.876(9) 2.43(6) 3.022(6) 126(6) 2_557
O39 H39 O31 0.876(9) 1.971(12) 2.843(6) 174(6) 2_557
O39 H39 N2 0.876(9) 2.46(3) 3.277(7) 155(7) 2_557
O41 H41A O46A 0.87 1.88 2.691(11) 154.0 .
O41 H41A O46B 0.87 1.84 2.696(15) 165.3 .
O48 H48E O2 0.87 1.98 2.811(6) 158.6 .
O48 H48D O40 0.87 1.90 2.676(7) 147.8 .
O45 H45 O2 0.84 2.69 3.068(8) 108.7 .
O44 H44 O32 0.84 2.69 3.163(8) 117.3 .
O44 H44 O41 0.84 1.87 2.694(6) 166.6 .
O47 H47G O32 0.87 2.37 3.046(7) 135.2 .
O47 H47G O34 0.87 2.22 3.077(8) 167.2 .
O47 H47G N1 0.87 2.59 3.430(7) 162.7 .
O47 H47H O42 0.87 1.80 2.606(10) 154.2 .
O43 H43B O28 0.84 2.03 2.872(9) 174.1 2_556
O42 H42 O43 0.84 2.00 2.776(11) 152.3 .
O46A H46A O10 0.84 2.11 2.717(10) 128.5 .
C76 H76A O33 0.98 2.60 3.410(8) 140.0 .
C76 H76B O27 0.98 2.46 3.218(8) 134.0 .
C77 H77C O33 0.98 2.39 3.309(8) 155.8 .
C80 H80B O31 0.98 2.61 3.197(10) 118.8 2_557
C80 H80C O30 0.98 2.42 3.051(9) 121.4 .
C73 H73C O36 0.98 2.63 3.220(9) 119.2 .
C83 H83C O34 0.98 2.57 3.531(14) 167.6 2_666
C84 H84B O48 0.98 2.56 3.464(13) 152.7 .
O46B H46B O10 0.84 2.07 2.689(11) 130.3 .
O46B H46B O35 0.84 2.28 3.022(16) 147.1 .
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_4
O15 P4 O13 C37 98.5(5) .
O14 P4 O13 C37 -142.3(5) .
O16 P4 O13 C37 -21.5(5) .
O15 P4 O16 Ho5 39.3(8) .
O14 P4 O16 Ho5 -88.6(7) .
O13 P4 O16 Ho5 156.1(7) .
O15 P4 O14 Ho1 -54.7(4) .
O16 P4 O14 Ho1 73.0(4) .
O13 P4 O14 Ho1 -170.2(3) .
O14 P4 O15 Ho3 42.4(4) .
O16 P4 O15 Ho3 -86.1(3) .
O13 P4 O15 Ho3 156.7(3) .
O24 P6 O21 C61 108.3(5) .
O23 P6 O21 C61 -132.7(4) .
O22 P6 O21 C61 -12.8(5) .
O24 P6 O23 Ho2 -53.4(4) .
O22 P6 O23 Ho2 75.9(3) .
O21 P6 O23 Ho2 -168.4(3) .
O23 P6 O24 Ho1 47.0(4) .
O22 P6 O24 Ho1 -82.1(3) .
O21 P6 O24 Ho1 160.8(3) .
O24 P6 O22 Ho5 49.3(8) .
O23 P6 O22 Ho5 -79.5(8) .
O21 P6 O22 Ho5 166.2(7) .
O20 P5 O17 C49 117.3(5) .
O19 P5 O17 C49 -123.7(5) .
O18 P5 O17 C49 -4.1(5) .
O19 P5 O20 Ho2 42.3(3) .
O18 P5 O20 Ho2 -85.5(3) .
O17 P5 O20 Ho2 156.2(2) .
O20 P5 O19 Ho3 -43.7(4) .
O18 P5 O19 Ho3 84.5(4) .
O17 P5 O19 Ho3 -158.7(3) .
O20 P5 O18 Ho5 76.8(6) .
O19 P5 O18 Ho5 -51.0(6) .
O17 P5 O18 Ho5 -165.8(5) .
O4 P1 O1 C1 -113.9(4) .
O2 P1 O1 C1 10.5(5) .
O3 P1 O1 C1 125.6(4) .
Ho2 P1 O1 C1 65.9(5) .
O2 P1 O4 Ho4 47.2(6) .
O3 P1 O4 Ho4 -75.6(6) .
O1 P1 O4 Ho4 167.4(5) .
Ho2 P1 O4 Ho4 -12.4(6) .
O4 P1 O3 Ho1 -25.4(7) .
O2 P1 O3 Ho1 -153.4(6) .
O1 P1 O3 Ho1 89.6(6) .
Ho2 P1 O3 Ho1 -147.6(7) .
O4 P1 O3 Ho2 122.1(2) .
O2 P1 O3 Ho2 -5.8(2) .
O1 P1 O3 Ho2 -122.87(17) .
O4 P1 O2 Ho2 -120.1(2) .
O3 P1 O2 Ho2 6.1(2) .
O1 P1 O2 Ho2 122.28(19) .
O12 P3 O10 Ho3 -121.1(2) .
O11 P3 O10 Ho3 5.2(2) .
O9 P3 O10 Ho3 120.28(18) .
O10 P3 O12 Ho4 50.0(5) .
O11 P3 O12 Ho4 -71.8(5) .
O9 P3 O12 Ho4 165.6(4) .
Ho3 P3 O12 Ho4 -6.2(6) .
O12 P3 O9 C25 32.1(4) .
O10 P3 O9 C25 155.4(4) .
O11 P3 O9 C25 -92.8(4) .
Ho3 P3 O9 C25 -155.3(3) .
O12 P3 O11 Ho2 -26.9(7) .
O10 P3 O11 Ho2 -154.3(6) .
O9 P3 O11 Ho2 95.1(6) .
Ho3 P3 O11 Ho2 -149.7(7) .
O12 P3 O11 Ho3 122.78(18) .
O10 P3 O11 Ho3 -4.6(2) .
O9 P3 O11 Ho3 -115.24(18) .
O8 P2 O5 C13 -84.0(4) .
O7 P2 O5 C13 153.5(4) .
O6 P2 O5 C13 40.0(5) .
Ho1 P2 O5 C13 96.6(4) .
O7 P2 O8 Ho4 -20.4(5) .
O6 P2 O8 Ho4 103.5(5) .
O5 P2 O8 Ho4 -135.1(4) .
Ho1 P2 O8 Ho4 44.2(5) .
O8 P2 O6 Ho1 -121.92(19) .
O7 P2 O6 Ho1 6.7(2) .
O5 P2 O6 Ho1 118.19(19) .
O8 P2 O7 Ho3 -78.9(6) .
O6 P2 O7 Ho3 153.5(5) .
O5 P2 O7 Ho3 37.9(6) .
Ho1 P2 O7 Ho3 159.9(6) .
O8 P2 O7 Ho1 121.2(2) .
O6 P2 O7 Ho1 -6.4(2) .
O5 P2 O7 Ho1 -122.08(18) .
Ho4 O33 N1 O34 -178.5(6) .
Ho4 O33 N1 O32 2.7(6) .
Ho4 O32 N1 O34 178.5(6) .
Ho4 O32 N1 O33 -2.7(6) .
Ho5 O30 N2 O31 177.8(5) .
Ho5 O30 N2 O29 -0.8(5) .
Ho5 O29 N2 O31 -177.8(5) .
Ho5 O29 N2 O30 0.8(5) .
Ho1 O27 N3 O28 166.5(5) .
Ho1 O27 N3 O26 -14.5(5) .
Ho1 O26 N3 O28 -166.5(5) .
Ho1 O26 N3 O27 14.5(5) .
P4 O13 C37 C42 97.2(6) .
P4 O13 C37 C38 -86.6(6) .
C42 C37 C38 C39 0.2(10) .
O13 C37 C38 C39 -175.7(6) .
C42 C37 C38 C43 176.8(6) .
O13 C37 C38 C43 0.8(9) .
C37 C38 C39 C40 -0.8(12) .
C43 C38 C39 C40 -177.4(8) .
C38 C39 C40 C41 0.7(14) .
C39 C40 C41 C42 -0.2(13) .
C38 C37 C42 C41 0.3(9) .
O13 C37 C42 C41 176.3(5) .
C38 C37 C42 C46 -176.5(6) .
O13 C37 C42 C46 -0.5(9) .
C40 C41 C42 C37 -0.3(10) .
C40 C41 C42 C46 176.4(7) .
C39 C38 C43 C44A -63.2(11) .
C37 C38 C43 C44A 120.3(10) .
C39 C38 C43 C45 67.3(10) .
C37 C38 C43 C45 -109.1(8) .
C39 C38 C43 C44B -37.7(18) .
C37 C38 C43 C44B 145.9(17) .
C37 C42 C46 C48 105.9(8) .
C41 C42 C46 C48 -70.8(10) .
C37 C42 C46 C47B -95(5) .
C41 C42 C46 C47B 88(5) .
C37 C42 C46 C47A -133.1(15) .
C41 C42 C46 C47A 50.2(16) .
P6 O21 C61 C62 90.1(6) .
P6 O21 C61 C66 -92.4(6) .
C62 C61 C66 C65 0.4(10) .
O21 C61 C66 C65 -177.0(6) .
C62 C61 C66 C70 -179.3(6) .
O21 C61 C66 C70 3.3(9) .
C61 C66 C65 C64 -1.8(11) .
C70 C66 C65 C64 177.9(7) .
C66 C65 C64 C63 1.2(12) .
C65 C64 C63 C62 0.9(12) .
C64 C63 C62 C61 -2.2(11) .
C64 C63 C62 C67 177.6(7) .
O21 C61 C62 C63 178.9(6) .
C66 C61 C62 C63 1.6(10) .
O21 C61 C62 C67 -0.9(10) .
C66 C61 C62 C67 -178.3(6) .
C65 C66 C70 C72 103.5(12) .
C61 C66 C70 C72 -76.8(12) .
C65 C66 C70 C71 -76.4(10) .
C61 C66 C70 C71 103.3(10) .
C65 C66 C70 C20A 58.4(12) .
C61 C66 C70 C20A -121.9(9) .
C65 C66 C70 C21A -19.1(11) .
C61 C66 C70 C21A 160.6(10) .
C63 C62 C67 C24 65(2) .
C61 C62 C67 C24 -115(2) .
C63 C62 C67 C68 -93.2(9) .
C61 C62 C67 C68 86.7(8) .
C63 C62 C67 C69 24.2(10) .
C61 C62 C67 C69 -155.9(8) .
P5 O17 C49 C50 -102.0(5) .
P5 O17 C49 C54 83.6(6) .
C50 C49 C54 C53 2.3(8) .
O17 C49 C54 C53 176.3(5) .
C50 C49 C54 C58 -174.9(5) .
O17 C49 C54 C58 -0.9(7) .
C49 C54 C53 C52 -1.9(8) .
C58 C54 C53 C52 175.3(5) .
C54 C53 C52 C51 1.2(9) .
C53 C52 C51 C50 -0.7(10) .
O17 C49 C50 C51 -175.9(5) .
C54 C49 C50 C51 -1.8(8) .
O17 C49 C50 C55 0.9(8) .
C54 C49 C50 C55 175.0(5) .
C52 C51 C50 C49 1.0(9) .
C52 C51 C50 C55 -175.8(6) .
C53 C54 C58 C59 13.8(8) .
C49 C54 C58 C59 -169.2(5) .
C53 C54 C58 C60 -109.3(6) .
C49 C54 C58 C60 67.7(7) .
C49 C50 C55 C57 129.6(7) .
C51 C50 C55 C57 -53.8(8) .
C49 C50 C55 C56 -106.9(7) .
C51 C50 C55 C56 69.8(8) .
P1 O1 C1 C2 -101.4(5) .
P1 O1 C1 C6 82.4(6) .
O1 C1 C2 C3 -176.4(5) .
C6 C1 C2 C3 -0.4(9) .
O1 C1 C2 C7 4.3(8) .
C6 C1 C2 C7 -179.7(6) .
C1 C2 C3 C4 0.3(9) .
C7 C2 C3 C4 179.6(6) .
C2 C3 C4 C5 -0.7(10) .
C3 C4 C5 C6 1.3(11) .
C4 C5 C6 C1 -1.3(9) .
C4 C5 C6 C10 177.0(6) .
C2 C1 C6 C5 0.9(9) .
O1 C1 C6 C5 176.9(5) .
C2 C1 C6 C10 -177.4(6) .
O1 C1 C6 C10 -1.4(8) .
C1 C2 C7 C9 157.1(6) .
C3 C2 C7 C9 -22.2(9) .
C1 C2 C7 C8 -77.5(8) .
C3 C2 C7 C8 103.2(7) .
C5 C6 C10 C11 -101.0(7) .
C1 C6 C10 C11 77.2(7) .
C5 C6 C10 C12 23.0(9) .
C1 C6 C10 C12 -158.8(6) .
P3 O9 C25 C30 -86.4(6) .
P3 O9 C25 C26 99.5(5) .
C30 C25 C26 C27 5.4(9) .
O9 C25 C26 C27 179.0(5) .
C30 C25 C26 C31 -171.4(6) .
O9 C25 C26 C31 2.2(8) .
C25 C26 C27 C28 -1.2(9) .
C31 C26 C27 C28 175.5(6) .
C26 C27 C28 C29 -2.5(11) .
C27 C28 C29 C30 2.4(11) .
C28 C29 C30 C25 1.4(10) .
C28 C29 C30 C34 -173.6(7) .
C26 C25 C30 C29 -5.5(9) .
O9 C25 C30 C29 -179.1(5) .
C26 C25 C30 C34 169.7(5) .
O9 C25 C30 C34 -3.9(8) .
C27 C26 C31 C33 17.7(8) .
C25 C26 C31 C33 -165.7(5) .
C27 C26 C31 C32 -107.3(7) .
C25 C26 C31 C32 69.3(7) .
C29 C30 C34 C36 -24.4(9) .
C25 C30 C34 C36 160.8(6) .
C29 C30 C34 C35 99.9(7) .
C25 C30 C34 C35 -74.9(7) .
P2 O5 C13 C14 -93.5(6) .
P2 O5 C13 C18 89.1(6) .
C18 C13 C14 C15 -3.5(10) .
O5 C13 C14 C15 179.1(6) .
C18 C13 C14 C19 169.0(6) .
O5 C13 C14 C19 -8.3(9) .
C13 C14 C15 C16 -0.4(11) .
C19 C14 C15 C16 -173.0(7) .
C14 C15 C16 C17 2.6(12) .
C15 C16 C17 C18 -1.2(12) .
C16 C17 C18 C13 -2.4(10) .
C16 C17 C18 C22 172.2(7) .
C14 C13 C18 C17 4.8(10) .
O5 C13 C18 C17 -177.8(6) .
C14 C13 C18 C22 -169.7(6) .
O5 C13 C18 C22 7.6(9) .
C13 C14 C19 C20 140.2(7) .
C15 C14 C19 C20 -47.5(9) .
C13 C14 C19 C21 -94.1(8) .
C15 C14 C19 C21 78.2(9) .
C17 C18 C22 C23 -78.9(9) .
C13 C18 C22 C23 95.4(8) .
C17 C18 C22 C1A 45.9(9) .
C13 C18 C22 C1A -139.8(7) .
C76 N4 C78 C78 -172.1(6) 2_556
C77 N4 C78 C78 62.8(8) 2_556
