#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:33:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232886 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/83/4348361.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_4348361
loop_
_publ_author_name
'Le Fur, Mariane'
'Beyler, Maryline'
'Lepareur, Nicolas'
'Fougère, Olivier'
'Platas-Iglesias, Carlos'
'Rousseaux, Olivier'
'Tripier, Raphaël'
_publ_section_title
;
 Pyclen Tri-n-butylphosphonate Ester as Potential Chelator for Targeted
 Radiotherapy: From Yttrium(III) Complexation to (90)Y Radiolabeling.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8003
_journal_page_last               8012
_journal_paper_doi               10.1021/acs.inorgchem.6b01135
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H96 Ho2 N8 O18 P6, 9(H2 0)'
_chemical_formula_sum            'C52 H114 Ho2 N8 O27 P6'
_chemical_formula_weight         1799.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                116.119(2)
_cell_angle_beta                 94.796(3)
_cell_angle_gamma                104.039(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2369(10)
_cell_length_b                   16.5506(11)
_cell_length_c                   18.6914(13)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.77
_cell_measurement_wavelength     0.71073
_cell_volume                     3743.6(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53972
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.041
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         17030
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+6.6581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                12694
_reflns_number_total             17030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01135_si_002.cif
_cod_data_source_block           P04180
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3743.6(4)
_cod_database_code               4348361
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.023082(14) 0.097468(12) 0.915841(10) 0.01442(5) Uani 1 1 d . . .
P1 P -0.11065(8) 0.00824(8) 0.72282(6) 0.0207(2) Uani 1 1 d . A .
O1 O -0.0297(2) 0.0086(2) 0.78020(16) 0.0224(6) Uani 1 1 d . . .
O2 O -0.0811(2) 0.0411(2) 0.66353(17) 0.0295(7) Uani 1 1 d . . .
C3 C -0.1804(3) 0.0758(3) 0.7901(2) 0.0235(9) Uani 1 1 d . . .
H3A H -0.2163 0.1018 0.7621 0.028 Uiso 1 1 calc R . .
H3B H -0.2301 0.0334 0.8027 0.028 Uiso 1 1 calc R . .
O4 O -0.1863(2) -0.0961(2) 0.66973(19) 0.0327(8) Uani 1 1 d . . .
C5A C -0.2403(5) -0.1514(4) 0.7008(4) 0.0540(16) Uani 0.50 1 d P A 1
H5A1 H -0.2158 -0.1195 0.7607 0.065 Uiso 0.50 1 calc PR A 1
H5A2 H -0.2276 -0.2132 0.6777 0.065 Uiso 0.50 1 calc PR A 1
C6A C -0.3477(14) -0.1684(15) 0.6831(10) 0.081(2) Uani 0.50 1 d P A 1
H6A1 H -0.3610 -0.1071 0.7111 0.097 Uiso 0.50 1 calc PR A 1
H6A2 H -0.3800 -0.2090 0.7059 0.097 Uiso 0.50 1 calc PR A 1
C7A C -0.3937(10) -0.2149(12) 0.5935(10) 0.081(2) Uani 0.50 1 d P A 1
H7A1 H -0.3589 -0.1762 0.5699 0.097 Uiso 0.50 1 calc PR A 1
H7A2 H -0.3840 -0.2779 0.5659 0.097 Uiso 0.50 1 calc PR A 1
C8A C -0.4969(10) -0.2264(12) 0.5771(10) 0.081(2) Uani 0.50 1 d P A 1
H8A1 H -0.5221 -0.2559 0.5180 0.121 Uiso 0.50 1 calc PR A 1
H8A2 H -0.5072 -0.1643 0.6038 0.121 Uiso 0.50 1 calc PR A 1
H8A3 H -0.5323 -0.2669 0.5982 0.121 Uiso 0.50 1 calc PR A 1
C5B C -0.2403(5) -0.1514(4) 0.7008(4) 0.0540(16) Uani 0.50 1 d P A 2
H5B1 H -0.2403 -0.1118 0.7589 0.065 Uiso 0.50 1 calc PR A 2
H5B2 H -0.2119 -0.2020 0.6962 0.065 Uiso 0.50 1 calc PR A 2
C6B C -0.3473(14) -0.1944(14) 0.6470(11) 0.081(2) Uani 0.50 1 d P A 2
H6B1 H -0.3442 -0.2274 0.5888 0.097 Uiso 0.50 1 calc PR A 2
H6B2 H -0.3872 -0.2421 0.6601 0.097 Uiso 0.50 1 calc PR A 2
C7B C -0.3997(10) -0.1190(12) 0.6598(10) 0.081(2) Uani 0.50 1 d P A 2
H7B1 H -0.4039 -0.0875 0.7178 0.097 Uiso 0.50 1 calc PR A 2
H7B2 H -0.3579 -0.0702 0.6488 0.097 Uiso 0.50 1 calc PR A 2
C8B C -0.5003(10) -0.1551(12) 0.6085(10) 0.081(2) Uani 0.50 1 d P A 2
H8B1 H -0.5288 -0.1031 0.6227 0.121 Uiso 0.50 1 calc PR A 2
H8B2 H -0.5424 -0.2045 0.6178 0.121 Uiso 0.50 1 calc PR A 2
H8B3 H -0.4967 -0.1818 0.5508 0.121 Uiso 0.50 1 calc PR A 2
P2 P 0.15703(8) 0.01815(7) 1.01621(6) 0.0174(2) Uani 1 1 d . . .
O11 O 0.0761(2) -0.00614(18) 0.94597(15) 0.0168(6) Uani 1 1 d . . .
O12 O 0.1258(2) -0.00229(18) 1.08282(16) 0.0188(6) Uani 1 1 d . . .
C13 C 0.2245(3) 0.1431(3) 1.0565(2) 0.0220(9) Uani 1 1 d . . .
H13A H 0.2593 0.1696 1.1139 0.026 Uiso 1 1 calc R . .
H13B H 0.2751 0.1500 1.0245 0.026 Uiso 1 1 calc R . .
O14 O 0.2362(2) -0.0350(2) 0.98570(16) 0.0225(6) Uani 1 1 d . . .
C15 C 0.2712(3) -0.0391(3) 0.9130(3) 0.0271(10) Uani 1 1 d . . .
H15A H 0.2438 -0.0001 0.8947 0.032 Uiso 1 1 calc R . .
H15B H 0.2476 -0.1053 0.8683 0.032 Uiso 1 1 calc R . .
C16 C 0.3816(3) -0.0034(4) 0.9318(3) 0.0328(11) Uani 1 1 d . . .
H16A H 0.4084 -0.0487 0.9411 0.039 Uiso 1 1 calc R . .
H16B H 0.4052 0.0580 0.9827 0.039 Uiso 1 1 calc R . .
C17 C 0.4210(4) 0.0095(4) 0.8622(3) 0.0452(14) Uani 1 1 d . . .
H17A H 0.3942 -0.0511 0.8107 0.054 Uiso 1 1 calc R . .
H17B H 0.3973 0.0575 0.8551 0.054 Uiso 1 1 calc R . .
C18 C 0.5343(5) 0.0406(6) 0.8788(5) 0.077(2) Uani 1 1 d . . .
H18A H 0.5563 0.0484 0.8333 0.115 Uiso 1 1 calc R . .
H18B H 0.5580 -0.0076 0.8844 0.115 Uiso 1 1 calc R . .
H18C H 0.5612 0.1010 0.9294 0.115 Uiso 1 1 calc R . .
P3 P 0.23120(9) 0.18030(8) 0.85567(7) 0.0222(2) Uani 1 1 d . B .
O21 O 0.1727(2) 0.10901(18) 0.87778(16) 0.0201(6) Uani 1 1 d . . .
O22 O 0.2453(2) 0.1497(2) 0.77076(17) 0.0290(7) Uani 1 1 d . . .
C23 C 0.1669(3) 0.2688(3) 0.8811(3) 0.0267(10) Uani 1 1 d . . .
H23A H 0.2172 0.3320 0.9046 0.032 Uiso 1 1 calc R . .
H23B H 0.1265 0.2575 0.8299 0.032 Uiso 1 1 calc R . .
O24 O 0.3368(2) 0.2275(2) 0.91764(18) 0.0297(7) Uani 1 1 d . . .
C25A C 0.4224(6) 0.2798(6) 0.9011(4) 0.0909(17) Uani 0.50 1 d P B 1
H25A H 0.4004 0.3006 0.8623 0.109 Uiso 0.50 1 calc PR B 1
H25B H 0.4636 0.2388 0.8765 0.109 Uiso 0.50 1 calc PR B 1
C26A C 0.4801(14) 0.3620(15) 0.9782(11) 0.0909(17) Uani 0.50 1 d P B 1
H26A H 0.5440 0.3856 0.9655 0.109 Uiso 0.50 1 calc PR B 1
H26B H 0.4460 0.4099 0.9867 0.109 Uiso 0.50 1 calc PR B 1
C27A C 0.5045(16) 0.3709(18) 1.0496(13) 0.0909(17) Uani 0.50 1 d P B 1
H27A H 0.4549 0.3238 1.0575 0.109 Uiso 0.50 1 calc PR B 1
H27B H 0.5098 0.4352 1.0924 0.109 Uiso 0.50 1 calc PR B 1
C28A C 0.6033(5) 0.3541(6) 1.0526(5) 0.0909(17) Uani 0.50 1 d P B 1
H28A H 0.6226 0.3515 1.1029 0.136 Uiso 0.50 1 calc PR B 1
H28B H 0.6532 0.4059 1.0516 0.136 Uiso 0.50 1 calc PR B 1
H28C H 0.5987 0.2940 1.0053 0.136 Uiso 0.50 1 calc PR B 1
C25B C 0.4224(6) 0.2798(6) 0.9011(4) 0.0909(17) Uani 0.50 1 d P B 2
H25C H 0.4754 0.2503 0.9002 0.109 Uiso 0.50 1 calc PR B 2
H25D H 0.4035 0.2724 0.8459 0.109 Uiso 0.50 1 calc PR B 2
C26B C 0.4608(14) 0.3743(15) 0.9551(10) 0.0909(17) Uani 0.50 1 d P B 2
H26C H 0.4076 0.4040 0.9582 0.109 Uiso 0.50 1 calc PR B 2
H26D H 0.5129 0.4040 0.9344 0.109 Uiso 0.50 1 calc PR B 2
C27B C 0.5040(16) 0.3937(18) 1.0387(14) 0.0909(17) Uani 0.50 1 d P B 2
H27C H 0.4499 0.3659 1.0590 0.109 Uiso 0.50 1 calc PR B 2
H27D H 0.5255 0.4632 1.0744 0.109 Uiso 0.50 1 calc PR B 2
C28B C 0.6033(5) 0.3541(6) 1.0526(5) 0.0909(17) Uani 0.50 1 d P B 2
H28D H 0.6218 0.3705 1.1101 0.136 Uiso 0.50 1 calc PR B 2
H28E H 0.6600 0.3844 1.0370 0.136 Uiso 0.50 1 calc PR B 2
H28F H 0.5840 0.2852 1.0185 0.136 Uiso 0.50 1 calc PR B 2
N31 N -0.0363(3) 0.2051(2) 1.0304(2) 0.0205(8) Uani 1 1 d . . .
C32 C 0.0156(3) 0.2443(3) 1.1081(2) 0.0219(9) Uani 1 1 d . . .
C33 C -0.0087(4) 0.3114(3) 1.1732(3) 0.0305(11) Uani 1 1 d . . .
H33 H 0.0277 0.3367 1.2273 0.037 Uiso 1 1 calc R . .
C34 C -0.0873(4) 0.3411(3) 1.1578(3) 0.0337(12) Uani 1 1 d . . .
H34 H -0.1047 0.3882 1.2015 0.040 Uiso 1 1 calc R . .
C35 C -0.1402(4) 0.3025(3) 1.0792(3) 0.0312(11) Uani 1 1 d . . .
H35 H -0.1942 0.3225 1.0679 0.037 Uiso 1 1 calc R . .
C36 C -0.1132(3) 0.2336(3) 1.0165(3) 0.0238(10) Uani 1 1 d . . .
C37 C -0.1723(3) 0.1863(3) 0.9300(2) 0.0254(10) Uani 1 1 d . . .
H37A H -0.2272 0.1306 0.9211 0.030 Uiso 1 1 calc R . .
H37B H -0.2022 0.2310 0.9227 0.030 Uiso 1 1 calc R . .
N38 N -0.1126(3) 0.1548(2) 0.8674(2) 0.0204(8) Uani 1 1 d . . .
C39 C -0.0622(3) 0.2330(3) 0.8515(3) 0.0256(10) Uani 1 1 d . . .
H39A H -0.1115 0.2617 0.8409 0.031 Uiso 1 1 calc R . .
H39B H -0.0356 0.2066 0.8018 0.031 Uiso 1 1 calc R . .
C40 C 0.0216(3) 0.3092(3) 0.9217(3) 0.0258(10) Uani 1 1 d . . .
H40A H 0.0508 0.3602 0.9084 0.031 Uiso 1 1 calc R . .
H40B H -0.0052 0.3370 0.9712 0.031 Uiso 1 1 calc R . .
N41 N 0.1012(3) 0.2711(2) 0.9393(2) 0.0223(8) Uani 1 1 d . . .
C42 C 0.1561(3) 0.3344(3) 1.0254(2) 0.0256(10) Uani 1 1 d . . .
H42A H 0.1081 0.3542 1.0596 0.031 Uiso 1 1 calc R . .
H42B H 0.2022 0.3921 1.0290 0.031 Uiso 1 1 calc R . .
C43 C 0.2149(3) 0.2894(3) 1.0600(2) 0.0227(9) Uani 1 1 d . . .
H43A H 0.2701 0.2795 1.0316 0.027 Uiso 1 1 calc R . .
H43B H 0.2445 0.3342 1.1185 0.027 Uiso 1 1 calc R . .
N44 N 0.1559(3) 0.1969(2) 1.05250(19) 0.0196(7) Uani 1 1 d . . .
C45 C 0.1011(3) 0.2094(3) 1.1183(2) 0.0222(9) Uani 1 1 d . . .
H45A H 0.1469 0.2552 1.1717 0.027 Uiso 1 1 calc R . .
H45B H 0.0760 0.1481 1.1183 0.027 Uiso 1 1 calc R . .
Ho2 Ho -0.028343(13) 0.406392(12) 0.588058(10) 0.01299(5) Uani 1 1 d . . .
P11 P 0.15405(8) 0.55694(7) 0.55865(6) 0.0150(2) Uani 1 1 d . C .
O51 O 0.06004(19) 0.54289(17) 0.58873(15) 0.0150(6) Uani 1 1 d . . .
O52 O 0.14734(19) 0.56265(18) 0.48057(15) 0.0156(6) Uani 1 1 d . . .
C53 C 0.2007(3) 0.4610(3) 0.5508(2) 0.0189(9) Uani 1 1 d . . .
H53A H 0.2470 0.4522 0.5133 0.023 Uiso 1 1 calc R . .
H53B H 0.2378 0.4778 0.6052 0.023 Uiso 1 1 calc R . .
O54 O 0.2383(2) 0.65026(19) 0.62454(16) 0.0201(6) Uani 1 1 d . . .
C55A C 0.2361(5) 0.6922(5) 0.7103(4) 0.0679(13) Uani 0.50 1 d P C 1
H55A H 0.1981 0.6430 0.7226 0.082 Uiso 0.50 1 calc PR C 1
H55B H 0.2025 0.7413 0.7237 0.082 Uiso 0.50 1 calc PR C 1
C56A C 0.3388(11) 0.7356(11) 0.7607(8) 0.0679(13) Uani 0.50 1 d P C 1
H56A H 0.3624 0.7988 0.7641 0.082 Uiso 0.50 1 calc PR C 1
H56B H 0.3313 0.7473 0.8163 0.082 Uiso 0.50 1 calc PR C 1
C57A C 0.4123(10) 0.7034(11) 0.7495(8) 0.0679(13) Uani 0.50 1 d P C 1
H57A H 0.4333 0.7046 0.7007 0.082 Uiso 0.50 1 calc PR C 1
H57B H 0.3899 0.6365 0.7376 0.082 Uiso 0.50 1 calc PR C 1
C58A C 0.5036(5) 0.7582(5) 0.8223(4) 0.0679(13) Uani 0.50 1 d P C 1
H58A H 0.5560 0.7286 0.8087 0.102 Uiso 0.50 1 calc PR C 1
H58B H 0.4842 0.7565 0.8708 0.102 Uiso 0.50 1 calc PR C 1
H58C H 0.5283 0.8242 0.8333 0.102 Uiso 0.50 1 calc PR C 1
C55B C 0.2361(5) 0.6922(5) 0.7103(4) 0.0679(13) Uani 0.50 1 d P C 2
H55C H 0.2336 0.7573 0.7275 0.082 Uiso 0.50 1 calc PR C 2
H55D H 0.1727 0.6563 0.7153 0.082 Uiso 0.50 1 calc PR C 2
C56B C 0.3095(10) 0.6982(12) 0.7651(8) 0.0679(13) Uani 0.50 1 d P C 2
H56C H 0.3071 0.6334 0.7541 0.082 Uiso 0.50 1 calc PR C 2
H56D H 0.2978 0.7316 0.8206 0.082 Uiso 0.50 1 calc PR C 2
C57B C 0.4165(11) 0.7519(11) 0.7625(8) 0.0679(13) Uani 0.50 1 d P C 2
H57C H 0.4267 0.7194 0.7063 0.082 Uiso 0.50 1 calc PR C 2
H57D H 0.4187 0.8170 0.7747 0.082 Uiso 0.50 1 calc PR C 2
C58B C 0.5036(5) 0.7582(5) 0.8223(4) 0.0679(13) Uani 0.50 1 d P C 2
H58D H 0.5663 0.7936 0.8171 0.102 Uiso 0.50 1 calc PR C 2
H58E H 0.5045 0.6943 0.8092 0.102 Uiso 0.50 1 calc PR C 2
H58F H 0.4950 0.7909 0.8784 0.102 Uiso 0.50 1 calc PR C 2
P12 P 0.13402(8) 0.41893(7) 0.74286(6) 0.0175(2) Uani 1 1 d . . .
O61 O 0.1053(2) 0.46588(18) 0.69477(15) 0.0175(6) Uani 1 1 d . . .
O62 O 0.1284(2) 0.4571(2) 0.83017(16) 0.0236(7) Uani 1 1 d . . .
C63 C 0.0535(3) 0.2969(3) 0.6871(2) 0.0214(9) Uani 1 1 d . . .
H63A H 0.0924 0.2550 0.6877 0.026 Uiso 1 1 calc R . .
H63B H -0.0002 0.2889 0.7161 0.026 Uiso 1 1 calc R . .
O64 O 0.2446(2) 0.4189(2) 0.73332(16) 0.0215(6) Uani 1 1 d . . .
C65 C 0.3008(4) 0.3908(4) 0.7812(3) 0.0336(11) Uani 1 1 d . . .
H65A H 0.2627 0.3275 0.7728 0.040 Uiso 1 1 calc R . .
H65B H 0.3133 0.4365 0.8400 0.040 Uiso 1 1 calc R . .
C66 C 0.3969(4) 0.3879(4) 0.7558(3) 0.0417(13) Uani 1 1 d . . .
H66A H 0.4418 0.3838 0.7966 0.050 Uiso 1 1 calc R . .
H66B H 0.4285 0.4473 0.7544 0.050 Uiso 1 1 calc R . .
C67 C 0.3832(5) 0.3026(5) 0.6708(4) 0.0598(17) Uani 1 1 d . . .
H67A H 0.3424 0.2440 0.6693 0.072 Uiso 1 1 calc R . .
H67B H 0.3475 0.3117 0.6285 0.072 Uiso 1 1 calc R . .
C68 C 0.4820(5) 0.2919(5) 0.6518(5) 0.083(2) Uani 1 1 d . . .
H68A H 0.4711 0.2379 0.5975 0.124 Uiso 1 1 calc R . .
H68B H 0.5168 0.2812 0.6927 0.124 Uiso 1 1 calc R . .
H68C H 0.5223 0.3497 0.6528 0.124 Uiso 1 1 calc R . .
P13 P -0.20164(9) 0.43281(9) 0.70421(7) 0.0246(3) Uani 1 1 d . D .
O71 O -0.0992(2) 0.4701(2) 0.69334(16) 0.0226(6) Uani 1 1 d . . .
O72 O -0.2087(2) 0.4114(3) 0.77296(19) 0.0376(8) Uani 1 1 d . . .
C73 C -0.2646(3) 0.3305(3) 0.6058(3) 0.0242(10) Uani 1 1 d . . .
H73A H -0.3177 0.2858 0.6134 0.029 Uiso 1 1 calc R . .
H73B H -0.2958 0.3512 0.5702 0.029 Uiso 1 1 calc R . .
O74 O -0.2611(2) 0.5069(2) 0.71582(17) 0.0302(7) Uani 1 1 d . . .
C75A C -0.2580(5) 0.5524(5) 0.6656(4) 0.0612(9) Uani 0.50 1 d P D 1
H75A H -0.2180 0.5285 0.6248 0.073 Uiso 0.50 1 calc PR D 1
H75B H -0.2264 0.6217 0.6999 0.073 Uiso 0.50 1 calc PR D 1
C76A C -0.3620(5) 0.5322(5) 0.6229(4) 0.0612(9) Uani 0.50 1 d P D 1
H76A H -0.3581 0.5685 0.5924 0.073 Uiso 0.50 1 calc PR D 1
H76B H -0.3870 0.4642 0.5821 0.073 Uiso 0.50 1 calc PR D 1
C77A C -0.4346(4) 0.5524(5) 0.6708(4) 0.0612(9) Uani 0.50 1 d PD D 1
H77A H -0.4248 0.6212 0.7019 0.073 Uiso 0.50 1 calc PR D 1
H77B H -0.4369 0.5247 0.7083 0.073 Uiso 0.50 1 calc PR D 1
C78A C -0.5324(9) 0.4971(10) 0.5950(8) 0.0612(9) Uani 0.50 1 d PD D 1
H78A H -0.5919 0.5045 0.6166 0.092 Uiso 0.50 1 calc PR D 1
H78B H -0.5385 0.4297 0.5655 0.092 Uiso 0.50 1 calc PR D 1
H78C H -0.5250 0.5242 0.5577 0.092 Uiso 0.50 1 calc PR D 1
C75B C -0.2580(5) 0.5524(5) 0.6656(4) 0.0612(9) Uani 0.50 1 d P D 2
H75C H -0.2180 0.5285 0.6248 0.073 Uiso 0.50 1 calc PR D 2
H75D H -0.2264 0.6217 0.6999 0.073 Uiso 0.50 1 calc PR D 2
C76B C -0.3620(5) 0.5322(5) 0.6229(4) 0.0612(9) Uani 0.50 1 d P D 2
H76C H -0.3581 0.5685 0.5924 0.073 Uiso 0.50 1 calc PR D 2
H76D H -0.3870 0.4642 0.5821 0.073 Uiso 0.50 1 calc PR D 2
C77B C -0.4346(4) 0.5524(5) 0.6708(4) 0.0612(9) Uani 0.50 1 d PD D 2
H77C H -0.4134 0.6220 0.7057 0.073 Uiso 0.50 1 calc PR D 2
H77D H -0.4295 0.5248 0.7079 0.073 Uiso 0.50 1 calc PR D 2
C78B C -0.5456(8) 0.5217(10) 0.6326(8) 0.0612(9) Uani 0.50 1 d PD D 2
H78D H -0.5820 0.5439 0.6759 0.092 Uiso 0.50 1 calc PR D 2
H78E H -0.5712 0.4525 0.6009 0.092 Uiso 0.50 1 calc PR D 2
H78F H -0.5544 0.5492 0.5965 0.092 Uiso 0.50 1 calc PR D 2
N81 N -0.0790(3) 0.2675(2) 0.44751(19) 0.0186(7) Uani 1 1 d . . .
C82 C -0.1681(3) 0.2003(3) 0.4229(3) 0.0240(10) Uani 1 1 d . . .
C83 C -0.1940(4) 0.1178(3) 0.3482(3) 0.0290(11) Uani 1 1 d . . .
H83 H -0.2571 0.0714 0.3318 0.035 Uiso 1 1 calc R . .
C84 C -0.1269(4) 0.1046(3) 0.2986(3) 0.0311(11) Uani 1 1 d . . .
H84 H -0.1432 0.0487 0.2475 0.037 Uiso 1 1 calc R . .
C85 C -0.0359(4) 0.1729(3) 0.3234(2) 0.0271(10) Uani 1 1 d . . .
H85 H 0.0111 0.1648 0.2897 0.033 Uiso 1 1 calc R . .
C86 C -0.0142(3) 0.2537(3) 0.3984(2) 0.0192(9) Uani 1 1 d . . .
C87 C 0.0829(3) 0.3317(3) 0.4305(2) 0.0187(9) Uani 1 1 d . . .
H87A H 0.1332 0.3068 0.4019 0.022 Uiso 1 1 calc R . .
H87B H 0.0752 0.3829 0.4189 0.022 Uiso 1 1 calc R . .
N88 N 0.1183(2) 0.3711(2) 0.51994(19) 0.0161(7) Uani 1 1 d . . .
C89 C 0.1536(3) 0.3040(3) 0.5401(2) 0.0199(9) Uani 1 1 d . . .
H89A H 0.2013 0.3411 0.5935 0.024 Uiso 1 1 calc R . .
H89B H 0.1899 0.2728 0.4986 0.024 Uiso 1 1 calc R . .
C90 C 0.0730(3) 0.2277(3) 0.5441(2) 0.0234(9) Uani 1 1 d . . .
H90A H 0.0320 0.1835 0.4884 0.028 Uiso 1 1 calc R . .
H90B H 0.1048 0.1912 0.5626 0.028 Uiso 1 1 calc R . .
N91 N 0.0071(3) 0.2649(2) 0.59940(19) 0.0181(7) Uani 1 1 d . . .
C92 C -0.0877(3) 0.1863(3) 0.5764(3) 0.0267(10) Uani 1 1 d . . .
H92A H -0.0776 0.1465 0.6014 0.032 Uiso 1 1 calc R . .
H92B H -0.1056 0.1459 0.5163 0.032 Uiso 1 1 calc R . .
C93 C -0.1716(3) 0.2247(3) 0.6044(3) 0.0256(10) Uani 1 1 d . . .
H93A H -0.2318 0.1713 0.5910 0.031 Uiso 1 1 calc R . .
H93B H -0.1535 0.2650 0.6645 0.031 Uiso 1 1 calc R . .
N94 N -0.1941(3) 0.2815(2) 0.5654(2) 0.0215(8) Uani 1 1 d . . .
C95 C -0.2403(3) 0.2201(3) 0.4771(2) 0.0241(9) Uani 1 1 d . . .
H95A H -0.2824 0.2507 0.4598 0.029 Uiso 1 1 calc R . .
H95B H -0.2842 0.1591 0.4694 0.029 Uiso 1 1 calc R . .
OW1 O -0.1999(3) -0.0608(3) 0.50021(19) 0.0376(8) Uani 1 1 d D . .
HW1A H -0.163(4) -0.019(3) 0.5541(17) 0.056 Uiso 1 1 d D . .
HW1B H -0.161(4) -0.061(4) 0.462(3) 0.056 Uiso 1 1 d D . .
OW2 O 0.1795(3) 0.5581(3) 1.0058(2) 0.0463(10) Uani 1 1 d D . .
HW2A H 0.121(3) 0.538(4) 1.022(4) 0.069 Uiso 1 1 d D . .
HW2B H 0.166(5) 0.517(4) 0.9494(14) 0.069 Uiso 1 1 d D . .
OW3 O -0.0477(3) 0.4810(3) 0.8985(2) 0.0363(8) Uani 1 1 d D . .
HW3A H -0.103(3) 0.457(4) 0.855(2) 0.054 Uiso 1 1 d D . .
HW3B H 0.006(3) 0.475(4) 0.873(3) 0.054 Uiso 1 1 d D . .
OW4 O 0.3926(3) 0.0717(3) 0.7016(2) 0.0462(9) Uani 1 1 d D . .
HW4A H 0.346(4) 0.105(4) 0.723(3) 0.069 Uiso 1 1 d D . .
HW4B H 0.390(5) 0.069(4) 0.649(2) 0.069 Uiso 1 1 d D . .
OW5 O 0.5828(3) 0.1134(3) 0.5831(3) 0.0527(11) Uani 1 1 d D . .
HW5A H 0.5137(19) 0.090(4) 0.558(4) 0.079 Uiso 1 1 d D . .
HW5B H 0.598(5) 0.123(5) 0.6389(19) 0.079 Uiso 1 1 d D . .
OW6 O 0.1060(3) 0.0685(3) 0.6242(2) 0.0548(11) Uani 1 1 d D . .
HW6A H 0.044(3) 0.054(5) 0.638(4) 0.082 Uiso 1 1 d D . .
HW6B H 0.153(4) 0.090(4) 0.673(2) 0.082 Uiso 1 1 d D . .
OW7 O 0.3722(3) 0.0307(3) 0.5386(2) 0.0527(11) Uani 1 1 d D . .
HW7A H 0.387(5) -0.022(3) 0.496(3) 0.079 Uiso 1 1 d D . .
HW7B H 0.311(3) 0.042(4) 0.528(4) 0.079 Uiso 1 1 d D . .
OW8 O 0.5995(3) 0.1502(4) 0.7481(3) 0.0702(13) Uani 1 1 d . . .
OW9 O -0.3339(4) 0.3483(4) 0.8557(3) 0.098(2) Uani 1 1 d D . .
HW9A H -0.340(7) 0.284(3) 0.814(5) 0.147 Uiso 1 1 d D . .
HW9B H -0.306(7) 0.377(6) 0.823(5) 0.147 Uiso 1 1 d 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'
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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ho1 O11 99.79(10) . .
O1 Ho1 O21 80.18(10) . .
O11 Ho1 O21 77.98(10) . .
O1 Ho1 O12 83.24(10) . 2_557
O11 Ho1 O12 78.84(10) . 2_557
O21 Ho1 O12 148.62(9) . 2_557
O1 Ho1 N31 136.97(11) . .
O11 Ho1 N31 111.56(10) . .
O21 Ho1 N31 133.58(10) . .
O12 Ho1 N31 75.13(10) 2_557 .
O1 Ho1 N44 155.03(11) . .
O11 Ho1 N44 72.43(10) . .
O21 Ho1 N44 75.01(10) . .
O12 Ho1 N44 117.18(10) 2_557 .
N31 Ho1 N44 66.16(11) . .
O1 Ho1 N38 71.62(10) . .
O11 Ho1 N38 153.55(10) . .
O21 Ho1 N38 123.17(10) . .
O12 Ho1 N38 75.36(10) 2_557 .
N31 Ho1 N38 67.16(11) . .
N44 Ho1 N38 125.24(10) . .
O1 Ho1 N41 104.69(11) . .
O11 Ho1 N41 136.40(11) . .
O21 Ho1 N41 71.47(10) . .
O12 Ho1 N41 139.02(10) 2_557 .
N31 Ho1 N41 72.13(11) . .
N44 Ho1 N41 70.14(11) . .
N38 Ho1 N41 69.66(11) . .
O2 P1 O1 117.72(18) . .
O2 P1 O4 105.84(18) . .
O1 P1 O4 110.04(18) . .
O2 P1 C3 113.50(19) . .
O1 P1 C3 103.99(17) . .
O4 P1 C3 105.12(19) . .
P1 O1 Ho1 130.10(16) . .
N38 C3 P1 110.6(3) . .
N38 C3 H3A 109.5 . .
P1 C3 H3A 109.5 . .
N38 C3 H3B 109.5 . .
P1 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
C5A O4 P1 125.6(3) . .
O4 C5A C6A 114.2(9) . .
O4 C5A H5A1 108.7 . .
C6A C5A H5A1 108.7 . .
O4 C5A H5A2 108.7 . .
C6A C5A H5A2 108.7 . .
H5A1 C5A H5A2 107.6 . .
C5A C6A C7A 113.8(14) . .
C5A C6A H6A1 108.8 . .
C7A C6A H6A1 108.8 . .
C5A C6A H6A2 108.8 . .
C7A C6A H6A2 108.8 . .
H6A1 C6A H6A2 107.7 . .
C8A C7A C6A 113.4(15) . .
C8A C7A H7A1 108.9 . .
C6A C7A H7A1 108.9 . .
C8A C7A H7A2 108.9 . .
C6A C7A H7A2 108.9 . .
H7A1 C7A H7A2 107.7 . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C7B C6B H6B1 109.0 . .
C7B C6B H6B2 109.0 . .
H6B1 C6B H6B2 107.8 . .
C8B C7B C6B 115.3(14) . .
C8B C7B H7B1 108.4 . .
C6B C7B H7B1 108.4 . .
C8B C7B H7B2 108.4 . .
C6B C7B H7B2 108.4 . .
H7B1 C7B H7B2 107.5 . .
C7B C8B H8B1 109.5 . .
C7B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C7B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
O12 P2 O11 117.05(16) . .
O12 P2 O14 106.05(16) . .
O11 P2 O14 111.39(15) . .
O12 P2 C13 111.07(18) . .
O11 P2 C13 105.83(17) . .
O14 P2 C13 104.85(18) . .
P2 O11 Ho1 127.11(15) . .
P2 O12 Ho1 130.22(16) . 2_557
N44 C13 P2 110.9(3) . .
N44 C13 H13A 109.4 . .
P2 C13 H13A 109.4 . .
N44 C13 H13B 109.4 . .
P2 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
C15 O14 P2 119.1(3) . .
O14 C15 C16 110.0(3) . .
O14 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
O14 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C15 C16 C17 111.8(4) . .
C15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 112.1(5) . .
C18 C17 H17A 109.2 . .
C16 C17 H17A 109.2 . .
C18 C17 H17B 109.2 . .
C16 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O22 P3 O21 120.01(17) . .
O22 P3 O24 109.71(18) . .
O21 P3 O24 104.89(17) . .
O22 P3 C23 108.61(19) . .
O21 P3 C23 104.59(18) . .
O24 P3 C23 108.5(2) . .
P3 O21 Ho1 128.99(16) . .
N41 C23 P3 115.8(3) . .
N41 C23 H23A 108.3 . .
P3 C23 H23A 108.3 . .
N41 C23 H23B 108.3 . .
P3 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C25A O24 P3 120.8(4) . .
O24 C25A C26A 108.4(9) . .
O24 C25A H25A 110.0 . .
C26A C25A H25A 110.0 . .
O24 C25A H25B 110.0 . .
C26A C25A H25B 110.0 . .
H25A C25A H25B 108.4 . .
C27A C26A C25A 131.3(19) . .
C27A C26A H26A 104.4 . .
C25A C26A H26A 104.4 . .
C27A C26A H26B 104.4 . .
C25A C26A H26B 104.4 . .
H26A C26A H26B 105.6 . .
C26A C27A C28A 105.0(17) . .
C26A C27A H27A 110.8 . .
C28A C27A H27A 110.8 . .
C26A C27A H27B 110.8 . .
C28A C27A H27B 110.8 . .
H27A C27A H27B 108.8 . .
C27A C28A H28A 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C27A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C27B C26B H26C 109.0 . .
C27B C26B H26D 109.0 . .
H26C C26B H26D 107.8 . .
C26B C27B H27C 107.5 . .
C26B C27B H27D 107.5 . .
H27C C27B H27D 107.0 . .
C36 N31 C32 118.6(3) . .
C36 N31 Ho1 121.1(3) . .
C32 N31 Ho1 119.9(3) . .
N31 C32 C33 122.2(4) . .
N31 C32 C45 115.3(3) . .
C33 C32 C45 122.4(4) . .
C32 C33 C34 118.5(4) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C35 C34 C33 119.9(4) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 118.7(5) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
N31 C36 C35 122.0(4) . .
N31 C36 C37 117.7(3) . .
C35 C36 C37 120.3(4) . .
N38 C37 C36 113.6(4) . .
N38 C37 H37A 108.8 . .
C36 C37 H37A 108.8 . .
N38 C37 H37B 108.8 . .
C36 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C39 N38 C37 111.2(3) . .
C39 N38 C3 108.7(3) . .
C37 N38 C3 108.5(3) . .
C39 N38 Ho1 108.0(2) . .
C37 N38 Ho1 110.5(2) . .
C3 N38 Ho1 109.8(2) . .
N38 C39 C40 112.9(3) . .
N38 C39 H39A 109.0 . .
C40 C39 H39A 109.0 . .
N38 C39 H39B 109.0 . .
C40 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
N41 C40 C39 111.9(3) . .
N41 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
N41 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C42 N41 C23 111.6(3) . .
C42 N41 C40 108.4(3) . .
C23 N41 C40 107.2(3) . .
C42 N41 Ho1 110.0(2) . .
C23 N41 Ho1 108.8(2) . .
C40 N41 Ho1 110.6(2) . .
N41 C42 C43 114.0(3) . .
N41 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
N41 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
N44 C43 C42 114.7(4) . .
N44 C43 H43A 108.6 . .
C42 C43 H43A 108.6 . .
N44 C43 H43B 108.6 . .
C42 C43 H43B 108.6 . .
H43A C43 H43B 107.6 . .
C45 N44 C13 108.3(3) . .
C45 N44 C43 112.3(3) . .
C13 N44 C43 109.0(3) . .
C45 N44 Ho1 106.2(2) . .
C13 N44 Ho1 109.8(2) . .
C43 N44 Ho1 111.1(2) . .
N44 C45 C32 111.7(3) . .
N44 C45 H45A 109.3 . .
C32 C45 H45A 109.3 . .
N44 C45 H45B 109.3 . .
C32 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
O71 Ho2 O51 98.95(10) . .
O71 Ho2 O61 80.25(10) . .
O51 Ho2 O61 78.00(9) . .
O71 Ho2 O52 83.34(10) . 2_566
O51 Ho2 O52 77.12(9) . 2_566
O61 Ho2 O52 147.52(9) . 2_566
O71 Ho2 N81 137.49(11) . .
O51 Ho2 N81 111.77(10) . .
O61 Ho2 N81 133.23(10) . .
O52 Ho2 N81 76.05(10) 2_566 .
O71 Ho2 N88 155.00(10) . .
O51 Ho2 N88 73.12(9) . .
O61 Ho2 N88 74.93(10) . .
O52 Ho2 N88 116.64(9) 2_566 .
N81 Ho2 N88 65.75(11) . .
O71 Ho2 N94 71.88(10) . .
O51 Ho2 N94 151.63(10) . .
O61 Ho2 N94 124.69(10) . .
O52 Ho2 N94 75.18(10) 2_566 .
N81 Ho2 N94 67.10(11) . .
N88 Ho2 N94 125.68(10) . .
O71 Ho2 N91 103.85(10) . .
O51 Ho2 N91 137.87(10) . .
O61 Ho2 N91 71.67(10) . .
O52 Ho2 N91 139.96(10) 2_566 .
N81 Ho2 N91 72.46(10) . .
N88 Ho2 N91 71.25(10) . .
N94 Ho2 N91 70.18(11) . .
O52 P11 O51 116.97(16) . .
O52 P11 O54 106.10(15) . .
O51 P11 O54 111.62(15) . .
O52 P11 C53 111.18(17) . .
O51 P11 C53 105.95(17) . .
O54 P11 C53 104.38(17) . .
P11 O51 Ho2 125.73(14) . .
P11 O52 Ho2 131.19(15) . 2_566
N88 C53 P11 111.1(3) . .
N88 C53 H53A 109.4 . .
P11 C53 H53A 109.4 . .
N88 C53 H53B 109.4 . .
P11 C53 H53B 109.4 . .
H53A C53 H53B 108.0 . .
C55A O54 P11 121.4(3) . .
O54 C55A C56A 110.0(7) . .
O54 C55A H55A 109.7 . .
C56A C55A H55A 109.7 . .
O54 C55A H55B 109.7 . .
C56A C55A H55B 109.7 . .
H55A C55A H55B 108.2 . .
C57A C56A C55A 128.8(13) . .
C57A C56A H56A 105.1 . .
C55A C56A H56A 105.1 . .
C57A C56A H56B 105.1 . .
C55A C56A H56B 105.1 . .
H56A C56A H56B 105.9 . .
C56A C57A C58A 114.9(12) . .
C56A C57A H57A 108.5 . .
C58A C57A H57A 108.5 . .
C56A C57A H57B 108.5 . .
C58A C57A H57B 108.5 . .
H57A C57A H57B 107.5 . .
C57A C58A H58A 109.5 . .
C57A C58A H58B 109.5 . .
H58A C58A H58B 109.5 . .
C57A C58A H58C 109.5 . .
H58A C58A H58C 109.5 . .
H58B C58A H58C 109.5 . .
C57B C56B H56C 108.9 . .
C57B C56B H56D 108.9 . .
H56C C56B H56D 107.8 . .
C56B C57B H57C 108.4 . .
C56B C57B H57D 108.4 . .
H57C C57B H57D 107.5 . .
O62 P12 O61 120.02(16) . .
O62 P12 O64 110.31(16) . .
O61 P12 O64 104.52(16) . .
O62 P12 C63 108.55(18) . .
O61 P12 C63 105.03(17) . .
O64 P12 C63 107.75(18) . .
P12 O61 Ho2 128.11(16) . .
N91 C63 P12 114.7(3) . .
N91 C63 H63A 108.6 . .
P12 C63 H63A 108.6 . .
N91 C63 H63B 108.6 . .
P12 C63 H63B 108.6 . .
H63A C63 H63B 107.6 . .
C65 O64 P12 119.4(3) . .
O64 C65 C66 109.1(4) . .
O64 C65 H65A 109.9 . .
C66 C65 H65A 109.9 . .
O64 C65 H65B 109.9 . .
C66 C65 H65B 109.9 . .
H65A C65 H65B 108.3 . .
C65 C66 C67 112.1(5) . .
C65 C66 H66A 109.2 . .
C67 C66 H66A 109.2 . .
C65 C66 H66B 109.2 . .
C67 C66 H66B 109.2 . .
H66A C66 H66B 107.9 . .
C68 C67 C66 111.3(6) . .
C68 C67 H67A 109.4 . .
C66 C67 H67A 109.4 . .
C68 C67 H67B 109.4 . .
C66 C67 H67B 109.4 . .
H67A C67 H67B 108.0 . .
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 . .
O72 P13 O71 117.35(18) . .
O72 P13 O74 106.64(18) . .
O71 P13 O74 109.82(18) . .
O72 P13 C73 112.8(2) . .
O71 P13 C73 104.52(18) . .
O74 P13 C73 105.06(19) . .
P13 O71 Ho2 129.31(16) . .
N94 C73 P13 111.2(3) . .
N94 C73 H73A 109.4 . .
P13 C73 H73A 109.4 . .
N94 C73 H73B 109.4 . .
P13 C73 H73B 109.4 . .
H73A C73 H73B 108.0 . .
C75A O74 P13 121.2(3) . .
O74 C75A C76A 109.4(5) . .
O74 C75A H75A 109.8 . .
C76A C75A H75A 109.8 . .
O74 C75A H75B 109.8 . .
C76A C75A H75B 109.8 . .
H75A C75A H75B 108.2 . .
C77A C76A C75A 118.7(6) . .
C77A C76A H76A 107.6 . .
C75A C76A H76A 107.6 . .
C77A C76A H76B 107.6 . .
C75A C76A H76B 107.6 . .
H76A C76A H76B 107.1 . .
C76A C77A C78A 97.3(7) . .
C76A C77A H77A 112.3 . .
C78A C77A H77A 112.3 . .
C76A C77A H77B 112.3 . .
C78A C77A H77B 112.3 . .
H77A C77A H77B 109.9 . .
C77A C78A H78A 109.5 . .
C77A C78A H78B 109.5 . .
H78A C78A H78B 109.5 . .
C77A C78A H78C 109.5 . .
H78A C78A H78C 109.5 . .
H78B C78A H78C 109.5 . .
H78D C78B H78E 109.5 . .
H78D C78B H78F 109.5 . .
H78E C78B H78F 109.5 . .
C86 N81 C82 118.7(3) . .
C86 N81 Ho2 120.4(3) . .
C82 N81 Ho2 120.6(3) . .
N81 C82 C83 121.6(4) . .
N81 C82 C95 117.3(3) . .
C83 C82 C95 121.0(4) . .
C84 C83 C82 119.0(4) . .
C84 C83 H83 120.5 . .
C82 C83 H83 120.5 . .
C83 C84 C85 119.6(4) . .
C83 C84 H84 120.2 . .
C85 C84 H84 120.2 . .
C84 C85 C86 118.9(4) . .
C84 C85 H85 120.6 . .
C86 C85 H85 120.6 . .
N81 C86 C85 122.2(4) . .
N81 C86 C87 115.2(3) . .
C85 C86 C87 122.6(4) . .
N88 C87 C86 111.7(3) . .
N88 C87 H87A 109.3 . .
C86 C87 H87A 109.3 . .
N88 C87 H87B 109.3 . .
C86 C87 H87B 109.3 . .
H87A C87 H87B 107.9 . .
C53 N88 C87 108.7(3) . .
C53 N88 C89 109.4(3) . .
C87 N88 C89 112.1(3) . .
C53 N88 Ho2 109.2(2) . .
C87 N88 Ho2 107.6(2) . .
C89 N88 Ho2 109.8(2) . .
N88 C89 C90 115.5(3) . .
N88 C89 H89A 108.4 . .
C90 C89 H89A 108.4 . .
N88 C89 H89B 108.4 . .
C90 C89 H89B 108.4 . .
H89A C89 H89B 107.5 . .
N91 C90 C89 114.0(3) . .
N91 C90 H90A 108.7 . .
C89 C90 H90A 108.7 . .
N91 C90 H90B 108.7 . .
C89 C90 H90B 108.7 . .
H90A C90 H90B 107.6 . .
C90 N91 C92 108.8(3) . .
C90 N91 C63 111.1(3) . .
C92 N91 C63 106.8(3) . .
C90 N91 Ho2 110.0(2) . .
C92 N91 Ho2 110.8(2) . .
C63 N91 Ho2 109.4(2) . .
N91 C92 C93 111.4(3) . .
N91 C92 H92A 109.4 . .
C93 C92 H92A 109.4 . .
N91 C92 H92B 109.4 . .
C93 C92 H92B 109.4 . .
H92A C92 H92B 108.0 . .
N94 C93 C92 112.1(4) . .
N94 C93 H93A 109.2 . .
C92 C93 H93A 109.2 . .
N94 C93 H93B 109.2 . .
C92 C93 H93B 109.2 . .
H93A C93 H93B 107.9 . .
C95 N94 C73 108.4(3) . .
C95 N94 C93 111.2(3) . .
C73 N94 C93 109.3(3) . .
C95 N94 Ho2 111.3(2) . .
C73 N94 Ho2 109.4(2) . .
C93 N94 Ho2 107.2(2) . .
N94 C95 C82 114.6(3) . .
N94 C95 H95A 108.6 . .
C82 C95 H95A 108.6 . .
N94 C95 H95B 108.6 . .
C82 C95 H95B 108.6 . .
H95A C95 H95B 107.6 . .
HW1A OW1 HW1B 111(5) . .
HW2A OW2 HW2B 104(5) . .
HW3A OW3 HW3B 104(5) . .
HW4A OW4 HW4B 102(5) . .
HW5A OW5 HW5B 115(6) . .
HW6A OW6 HW6B 104(5) . .
HW7A OW7 HW7B 119(5) . .
HW9A OW9 HW9B 93(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.240(3) .
Ho1 O11 2.288(3) .
Ho1 O21 2.293(3) .
Ho1 O12 2.323(3) 2_557
Ho1 N31 2.479(3) .
Ho1 N44 2.606(3) .
Ho1 N38 2.609(3) .
Ho1 N41 2.635(3) .
P1 O2 1.483(3) .
P1 O1 1.504(3) .
P1 O4 1.593(3) .
P1 C3 1.823(4) .
C3 N38 1.491(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
O4 C5A 1.402(7) .
C5A C6A 1.466(19) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A C7A 1.51(2) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C8A 1.423(18) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C6B C7B 1.55(2) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B C8B 1.477(18) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
P2 O12 1.501(3) .
P2 O11 1.507(3) .
P2 O14 1.586(3) .
P2 C13 1.820(4) .
O12 Ho1 2.323(3) 2_557
C13 N44 1.490(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
O14 C15 1.465(5) .
C15 C16 1.490(6) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.538(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.528(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
P3 O22 1.487(3) .
P3 O21 1.505(3) .
P3 O24 1.598(3) .
P3 C23 1.822(5) .
C23 N41 1.487(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
O24 C25A 1.454(7) .
C25A C26A 1.461(19) .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C26A C27A 1.28(2) .
C26A H26A 0.9900 .
C26A H26B 0.9900 .
C27A C28A 1.50(3) .
C27A H27A 0.9900 .
C27A H27B 0.9900 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C26B C27B 1.49(2) .
C26B H26C 0.9900 .
C26B H26D 0.9900 .
C27B H27C 0.9900 .
C27B H27D 0.9900 .
N31 C36 1.342(6) .
N31 C32 1.354(5) .
C32 C33 1.379(6) .
C32 C45 1.501(6) .
C33 C34 1.384(7) .
C33 H33 0.9500 .
C34 C35 1.374(7) .
C34 H34 0.9500 .
C35 C36 1.391(6) .
C35 H35 0.9500 .
C36 C37 1.508(6) .
C37 N38 1.486(5) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
N38 C39 1.484(5) .
C39 C40 1.513(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 N41 1.503(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
N41 C42 1.486(5) .
C42 C43 1.520(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 N44 1.495(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
N44 C45 1.476(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
Ho2 O71 2.241(3) .
Ho2 O51 2.298(3) .
Ho2 O61 2.302(3) .
Ho2 O52 2.327(3) 2_566
Ho2 N81 2.503(3) .
Ho2 N88 2.589(3) .
Ho2 N94 2.592(4) .
Ho2 N91 2.603(3) .
P11 O52 1.500(3) .
P11 O51 1.501(3) .
P11 O54 1.588(3) .
P11 C53 1.818(4) .
O52 Ho2 2.327(3) 2_566
C53 N88 1.486(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
O54 C55A 1.446(7) .
C55A C56A 1.486(15) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
C56A C57A 1.28(2) .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C57A C58A 1.553(14) .
C57A H57A 0.9900 .
C57A H57B 0.9900 .
C58A H58A 0.9800 .
C58A H58B 0.9800 .
C58A H58C 0.9800 .
C56B C57B 1.58(2) .
C56B H56C 0.9900 .
C56B H56D 0.9900 .
C57B H57C 0.9900 .
C57B H57D 0.9900 .
P12 O62 1.486(3) .
P12 O61 1.512(3) .
P12 O64 1.599(3) .
P12 C63 1.817(4) .
C63 N91 1.513(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
O64 C65 1.445(5) .
C65 C66 1.491(7) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.547(8) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.512(8) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
P13 O72 1.480(3) .
P13 O71 1.507(3) .
P13 O74 1.602(3) .
P13 C73 1.817(4) .
C73 N94 1.489(5) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
O74 C75A 1.436(7) .
C75A C76A 1.507(8) .
C75A H75A 0.9900 .
C75A H75B 0.9900 .
C76A C77A 1.428(8) .
C76A H76A 0.9900 .
C76A H76B 0.9900 .
C77A C78A 1.641(12) .
C77A H77A 0.9900 .
C77A H77B 0.9900 .
C78A H78A 0.9800 .
C78A H78B 0.9800 .
C78A H78C 0.9800 .
C78B H78D 0.9800 .
C78B H78E 0.9800 .
C78B H78F 0.9800 .
N81 C86 1.344(5) .
N81 C82 1.352(5) .
C82 C83 1.393(6) .
C82 C95 1.496(6) .
C83 C84 1.375(7) .
C83 H83 0.9500 .
C84 C85 1.377(7) .
C84 H84 0.9500 .
C85 C86 1.387(5) .
C85 H85 0.9500 .
C86 C87 1.501(6) .
C87 N88 1.488(5) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
N88 C89 1.495(5) .
C89 C90 1.520(6) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 N91 1.487(5) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
N91 C92 1.502(5) .
C92 C93 1.512(6) .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 N94 1.494(5) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
N94 C95 1.485(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
OW1 HW1A 0.94(2) .
OW1 HW1B 0.938(19) .
OW2 HW2A 0.95(2) .
OW2 HW2B 0.94(2) .
OW3 HW3A 0.938(19) .
OW3 HW3B 0.93(2) .
OW4 HW4A 0.96(2) .
OW4 HW4B 0.96(2) .
OW5 HW5A 0.96(2) .
OW5 HW5B 0.98(2) .
OW6 HW6A 0.94(2) .
OW6 HW6B 0.95(2) .
OW7 HW7A 0.98(2) .
OW7 HW7B 0.96(2) .
OW9 HW9A 0.98(2) .
OW9 HW9B 0.97(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 P1 O1 Ho1 112.4(2) . .
O4 P1 O1 Ho1 -126.3(2) . .
C3 P1 O1 Ho1 -14.1(3) . .
O11 Ho1 O1 P1 150.2(2) . .
O21 Ho1 O1 P1 -134.0(2) . .
O12 Ho1 O1 P1 72.8(2) 2_557 .
N31 Ho1 O1 P1 13.2(3) . .
N44 Ho1 O1 P1 -140.6(2) . .
N38 Ho1 O1 P1 -4.0(2) . .
N41 Ho1 O1 P1 -66.2(2) . .
O2 P1 C3 N38 -93.2(3) . .
O1 P1 C3 N38 36.0(3) . .
O4 P1 C3 N38 151.6(3) . .
O2 P1 O4 C5A -173.7(4) . .
O1 P1 O4 C5A 58.1(4) . .
C3 P1 O4 C5A -53.3(4) . .
P1 O4 C5A C6A 112.3(9) . .
O4 C5A C6A C7A 57.1(18) . .
C5A C6A C7A C8A -176.8(15) . .
O12 P2 O11 Ho1 110.3(2) . .
O14 P2 O11 Ho1 -127.47(18) . .
C13 P2 O11 Ho1 -14.1(2) . .
O1 Ho1 O11 P2 151.48(19) . .
O21 Ho1 O11 P2 73.81(19) . .
O12 Ho1 O11 P2 -127.5(2) 2_557 .
N31 Ho1 O11 P2 -58.5(2) . .
N44 Ho1 O11 P2 -4.07(18) . .
N38 Ho1 O11 P2 -140.3(2) . .
N41 Ho1 O11 P2 27.8(3) . .
O11 P2 O12 Ho1 16.2(3) . 2_557
O14 P2 O12 Ho1 -108.8(2) . 2_557
C13 P2 O12 Ho1 137.8(2) . 2_557
O12 P2 C13 N44 -91.6(3) . .
O11 P2 C13 N44 36.4(3) . .
O14 P2 C13 N44 154.2(3) . .
O12 P2 O14 C15 171.9(3) . .
O11 P2 O14 C15 43.5(3) . .
C13 P2 O14 C15 -70.5(3) . .
P2 O14 C15 C16 126.7(3) . .
O14 C15 C16 C17 -170.3(4) . .
C15 C16 C17 C18 -176.7(5) . .
O22 P3 O21 Ho1 -113.3(2) . .
O24 P3 O21 Ho1 122.8(2) . .
C23 P3 O21 Ho1 8.7(3) . .
O1 Ho1 O21 P3 89.2(2) . .
O11 Ho1 O21 P3 -168.5(2) . .
O12 Ho1 O21 P3 148.30(17) 2_557 .
N31 Ho1 O21 P3 -60.1(3) . .
N44 Ho1 O21 P3 -93.7(2) . .
N38 Ho1 O21 P3 28.9(2) . .
N41 Ho1 O21 P3 -20.06(19) . .
O22 P3 C23 N41 148.9(3) . .
O21 P3 C23 N41 19.7(4) . .
O24 P3 C23 N41 -91.9(3) . .
O22 P3 O24 C25A 32.2(5) . .
O21 P3 O24 C25A 162.4(5) . .
C23 P3 O24 C25A -86.3(5) . .
P3 O24 C25A C26A 141.4(10) . .
O24 C25A C26A C27A 43(3) . .
C25A C26A C27A C28A 92(2) . .
O1 Ho1 N31 C36 -10.6(4) . .
O11 Ho1 N31 C36 -144.3(3) . .
O21 Ho1 N31 C36 121.9(3) . .
O12 Ho1 N31 C36 -73.0(3) 2_557 .
N44 Ho1 N31 C36 157.7(3) . .
N38 Ho1 N31 C36 7.1(3) . .
N41 Ho1 N31 C36 82.0(3) . .
O1 Ho1 N31 C32 176.7(3) . .
O11 Ho1 N31 C32 42.9(3) . .
O21 Ho1 N31 C32 -50.9(3) . .
O12 Ho1 N31 C32 114.3(3) 2_557 .
N44 Ho1 N31 C32 -15.1(3) . .
N38 Ho1 N31 C32 -165.6(3) . .
N41 Ho1 N31 C32 -90.7(3) . .
C36 N31 C32 C33 0.8(6) . .
Ho1 N31 C32 C33 173.7(3) . .
C36 N31 C32 C45 -179.4(4) . .
Ho1 N31 C32 C45 -6.5(5) . .
N31 C32 C33 C34 -1.7(7) . .
C45 C32 C33 C34 178.5(4) . .
C32 C33 C34 C35 1.2(7) . .
C33 C34 C35 C36 0.2(7) . .
C32 N31 C36 C35 0.7(6) . .
Ho1 N31 C36 C35 -172.1(3) . .
C32 N31 C36 C37 -177.7(4) . .
Ho1 N31 C36 C37 9.4(5) . .
C34 C35 C36 N31 -1.2(7) . .
C34 C35 C36 C37 177.2(4) . .
N31 C36 C37 N38 -31.0(5) . .
C35 C36 C37 N38 150.5(4) . .
C36 C37 N38 C39 -85.0(4) . .
C36 C37 N38 C3 155.4(3) . .
C36 C37 N38 Ho1 35.0(4) . .
P1 C3 N38 C39 78.0(4) . .
P1 C3 N38 C37 -160.9(3) . .
P1 C3 N38 Ho1 -40.0(3) . .
O1 Ho1 N38 C39 -92.6(2) . .
O11 Ho1 N38 C39 -167.2(2) . .
O21 Ho1 N38 C39 -28.1(3) . .
O12 Ho1 N38 C39 179.8(3) 2_557 .
N31 Ho1 N38 C39 100.0(3) . .
N44 Ho1 N38 C39 66.6(3) . .
N41 Ho1 N38 C39 21.5(2) . .
O1 Ho1 N38 C37 145.5(3) . .
O11 Ho1 N38 C37 70.9(3) . .
O21 Ho1 N38 C37 -150.1(2) . .
O12 Ho1 N38 C37 57.9(3) 2_557 .
N31 Ho1 N38 C37 -21.9(2) . .
N44 Ho1 N38 C37 -55.3(3) . .
N41 Ho1 N38 C37 -100.4(3) . .
O1 Ho1 N38 C3 25.8(2) . .
O11 Ho1 N38 C3 -48.8(4) . .
O21 Ho1 N38 C3 90.2(3) . .
O12 Ho1 N38 C3 -61.8(3) 2_557 .
N31 Ho1 N38 C3 -141.6(3) . .
N44 Ho1 N38 C3 -175.0(2) . .
N41 Ho1 N38 C3 139.9(3) . .
C37 N38 C39 C40 70.9(4) . .
C3 N38 C39 C40 -169.6(3) . .
Ho1 N38 C39 C40 -50.6(4) . .
N38 C39 C40 N41 60.7(5) . .
P3 C23 N41 C42 88.5(4) . .
P3 C23 N41 C40 -152.9(3) . .
P3 C23 N41 Ho1 -33.2(4) . .
C39 C40 N41 C42 -156.5(3) . .
C39 C40 N41 C23 82.8(4) . .
C39 C40 N41 Ho1 -35.7(4) . .
O1 Ho1 N41 C42 -169.3(3) . .
O11 Ho1 N41 C42 -47.3(3) . .
O21 Ho1 N41 C42 -95.2(3) . .
O12 Ho1 N41 C42 94.0(3) 2_557 .
N31 Ho1 N41 C42 55.5(3) . .
N44 Ho1 N41 C42 -14.9(3) . .
N38 Ho1 N41 C42 127.1(3) . .
O1 Ho1 N41 C23 -46.7(3) . .
O11 Ho1 N41 C23 75.3(3) . .
O21 Ho1 N41 C23 27.4(3) . .
O12 Ho1 N41 C23 -143.4(2) 2_557 .
N31 Ho1 N41 C23 178.1(3) . .
N44 Ho1 N41 C23 107.7(3) . .
N38 Ho1 N41 C23 -110.3(3) . .
O1 Ho1 N41 C40 70.9(3) . .
O11 Ho1 N41 C40 -167.1(2) . .
O21 Ho1 N41 C40 145.0(3) . .
O12 Ho1 N41 C40 -25.8(3) 2_557 .
N31 Ho1 N41 C40 -64.3(2) . .
N44 Ho1 N41 C40 -134.8(3) . .
N38 Ho1 N41 C40 7.3(2) . .
C23 N41 C42 C43 -80.9(4) . .
C40 N41 C42 C43 161.2(4) . .
Ho1 N41 C42 C43 40.1(4) . .
N41 C42 C43 N44 -53.8(5) . .
P2 C13 N44 C45 75.5(3) . .
P2 C13 N44 C43 -162.0(3) . .
P2 C13 N44 Ho1 -40.0(3) . .
C42 C43 N44 C45 -82.4(4) . .
C42 C43 N44 C13 157.6(3) . .
C42 C43 N44 Ho1 36.4(4) . .
O1 Ho1 N44 C45 -166.2(2) . .
O11 Ho1 N44 C45 -91.1(2) . .
O21 Ho1 N44 C45 -173.0(3) . .
O12 Ho1 N44 C45 -24.1(3) 2_557 .
N31 Ho1 N44 C45 33.0(2) . .
N38 Ho1 N44 C45 66.7(3) . .
N41 Ho1 N44 C45 111.7(3) . .
O1 Ho1 N44 C13 -49.3(4) . .
O11 Ho1 N44 C13 25.8(2) . .
O21 Ho1 N44 C13 -56.1(2) . .
O12 Ho1 N44 C13 92.8(3) 2_557 .
N31 Ho1 N44 C13 150.0(3) . .
N38 Ho1 N44 C13 -176.3(2) . .
N41 Ho1 N44 C13 -131.4(3) . .
O1 Ho1 N44 C43 71.4(4) . .
O11 Ho1 N44 C43 146.5(3) . .
O21 Ho1 N44 C43 64.6(3) . .
O12 Ho1 N44 C43 -146.5(2) 2_557 .
N31 Ho1 N44 C43 -89.4(3) . .
N38 Ho1 N44 C43 -55.7(3) . .
N41 Ho1 N44 C43 -10.7(2) . .
C13 N44 C45 C32 -167.9(3) . .
C43 N44 C45 C32 71.7(4) . .
Ho1 N44 C45 C32 -50.0(4) . .
N31 C32 C45 N44 40.2(5) . .
C33 C32 C45 N44 -140.0(4) . .
O52 P11 O51 Ho2 108.46(19) . .
O54 P11 O51 Ho2 -129.10(17) . .
C53 P11 O51 Ho2 -16.1(2) . .
O71 Ho2 O51 P11 152.85(18) . .
O61 Ho2 O51 P11 74.90(18) . .
O52 Ho2 O51 P11 -126.15(19) 2_566 .
N81 Ho2 O51 P11 -57.1(2) . .
N88 Ho2 O51 P11 -2.78(17) . .
N94 Ho2 O51 P11 -138.9(2) . .
N91 Ho2 O51 P11 30.5(3) . .
O51 P11 O52 Ho2 18.7(3) . 2_566
O54 P11 O52 Ho2 -106.6(2) . 2_566
C53 P11 O52 Ho2 140.5(2) . 2_566
O52 P11 C53 N88 -89.5(3) . .
O51 P11 C53 N88 38.5(3) . .
O54 P11 C53 N88 156.5(2) . .
O52 P11 O54 C55A 150.7(4) . .
O51 P11 O54 C55A 22.2(4) . .
C53 P11 O54 C55A -91.8(4) . .
P11 O54 C55A C56A 146.1(8) . .
O54 C55A C56A C57A -41(2) . .
C55A C56A C57A C58A -169.4(13) . .
O62 P12 O61 Ho2 -112.4(2) . .
O64 P12 O61 Ho2 123.28(19) . .
C63 P12 O61 Ho2 10.0(2) . .
O71 Ho2 O61 P12 86.6(2) . .
O51 Ho2 O61 P12 -171.9(2) . .
O52 Ho2 O61 P12 147.36(16) 2_566 .
N81 Ho2 O61 P12 -63.2(2) . .
N88 Ho2 O61 P12 -96.4(2) . .
N94 Ho2 O61 P12 26.8(2) . .
N91 Ho2 O61 P12 -21.59(18) . .
O62 P12 C63 N91 148.5(3) . .
O61 P12 C63 N91 19.0(3) . .
O64 P12 C63 N91 -92.0(3) . .
O62 P12 O64 C65 41.2(4) . .
O61 P12 O64 C65 171.5(3) . .
C63 P12 O64 C65 -77.2(3) . .
P12 O64 C65 C66 174.7(3) . .
O64 C65 C66 C67 -72.3(6) . .
C65 C66 C67 C68 -171.1(5) . .
O72 P13 O71 Ho2 117.9(2) . .
O74 P13 O71 Ho2 -120.1(2) . .
C73 P13 O71 Ho2 -7.9(3) . .
O51 Ho2 O71 P13 143.0(2) . .
O61 Ho2 O71 P13 -140.9(2) . .
O52 Ho2 O71 P13 67.2(2) 2_566 .
N81 Ho2 O71 P13 6.4(3) . .
N88 Ho2 O71 P13 -147.9(2) . .
N94 Ho2 O71 P13 -9.3(2) . .
N91 Ho2 O71 P13 -72.7(2) . .
O72 P13 C73 N94 -95.5(3) . .
O71 P13 C73 N94 33.1(3) . .
O74 P13 C73 N94 148.7(3) . .
O72 P13 O74 C75A 171.6(4) . .
O71 P13 O74 C75A 43.5(4) . .
C73 P13 O74 C75A -68.4(4) . .
P13 O74 C75A C76A 123.0(4) . .
O74 C75A C76A C77A 53.1(8) . .
C75A C76A C77A C78A -168.3(8) . .
O71 Ho2 N81 C86 176.9(3) . .
O51 Ho2 N81 C86 43.8(3) . .
O61 Ho2 N81 C86 -50.1(3) . .
O52 Ho2 N81 C86 113.5(3) 2_566 .
N88 Ho2 N81 C86 -14.7(3) . .
N94 Ho2 N81 C86 -166.9(3) . .
N91 Ho2 N81 C86 -91.6(3) . .
O71 Ho2 N81 C82 -9.8(4) . .
O51 Ho2 N81 C82 -143.0(3) . .
O61 Ho2 N81 C82 123.1(3) . .
O52 Ho2 N81 C82 -73.2(3) 2_566 .
N88 Ho2 N81 C82 158.6(3) . .
N94 Ho2 N81 C82 6.3(3) . .
N91 Ho2 N81 C82 81.7(3) . .
C86 N81 C82 C83 -0.2(6) . .
Ho2 N81 C82 C83 -173.6(3) . .
C86 N81 C82 C95 -177.0(4) . .
Ho2 N81 C82 C95 9.6(5) . .
N81 C82 C83 C84 0.2(7) . .
C95 C82 C83 C84 176.9(4) . .
C82 C83 C84 C85 -0.2(7) . .
C83 C84 C85 C86 0.0(7) . .
C82 N81 C86 C85 0.1(6) . .
Ho2 N81 C86 C85 173.4(3) . .
C82 N81 C86 C87 -179.8(3) . .
Ho2 N81 C86 C87 -6.5(4) . .
C84 C85 C86 N81 0.0(6) . .
C84 C85 C86 C87 179.9(4) . .
N81 C86 C87 N88 38.7(5) . .
C85 C86 C87 N88 -141.2(4) . .
P11 C53 N88 C87 76.0(3) . .
P11 C53 N88 C89 -161.3(3) . .
P11 C53 N88 Ho2 -41.1(3) . .
C86 C87 N88 C53 -167.0(3) . .
C86 C87 N88 C89 72.0(4) . .
C86 C87 N88 Ho2 -48.9(3) . .
O71 Ho2 N88 C53 -48.8(4) . .
O51 Ho2 N88 C53 25.8(2) . .
O61 Ho2 N88 C53 -56.0(2) . .
O52 Ho2 N88 C53 91.4(2) 2_566 .
N81 Ho2 N88 C53 150.0(3) . .
N94 Ho2 N88 C53 -178.1(2) . .
N91 Ho2 N88 C53 -131.4(2) . .
O71 Ho2 N88 C87 -166.6(2) . .
O51 Ho2 N88 C87 -92.0(2) . .
O61 Ho2 N88 C87 -173.8(2) . .
O52 Ho2 N88 C87 -26.4(3) 2_566 .
N81 Ho2 N88 C87 32.2(2) . .
N94 Ho2 N88 C87 64.1(3) . .
N91 Ho2 N88 C87 110.8(2) . .
O71 Ho2 N88 C89 71.1(4) . .
O51 Ho2 N88 C89 145.7(3) . .
O61 Ho2 N88 C89 64.0(2) . .
O52 Ho2 N88 C89 -148.7(2) 2_566 .
N81 Ho2 N88 C89 -90.1(2) . .
N94 Ho2 N88 C89 -58.2(3) . .
N91 Ho2 N88 C89 -11.4(2) . .
C53 N88 C89 C90 156.7(3) . .
C87 N88 C89 C90 -82.6(4) . .
Ho2 N88 C89 C90 36.9(4) . .
N88 C89 C90 N91 -53.4(5) . .
C89 C90 N91 C92 159.9(3) . .
C89 C90 N91 C63 -82.8(4) . .
C89 C90 N91 Ho2 38.5(4) . .
P12 C63 N91 C90 87.7(4) . .
P12 C63 N91 C92 -153.9(3) . .
P12 C63 N91 Ho2 -33.9(3) . .
O71 Ho2 N91 C90 -168.2(2) . .
O51 Ho2 N91 C90 -47.5(3) . .
O61 Ho2 N91 C90 -93.6(3) . .
O52 Ho2 N91 C90 95.6(3) 2_566 .
N81 Ho2 N91 C90 55.9(2) . .
N88 Ho2 N91 C90 -13.8(2) . .
N94 Ho2 N91 C90 127.2(3) . .
O71 Ho2 N91 C92 71.5(3) . .
O51 Ho2 N91 C92 -167.7(2) . .
O61 Ho2 N91 C92 146.1(3) . .
O52 Ho2 N91 C92 -24.6(3) 2_566 .
N81 Ho2 N91 C92 -64.4(3) . .
N88 Ho2 N91 C92 -134.0(3) . .
N94 Ho2 N91 C92 7.0(2) . .
O71 Ho2 N91 C63 -46.0(3) . .
O51 Ho2 N91 C63 74.8(3) . .
O61 Ho2 N91 C63 28.6(2) . .
O52 Ho2 N91 C63 -142.1(2) 2_566 .
N81 Ho2 N91 C63 178.1(3) . .
N88 Ho2 N91 C63 108.5(3) . .
N94 Ho2 N91 C63 -110.5(3) . .
C90 N91 C92 C93 -157.2(3) . .
C63 N91 C92 C93 82.9(4) . .
Ho2 N91 C92 C93 -36.2(4) . .
N91 C92 C93 N94 62.0(5) . .
P13 C73 N94 C95 -162.0(3) . .
P13 C73 N94 C93 76.7(4) . .
P13 C73 N94 Ho2 -40.3(3) . .
C92 C93 N94 C95 70.0(4) . .
C92 C93 N94 C73 -170.4(3) . .
C92 C93 N94 Ho2 -51.9(4) . .
O71 Ho2 N94 C95 147.9(3) . .
O51 Ho2 N94 C95 73.1(3) . .
O61 Ho2 N94 C95 -148.4(2) . .
O52 Ho2 N94 C95 60.2(3) 2_566 .
N81 Ho2 N94 C95 -20.7(2) . .
N88 Ho2 N94 C95 -52.2(3) . .
N91 Ho2 N94 C95 -99.4(3) . .
O71 Ho2 N94 C73 28.1(2) . .
O51 Ho2 N94 C73 -46.7(4) . .
O61 Ho2 N94 C73 91.8(3) . .
O52 Ho2 N94 C73 -59.6(2) 2_566 .
N81 Ho2 N94 C73 -140.5(3) . .
N88 Ho2 N94 C73 -172.0(2) . .
N91 Ho2 N94 C73 140.8(3) . .
O71 Ho2 N94 C93 -90.2(3) . .
O51 Ho2 N94 C93 -165.1(2) . .
O61 Ho2 N94 C93 -26.6(3) . .
O52 Ho2 N94 C93 -178.0(3) 2_566 .
N81 Ho2 N94 C93 101.2(3) . .
N88 Ho2 N94 C93 69.6(3) . .
N91 Ho2 N94 C93 22.4(2) . .
C73 N94 C95 C82 154.3(4) . .
C93 N94 C95 C82 -85.6(4) . .
Ho2 N94 C95 C82 33.9(4) . .
N81 C82 C95 N94 -30.1(5) . .
C83 C82 C95 N94 153.1(4) . .
