#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:33:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232886 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348360.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_4348360
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         '2(C52 H96 N8 O18 P6 Y2), 18(H2 O)'
_chemical_formula_sum            'C104 H228 N16 O54 P12 Y4'
_chemical_formula_weight         3294.33
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-27T12:32:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                116.1060(10)
_cell_angle_beta                 94.8950(10)
_cell_angle_gamma                104.1750(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2900(4)
_cell_length_b                   16.5673(5)
_cell_length_c                   18.7158(5)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     3761.66(19)
_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
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.089
_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       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.786
_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    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.712
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         17006
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+5.5547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                11584
_reflns_number_total             17006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01135_si_002.cif
_cod_data_source_block           P04176
_cod_original_cell_volume        3761.65(18)
_cod_database_code               4348360
loop_
_symmetry_equiv_pos_as_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
Y1 Y 0.02260(3) 0.09702(3) 0.91556(2) 0.01356(10) Uani 1 1 d . . .
P1 P -0.11130(8) 0.00763(8) 0.72255(6) 0.0188(2) Uani 1 1 d . A .
O1 O -0.0304(2) 0.0086(2) 0.78011(16) 0.0216(7) Uani 1 1 d . . .
O2 O -0.0816(2) 0.0408(2) 0.66362(17) 0.0263(7) Uani 1 1 d . . .
C3 C -0.1811(3) 0.0752(3) 0.7900(2) 0.0210(9) Uani 1 1 d . . .
H3A H -0.217 0.1012 0.7621 0.025 Uiso 1 1 calc R . .
H3B H -0.2305 0.0328 0.8027 0.025 Uiso 1 1 calc R . .
O4 O -0.1866(2) -0.0965(2) 0.66987(19) 0.0331(8) Uani 1 1 d . . .
C5A C -0.2408(5) -0.1521(4) 0.6993(4) 0.0566(17) Uani 0.5 1 d P A 1
H5A1 H -0.2178 -0.1201 0.7594 0.068 Uiso 0.5 1 calc PR A 1
H5A2 H -0.2266 -0.2131 0.677 0.068 Uiso 0.5 1 calc PR A 1
C6A C -0.3494(14) -0.1722(16) 0.6793(10) 0.083(2) Uani 0.5 1 d P A 1
H6A1 H -0.3807 -0.2144 0.701 0.099 Uiso 0.5 1 calc PR A 1
H6A2 H -0.3638 -0.1119 0.7085 0.099 Uiso 0.5 1 calc PR A 1
C7A C -0.3967(11) -0.2159(13) 0.5926(10) 0.083(2) Uani 0.5 1 d P A 1
H7A1 H -0.36 -0.1785 0.5688 0.099 Uiso 0.5 1 calc PR A 1
H7A2 H -0.3906 -0.2803 0.5644 0.099 Uiso 0.5 1 calc PR A 1
C8A C -0.4959(11) -0.2230(13) 0.5768(11) 0.083(2) Uani 0.5 1 d P A 1
H8A1 H -0.5212 -0.2525 0.5178 0.124 Uiso 0.5 1 calc PR A 1
H8A2 H -0.5029 -0.1596 0.6033 0.124 Uiso 0.5 1 calc PR A 1
H8A3 H -0.5336 -0.2619 0.5983 0.124 Uiso 0.5 1 calc PR A 1
C5B C -0.2408(5) -0.1521(4) 0.6993(4) 0.0566(17) Uani 0.5 1 d P A 2
H5B1 H -0.242 -0.1133 0.7571 0.068 Uiso 0.5 1 calc PR A 2
H5B2 H -0.2125 -0.2026 0.6949 0.068 Uiso 0.5 1 calc PR A 2
C6B C -0.3492(14) -0.1963(15) 0.6425(11) 0.083(2) Uani 0.5 1 d P A 2
H6B1 H -0.3446 -0.2264 0.5846 0.099 Uiso 0.5 1 calc PR A 2
H6B2 H -0.3893 -0.2463 0.653 0.099 Uiso 0.5 1 calc PR A 2
C7B C -0.4010(10) -0.1222(12) 0.6574(10) 0.083(2) Uani 0.5 1 d P A 2
H7B1 H -0.4039 -0.0923 0.7157 0.099 Uiso 0.5 1 calc PR A 2
H7B2 H -0.3592 -0.0723 0.6478 0.099 Uiso 0.5 1 calc PR A 2
C8B C -0.5027(11) -0.1546(12) 0.6079(10) 0.083(2) Uani 0.5 1 d P A 2
H8B1 H -0.5283 -0.1007 0.624 0.124 Uiso 0.5 1 calc PR A 2
H8B2 H -0.5459 -0.2033 0.6172 0.124 Uiso 0.5 1 calc PR A 2
H8B3 H -0.5011 -0.181 0.55 0.124 Uiso 0.5 1 calc PR A 2
P2 P 0.15692(8) 0.01892(7) 1.01657(6) 0.0159(2) Uani 1 1 d . . .
O11 O 0.0758(2) -0.00559(18) 0.94619(16) 0.0166(6) Uani 1 1 d . . .
O12 O 0.1259(2) -0.00187(18) 1.08284(16) 0.0179(6) Uani 1 1 d . . .
C13 C 0.2238(3) 0.1439(3) 1.0568(2) 0.0190(9) Uani 1 1 d . . .
H13A H 0.2584 0.1706 1.1142 0.023 Uiso 1 1 calc R . .
H13B H 0.2743 0.151 1.0251 0.023 Uiso 1 1 calc R . .
O14 O 0.2362(2) -0.0338(2) 0.98606(16) 0.0204(6) Uani 1 1 d . . .
C15 C 0.2709(3) -0.0379(3) 0.9132(3) 0.0261(10) Uani 1 1 d . . .
H15A H 0.2441 0.0015 0.8952 0.031 Uiso 1 1 calc R . .
H15B H 0.2468 -0.104 0.8683 0.031 Uiso 1 1 calc R . .
C16 C 0.3823(3) -0.0023(3) 0.9322(3) 0.0302(11) Uani 1 1 d . . .
H16A H 0.4085 -0.0481 0.9409 0.036 Uiso 1 1 calc R . .
H16B H 0.4062 0.0588 0.9834 0.036 Uiso 1 1 calc R . .
C17 C 0.4215(4) 0.0113(4) 0.8638(3) 0.0405(13) Uani 1 1 d . . .
H17A H 0.3943 -0.0489 0.8121 0.049 Uiso 1 1 calc R . .
H17B H 0.3979 0.0596 0.8572 0.049 Uiso 1 1 calc R . .
C18 C 0.5339(4) 0.0423(6) 0.8797(4) 0.069(2) Uani 1 1 d . . .
H18A H 0.5552 0.0499 0.8341 0.103 Uiso 1 1 calc R . .
H18B H 0.5577 -0.0058 0.8853 0.103 Uiso 1 1 calc R . .
H18C H 0.5613 0.1027 0.9302 0.103 Uiso 1 1 calc R . .
P3 P 0.23065(9) 0.18115(8) 0.85617(7) 0.0210(2) Uani 1 1 d . B .
O21 O 0.1721(2) 0.10955(19) 0.87801(16) 0.0194(6) Uani 1 1 d . . .
O22 O 0.2445(2) 0.1504(2) 0.77118(17) 0.0278(7) Uani 1 1 d . . .
C23 C 0.1669(3) 0.2695(3) 0.8813(3) 0.0251(10) Uani 1 1 d . . .
H23A H 0.2173 0.3328 0.905 0.03 Uiso 1 1 calc R . .
H23B H 0.1268 0.2583 0.83 0.03 Uiso 1 1 calc R . .
O24 O 0.3355(2) 0.2285(2) 0.91826(19) 0.0302(8) Uani 1 1 d . . .
C25A C 0.4215(5) 0.2813(6) 0.9022(5) 0.0909(18) Uani 0.5 1 d P B 1
H25A H 0.3994 0.3012 0.8628 0.109 Uiso 0.5 1 calc PR B 1
H25B H 0.4626 0.2403 0.8781 0.109 Uiso 0.5 1 calc PR B 1
C26A C 0.4812(14) 0.3661(16) 0.9796(11) 0.0909(18) Uani 0.5 1 d P B 1
H26A H 0.5444 0.3916 0.9674 0.109 Uiso 0.5 1 calc PR B 1
H26B H 0.4462 0.4137 0.9909 0.109 Uiso 0.5 1 calc PR B 1
C27A C 0.5054(14) 0.3660(16) 1.0506(12) 0.0909(18) Uani 0.5 1 d P B 1
H27A H 0.4566 0.3135 1.0526 0.109 Uiso 0.5 1 calc PR B 1
H27B H 0.5077 0.4266 1.0974 0.109 Uiso 0.5 1 calc PR B 1
C28A C 0.6035(5) 0.3534(6) 1.0528(5) 0.0909(18) Uani 0.5 1 d P B 1
H28A H 0.6247 0.3504 1.1026 0.136 Uiso 0.5 1 calc PR B 1
H28B H 0.651 0.4069 1.0524 0.136 Uiso 0.5 1 calc PR B 1
H28C H 0.6002 0.2943 1.005 0.136 Uiso 0.5 1 calc PR B 1
C25B C 0.4215(5) 0.2813(6) 0.9022(5) 0.0909(18) Uani 0.5 1 d P B 2
H25C H 0.4736 0.2509 0.8999 0.109 Uiso 0.5 1 calc PR B 2
H25D H 0.4023 0.2756 0.8477 0.109 Uiso 0.5 1 calc PR B 2
C26B C 0.4600(14) 0.3719(17) 0.9553(10) 0.0909(18) Uani 0.5 1 d P B 2
H26C H 0.4079 0.4023 0.9575 0.109 Uiso 0.5 1 calc PR B 2
H26D H 0.5127 0.4007 0.9347 0.109 Uiso 0.5 1 calc PR B 2
C27B C 0.5025(15) 0.3953(16) 1.0397(14) 0.0909(18) Uani 0.5 1 d P B 2
H27C H 0.4489 0.3695 1.0614 0.109 Uiso 0.5 1 calc PR B 2
H27D H 0.5251 0.4651 1.0736 0.109 Uiso 0.5 1 calc PR B 2
C28B C 0.6035(5) 0.3534(6) 1.0528(5) 0.0909(18) Uani 0.5 1 d P B 2
H28D H 0.6232 0.3703 1.1103 0.136 Uiso 0.5 1 calc PR B 2
H28E H 0.6596 0.3824 1.036 0.136 Uiso 0.5 1 calc PR B 2
H28F H 0.5829 0.2843 1.0192 0.136 Uiso 0.5 1 calc PR B 2
N31 N -0.0369(3) 0.2050(2) 1.0299(2) 0.0191(8) Uani 1 1 d . . .
C32 C 0.0150(3) 0.2441(3) 1.1076(3) 0.0219(10) Uani 1 1 d . . .
C33 C -0.0097(4) 0.3113(3) 1.1726(3) 0.0290(11) Uani 1 1 d . . .
H33 H 0.0264 0.3365 1.2269 0.035 Uiso 1 1 calc R . .
C34 C -0.0873(4) 0.3408(3) 1.1572(3) 0.0327(12) Uani 1 1 d . . .
H34 H -0.1041 0.3882 1.2009 0.039 Uiso 1 1 calc R . .
C35 C -0.1407(4) 0.3021(3) 1.0790(3) 0.0307(12) Uani 1 1 d . . .
H35 H -0.1948 0.3217 1.0679 0.037 Uiso 1 1 calc R . .
C36 C -0.1139(3) 0.2333(3) 1.0161(3) 0.0236(10) Uani 1 1 d . . .
C37 C -0.1725(3) 0.1859(3) 0.9301(3) 0.0249(10) Uani 1 1 d . . .
H37A H -0.2273 0.1303 0.9212 0.03 Uiso 1 1 calc R . .
H37B H -0.2023 0.2305 0.9227 0.03 Uiso 1 1 calc R . .
N38 N -0.1130(3) 0.1541(2) 0.8670(2) 0.0191(8) Uani 1 1 d . . .
C39 C -0.0622(3) 0.2331(3) 0.8513(3) 0.0238(10) Uani 1 1 d . . .
H39A H -0.1113 0.2615 0.8402 0.029 Uiso 1 1 calc R . .
H39B H -0.0352 0.207 0.8019 0.029 Uiso 1 1 calc R . .
C40 C 0.0206(3) 0.3094(3) 0.9216(3) 0.0242(10) Uani 1 1 d . . .
H40A H -0.0064 0.3368 0.9707 0.029 Uiso 1 1 calc R . .
H40B H 0.0498 0.3606 0.9086 0.029 Uiso 1 1 calc R . .
N41 N 0.1004(3) 0.2714(2) 0.9396(2) 0.0200(8) Uani 1 1 d . . .
C42 C 0.1552(3) 0.3350(3) 1.0258(3) 0.0246(10) Uani 1 1 d . . .
H42A H 0.1073 0.3544 1.0598 0.03 Uiso 1 1 calc R . .
H42B H 0.2011 0.3929 1.0295 0.03 Uiso 1 1 calc R . .
C43 C 0.2144(3) 0.2902(3) 1.0606(3) 0.0229(10) Uani 1 1 d . . .
H43A H 0.2696 0.2809 1.0326 0.027 Uiso 1 1 calc R . .
H43B H 0.2436 0.335 1.1192 0.027 Uiso 1 1 calc R . .
N44 N 0.1556(3) 0.1973(2) 1.05250(19) 0.0173(7) Uani 1 1 d . . .
C45 C 0.1003(3) 0.2101(3) 1.1187(2) 0.0213(10) Uani 1 1 d . . .
H45A H 0.1459 0.2565 1.1721 0.026 Uiso 1 1 calc R . .
H45B H 0.0755 0.149 1.1191 0.026 Uiso 1 1 calc R . .
Y2 Y -0.02829(3) 0.40672(3) 0.58827(2) 0.01205(10) Uani 1 1 d . . .
P11 P 0.15391(8) 0.55742(7) 0.55888(6) 0.0131(2) Uani 1 1 d . C .
O51 O 0.05977(19) 0.54304(17) 0.58872(15) 0.0134(6) Uani 1 1 d . . .
O52 O 0.14705(19) 0.56323(18) 0.48084(15) 0.0148(6) Uani 1 1 d . . .
C53 C 0.2002(3) 0.4618(3) 0.5513(2) 0.0162(8) Uani 1 1 d . . .
H53A H 0.2466 0.4533 0.5142 0.019 Uiso 1 1 calc R . .
H53B H 0.2371 0.4788 0.6058 0.019 Uiso 1 1 calc R . .
O54 O 0.2379(2) 0.65078(19) 0.62472(16) 0.0192(6) Uani 1 1 d . . .
C55A C 0.2357(5) 0.6929(5) 0.7104(4) 0.0647(13) Uani 0.5 1 d P C 1
H55A H 0.1978 0.6435 0.7225 0.078 Uiso 0.5 1 calc PR C 1
H55B H 0.2018 0.7414 0.7233 0.078 Uiso 0.5 1 calc PR C 1
C56A C 0.3381(11) 0.7375(11) 0.7625(8) 0.0647(13) Uani 0.5 1 d P C 1
H56A H 0.3603 0.8021 0.7685 0.078 Uiso 0.5 1 calc PR C 1
H56B H 0.33 0.7458 0.817 0.078 Uiso 0.5 1 calc PR C 1
C57A C 0.4152(10) 0.7062(11) 0.7498(8) 0.0647(13) Uani 0.5 1 d P C 1
H57A H 0.4361 0.7104 0.7021 0.078 Uiso 0.5 1 calc PR C 1
H57B H 0.3943 0.6386 0.7359 0.078 Uiso 0.5 1 calc PR C 1
C58A C 0.5038(5) 0.7597(5) 0.8217(4) 0.0647(13) Uani 0.5 1 d P C 1
H58A H 0.5561 0.7304 0.8085 0.097 Uiso 0.5 1 calc PR C 1
H58B H 0.4837 0.7573 0.8697 0.097 Uiso 0.5 1 calc PR C 1
H58C H 0.5285 0.8258 0.8334 0.097 Uiso 0.5 1 calc PR C 1
C55B C 0.2357(5) 0.6929(5) 0.7104(4) 0.0647(13) Uani 0.5 1 d P C 2
H55C H 0.233 0.7578 0.7278 0.078 Uiso 0.5 1 calc PR C 2
H55D H 0.1731 0.6565 0.7158 0.078 Uiso 0.5 1 calc PR C 2
C56B C 0.3112(10) 0.6987(11) 0.7642(8) 0.0647(13) Uani 0.5 1 d P C 2
H56C H 0.3086 0.6338 0.7526 0.078 Uiso 0.5 1 calc PR C 2
H56D H 0.3005 0.7316 0.8201 0.078 Uiso 0.5 1 calc PR C 2
C57B C 0.4162(11) 0.7514(11) 0.7621(8) 0.0647(13) Uani 0.5 1 d P C 2
H57C H 0.4262 0.7185 0.706 0.078 Uiso 0.5 1 calc PR C 2
H57D H 0.4181 0.8162 0.7735 0.078 Uiso 0.5 1 calc PR C 2
C58B C 0.5038(5) 0.7597(5) 0.8217(4) 0.0647(13) Uani 0.5 1 d P C 2
H58D H 0.5659 0.794 0.8151 0.097 Uiso 0.5 1 calc PR C 2
H58E H 0.5046 0.6962 0.8102 0.097 Uiso 0.5 1 calc PR C 2
H58F H 0.4965 0.7941 0.8779 0.097 Uiso 0.5 1 calc PR C 2
P12 P 0.13383(8) 0.41928(7) 0.74316(6) 0.0155(2) Uani 1 1 d . . .
O61 O 0.1053(2) 0.46623(18) 0.69483(15) 0.0157(6) Uani 1 1 d . . .
O62 O 0.1279(2) 0.4577(2) 0.83033(16) 0.0207(6) Uani 1 1 d . . .
C63 C 0.0532(3) 0.2970(3) 0.6864(2) 0.0197(9) Uani 1 1 d . . .
H63A H 0.0919 0.2552 0.6871 0.024 Uiso 1 1 calc R . .
H63B H -0.0004 0.2888 0.7152 0.024 Uiso 1 1 calc R . .
O64 O 0.2445(2) 0.4197(2) 0.73373(17) 0.0196(6) Uani 1 1 d . . .
C65 C 0.3004(3) 0.3918(4) 0.7823(3) 0.0308(11) Uani 1 1 d . . .
H65A H 0.262 0.329 0.7745 0.037 Uiso 1 1 calc R . .
H65B H 0.3138 0.4383 0.8409 0.037 Uiso 1 1 calc R . .
C66 C 0.3963(4) 0.3878(4) 0.7557(3) 0.0381(13) Uani 1 1 d . . .
H66A H 0.4411 0.3837 0.7965 0.046 Uiso 1 1 calc R . .
H66B H 0.4282 0.4474 0.7547 0.046 Uiso 1 1 calc R . .
C67 C 0.3836(4) 0.3040(4) 0.6716(4) 0.0528(16) Uani 1 1 d . . .
H67A H 0.3425 0.2451 0.6696 0.063 Uiso 1 1 calc R . .
H67B H 0.3484 0.3134 0.6294 0.063 Uiso 1 1 calc R . .
C68 C 0.4824(5) 0.2928(5) 0.6525(5) 0.077(2) Uani 1 1 d . . .
H68A H 0.471 0.2387 0.5982 0.116 Uiso 1 1 calc R . .
H68B H 0.5169 0.2819 0.6933 0.116 Uiso 1 1 calc R . .
H68C H 0.523 0.3505 0.6536 0.116 Uiso 1 1 calc R . .
P13 P -0.20171(8) 0.43202(9) 0.70387(7) 0.0230(3) Uani 1 1 d . D .
O71 O -0.0992(2) 0.4695(2) 0.69308(16) 0.0205(7) Uani 1 1 d . . .
O72 O -0.2089(2) 0.4101(3) 0.77228(19) 0.0353(8) Uani 1 1 d . . .
C73 C -0.2648(3) 0.3293(3) 0.6051(3) 0.0220(9) Uani 1 1 d . . .
H73A H -0.3175 0.2842 0.6127 0.026 Uiso 1 1 calc R . .
H73B H -0.2963 0.3497 0.5696 0.026 Uiso 1 1 calc R . .
O74 O -0.2608(2) 0.5057(2) 0.71543(18) 0.0292(8) Uani 1 1 d . . .
C75A C -0.2588(5) 0.5512(5) 0.6649(4) 0.0567(9) Uani 0.5 1 d P D 1
H75A H -0.2195 0.5273 0.6237 0.068 Uiso 0.5 1 calc PR D 1
H75B H -0.2271 0.6204 0.699 0.068 Uiso 0.5 1 calc PR D 1
C76A C -0.3637(4) 0.5307(5) 0.6225(4) 0.0567(9) Uani 0.5 1 d P D 1
H76A H -0.3601 0.5665 0.5916 0.068 Uiso 0.5 1 calc PR D 1
H76B H -0.389 0.4626 0.582 0.068 Uiso 0.5 1 calc PR D 1
C77A C -0.4355(4) 0.5513(5) 0.6704(4) 0.0567(9) Uani 0.5 1 d PD D 1
H77A H -0.4249 0.6201 0.7018 0.068 Uiso 0.5 1 calc PR D 1
H77B H -0.4383 0.5233 0.7075 0.068 Uiso 0.5 1 calc PR D 1
C78A C -0.5333(8) 0.4966(10) 0.5941(7) 0.0567(9) Uani 0.5 1 d PD D 1
H78A H -0.5926 0.504 0.6155 0.085 Uiso 0.5 1 calc PR D 1
H78B H -0.5399 0.4292 0.5641 0.085 Uiso 0.5 1 calc PR D 1
H78C H -0.5255 0.5243 0.5574 0.085 Uiso 0.5 1 calc PR D 1
C75B C -0.2588(5) 0.5512(5) 0.6649(4) 0.0567(9) Uani 0.5 1 d P D 2
H75C H -0.2195 0.5273 0.6237 0.068 Uiso 0.5 1 calc PR D 2
H75D H -0.2271 0.6204 0.699 0.068 Uiso 0.5 1 calc PR D 2
C76B C -0.3637(4) 0.5307(5) 0.6225(4) 0.0567(9) Uani 0.5 1 d P D 2
H76C H -0.3601 0.5665 0.5916 0.068 Uiso 0.5 1 calc PR D 2
H76D H -0.389 0.4626 0.582 0.068 Uiso 0.5 1 calc PR D 2
C77B C -0.4355(4) 0.5513(5) 0.6704(4) 0.0567(9) Uani 0.5 1 d PD D 2
H77C H -0.4135 0.6208 0.7055 0.068 Uiso 0.5 1 calc PR D 2
H77D H -0.4308 0.5234 0.7072 0.068 Uiso 0.5 1 calc PR D 2
C78B C -0.5448(8) 0.5218(10) 0.6328(8) 0.0567(9) Uani 0.5 1 d PD D 2
H78D H -0.5808 0.5442 0.6762 0.085 Uiso 0.5 1 calc PR D 2
H78E H -0.5711 0.4526 0.6009 0.085 Uiso 0.5 1 calc PR D 2
H78F H -0.5532 0.5498 0.5971 0.085 Uiso 0.5 1 calc PR D 2
N81 N -0.0792(3) 0.2675(2) 0.4476(2) 0.0174(7) Uani 1 1 d . . .
C82 C -0.1674(3) 0.2001(3) 0.4224(3) 0.0215(9) Uani 1 1 d . . .
C83 C -0.1934(4) 0.1178(3) 0.3481(3) 0.0290(11) Uani 1 1 d . . .
H83 H -0.2565 0.0715 0.3317 0.035 Uiso 1 1 calc R . .
C84 C -0.1268(4) 0.1040(3) 0.2983(3) 0.0312(12) Uani 1 1 d . . .
H84 H -0.1431 0.0479 0.2473 0.037 Uiso 1 1 calc R . .
C85 C -0.0356(4) 0.1730(3) 0.3235(3) 0.0269(11) Uani 1 1 d . . .
H85 H 0.0112 0.1652 0.2899 0.032 Uiso 1 1 calc R . .
C86 C -0.0136(3) 0.2538(3) 0.3986(2) 0.0182(9) Uani 1 1 d . . .
C87 C 0.0831(3) 0.3316(3) 0.4307(2) 0.0173(9) Uani 1 1 d . . .
H87A H 0.1332 0.3068 0.4023 0.021 Uiso 1 1 calc R . .
H87B H 0.0755 0.3827 0.419 0.021 Uiso 1 1 calc R . .
N88 N 0.1184(3) 0.3713(2) 0.52014(19) 0.0154(7) Uani 1 1 d . . .
C89 C 0.1545(3) 0.3054(3) 0.5409(2) 0.0186(9) Uani 1 1 d . . .
H89A H 0.2016 0.343 0.5946 0.022 Uiso 1 1 calc R . .
H89B H 0.1915 0.2748 0.5 0.022 Uiso 1 1 calc R . .
C90 C 0.0741(3) 0.2285(3) 0.5441(2) 0.0205(9) Uani 1 1 d . . .
H90A H 0.0332 0.1846 0.4883 0.025 Uiso 1 1 calc R . .
H90B H 0.1058 0.1918 0.5622 0.025 Uiso 1 1 calc R . .
N91 N 0.0073(3) 0.2648(2) 0.6000(2) 0.0167(7) Uani 1 1 d . . .
C92 C -0.0876(3) 0.1860(3) 0.5761(3) 0.0251(10) Uani 1 1 d . . .
H92A H -0.078 0.1458 0.6007 0.03 Uiso 1 1 calc R . .
H92B H -0.1052 0.146 0.516 0.03 Uiso 1 1 calc R . .
C93 C -0.1712(3) 0.2241(3) 0.6038(3) 0.0256(10) Uani 1 1 d . . .
H93A H -0.2312 0.1705 0.5903 0.031 Uiso 1 1 calc R . .
H93B H -0.1531 0.2644 0.6639 0.031 Uiso 1 1 calc R . .
N94 N -0.1939(3) 0.2809(2) 0.5648(2) 0.0198(8) Uani 1 1 d . . .
C95 C -0.2402(3) 0.2192(3) 0.4766(2) 0.0204(9) Uani 1 1 d . . .
H95A H -0.2826 0.2494 0.4592 0.024 Uiso 1 1 calc R . .
H95B H -0.2836 0.158 0.4688 0.024 Uiso 1 1 calc R . .
OW1 O -0.1995(3) -0.0614(3) 0.50014(19) 0.0361(8) Uani 1 1 d D . .
HW1A H -0.158(3) -0.022(3) 0.5530(18) 0.054 Uiso 1 1 d D . .
HW1B H -0.160(4) -0.048(4) 0.466(3) 0.054 Uiso 1 1 d D . .
OW2 O 0.1790(3) 0.5578(3) 1.0058(2) 0.0452(10) Uani 1 1 d D . .
HW2A H 0.123(3) 0.538(4) 1.025(3) 0.068 Uiso 1 1 d D . .
HW2B H 0.169(4) 0.522(4) 0.9486(13) 0.068 Uiso 1 1 d D . .
OW3 O -0.0481(3) 0.4807(3) 0.89806(19) 0.0335(8) Uani 1 1 d D . .
HW3A H -0.101(3) 0.462(4) 0.854(2) 0.05 Uiso 1 1 d D . .
HW3B H 0.000(3) 0.468(4) 0.867(3) 0.05 Uiso 1 1 d D . .
OW4 O 0.3912(3) 0.0720(3) 0.7021(2) 0.0426(9) Uani 1 1 d D . .
HW4A H 0.342(3) 0.099(4) 0.723(3) 0.064 Uiso 1 1 d D . .
HW4B H 0.383(4) 0.077(4) 0.654(2) 0.064 Uiso 1 1 d D . .
OW5 O 0.5828(3) 0.1127(3) 0.5823(2) 0.0465(10) Uani 1 1 d D . .
HW5A H 0.5129(16) 0.097(4) 0.567(4) 0.07 Uiso 1 1 d D . .
HW5B H 0.607(4) 0.132(4) 0.6389(16) 0.07 Uiso 1 1 d D . .
OW6 O 0.1052(3) 0.0684(3) 0.6245(2) 0.0510(11) Uani 1 1 d D . .
HW6A H 0.047(3) 0.056(4) 0.644(4) 0.076 Uiso 1 1 d D . .
HW6B H 0.150(4) 0.094(4) 0.675(2) 0.076 Uiso 1 1 d D . .
OW7 O 0.3716(3) 0.0319(3) 0.5397(2) 0.0462(10) Uani 1 1 d D . .
HW7A H 0.384(4) -0.019(3) 0.496(3) 0.069 Uiso 1 1 d D . .
HW7B H 0.315(3) 0.045(4) 0.522(3) 0.069 Uiso 1 1 d D . .
OW8 O 0.5987(3) 0.1500(3) 0.7481(3) 0.0690(13) Uani 1 1 d . . .
OW9 O -0.3341(4) 0.3482(4) 0.8555(3) 0.098(2) Uani 1 1 d D . .
HW9A H -0.362(7) 0.2789(17) 0.821(5) 0.147 Uiso 1 1 d D . .
HW9B H -0.310(7) 0.385(5) 0.829(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 0 '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 0.006 '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'
Y Y -2.7962 3.5667 '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 Y1 O11 100.24(10) . .
O1 Y1 O21 80.37(10) . .
O11 Y1 O21 78.08(10) . .
O1 Y1 O12 83.49(10) . 2_557
O11 Y1 O12 78.96(10) . 2_557
O21 Y1 O12 148.97(9) . 2_557
O1 Y1 N31 136.61(11) . .
O11 Y1 N31 111.64(10) . .
O21 Y1 N31 133.43(11) . .
O12 Y1 N31 74.96(10) 2_557 .
O1 Y1 N44 155.09(11) . .
O11 Y1 N44 72.32(10) . .
O21 Y1 N44 74.86(10) . .
O12 Y1 N44 117.09(10) 2_557 .
N31 Y1 N44 66.30(11) . .
O1 Y1 N38 71.48(10) . .
O11 Y1 N38 153.70(11) . .
O21 Y1 N38 123.13(10) . .
O12 Y1 N38 75.36(10) 2_557 .
N31 Y1 N38 66.87(11) . .
N44 Y1 N38 125.10(10) . .
O1 Y1 N41 104.66(11) . .
O11 Y1 N41 136.25(11) . .
O21 Y1 N41 71.46(10) . .
O12 Y1 N41 138.75(10) 2_557 .
N31 Y1 N41 71.80(11) . .
N44 Y1 N41 69.94(11) . .
N38 Y1 N41 69.58(11) . .
O2 P1 O1 117.45(18) . .
O2 P1 O4 106.23(18) . .
O1 P1 O4 110.12(18) . .
O2 P1 C3 113.53(19) . .
O1 P1 C3 103.86(17) . .
O4 P1 C3 105.02(19) . .
P1 O1 Y1 130.42(16) . .
N38 C3 P1 110.3(3) . .
N38 C3 H3A 109.6 . .
P1 C3 H3A 109.6 . .
N38 C3 H3B 109.6 . .
P1 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
C5A O4 P1 126.7(3) . .
O4 C5A C6A 114.9(10) . .
O4 C5A H5A1 108.5 . .
C6A C5A H5A1 108.5 . .
O4 C5A H5A2 108.5 . .
C6A C5A H5A2 108.5 . .
H5A1 C5A H5A2 107.5 . .
C7A C6A C5A 116.6(15) . .
C7A C6A H6A1 108.1 . .
C5A C6A H6A1 108.1 . .
C7A C6A H6A2 108.1 . .
C5A C6A H6A2 108.1 . .
H6A1 C6A H6A2 107.3 . .
C8A C7A C6A 115.0(16) . .
C8A C7A H7A1 108.5 . .
C6A C7A H7A1 108.5 . .
C8A C7A H7A2 108.5 . .
C6A C7A H7A2 108.5 . .
H7A1 C7A H7A2 107.5 . .
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 109.2 . .
C7B C6B H6B2 109.2 . .
H6B1 C6B H6B2 107.9 . .
C8B C7B C6B 117.4(15) . .
C8B C7B H7B1 107.9 . .
C6B C7B H7B1 107.9 . .
C8B C7B H7B2 107.9 . .
C6B C7B H7B2 107.9 . .
H7B1 C7B H7B2 107.2 . .
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 116.96(17) . .
O12 P2 O14 106.08(16) . .
O11 P2 O14 111.48(15) . .
O12 P2 C13 111.21(18) . .
O11 P2 C13 105.66(18) . .
O14 P2 C13 104.88(18) . .
P2 O11 Y1 127.38(15) . .
P2 O12 Y1 130.45(16) . 2_557
N44 C13 P2 111.2(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 . .
C15 O14 P2 119.2(3) . .
O14 C15 C16 109.9(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 111.9(4) . .
C15 C16 H16A 109.2 . .
C17 C16 H16A 109.2 . .
C15 C16 H16B 109.2 . .
C17 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 112.7(5) . .
C18 C17 H17A 109 . .
C16 C17 H17A 109 . .
C18 C17 H17B 109 . .
C16 C17 H17B 109 . .
H17A C17 H17B 107.8 . .
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 119.82(17) . .
O22 P3 O24 109.97(18) . .
O21 P3 O24 104.85(17) . .
O22 P3 C23 108.48(19) . .
O21 P3 C23 104.81(18) . .
O24 P3 C23 108.4(2) . .
P3 O21 Y1 129.16(16) . .
N41 C23 P3 115.7(3) . .
N41 C23 H23A 108.4 . .
P3 C23 H23A 108.4 . .
N41 C23 H23B 108.4 . .
P3 C23 H23B 108.4 . .
H23A C23 H23B 107.4 . .
C25A O24 P3 120.9(4) . .
O24 C25A C26A 109.8(9) . .
O24 C25A H25A 109.7 . .
C26A C25A H25A 109.7 . .
O24 C25A H25B 109.7 . .
C26A C25A H25B 109.7 . .
H25A C25A H25B 108.2 . .
C27A C26A C25A 124.7(19) . .
C27A C26A H26A 106.2 . .
C25A C26A H26A 106.2 . .
C27A C26A H26B 106.2 . .
C25A C26A H26B 106.2 . .
H26A C26A H26B 106.3 . .
C26A C27A C28A 105.3(16) . .
C26A C27A H27A 110.7 . .
C28A C27A H27A 110.7 . .
C26A C27A H27B 110.7 . .
C28A C27A H27B 110.7 . .
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 108.1 . .
C27B C26B H26D 108.1 . .
H26C C26B H26D 107.3 . .
C26B C27B H27C 108.1 . .
C26B C27B H27D 108.1 . .
H27C C27B H27D 107.3 . .
C36 N31 C32 118.6(3) . .
C36 N31 Y1 121.4(3) . .
C32 N31 Y1 119.6(3) . .
N31 C32 C33 121.8(4) . .
N31 C32 C45 115.9(3) . .
C33 C32 C45 122.2(4) . .
C34 C33 C32 118.8(4) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C35 C34 C33 120.2(4) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 118.7(5) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
N31 C36 C35 121.9(4) . .
N31 C36 C37 117.4(3) . .
C35 C36 C37 120.6(4) . .
N38 C37 C36 113.9(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 . .
C3 N38 C37 108.4(3) . .
C3 N38 C39 108.9(3) . .
C37 N38 C39 111.0(3) . .
C3 N38 Y1 110.0(2) . .
C37 N38 Y1 110.5(2) . .
C39 N38 Y1 107.9(2) . .
N38 C39 C40 112.9(4) . .
N38 C39 H39A 109 . .
C40 C39 H39A 109 . .
N38 C39 H39B 109 . .
C40 C39 H39B 109 . .
H39A C39 H39B 107.8 . .
C39 C40 N41 111.7(3) . .
C39 C40 H40A 109.3 . .
N41 C40 H40A 109.3 . .
C39 C40 H40B 109.3 . .
N41 C40 H40B 109.3 . .
H40A C40 H40B 107.9 . .
C42 N41 C23 111.5(3) . .
C42 N41 C40 108.4(3) . .
C23 N41 C40 107.2(3) . .
C42 N41 Y1 110.2(2) . .
C23 N41 Y1 108.7(2) . .
C40 N41 Y1 110.7(2) . .
N41 C42 C43 113.9(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 114.5(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 . .
C13 N44 C45 108.4(3) . .
C13 N44 C43 109.2(3) . .
C45 N44 C43 111.8(3) . .
C13 N44 Y1 109.8(2) . .
C45 N44 Y1 106.1(2) . .
C43 N44 Y1 111.5(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 Y2 O51 99.33(10) . .
O71 Y2 O61 80.52(10) . .
O51 Y2 O61 78.15(9) . .
O71 Y2 O52 83.49(10) . 2_566
O51 Y2 O52 77.16(9) . 2_566
O61 Y2 O52 147.84(9) . 2_566
O71 Y2 N81 137.22(11) . .
O51 Y2 N81 111.65(10) . .
O61 Y2 N81 133.10(10) . .
O52 Y2 N81 75.84(10) 2_566 .
O71 Y2 N94 71.82(10) . .
O51 Y2 N94 151.64(10) . .
O61 Y2 N94 124.79(10) . .
O52 Y2 N94 75.11(10) 2_566 .
N81 Y2 N94 66.87(11) . .
O71 Y2 N88 155.17(10) . .
O51 Y2 N88 73.18(9) . .
O61 Y2 N88 74.80(10) . .
O52 Y2 N88 116.60(10) 2_566 .
N81 Y2 N88 65.72(11) . .
N94 Y2 N88 125.38(10) . .
O71 Y2 N91 103.61(11) . .
O51 Y2 N91 137.86(10) . .
O61 Y2 N91 71.49(10) . .
O52 Y2 N91 139.86(10) 2_566 .
N81 Y2 N91 72.55(10) . .
N94 Y2 N91 70.12(11) . .
N88 Y2 N91 71.16(10) . .
O52 P11 O51 116.83(16) . .
O52 P11 O54 106.04(16) . .
O51 P11 O54 111.68(15) . .
O52 P11 C53 111.40(17) . .
O51 P11 C53 105.86(17) . .
O54 P11 C53 104.42(17) . .
P11 O51 Y2 125.79(14) . .
P11 O52 Y2 131.36(15) . 2_566
N88 C53 P11 111.6(3) . .
N88 C53 H53A 109.3 . .
P11 C53 H53A 109.3 . .
N88 C53 H53B 109.3 . .
P11 C53 H53B 109.3 . .
H53A C53 H53B 108 . .
C55A O54 P11 121.4(3) . .
O54 C55A C56A 110.9(7) . .
O54 C55A H55A 109.5 . .
C56A C55A H55A 109.5 . .
O54 C55A H55B 109.5 . .
C56A C55A H55B 109.5 . .
H55A C55A H55B 108 . .
C57A C56A C55A 128.1(12) . .
C57A C56A H56A 105.3 . .
C55A C56A H56A 105.3 . .
C57A C56A H56B 105.3 . .
C55A C56A H56B 105.3 . .
H56A C56A H56B 106 . .
C56A C57A C58A 114.5(11) . .
C56A C57A H57A 108.6 . .
C58A C57A H57A 108.6 . .
C56A C57A H57B 108.6 . .
C58A C57A H57B 108.6 . .
H57A C57A H57B 107.6 . .
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 108.6 . .
C57B C56B H56D 108.6 . .
H56C C56B H56D 107.6 . .
C56B C57B H57C 108.2 . .
C56B C57B H57D 108.2 . .
H57C C57B H57D 107.3 . .
O62 P12 O61 119.84(16) . .
O62 P12 O64 110.63(16) . .
O61 P12 O64 104.29(16) . .
O62 P12 C63 109.01(18) . .
O61 P12 C63 104.62(18) . .
O64 P12 C63 107.75(18) . .
P12 O61 Y2 128.11(16) . .
N91 C63 P12 115.5(3) . .
N91 C63 H63A 108.4 . .
P12 C63 H63A 108.4 . .
N91 C63 H63B 108.4 . .
P12 C63 H63B 108.4 . .
H63A C63 H63B 107.5 . .
C65 O64 P12 119.0(3) . .
O64 C65 C66 108.6(4) . .
O64 C65 H65A 110 . .
C66 C65 H65A 110 . .
O64 C65 H65B 110 . .
C66 C65 H65B 110 . .
H65A C65 H65B 108.4 . .
C65 C66 C67 113.5(5) . .
C65 C66 H66A 108.9 . .
C67 C66 H66A 108.9 . .
C65 C66 H66B 108.9 . .
C67 C66 H66B 108.9 . .
H66A C66 H66B 107.7 . .
C68 C67 C66 112.1(5) . .
C68 C67 H67A 109.2 . .
C66 C67 H67A 109.2 . .
C68 C67 H67B 109.2 . .
C66 C67 H67B 109.2 . .
H67A C67 H67B 107.9 . .
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 117.46(19) . .
O72 P13 O74 106.74(18) . .
O71 P13 O74 109.95(18) . .
O72 P13 C73 112.5(2) . .
O71 P13 C73 104.44(17) . .
O74 P13 C73 105.15(19) . .
P13 O71 Y2 129.63(16) . .
N94 C73 P13 111.0(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 . .
C75A O74 P13 121.5(3) . .
O74 C75A C76A 109.6(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 119.0(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 . .
C76A C77A C78A 97.1(6) . .
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 . .
C82 N81 C86 118.4(3) . .
C82 N81 Y2 121.1(3) . .
C86 N81 Y2 120.1(3) . .
N81 C82 C83 122.2(4) . .
N81 C82 C95 117.2(3) . .
C83 C82 C95 120.6(4) . .
C84 C83 C82 119.3(4) . .
C84 C83 H83 120.3 . .
C82 C83 H83 120.3 . .
C83 C84 C85 119.1(4) . .
C83 C84 H84 120.5 . .
C85 C84 H84 120.5 . .
C84 C85 C86 119.1(4) . .
C84 C85 H85 120.5 . .
C86 C85 H85 120.5 . .
N81 C86 C85 121.9(4) . .
N81 C86 C87 115.4(3) . .
C85 C86 C87 122.7(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 108.8(3) . .
C53 N88 C89 109.1(3) . .
C87 N88 C89 112.4(3) . .
C53 N88 Y2 108.7(2) . .
C87 N88 Y2 107.6(2) . .
C89 N88 Y2 110.2(2) . .
N88 C89 C90 115.0(3) . .
N88 C89 H89A 108.5 . .
C90 C89 H89A 108.5 . .
N88 C89 H89B 108.5 . .
C90 C89 H89B 108.5 . .
H89A C89 H89B 107.5 . .
N91 C90 C89 114.3(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 . .
C63 N91 C92 107.6(3) . .
C63 N91 C90 111.2(3) . .
C92 N91 C90 109.0(3) . .
C63 N91 Y2 109.2(2) . .
C92 N91 Y2 110.5(2) . .
C90 N91 Y2 109.3(2) . .
N91 C92 C93 111.3(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 . .
N94 C93 C92 112.2(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 108.3(3) . .
C95 N94 C93 111.1(3) . .
C73 N94 C93 109.1(3) . .
C95 N94 Y2 111.6(2) . .
C73 N94 Y2 109.6(2) . .
C93 N94 Y2 107.1(2) . .
N94 C95 C82 114.3(3) . .
N94 C95 H95A 108.7 . .
C82 C95 H95A 108.7 . .
N94 C95 H95B 108.7 . .
C82 C95 H95B 108.7 . .
H95A C95 H95B 107.6 . .
HW1A OW1 HW1B 103(5) . .
HW2A OW2 HW2B 112(5) . .
HW3A OW3 HW3B 97(4) . .
HW4A OW4 HW4B 96(5) . .
HW5A OW5 HW5B 114(5) . .
HW6A OW6 HW6B 96(5) . .
HW7A OW7 HW7B 112(5) . .
HW9A OW9 HW9B 118(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.238(3) .
Y1 O11 2.283(3) .
Y1 O21 2.296(3) .
Y1 O12 2.324(3) 2_557
Y1 N31 2.488(3) .
Y1 N44 2.611(3) .
Y1 N38 2.614(3) .
Y1 N41 2.642(3) .
P1 O2 1.482(3) .
P1 O1 1.503(3) .
P1 O4 1.587(3) .
P1 C3 1.833(4) .
C3 N38 1.487(5) .
C3 H3A 0.99 .
C3 H3B 0.99 .
O4 C5A 1.387(7) .
C5A C6A 1.482(19) .
C5A H5A1 0.99 .
C5A H5A2 0.99 .
C6A C7A 1.47(2) .
C6A H6A1 0.99 .
C6A H6A2 0.99 .
C7A C8A 1.388(18) .
C7A H7A1 0.99 .
C7A H7A2 0.99 .
C8A H8A1 0.98 .
C8A H8A2 0.98 .
C8A H8A3 0.98 .
C6B C7B 1.52(2) .
C6B H6B1 0.99 .
C6B H6B2 0.99 .
C7B C8B 1.487(19) .
C7B H7B1 0.99 .
C7B H7B2 0.99 .
C8B H8B1 0.98 .
C8B H8B2 0.98 .
C8B H8B3 0.98 .
P2 O12 1.500(3) .
P2 O11 1.511(3) .
P2 O14 1.591(3) .
P2 C13 1.817(4) .
O12 Y1 2.324(3) 2_557
C13 N44 1.487(5) .
C13 H13A 0.99 .
C13 H13B 0.99 .
O14 C15 1.470(5) .
C15 C16 1.505(6) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 C17 1.523(6) .
C16 H16A 0.99 .
C16 H16B 0.99 .
C17 C18 1.522(7) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
P3 O22 1.489(3) .
P3 O21 1.508(3) .
P3 O24 1.592(3) .
P3 C23 1.820(4) .
C23 N41 1.503(5) .
C23 H23A 0.99 .
C23 H23B 0.99 .
O24 C25A 1.461(8) .
C25A C26A 1.49(2) .
C25A H25A 0.99 .
C25A H25B 0.99 .
C26A C27A 1.35(2) .
C26A H26A 0.99 .
C26A H26B 0.99 .
C27A C28A 1.47(2) .
C27A H27A 0.99 .
C27A H27B 0.99 .
C28A H28A 0.98 .
C28A H28B 0.98 .
C28A H28C 0.98 .
C26B C27B 1.48(2) .
C26B H26C 0.99 .
C26B H26D 0.99 .
C27B H27C 0.99 .
C27B H27D 0.99 .
N31 C36 1.345(5) .
N31 C32 1.355(5) .
C32 C33 1.385(6) .
C32 C45 1.498(6) .
C33 C34 1.375(7) .
C33 H33 0.95 .
C34 C35 1.371(7) .
C34 H34 0.95 .
C35 C36 1.393(6) .
C35 H35 0.95 .
C36 C37 1.498(6) .
C37 N38 1.496(5) .
C37 H37A 0.99 .
C37 H37B 0.99 .
N38 C39 1.496(5) .
C39 C40 1.506(6) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 N41 1.512(5) .
C40 H40A 0.99 .
C40 H40B 0.99 .
N41 C42 1.487(5) .
C42 C43 1.526(6) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 N44 1.495(5) .
C43 H43A 0.99 .
C43 H43B 0.99 .
N44 C45 1.491(5) .
C45 H45A 0.99 .
C45 H45B 0.99 .
Y2 O71 2.240(3) .
Y2 O51 2.296(3) .
Y2 O61 2.301(3) .
Y2 O52 2.325(3) 2_566
Y2 N81 2.507(3) .
Y2 N94 2.596(4) .
Y2 N88 2.601(3) .
Y2 N91 2.617(3) .
P11 O52 1.502(3) .
P11 O51 1.505(3) .
P11 O54 1.585(3) .
P11 C53 1.817(4) .
O52 Y2 2.325(3) 2_566
C53 N88 1.486(5) .
C53 H53A 0.99 .
C53 H53B 0.99 .
O54 C55A 1.447(6) .
C55A C56A 1.493(15) .
C55A H55A 0.99 .
C55A H55B 0.99 .
C56A C57A 1.32(2) .
C56A H56A 0.99 .
C56A H56B 0.99 .
C57A C58A 1.520(14) .
C57A H57A 0.99 .
C57A H57B 0.99 .
C58A H58A 0.98 .
C58A H58B 0.98 .
C58A H58C 0.98 .
C56B C57B 1.55(2) .
C56B H56C 0.99 .
C56B H56D 0.99 .
C57B H57C 0.99 .
C57B H57D 0.99 .
P12 O62 1.487(3) .
P12 O61 1.517(3) .
P12 O64 1.605(3) .
P12 C63 1.820(4) .
C63 N91 1.490(5) .
C63 H63A 0.99 .
C63 H63B 0.99 .
O64 C65 1.450(5) .
C65 C66 1.504(6) .
C65 H65A 0.99 .
C65 H65B 0.99 .
C66 C67 1.532(8) .
C66 H66A 0.99 .
C66 H66B 0.99 .
C67 C68 1.520(8) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
P13 O72 1.482(3) .
P13 O71 1.512(3) .
P13 O74 1.597(3) .
P13 C73 1.822(4) .
C73 N94 1.495(5) .
C73 H73A 0.99 .
C73 H73B 0.99 .
O74 C75A 1.444(7) .
C75A C76A 1.518(8) .
C75A H75A 0.99 .
C75A H75B 0.99 .
C76A C77A 1.425(8) .
C76A H76A 0.99 .
C76A H76B 0.99 .
C77A C78A 1.647(12) .
C77A H77A 0.99 .
C77A H77B 0.99 .
C78A H78A 0.98 .
C78A H78B 0.98 .
C78A H78C 0.98 .
C78B H78D 0.98 .
C78B H78E 0.98 .
C78B H78F 0.98 .
N81 C82 1.343(5) .
N81 C86 1.357(5) .
C82 C83 1.388(6) .
C82 C95 1.507(6) .
C83 C84 1.379(7) .
C83 H83 0.95 .
C84 C85 1.385(7) .
C84 H84 0.95 .
C85 C86 1.388(6) .
C85 H85 0.95 .
C86 C87 1.495(6) .
C87 N88 1.487(5) .
C87 H87A 0.99 .
C87 H87B 0.99 .
N88 C89 1.492(5) .
C89 C90 1.520(6) .
C89 H89A 0.99 .
C89 H89B 0.99 .
C90 N91 1.505(5) .
C90 H90A 0.99 .
C90 H90B 0.99 .
N91 C92 1.503(5) .
C92 C93 1.511(6) .
C92 H92A 0.99 .
C92 H92B 0.99 .
C93 N94 1.495(5) .
C93 H93A 0.99 .
C93 H93B 0.99 .
N94 C95 1.485(5) .
C95 H95A 0.99 .
C95 H95B 0.99 .
OW1 HW1A 0.95(2) .
OW1 HW1B 0.945(19) .
OW2 HW2A 0.95(2) .
OW2 HW2B 0.94(2) .
OW3 HW3A 0.949(19) .
OW3 HW3B 0.936(19) .
OW4 HW4A 0.944(19) .
OW4 HW4B 0.95(2) .
OW5 HW5A 0.95(2) .
OW5 HW5B 0.97(2) .
OW6 HW6A 0.95(2) .
OW6 HW6B 0.95(2) .
OW7 HW7A 0.955(19) .
OW7 HW7B 0.96(2) .
OW9 HW9A 0.99(2) .
OW9 HW9B 0.96(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 Y1 112.4(2) . .
O4 P1 O1 Y1 -125.8(2) . .
C3 P1 O1 Y1 -13.8(3) . .
O11 Y1 O1 P1 150.0(2) . .
O21 Y1 O1 P1 -134.1(2) . .
O12 Y1 O1 P1 72.5(2) 2_557 .
N31 Y1 O1 P1 12.5(3) . .
N44 Y1 O1 P1 -140.2(2) . .
N38 Y1 O1 P1 -4.2(2) . .
N41 Y1 O1 P1 -66.3(2) . .
O2 P1 C3 N38 -92.8(3) . .
O1 P1 C3 N38 35.9(3) . .
O4 P1 C3 N38 151.5(3) . .
O2 P1 O4 C5A -173.5(4) . .
O1 P1 O4 C5A 58.3(5) . .
C3 P1 O4 C5A -52.9(5) . .
P1 O4 C5A C6A 113.6(10) . .
O4 C5A C6A C7A 55.5(19) . .
C5A C6A C7A C8A -172.4(16) . .
O12 P2 O11 Y1 110.6(2) . .
O14 P2 O11 Y1 -127.12(18) . .
C13 P2 O11 Y1 -13.7(2) . .
O1 Y1 O11 P2 151.30(19) . .
O21 Y1 O11 P2 73.53(19) . .
O12 Y1 O11 P2 -127.5(2) 2_557 .
N31 Y1 O11 P2 -58.7(2) . .
N44 Y1 O11 P2 -4.17(18) . .
N38 Y1 O11 P2 -140.0(2) . .
N41 Y1 O11 P2 27.2(3) . .
O11 P2 O12 Y1 15.9(3) . 2_557
O14 P2 O12 Y1 -109.2(2) . 2_557
C13 P2 O12 Y1 137.3(2) . 2_557
O12 P2 C13 N44 -91.8(3) . .
O11 P2 C13 N44 36.0(3) . .
O14 P2 C13 N44 153.9(3) . .
O12 P2 O14 C15 171.6(3) . .
O11 P2 O14 C15 43.3(3) . .
C13 P2 O14 C15 -70.6(3) . .
P2 O14 C15 C16 127.4(3) . .
O14 C15 C16 C17 -169.9(4) . .
C15 C16 C17 C18 -176.9(5) . .
O22 P3 O21 Y1 -113.2(2) . .
O24 P3 O21 Y1 122.8(2) . .
C23 P3 O21 Y1 8.8(3) . .
O1 Y1 O21 P3 89.0(2) . .
O11 Y1 O21 P3 -168.3(2) . .
O12 Y1 O21 P3 148.68(18) 2_557 .
N31 Y1 O21 P3 -59.7(3) . .
N44 Y1 O21 P3 -93.6(2) . .
N38 Y1 O21 P3 28.7(2) . .
N41 Y1 O21 P3 -20.10(19) . .
O22 P3 C23 N41 148.6(3) . .
O21 P3 C23 N41 19.5(4) . .
O24 P3 C23 N41 -92.0(3) . .
O22 P3 O24 C25A 32.3(5) . .
O21 P3 O24 C25A 162.4(5) . .
C23 P3 O24 C25A -86.1(5) . .
P3 O24 C25A C26A 140.9(11) . .
O24 C25A C26A C27A 45(2) . .
C25A C26A C27A C28A 94(2) . .
O1 Y1 N31 C36 -10.0(4) . .
O11 Y1 N31 C36 -144.3(3) . .
O21 Y1 N31 C36 121.7(3) . .
O12 Y1 N31 C36 -72.9(3) 2_557 .
N44 Y1 N31 C36 157.8(3) . .
N38 Y1 N31 C36 7.3(3) . .
N41 Y1 N31 C36 82.3(3) . .
O1 Y1 N31 C32 176.8(3) . .
O11 Y1 N31 C32 42.5(3) . .
O21 Y1 N31 C32 -51.5(3) . .
O12 Y1 N31 C32 113.9(3) 2_557 .
N44 Y1 N31 C32 -15.4(3) . .
N38 Y1 N31 C32 -165.9(3) . .
N41 Y1 N31 C32 -90.9(3) . .
C36 N31 C32 C33 0.5(6) . .
Y1 N31 C32 C33 173.9(3) . .
C36 N31 C32 C45 -179.5(4) . .
Y1 N31 C32 C45 -6.1(5) . .
N31 C32 C33 C34 -1.8(7) . .
C45 C32 C33 C34 178.2(4) . .
C32 C33 C34 C35 1.8(7) . .
C33 C34 C35 C36 -0.5(7) . .
C32 N31 C36 C35 0.9(6) . .
Y1 N31 C36 C35 -172.4(3) . .
C32 N31 C36 C37 -177.5(4) . .
Y1 N31 C36 C37 9.2(5) . .
C34 C35 C36 N31 -0.9(7) . .
C34 C35 C36 C37 177.4(4) . .
N31 C36 C37 N38 -30.8(5) . .
C35 C36 C37 N38 150.8(4) . .
P1 C3 N38 C37 -161.0(3) . .
P1 C3 N38 C39 78.0(3) . .
P1 C3 N38 Y1 -40.1(3) . .
C36 C37 N38 C3 155.6(4) . .
C36 C37 N38 C39 -84.8(4) . .
C36 C37 N38 Y1 35.0(4) . .
O1 Y1 N38 C3 26.2(2) . .
O11 Y1 N38 C3 -49.1(4) . .
O21 Y1 N38 C3 90.7(3) . .
O12 Y1 N38 C3 -61.8(3) 2_557 .
N31 Y1 N38 C3 -141.4(3) . .
N44 Y1 N38 C3 -174.8(2) . .
N41 Y1 N38 C3 140.3(3) . .
O1 Y1 N38 C37 145.8(3) . .
O11 Y1 N38 C37 70.6(4) . .
O21 Y1 N38 C37 -149.6(2) . .
O12 Y1 N38 C37 57.9(3) 2_557 .
N31 Y1 N38 C37 -21.7(2) . .
N44 Y1 N38 C37 -55.1(3) . .
N41 Y1 N38 C37 -100.0(3) . .
O1 Y1 N38 C39 -92.6(2) . .
O11 Y1 N38 C39 -167.8(2) . .
O21 Y1 N38 C39 -28.0(3) . .
O12 Y1 N38 C39 179.5(3) 2_557 .
N31 Y1 N38 C39 99.9(3) . .
N44 Y1 N38 C39 66.5(3) . .
N41 Y1 N38 C39 21.6(2) . .
C3 N38 C39 C40 -170.4(3) . .
C37 N38 C39 C40 70.3(4) . .
Y1 N38 C39 C40 -51.0(4) . .
N38 C39 C40 N41 60.9(5) . .
P3 C23 N41 C42 88.7(4) . .
P3 C23 N41 C40 -152.7(3) . .
P3 C23 N41 Y1 -33.0(4) . .
C39 C40 N41 C42 -156.8(3) . .
C39 C40 N41 C23 82.7(4) . .
C39 C40 N41 Y1 -35.8(4) . .
O1 Y1 N41 C42 -169.6(3) . .
O11 Y1 N41 C42 -47.0(3) . .
O21 Y1 N41 C42 -95.2(3) . .
O12 Y1 N41 C42 93.5(3) 2_557 .
N31 Y1 N41 C42 55.6(3) . .
N44 Y1 N41 C42 -15.1(3) . .
N38 Y1 N41 C42 127.0(3) . .
O1 Y1 N41 C23 -47.1(3) . .
O11 Y1 N41 C23 75.5(3) . .
O21 Y1 N41 C23 27.3(3) . .
O12 Y1 N41 C23 -144.0(2) 2_557 .
N31 Y1 N41 C23 178.1(3) . .
N44 Y1 N41 C23 107.4(3) . .
N38 Y1 N41 C23 -110.5(3) . .
O1 Y1 N41 C40 70.5(3) . .
O11 Y1 N41 C40 -166.9(2) . .
O21 Y1 N41 C40 144.8(3) . .
O12 Y1 N41 C40 -26.5(3) 2_557 .
N31 Y1 N41 C40 -64.3(2) . .
N44 Y1 N41 C40 -135.0(3) . .
N38 Y1 N41 C40 7.1(2) . .
C23 N41 C42 C43 -80.7(4) . .
C40 N41 C42 C43 161.4(4) . .
Y1 N41 C42 C43 40.1(4) . .
N41 C42 C43 N44 -53.6(5) . .
P2 C13 N44 C45 75.7(3) . .
P2 C13 N44 C43 -162.3(3) . .
P2 C13 N44 Y1 -39.8(3) . .
C42 C43 N44 C13 157.7(3) . .
C42 C43 N44 C45 -82.3(4) . .
C42 C43 N44 Y1 36.2(4) . .
O1 Y1 N44 C13 -50.2(4) . .
O11 Y1 N44 C13 25.7(2) . .
O21 Y1 N44 C13 -56.4(2) . .
O12 Y1 N44 C13 92.8(3) 2_557 .
N31 Y1 N44 C13 149.9(3) . .
N38 Y1 N44 C13 -176.5(2) . .
N41 Y1 N44 C13 -131.8(3) . .
O1 Y1 N44 C45 -167.2(2) . .
O11 Y1 N44 C45 -91.3(2) . .
O21 Y1 N44 C45 -173.4(3) . .
O12 Y1 N44 C45 -24.2(3) 2_557 .
N31 Y1 N44 C45 32.9(2) . .
N38 Y1 N44 C45 66.5(3) . .
N41 Y1 N44 C45 111.2(2) . .
O1 Y1 N44 C43 70.9(4) . .
O11 Y1 N44 C43 146.8(3) . .
O21 Y1 N44 C43 64.7(3) . .
O12 Y1 N44 C43 -146.1(2) 2_557 .
N31 Y1 N44 C43 -89.0(3) . .
N38 Y1 N44 C43 -55.4(3) . .
N41 Y1 N44 C43 -10.7(2) . .
C13 N44 C45 C32 -167.5(3) . .
C43 N44 C45 C32 72.1(4) . .
Y1 N44 C45 C32 -49.6(4) . .
N31 C32 C45 N44 39.8(5) . .
C33 C32 C45 N44 -140.2(4) . .
O52 P11 O51 Y2 108.79(19) . .
O54 P11 O51 Y2 -128.92(17) . .
C53 P11 O51 Y2 -15.9(2) . .
O71 Y2 O51 P11 152.71(18) . .
O61 Y2 O51 P11 74.54(18) . .
O52 Y2 O51 P11 -126.23(19) 2_566 .
N81 Y2 O51 P11 -57.4(2) . .
N94 Y2 O51 P11 -138.5(2) . .
N88 Y2 O51 P11 -2.96(17) . .
N91 Y2 O51 P11 30.2(3) . .
O51 P11 O52 Y2 18.4(3) . 2_566
O54 P11 O52 Y2 -106.8(2) . 2_566
C53 P11 O52 Y2 140.2(2) . 2_566
O52 P11 C53 N88 -89.3(3) . .
O51 P11 C53 N88 38.7(3) . .
O54 P11 C53 N88 156.7(3) . .
O52 P11 O54 C55A 150.5(4) . .
O51 P11 O54 C55A 22.2(4) . .
C53 P11 O54 C55A -91.7(4) . .
P11 O54 C55A C56A 146.3(8) . .
O54 C55A C56A C57A -38(2) . .
C55A C56A C57A C58A -169.9(12) . .
O62 P12 O61 Y2 -112.0(2) . .
O64 P12 O61 Y2 123.58(18) . .
C63 P12 O61 Y2 10.5(2) . .
O71 Y2 O61 P12 86.12(19) . .
O51 Y2 O61 P12 -172.2(2) . .
O52 Y2 O61 P12 147.32(17) 2_566 .
N81 Y2 O61 P12 -63.5(2) . .
N94 Y2 O61 P12 26.2(2) . .
N88 Y2 O61 P12 -96.61(19) . .
N91 Y2 O61 P12 -21.79(18) . .
O62 P12 C63 N91 148.2(3) . .
O61 P12 C63 N91 18.8(3) . .
O64 P12 C63 N91 -91.7(3) . .
O62 P12 O64 C65 41.2(4) . .
O61 P12 O64 C65 171.3(3) . .
C63 P12 O64 C65 -77.9(3) . .
P12 O64 C65 C66 173.9(3) . .
O64 C65 C66 C67 -71.6(6) . .
C65 C66 C67 C68 -170.8(5) . .
O72 P13 O71 Y2 117.7(2) . .
O74 P13 O71 Y2 -120.0(2) . .
C73 P13 O71 Y2 -7.7(3) . .
O51 Y2 O71 P13 142.8(2) . .
O61 Y2 O71 P13 -141.0(2) . .
O52 Y2 O71 P13 67.0(2) 2_566 .
N81 Y2 O71 P13 6.1(3) . .
N94 Y2 O71 P13 -9.4(2) . .
N88 Y2 O71 P13 -147.3(2) . .
N91 Y2 O71 P13 -72.8(2) . .
O72 P13 C73 N94 -95.8(3) . .
O71 P13 C73 N94 32.7(3) . .
O74 P13 C73 N94 148.4(3) . .
O72 P13 O74 C75A 172.4(4) . .
O71 P13 O74 C75A 43.9(4) . .
C73 P13 O74 C75A -68.0(4) . .
P13 O74 C75A C76A 123.1(4) . .
O74 C75A C76A C77A 53.6(8) . .
C75A C76A C77A C78A -169.2(7) . .
O71 Y2 N81 C82 -9.7(4) . .
O51 Y2 N81 C82 -143.0(3) . .
O61 Y2 N81 C82 123.1(3) . .
O52 Y2 N81 C82 -73.3(3) 2_566 .
N94 Y2 N81 C82 6.3(3) . .
N88 Y2 N81 C82 158.4(3) . .
N91 Y2 N81 C82 81.6(3) . .
O71 Y2 N81 C86 177.5(3) . .
O51 Y2 N81 C86 44.2(3) . .
O61 Y2 N81 C86 -49.7(3) . .
O52 Y2 N81 C86 113.9(3) 2_566 .
N94 Y2 N81 C86 -166.5(3) . .
N88 Y2 N81 C86 -14.4(3) . .
N91 Y2 N81 C86 -91.1(3) . .
C86 N81 C82 C83 -0.6(6) . .
Y2 N81 C82 C83 -173.4(3) . .
C86 N81 C82 C95 -177.6(4) . .
Y2 N81 C82 C95 9.5(5) . .
N81 C82 C83 C84 0.4(7) . .
C95 C82 C83 C84 177.3(4) . .
C82 C83 C84 C85 -0.4(7) . .
C83 C84 C85 C86 0.6(7) . .
C82 N81 C86 C85 0.8(6) . .
Y2 N81 C86 C85 173.7(3) . .
C82 N81 C86 C87 -179.7(4) . .
Y2 N81 C86 C87 -6.8(5) . .
C84 C85 C86 N81 -0.8(7) . .
C84 C85 C86 C87 179.7(4) . .
N81 C86 C87 N88 38.9(5) . .
C85 C86 C87 N88 -141.6(4) . .
P11 C53 N88 C87 75.8(3) . .
P11 C53 N88 C89 -161.3(3) . .
P11 C53 N88 Y2 -41.1(3) . .
C86 C87 N88 C53 -166.5(3) . .
C86 C87 N88 C89 72.6(4) . .
C86 C87 N88 Y2 -48.8(3) . .
O71 Y2 N88 C53 -49.8(4) . .
O51 Y2 N88 C53 25.8(2) . .
O61 Y2 N88 C53 -56.2(2) . .
O52 Y2 N88 C53 91.5(2) 2_566 .
N81 Y2 N88 C53 149.8(3) . .
N94 Y2 N88 C53 -178.3(2) . .
N91 Y2 N88 C53 -131.4(3) . .
O71 Y2 N88 C87 -167.5(2) . .
O51 Y2 N88 C87 -92.0(2) . .
O61 Y2 N88 C87 -173.9(2) . .
O52 Y2 N88 C87 -26.2(3) 2_566 .
N81 Y2 N88 C87 32.0(2) . .
N94 Y2 N88 C87 63.9(3) . .
N91 Y2 N88 C87 110.9(2) . .
O71 Y2 N88 C89 69.7(4) . .
O51 Y2 N88 C89 145.2(3) . .
O61 Y2 N88 C89 63.3(2) . .
O52 Y2 N88 C89 -149.1(2) 2_566 .
N81 Y2 N88 C89 -90.8(3) . .
N94 Y2 N88 C89 -58.9(3) . .
N91 Y2 N88 C89 -12.0(2) . .
C53 N88 C89 C90 157.0(3) . .
C87 N88 C89 C90 -82.2(4) . .
Y2 N88 C89 C90 37.7(4) . .
N88 C89 C90 N91 -54.3(5) . .
P12 C63 N91 C92 -153.8(3) . .
P12 C63 N91 C90 86.9(3) . .
P12 C63 N91 Y2 -33.8(3) . .
C89 C90 N91 C63 -81.9(4) . .
C89 C90 N91 C92 159.6(3) . .
C89 C90 N91 Y2 38.8(4) . .
O71 Y2 N91 C63 -46.3(3) . .
O51 Y2 N91 C63 74.8(3) . .
O61 Y2 N91 C63 28.7(2) . .
O52 Y2 N91 C63 -142.4(2) 2_566 .
N81 Y2 N91 C63 178.0(3) . .
N94 Y2 N91 C63 -110.9(3) . .
N88 Y2 N91 C63 108.4(3) . .
O71 Y2 N91 C92 71.8(3) . .
O51 Y2 N91 C92 -167.1(2) . .
O61 Y2 N91 C92 146.8(3) . .
O52 Y2 N91 C92 -24.3(3) 2_566 .
N81 Y2 N91 C92 -63.8(3) . .
N94 Y2 N91 C92 7.2(2) . .
N88 Y2 N91 C92 -133.5(3) . .
O71 Y2 N91 C90 -168.2(2) . .
O51 Y2 N91 C90 -47.1(3) . .
O61 Y2 N91 C90 -93.3(3) . .
O52 Y2 N91 C90 95.7(3) 2_566 .
N81 Y2 N91 C90 56.1(2) . .
N94 Y2 N91 C90 127.2(3) . .
N88 Y2 N91 C90 -13.5(2) . .
C63 N91 C92 C93 82.5(4) . .
C90 N91 C92 C93 -156.7(3) . .
Y2 N91 C92 C93 -36.6(4) . .
N91 C92 C93 N94 62.5(5) . .
P13 C73 N94 C95 -162.0(3) . .
P13 C73 N94 C93 76.9(4) . .
P13 C73 N94 Y2 -40.1(3) . .
C92 C93 N94 C95 70.0(4) . .
C92 C93 N94 C73 -170.6(3) . .
C92 C93 N94 Y2 -52.1(4) . .
O71 Y2 N94 C95 148.0(3) . .
O51 Y2 N94 C95 72.4(3) . .
O61 Y2 N94 C95 -148.1(2) . .
O52 Y2 N94 C95 60.1(2) 2_566 .
N81 Y2 N94 C95 -20.6(2) . .
N88 Y2 N94 C95 -52.2(3) . .
N91 Y2 N94 C95 -99.5(3) . .
O71 Y2 N94 C73 28.0(2) . .
O51 Y2 N94 C73 -47.5(4) . .
O61 Y2 N94 C73 92.0(3) . .
O52 Y2 N94 C73 -59.9(2) 2_566 .
N81 Y2 N94 C73 -140.6(3) . .
N88 Y2 N94 C73 -172.2(2) . .
N91 Y2 N94 C73 140.5(3) . .
O71 Y2 N94 C93 -90.2(3) . .
O51 Y2 N94 C93 -165.8(2) . .
O61 Y2 N94 C93 -26.3(3) . .
O52 Y2 N94 C93 -178.1(3) 2_566 .
N81 Y2 N94 C93 101.2(3) . .
N88 Y2 N94 C93 69.6(3) . .
N91 Y2 N94 C93 22.2(2) . .
C73 N94 C95 C82 154.4(3) . .
C93 N94 C95 C82 -85.8(4) . .
Y2 N94 C95 C82 33.6(4) . .
N81 C82 C95 N94 -29.7(5) . .
C83 C82 C95 N94 153.2(4) . .
