#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:20:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178560 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/68/4066891.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_4066891
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
'Fish, Brian M.'
'Howe, Laurie A.'
_publ_section_title
;
 Fragmentation of an N-Substituted One-Coordinate Phosphorus
 (Phosphaalkyne): Plausible Generation of Monovalent Phosphorus
 Species†
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4154
_journal_paper_doi               10.1021/om100691g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C128 H220 Cs2 N4 O26 P6'
_chemical_formula_weight         2682.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                92.847(7)
_cell_angle_beta                 91.262(7)
_cell_angle_gamma                103.893(7)
_cell_formula_units_Z            2
_cell_length_a                   14.607(4)
_cell_length_b                   21.454(6)
_cell_length_c                   23.662(7)
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.28
_cell_volume                     7185(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2161
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            35862
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg.block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.087
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1496
_refine_ls_number_reflns         35875
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.190
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                15194
_reflns_number_total             35875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100691g_si_001.cif
_cod_data_source_block           08138
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066891
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
Cs1 Cs -0.12831(4) -0.05389(3) -0.43305(3) 0.03579(18) Uani 1 1 d . . 2
P1 P -0.02450(15) -0.21544(11) -0.46267(11) 0.0325(6) Uani 1 1 d . A 1
N1 N -0.2099(5) -0.2655(3) -0.4987(3) 0.0313(18) Uani 1 1 d . A 1
C1 C -0.1279(5) -0.2175(4) -0.5043(3) 0.027(2) Uani 1 1 d . A 1
Cs2 Cs -0.13748(4) -0.06135(3) -0.06827(3) 0.03736(18) Uani 1 1 d . . 2
P2 P -0.13297(16) -0.15958(11) -0.55266(11) 0.0324(6) Uani 1 1 d . A 1
N2 N 0.1466(4) -0.1359(3) -0.4719(3) 0.0291(17) Uani 1 1 d . A 1
C2 C 0.0498(5) -0.1503(4) -0.4920(4) 0.027(2) Uani 1 1 d . A 1
P3 P 0.01011(15) -0.10463(11) -0.54259(11) 0.0331(6) Uani 1 1 d . A 1
C3 C -0.2049(5) -0.3255(4) -0.4724(4) 0.033(2) Uani 1 1 d . A 1
C4 C -0.1712(6) -0.3731(4) -0.5036(4) 0.033(2) Uani 1 1 d . A 1
C5 C -0.1570(6) -0.4250(4) -0.4733(5) 0.050(3) Uani 1 1 d . A 1
H5A H -0.1354 -0.4571 -0.4929 0.060 Uiso 1 1 calc R A 1
C6 C -0.1735(6) -0.4313(4) -0.4148(4) 0.039(2) Uani 1 1 d . A 1
C7 C -0.2135(6) -0.3854(4) -0.3886(4) 0.037(2) Uani 1 1 d . A 1
H7A H -0.2303 -0.3904 -0.3511 0.044 Uiso 1 1 calc R A 1
C8 C -0.2297(6) -0.3329(4) -0.4147(4) 0.032(2) Uani 1 1 d . A 1
C9 C -0.1520(6) -0.3758(4) -0.5670(4) 0.036(2) Uani 1 1 d . A 1
C10 C -0.2112(8) -0.3407(6) -0.6041(4) 0.065(3) Uani 1 1 d . A 1
H10U H -0.1999 -0.2965 -0.5908 0.098 Uiso 1 1 calc R A 1
H10V H -0.2770 -0.3610 -0.6017 0.098 Uiso 1 1 calc R A 1
H10W H -0.1932 -0.3432 -0.6428 0.098 Uiso 1 1 calc R A 1
C11 C -0.0453(7) -0.3451(6) -0.5767(5) 0.074(4) Uani 1 1 d . A 1
H11U H -0.0289 -0.3016 -0.5610 0.110 Uiso 1 1 calc R A 1
H11V H -0.0344 -0.3455 -0.6166 0.110 Uiso 1 1 calc R A 1
H11W H -0.0072 -0.3695 -0.5585 0.110 Uiso 1 1 calc R A 1
C12 C -0.1776(7) -0.4452(5) -0.5929(5) 0.060(3) Uani 1 1 d . A 1
H12Y H -0.1435 -0.4707 -0.5726 0.090 Uiso 1 1 calc R A 1
H12Z H -0.1611 -0.4453 -0.6319 0.090 Uiso 1 1 calc R A 1
H13A H -0.2442 -0.4630 -0.5903 0.090 Uiso 1 1 calc R A 1
C13 C -0.1534(7) -0.4882(5) -0.3866(4) 0.045(3) Uani 1 1 d . A 1
C14 C -0.0509(8) -0.4923(6) -0.3959(5) 0.079(4) Uani 1 1 d . A 1
H14A H -0.0403 -0.4948 -0.4357 0.119 Uiso 1 1 calc R A 1
H14B H -0.0402 -0.5299 -0.3792 0.119 Uiso 1 1 calc R A 1
H14C H -0.0083 -0.4547 -0.3785 0.119 Uiso 1 1 calc R A 1
C15 C -0.2174(9) -0.5498(5) -0.4106(6) 0.085(4) Uani 1 1 d . A 1
H15A H -0.2114 -0.5531 -0.4509 0.127 Uiso 1 1 calc R A 1
H15B H -0.2816 -0.5502 -0.4022 0.127 Uiso 1 1 calc R A 1
H15C H -0.2003 -0.5856 -0.3941 0.127 Uiso 1 1 calc R A 1
C16 C -0.1647(8) -0.4841(6) -0.3208(5) 0.069(4) Uani 1 1 d . A 1
H16A H -0.2280 -0.4817 -0.3128 0.103 Uiso 1 1 calc R A 1
H16B H -0.1210 -0.4465 -0.3044 0.103 Uiso 1 1 calc R A 1
H16C H -0.1522 -0.5217 -0.3050 0.103 Uiso 1 1 calc R A 1
C17 C -0.2849(6) -0.2865(5) -0.3831(4) 0.041(2) Uani 1 1 d . A 1
C18 C -0.3024(8) -0.3070(5) -0.3208(4) 0.067(3) Uani 1 1 d . A 1
H18A H -0.3356 -0.2790 -0.3016 0.100 Uiso 1 1 calc R A 1
H18B H -0.2429 -0.3038 -0.3014 0.100 Uiso 1 1 calc R A 1
H18C H -0.3394 -0.3505 -0.3213 0.100 Uiso 1 1 calc R A 1
C19 C -0.3786(6) -0.2905(5) -0.4128(5) 0.055(3) Uani 1 1 d . A 1
H19A H -0.3685 -0.2776 -0.4508 0.083 Uiso 1 1 calc R A 1
H19B H -0.4109 -0.2626 -0.3929 0.083 Uiso 1 1 calc R A 1
H19C H -0.4161 -0.3340 -0.4134 0.083 Uiso 1 1 calc R A 1
C20 C -0.2261(7) -0.2174(4) -0.3774(4) 0.052(3) Uani 1 1 d . A 1
H20A H -0.2129 -0.2017 -0.4144 0.078 Uiso 1 1 calc R A 1
H20B H -0.1678 -0.2159 -0.3572 0.078 Uiso 1 1 calc R A 1
H20C H -0.2604 -0.1911 -0.3570 0.078 Uiso 1 1 calc R A 1
C21 C 0.2157(6) -0.0830(4) -0.4929(4) 0.028(2) Uani 1 1 d . A 1
C22 C 0.2564(5) -0.0871(4) -0.5465(4) 0.030(2) Uani 1 1 d . A 1
C23 C 0.3179(6) -0.0324(4) -0.5633(4) 0.037(2) Uani 1 1 d . A 1
H23A H 0.3416 -0.0339 -0.5994 0.045 Uiso 1 1 calc R A 1
C24 C 0.3469(5) 0.0245(4) -0.5308(4) 0.028(2) Uani 1 1 d . A 1
C25 C 0.3121(5) 0.0257(4) -0.4744(4) 0.030(2) Uani 1 1 d . A 1
H25A H 0.3325 0.0625 -0.4506 0.035 Uiso 1 1 calc R A 1
C26 C 0.2480(5) -0.0276(4) -0.4549(4) 0.028(2) Uani 1 1 d . A 1
C27 C 0.2423(6) -0.1469(4) -0.5878(4) 0.036(2) Uani 1 1 d . A 1
C28 C 0.3424(6) -0.1607(5) -0.5947(4) 0.049(3) Uani 1 1 d . A 1
H28A H 0.3859 -0.1227 -0.6061 0.074 Uiso 1 1 calc R A 1
H28B H 0.3385 -0.1950 -0.6230 0.074 Uiso 1 1 calc R A 1
H28C H 0.3642 -0.1729 -0.5592 0.074 Uiso 1 1 calc R A 1
C29 C 0.1764(7) -0.2116(5) -0.5706(4) 0.051(3) Uani 1 1 d . A 1
H29A H 0.1134 -0.2064 -0.5666 0.076 Uiso 1 1 calc R A 1
H29B H 0.1991 -0.2234 -0.5352 0.076 Uiso 1 1 calc R A 1
H29C H 0.1763 -0.2448 -0.5993 0.076 Uiso 1 1 calc R A 1
C30 C 0.2086(6) -0.1315(5) -0.6461(4) 0.049(3) Uani 1 1 d . A 1
H30A H 0.1473 -0.1228 -0.6434 0.073 Uiso 1 1 calc R A 1
H30B H 0.2050 -0.1676 -0.6724 0.073 Uiso 1 1 calc R A 1
H30C H 0.2523 -0.0945 -0.6591 0.073 Uiso 1 1 calc R A 1
C31 C 0.4196(6) 0.0821(4) -0.5516(4) 0.032(2) Uani 1 1 d . A 1
C32 C 0.5133(6) 0.0637(5) -0.5570(5) 0.050(3) Uani 1 1 d . A 1
H32A H 0.5046 0.0250 -0.5807 0.074 Uiso 1 1 calc R A 1
H32B H 0.5366 0.0567 -0.5201 0.074 Uiso 1 1 calc R A 1
H32C H 0.5579 0.0978 -0.5734 0.074 Uiso 1 1 calc R A 1
C33 C 0.4319(6) 0.1453(4) -0.5137(5) 0.052(3) Uani 1 1 d . A 1
H33A H 0.4512 0.1383 -0.4760 0.078 Uiso 1 1 calc R A 1
H33B H 0.3730 0.1577 -0.5128 0.078 Uiso 1 1 calc R A 1
H33C H 0.4790 0.1788 -0.5291 0.078 Uiso 1 1 calc R A 1
C34 C 0.3888(6) 0.0977(5) -0.6109(4) 0.055(3) Uani 1 1 d . A 1
H34A H 0.3809 0.0604 -0.6363 0.083 Uiso 1 1 calc R A 1
H34B H 0.4363 0.1322 -0.6247 0.083 Uiso 1 1 calc R A 1
H34C H 0.3302 0.1104 -0.6087 0.083 Uiso 1 1 calc R A 1
C35 C 0.2189(5) -0.0219(5) -0.3927(4) 0.033(2) Uani 1 1 d . A 1
C36 C 0.2472(7) -0.0774(5) -0.3594(4) 0.048(3) Uani 1 1 d . A 1
H36A H 0.3140 -0.0730 -0.3610 0.072 Uiso 1 1 calc R A 1
H36B H 0.2146 -0.1185 -0.3765 0.072 Uiso 1 1 calc R A 1
H36C H 0.2300 -0.0743 -0.3207 0.072 Uiso 1 1 calc R A 1
C37 C 0.1124(6) -0.0282(5) -0.3896(4) 0.043(3) Uani 1 1 d . A 1
H37A H 0.0957 0.0058 -0.4093 0.065 Uiso 1 1 calc R A 1
H37B H 0.0957 -0.0253 -0.3507 0.065 Uiso 1 1 calc R A 1
H37C H 0.0791 -0.0690 -0.4069 0.065 Uiso 1 1 calc R A 1
C38 C 0.2702(6) 0.0428(5) -0.3618(4) 0.042(3) Uani 1 1 d . A 1
H38A H 0.2547 0.0776 -0.3807 0.062 Uiso 1 1 calc R A 1
H38B H 0.3371 0.0471 -0.3621 0.062 Uiso 1 1 calc R A 1
H38C H 0.2506 0.0437 -0.3234 0.062 Uiso 1 1 calc R A 1
P41 P 0.03705(15) 0.22082(12) 0.04029(11) 0.0340(6) Uani 1 1 d . B 1
N41 N -0.1364(4) 0.1408(3) 0.0291(3) 0.0326(18) Uani 1 1 d . B 1
C41 C -0.0447(5) 0.1505(4) 0.0102(4) 0.032(2) Uani 1 1 d . B 1
P42 P -0.01008(15) 0.10009(12) -0.04163(10) 0.0331(6) Uani 1 1 d . B 1
N42 N 0.2177(5) 0.2673(3) 0.0040(3) 0.0315(18) Uani 1 1 d . B 1
C42 C 0.1359(6) 0.2171(4) -0.0021(4) 0.032(2) Uani 1 1 d . B 1
P43 P 0.13209(15) 0.15246(12) -0.05018(11) 0.0333(6) Uani 1 1 d . B 1
C43 C -0.2097(6) 0.0871(5) 0.0085(4) 0.034(2) Uani 1 1 d . B 1
C44 C -0.2547(6) 0.0854(4) -0.0448(4) 0.033(2) Uani 1 1 d . B 1
C45 C -0.3229(6) 0.0284(4) -0.0618(4) 0.034(2) Uani 1 1 d . B 1
H45A H -0.3528 0.0268 -0.0971 0.040 Uiso 1 1 calc R B 1
C46 C -0.3493(5) -0.0258(4) -0.0300(4) 0.033(2) Uani 1 1 d . B 1
C47 C -0.3064(5) -0.0199(4) 0.0230(4) 0.034(2) Uani 1 1 d . B 1
H47A H -0.3236 -0.0542 0.0463 0.041 Uiso 1 1 calc R B 1
C48 C -0.2384(5) 0.0345(4) 0.0441(4) 0.026(2) Uani 1 1 d . B 1
C49 C -0.2469(6) 0.1396(5) -0.0860(4) 0.042(3) Uani 1 1 d . B 1
C50 C -0.1776(7) 0.2039(4) -0.0695(5) 0.055(3) Uani 1 1 d . B 1
H50A H -0.1148 0.1976 -0.0662 0.083 Uiso 1 1 calc R B 1
H50B H -0.1944 0.2207 -0.0339 0.083 Uiso 1 1 calc R B 1
H50C H -0.1800 0.2337 -0.0981 0.083 Uiso 1 1 calc R B 1
C51 C -0.3467(7) 0.1563(5) -0.0912(5) 0.059(3) Uani 1 1 d . B 1
H51A H -0.3942 0.1179 -0.1018 0.088 Uiso 1 1 calc R B 1
H51B H -0.3450 0.1871 -0.1195 0.088 Uiso 1 1 calc R B 1
H51C H -0.3611 0.1741 -0.0554 0.088 Uiso 1 1 calc R B 1
C52 C -0.2215(7) 0.1168(5) -0.1451(4) 0.058(3) Uani 1 1 d . B 1
H52A H -0.1612 0.1064 -0.1427 0.087 Uiso 1 1 calc R B 1
H52B H -0.2188 0.1505 -0.1707 0.087 Uiso 1 1 calc R B 1
H52C H -0.2687 0.0794 -0.1586 0.087 Uiso 1 1 calc R B 1
C53 C -0.4244(6) -0.0840(5) -0.0517(4) 0.041(3) Uani 1 1 d . B 1
C54 C -0.5210(6) -0.0699(6) -0.0555(5) 0.071(4) Uani 1 1 d . B 1
H54A H -0.5374 -0.0559 -0.0187 0.107 Uiso 1 1 calc R B 1
H54B H -0.5668 -0.1081 -0.0689 0.107 Uiso 1 1 calc R B 1
H54C H -0.5200 -0.0366 -0.0813 0.107 Uiso 1 1 calc R B 1
C55 C -0.4048(8) -0.1069(6) -0.1110(5) 0.087(5) Uani 1 1 d . B 1
H55A H -0.3445 -0.1173 -0.1108 0.131 Uiso 1 1 calc R B 1
H55B H -0.4046 -0.0735 -0.1366 0.131 Uiso 1 1 calc R B 1
H55C H -0.4530 -0.1444 -0.1231 0.131 Uiso 1 1 calc R B 1
C56 C -0.4309(9) -0.1394(5) -0.0158(5) 0.087(5) Uani 1 1 d . B 1
H56A H -0.4440 -0.1273 0.0223 0.131 Uiso 1 1 calc R B 1
H56B H -0.3723 -0.1522 -0.0159 0.131 Uiso 1 1 calc R B 1
H56C H -0.4808 -0.1747 -0.0304 0.131 Uiso 1 1 calc R B 1
C57 C -0.2034(6) 0.0390(4) 0.1068(4) 0.032(2) Uani 1 1 d . B 1
C58 C -0.2489(6) -0.0226(5) 0.1363(4) 0.043(3) Uani 1 1 d . B 1
H58A H -0.3163 -0.0288 0.1350 0.065 Uiso 1 1 calc R B 1
H58B H -0.2263 -0.0187 0.1750 0.065 Uiso 1 1 calc R B 1
H58C H -0.2326 -0.0588 0.1173 0.065 Uiso 1 1 calc R B 1
C59 C -0.0972(6) 0.0444(5) 0.1110(4) 0.047(3) Uani 1 1 d . B 1
H59A H -0.0646 0.0822 0.0930 0.071 Uiso 1 1 calc R B 1
H59B H -0.0835 0.0070 0.0924 0.071 Uiso 1 1 calc R B 1
H59C H -0.0768 0.0474 0.1501 0.071 Uiso 1 1 calc R B 1
C60 C -0.2301(6) 0.0953(5) 0.1396(4) 0.051(3) Uani 1 1 d . B 1
H60A H -0.2025 0.1347 0.1224 0.077 Uiso 1 1 calc R B 1
H60B H -0.2071 0.0978 0.1782 0.077 Uiso 1 1 calc R B 1
H60C H -0.2975 0.0887 0.1388 0.077 Uiso 1 1 calc R B 1
C61 C 0.2135(6) 0.3301(5) 0.0267(4) 0.035(2) Uani 1 1 d . B 1
C62 C 0.1740(6) 0.3715(5) -0.0055(4) 0.035(2) Uani 1 1 d . B 1
C63 C 0.1591(7) 0.4270(5) 0.0236(5) 0.052(3) Uani 1 1 d . B 1
H63A H 0.1297 0.4537 0.0039 0.063 Uiso 1 1 calc R B 1
C64 C 0.1862(7) 0.4443(5) 0.0812(5) 0.046(3) Uani 1 1 d . B 1
C65 C 0.2337(7) 0.4050(5) 0.1071(4) 0.048(3) Uani 1 1 d . B 1
H65A H 0.2566 0.4170 0.1441 0.057 Uiso 1 1 calc R B 1
C66 C 0.2506(6) 0.3481(4) 0.0824(4) 0.035(2) Uani 1 1 d . B 1
C67 C 0.1463(6) 0.3626(5) -0.0674(4) 0.042(3) Uani 1 1 d . B 1
C68 C 0.2121(8) 0.3291(6) -0.1026(4) 0.064(3) Uani 1 1 d . B 1
H68A H 0.2092 0.2873 -0.0889 0.096 Uiso 1 1 calc R B 1
H68B H 0.2758 0.3547 -0.0988 0.096 Uiso 1 1 calc R B 1
H68C H 0.1917 0.3247 -0.1417 0.096 Uiso 1 1 calc R B 1
C69 C 0.0455(7) 0.3258(6) -0.0793(4) 0.068(4) Uani 1 1 d . B 1
H69A H 0.0043 0.3456 -0.0575 0.101 Uiso 1 1 calc R B 1
H69B H 0.0381 0.2822 -0.0690 0.101 Uiso 1 1 calc R B 1
H69C H 0.0300 0.3263 -0.1189 0.101 Uiso 1 1 calc R B 1
C70 C 0.1583(8) 0.4275(5) -0.0944(5) 0.072(4) Uani 1 1 d . B 1
H70A H 0.1198 0.4520 -0.0755 0.109 Uiso 1 1 calc R B 1
H70B H 0.1393 0.4203 -0.1337 0.109 Uiso 1 1 calc R B 1
H70C H 0.2232 0.4507 -0.0908 0.109 Uiso 1 1 calc R B 1
C71 C 0.1668(9) 0.5046(6) 0.1102(5) 0.065(3) Uani 1 1 d . B 1
C72 C 0.0863(15) 0.5226(11) 0.0872(9) 0.223(14) Uani 1 1 d . B 1
H72A H 0.0788 0.5610 0.1072 0.334 Uiso 1 1 calc R B 1
H72B H 0.0311 0.4885 0.0912 0.334 Uiso 1 1 calc R B 1
H72C H 0.0950 0.5303 0.0479 0.334 Uiso 1 1 calc R B 1
C73 C 0.2521(11) 0.5576(7) 0.1053(9) 0.184(11) Uani 1 1 d . B 1
H73A H 0.2421 0.5964 0.1232 0.277 Uiso 1 1 calc R B 1
H73B H 0.2643 0.5640 0.0660 0.277 Uiso 1 1 calc R B 1
H73C H 0.3052 0.5468 0.1234 0.277 Uiso 1 1 calc R B 1
C74 C 0.1561(17) 0.4965(9) 0.1718(7) 0.208(12) Uani 1 1 d . B 1
H74A H 0.1444 0.5349 0.1897 0.312 Uiso 1 1 calc R B 1
H74B H 0.2129 0.4887 0.1879 0.312 Uiso 1 1 calc R B 1
H74C H 0.1040 0.4607 0.1776 0.312 Uiso 1 1 calc R B 1
C75 C 0.3120(6) 0.3109(5) 0.1150(4) 0.044(3) Uani 1 1 d . B 1
C76 C 0.2564(7) 0.2429(5) 0.1289(5) 0.065(3) Uani 1 1 d . B 1
H76A H 0.2320 0.2186 0.0945 0.098 Uiso 1 1 calc R B 1
H76B H 0.2051 0.2464 0.1526 0.098 Uiso 1 1 calc R B 1
H76C H 0.2975 0.2217 0.1484 0.098 Uiso 1 1 calc R B 1
C77 C 0.3987(6) 0.3069(5) 0.0806(5) 0.057(3) Uani 1 1 d . B 1
H77A H 0.3783 0.2854 0.0444 0.086 Uiso 1 1 calc R B 1
H77B H 0.4360 0.2833 0.1006 0.086 Uiso 1 1 calc R B 1
H77C H 0.4358 0.3495 0.0754 0.086 Uiso 1 1 calc R B 1
C78 C 0.3492(8) 0.3471(5) 0.1736(5) 0.067(4) Uani 1 1 d . B 1
H78A H 0.3847 0.3899 0.1675 0.101 Uiso 1 1 calc R B 1
H78B H 0.3891 0.3243 0.1925 0.101 Uiso 1 1 calc R B 1
H78C H 0.2967 0.3490 0.1967 0.101 Uiso 1 1 calc R B 1
O80 O -0.4802(6) -0.2746(5) 0.1768(4) 0.098(3) Uani 1 1 d D C 1
C80 C -0.3828(9) -0.2409(7) 0.1733(6) 0.110(5) Uani 1 1 d D C 1
H80A H -0.3432 -0.2712 0.1752 0.132 Uiso 1 1 calc R C 1
H80B H -0.3653 -0.2098 0.2052 0.132 Uiso 1 1 calc R C 1
O81 O -0.3897(5) -0.2535(4) 0.0748(3) 0.064(2) Uani 1 1 d D C 1
C81 C -0.3667(8) -0.2080(6) 0.1211(5) 0.086(5) Uani 1 1 d D C 1
H81A H -0.4055 -0.1772 0.1192 0.103 Uiso 1 1 calc R C 1
H81B H -0.3011 -0.1848 0.1200 0.103 Uiso 1 1 calc R C 1
O82 O 0.4615(8) -0.0492(5) 0.3025(4) 0.122(4) Uani 1 1 d D D 1
C82 C -0.4851(8) -0.2872(6) 0.0757(6) 0.081(4) Uani 1 1 d D C 1
H82A H -0.4995 -0.3191 0.0442 0.097 Uiso 1 1 calc R C 1
H82B H -0.5252 -0.2576 0.0715 0.097 Uiso 1 1 calc R C 1
O83 O 0.5100(7) -0.0623(5) 0.1914(4) 0.117(4) Uani 1 1 d D D 1
C83 C -0.5038(10) -0.3183(6) 0.1279(7) 0.111(6) Uani 1 1 d D C 1
H83A H -0.4679 -0.3508 0.1299 0.133 Uiso 1 1 calc R C 1
H83B H -0.5702 -0.3399 0.1282 0.133 Uiso 1 1 calc R C 1
O84 O 0.0718(9) 0.2185(4) -0.2403(5) 0.138(4) Uani 1 1 d D E 1
C84 C 0.4799(11) 0.0011(5) 0.2650(8) 0.145(8) Uani 1 1 d D D 1
H84A H 0.4227 0.0012 0.2435 0.174 Uiso 1 1 calc R D 1
H84B H 0.5004 0.0420 0.2864 0.174 Uiso 1 1 calc R D 1
O85 O 0.0757(8) 0.0894(4) -0.2526(5) 0.116(3) Uani 1 1 d D E 1
C85 C 0.5503(9) -0.0071(6) 0.2280(5) 0.106(5) Uani 1 1 d D D 1
H85A H 0.6047 -0.0136 0.2490 0.127 Uiso 1 1 calc R D 1
H85B H 0.5704 0.0306 0.2061 0.127 Uiso 1 1 calc R D 1
O86 O -0.1241(7) -0.0567(5) -0.3060(3) 0.100(3) Uani 1 1 d . F 1
C86 C 0.5001(12) -0.1131(6) 0.2282(6) 0.134(7) Uani 1 1 d D D 1
H86A H 0.5590 -0.1105 0.2489 0.161 Uiso 1 1 calc R D 1
H86B H 0.4821 -0.1543 0.2069 0.161 Uiso 1 1 calc R D 1
O87 O -0.1687(6) -0.0837(4) -0.1947(3) 0.082(3) Uani 1 1 d . F 1
C87 C 0.4280(10) -0.1060(5) 0.2661(6) 0.114(6) Uani 1 1 d D D 1
H87A H 0.3721 -0.1027 0.2447 0.137 Uiso 1 1 calc R D 1
H87B H 0.4112 -0.1434 0.2886 0.137 Uiso 1 1 calc R D 1
O88 O -0.3852(4) -0.2654(4) -0.5738(3) 0.058(2) Uani 1 1 d . G 1
C88 C 0.0732(13) 0.1917(7) -0.2926(5) 0.122(6) Uani 1 1 d D E 1
H88A H 0.1177 0.2215 -0.3143 0.147 Uiso 1 1 calc R E 1
H88B H 0.0112 0.1862 -0.3106 0.147 Uiso 1 1 calc R E 1
O89 O -0.5326(6) -0.2781(5) -0.6552(4) 0.081(3) Uani 1 1 d . G 1
C89 C 0.0973(15) 0.1317(8) -0.2961(6) 0.158(8) Uani 1 1 d D E 1
H89A H 0.0677 0.1089 -0.3307 0.190 Uiso 1 1 calc R E 1
H89B H 0.1650 0.1404 -0.3008 0.190 Uiso 1 1 calc R E 1
O90 O 0.2523(7) 0.6191(6) -0.0597(6) 0.139(5) Uani 1 1 d . H 1
C90 C 0.0755(12) 0.1176(6) -0.2009(5) 0.108(6) Uani 1 1 d D E 1
H90A H 0.1374 0.1223 -0.1831 0.129 Uiso 1 1 calc R E 1
H90B H 0.0307 0.0885 -0.1788 0.129 Uiso 1 1 calc R E 1
O91 O 0.2004(6) 0.7338(4) -0.0743(3) 0.073(2) Uani 1 1 d . H 1
C91 C 0.0534(12) 0.1782(7) -0.1972(5) 0.116(6) Uani 1 1 d D E 1
H91A H -0.0136 0.1706 -0.1906 0.140 Uiso 1 1 calc R E 1
H91B H 0.0862 0.2014 -0.1635 0.140 Uiso 1 1 calc R E 1
O92 O 0.2320(6) 0.7512(4) 0.2327(4) 0.099(3) Uani 1 1 d . I 1
C92 C -0.1722(10) -0.0163(6) -0.2697(6) 0.093(4) Uani 1 1 d . F 1
H92A H -0.1257 0.0185 -0.2501 0.111 Uiso 1 1 calc R F 1
H92B H -0.2133 0.0022 -0.2929 0.111 Uiso 1 1 calc R F 1
O93 O 0.1496(6) 0.6314(4) 0.2721(4) 0.100(3) Uani 1 1 d . I 1
C93 C -0.2262(9) -0.0565(7) -0.2294(6) 0.085(4) Uani 1 1 d . F 1
H93A H -0.2591 -0.0312 -0.2060 0.102 Uiso 1 1 calc R F 1
H93B H -0.2732 -0.0906 -0.2495 0.102 Uiso 1 1 calc R F 1
O94 O 0.4092(7) -0.2281(6) 0.8049(4) 0.117(4) Uani 1 1 d . J 1
C94 C -0.1187(9) -0.1227(6) -0.2278(5) 0.077(4) Uani 1 1 d . F 1
H94A H -0.1629 -0.1588 -0.2473 0.093 Uiso 1 1 calc R F 1
H94B H -0.0768 -0.1393 -0.2034 0.093 Uiso 1 1 calc R F 1
O95 O 0.4220(7) -0.1865(6) 0.6984(4) 0.131(4) Uani 1 1 d . J 1
C95 C -0.0647(9) -0.0812(6) -0.2685(5) 0.082(4) Uani 1 1 d . F 1
H95A H -0.0209 -0.0455 -0.2482 0.099 Uiso 1 1 calc R F 1
H95B H -0.0281 -0.1053 -0.2905 0.099 Uiso 1 1 calc R F 1
O96 O -0.2170(6) 0.2593(4) 0.4270(3) 0.073(2) Uani 1 1 d . K 1
C96 C -0.4677(9) -0.3167(7) -0.5774(6) 0.096(5) Uani 1 1 d . G 1
H96A H -0.4543 -0.3524 -0.5997 0.115 Uiso 1 1 calc R G 1
H96B H -0.4816 -0.3310 -0.5395 0.115 Uiso 1 1 calc R G 1
O97 O -0.2718(7) 0.3774(5) 0.4355(5) 0.114(4) Uani 1 1 d . K 1
C97 C -0.5481(9) -0.3024(7) -0.6009(7) 0.096(5) Uani 1 1 d . G 1
H97A H -0.5674 -0.2708 -0.5760 0.115 Uiso 1 1 calc R G 1
H97B H -0.5991 -0.3410 -0.6036 0.115 Uiso 1 1 calc R G 1
O98 O -0.0820(8) 0.2106(5) 0.2450(5) 0.133(4) Uani 1 1 d . L 1
C98 C -0.4495(9) -0.2269(8) -0.6539(7) 0.103(5) Uani 1 1 d . G 1
H98A H -0.4347 -0.2162 -0.6925 0.124 Uiso 1 1 calc R G 1
H98B H -0.4629 -0.1894 -0.6345 0.124 Uiso 1 1 calc R G 1
O99 O 0.0462(7) 0.3278(6) 0.2605(6) 0.136(4) Uani 1 1 d . L 1
C99 C -0.3729(8) -0.2394(7) -0.6286(5) 0.075(4) Uani 1 1 d . G 1
H99A H -0.3239 -0.1998 -0.6250 0.089 Uiso 1 1 calc R G 1
H99B H -0.3503 -0.2694 -0.6534 0.089 Uiso 1 1 calc R G 1
O100 O -0.196(2) 0.5172(10) 0.2281(11) 0.328(18) Uani 1 1 d D M 1
C100 C 0.3135(13) 0.6784(12) -0.0609(17) 0.36(3) Uani 1 1 d . H 1
H10A H 0.3415 0.6879 -0.0230 0.426 Uiso 1 1 calc R H 1
H10B H 0.3638 0.6723 -0.0851 0.426 Uiso 1 1 calc R H 1
O101 O -0.1988(11) 0.3918(5) 0.2423(7) 0.173(6) Uani 1 1 d D M 1
C101 C 0.2948(10) 0.7275(7) -0.0747(8) 0.111(6) Uani 1 1 d . H 1
H10C H 0.3166 0.7347 -0.1128 0.134 Uiso 1 1 calc R H 1
H10D H 0.3324 0.7623 -0.0503 0.134 Uiso 1 1 calc R H 1
O102 O -0.4923(6) -0.4413(4) 0.5301(5) 0.103(3) Uani 1 1 d . N 1
C102 C 0.1417(10) 0.6764(7) -0.0765(12) 0.191(13) Uani 1 1 d . H 1
H10E H 0.0837 0.6819 -0.0601 0.230 Uiso 1 1 calc R H 1
H10F H 0.1271 0.6641 -0.1163 0.230 Uiso 1 1 calc R H 1
O103 O -0.5223(8) -0.4453(5) 0.0234(6) 0.135(5) Uani 1 1 d . . 1
C103 C 0.1607(10) 0.6281(10) -0.0543(12) 0.223(15) Uani 1 1 d . H 1
H10G H 0.1166 0.5898 -0.0705 0.267 Uiso 1 1 calc R H 1
H10H H 0.1487 0.6312 -0.0142 0.267 Uiso 1 1 calc R H 1
O104 O -0.5515(14) 0.5593(8) 0.3184(8) 0.238(9) Uani 1 1 d D O 1
C104 C 0.1322(9) 0.7157(7) 0.2207(6) 0.087(4) Uani 1 1 d . I 1
H10I H 0.0935 0.7463 0.2167 0.105 Uiso 1 1 calc R I 1
H10J H 0.1278 0.6904 0.1852 0.105 Uiso 1 1 calc R I 1
O105 O -0.4668(15) 0.5007(12) 0.2379(9) 0.248(10) Uani 1 1 d D O 1
C105 C 0.0978(8) 0.6750(6) 0.2641(6) 0.078(4) Uani 1 1 d . I 1
H10K H 0.0984 0.7008 0.2991 0.094 Uiso 1 1 calc R I 1
H10L H 0.0329 0.6525 0.2548 0.094 Uiso 1 1 calc R I 1
C106 C 0.2484(8) 0.6633(6) 0.2830(6) 0.087(4) Uani 1 1 d . I 1
H10M H 0.2554 0.6880 0.3190 0.105 Uiso 1 1 calc R I 1
H10N H 0.2848 0.6312 0.2858 0.105 Uiso 1 1 calc R I 1
C107 C 0.2844(7) 0.7050(5) 0.2395(6) 0.069(3) Uani 1 1 d . I 1
H10O H 0.3497 0.7265 0.2489 0.083 Uiso 1 1 calc R I 1
H10P H 0.2826 0.6798 0.2042 0.083 Uiso 1 1 calc R I 1
C108 C 0.4795(9) -0.2419(10) 0.7675(7) 0.142(8) Uani 1 1 d . J 1
H10Q H 0.5360 -0.2439 0.7889 0.170 Uiso 1 1 calc R J 1
H10R H 0.4556 -0.2828 0.7464 0.170 Uiso 1 1 calc R J 1
C109 C 0.4982(8) -0.1944(9) 0.7327(8) 0.131(7) Uani 1 1 d . J 1
H10S H 0.5476 -0.2012 0.7082 0.157 Uiso 1 1 calc R J 1
H10T H 0.5232 -0.1546 0.7551 0.157 Uiso 1 1 calc R J 1
C110 C 0.3445(9) -0.1830(8) 0.7319(8) 0.127(7) Uani 1 1 d . J 1
H11A H 0.3560 -0.1404 0.7504 0.153 Uiso 1 1 calc R J 1
H11B H 0.2886 -0.1890 0.7073 0.153 Uiso 1 1 calc R J 1
C111 C 0.3273(10) -0.2273(10) 0.7720(9) 0.149(8) Uani 1 1 d . J 1
H11C H 0.3022 -0.2696 0.7536 0.179 Uiso 1 1 calc R J 1
H11D H 0.2797 -0.2180 0.7968 0.179 Uiso 1 1 calc R J 1
C112 C -0.3092(13) 0.2602(10) 0.4264(9) 0.149(9) Uani 1 1 d . K 1
H11E H -0.3335 0.2489 0.4634 0.179 Uiso 1 1 calc R K 1
H11F H -0.3428 0.2269 0.3991 0.179 Uiso 1 1 calc R K 1
C113 C -0.3302(12) 0.3175(11) 0.4137(13) 0.223(15) Uani 1 1 d . K 1
H11G H -0.3937 0.3157 0.4260 0.267 Uiso 1 1 calc R K 1
H11H H -0.3323 0.3187 0.3727 0.267 Uiso 1 1 calc R K 1
C114 C -0.1799(10) 0.3741(7) 0.4305(9) 0.136(8) Uani 1 1 d . K 1
H11I H -0.1623 0.3829 0.3919 0.163 Uiso 1 1 calc R K 1
H11J H -0.1409 0.4082 0.4550 0.163 Uiso 1 1 calc R K 1
C115 C -0.1584(9) 0.3182(7) 0.4429(7) 0.107(5) Uani 1 1 d . K 1
H11K H -0.1490 0.3194 0.4837 0.128 Uiso 1 1 calc R K 1
H11L H -0.0977 0.3188 0.4268 0.128 Uiso 1 1 calc R K 1
C116 C -0.0705(10) 0.2404(8) 0.2991(7) 0.120(6) Uani 1 1 d . L 1
H11M H -0.0688 0.2084 0.3263 0.144 Uiso 1 1 calc R L 1
H11N H -0.1249 0.2576 0.3067 0.144 Uiso 1 1 calc R L 1
C117 C 0.0115(10) 0.2905(7) 0.3073(7) 0.102(5) Uani 1 1 d . L 1
H11O H 0.0616 0.2719 0.3209 0.122 Uiso 1 1 calc R L 1
H11P H 0.0000 0.3197 0.3373 0.122 Uiso 1 1 calc R L 1
C118 C 0.0305(11) 0.2964(7) 0.2100(7) 0.109(6) Uani 1 1 d . L 1
H11Q H 0.0844 0.2786 0.2027 0.131 Uiso 1 1 calc R L 1
H11R H 0.0302 0.3281 0.1822 0.131 Uiso 1 1 calc R L 1
C119 C -0.0516(10) 0.2462(7) 0.1991(6) 0.107(6) Uani 1 1 d . L 1
H11S H -0.1021 0.2646 0.1859 0.129 Uiso 1 1 calc R L 1
H11T H -0.0393 0.2175 0.1688 0.129 Uiso 1 1 calc R L 1
C120 C -0.108(2) 0.5070(11) 0.2356(12) 0.25(2) Uani 1 1 d D M 1
H12A H -0.0700 0.5409 0.2606 0.299 Uiso 1 1 calc R M 1
H12B H -0.0779 0.5074 0.1995 0.299 Uiso 1 1 calc R M 1
C121 C -0.1163(13) 0.4464(12) 0.2594(9) 0.234(16) Uani 1 1 d D M 1
H12C H -0.0595 0.4324 0.2509 0.280 Uiso 1 1 calc R M 1
H12D H -0.1165 0.4534 0.3002 0.280 Uiso 1 1 calc R M 1
C122 C -0.2782(12) 0.4193(11) 0.2389(12) 0.277(19) Uani 1 1 d D M 1
H12E H -0.2841 0.4444 0.2733 0.333 Uiso 1 1 calc R M 1
H12F H -0.3364 0.3868 0.2308 0.333 Uiso 1 1 calc R M 1
C123 C -0.2525(19) 0.460(2) 0.192(2) 1.08(13) Uani 1 1 d D M 1
H12G H -0.3067 0.4686 0.1723 1.298 Uiso 1 1 calc R M 1
H12H H -0.2143 0.4425 0.1649 1.298 Uiso 1 1 calc R M 1
C124 C -0.4151(8) -0.4594(8) 0.5030(8) 0.122(7) Uani 1 1 d . . 1
H12I H -0.4104 -0.4438 0.4651 0.146 Uiso 1 1 calc R . 1
H12J H -0.3569 -0.4390 0.5239 0.146 Uiso 1 1 calc R . 1
C125 C -0.5748(9) -0.4751(8) 0.5005(9) 0.138(8) Uani 1 1 d . . 1
H12K H -0.6288 -0.4656 0.5190 0.165 Uiso 1 1 calc R . 1
H12L H -0.5744 -0.4600 0.4625 0.165 Uiso 1 1 calc R . 1
C126 C -0.5850(10) -0.4874(9) -0.0092(10) 0.155(9) Uani 1 1 d . P 1
H12M H -0.6262 -0.4653 -0.0285 0.187 Uiso 1 1 calc R P 1
H12N H -0.6235 -0.5187 0.0141 0.187 Uiso 1 1 calc R P 1
C127 C -0.5392(15) -0.5204(12) -0.0509(9) 0.180(10) Uani 1 1 d . . 1
H12O H -0.5866 -0.5506 -0.0744 0.216 Uiso 1 1 calc R . 1
H12P H -0.5024 -0.4894 -0.0751 0.216 Uiso 1 1 calc R . 1
C128 C -0.5507(18) 0.4976(11) 0.3147(11) 0.257(16) Uani 1 1 d D O 1
H12Q H -0.6037 0.4754 0.2900 0.309 Uiso 1 1 calc R O 1
H12R H -0.5624 0.4812 0.3520 0.309 Uiso 1 1 calc R O 1
C129 C -0.4702(19) 0.4801(13) 0.2950(15) 0.271(19) Uani 1 1 d D O 1
H12S H -0.4769 0.4340 0.2957 0.325 Uiso 1 1 calc R O 1
H12T H -0.4142 0.5022 0.3173 0.325 Uiso 1 1 calc R O 1
C130 C -0.4258(18) 0.5748(11) 0.2584(18) 0.35(3) Uani 1 1 d D O 1
H13B H -0.3961 0.5818 0.2960 0.419 Uiso 1 1 calc R O 1
H13C H -0.3876 0.6007 0.2311 0.419 Uiso 1 1 calc R O 1
C131 C -0.5225(19) 0.5760(14) 0.2564(14) 0.271(18) Uani 1 1 d D O 1
H13D H -0.5585 0.5441 0.2287 0.325 Uiso 1 1 calc R O 1
H13E H -0.5307 0.6181 0.2478 0.325 Uiso 1 1 calc R O 1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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'
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
C2 P1 C1 98.0(4) . .
C1 N1 C3 120.0(7) . .
N1 C1 P2 117.0(6) . .
N1 C1 P1 120.7(6) . .
P2 C1 P1 122.3(4) . .
C1 P2 P3 98.3(3) . .
C2 N2 C21 120.9(7) . .
N2 C2 P1 115.3(6) . .
N2 C2 P3 122.0(6) . .
P1 C2 P3 122.7(5) . .
C2 P3 P2 98.4(3) . .
C4 C3 C8 121.2(8) . .
C4 C3 N1 119.9(8) . .
C8 C3 N1 118.8(8) . .
C5 C4 C3 116.4(9) . .
C5 C4 C9 116.2(9) . .
C3 C4 C9 127.4(8) . .
C4 C5 C6 123.8(9) . .
C7 C6 C5 116.0(9) . .
C7 C6 C13 124.7(9) . .
C5 C6 C13 119.1(9) . .
C8 C7 C6 123.9(9) . .
C7 C8 C3 118.2(8) . .
C7 C8 C17 120.2(8) . .
C3 C8 C17 121.3(8) . .
C4 C9 C12 111.7(8) . .
C4 C9 C10 114.8(8) . .
C12 C9 C10 103.5(8) . .
C4 C9 C11 110.0(7) . .
C12 C9 C11 109.0(8) . .
C10 C9 C11 107.5(9) . .
C15 C13 C6 110.9(9) . .
C15 C13 C14 107.8(10) . .
C6 C13 C14 110.6(9) . .
C15 C13 C16 108.3(9) . .
C6 C13 C16 112.7(8) . .
C14 C13 C16 106.3(8) . .
C19 C17 C20 111.1(9) . .
C19 C17 C18 108.9(8) . .
C20 C17 C18 105.1(8) . .
C19 C17 C8 110.8(8) . .
C20 C17 C8 111.5(7) . .
C18 C17 C8 109.3(7) . .
C22 C21 C26 120.9(7) . .
C22 C21 N2 122.3(7) . .
C26 C21 N2 116.7(7) . .
C23 C22 C21 117.0(8) . .
C23 C22 C27 115.6(8) . .
C21 C22 C27 127.4(8) . .
C22 C23 C24 125.1(9) . .
C23 C24 C25 117.0(8) . .
C23 C24 C31 121.7(8) . .
C25 C24 C31 121.1(8) . .
C26 C25 C24 121.1(8) . .
C25 C26 C21 118.3(8) . .
C25 C26 C35 116.5(8) . .
C21 C26 C35 125.1(8) . .
C30 C27 C22 109.8(8) . .
C30 C27 C29 108.5(7) . .
C22 C27 C29 118.6(8) . .
C30 C27 C28 107.3(7) . .
C22 C27 C28 106.3(7) . .
C29 C27 C28 105.7(8) . .
C32 C31 C24 108.6(7) . .
C32 C31 C34 107.6(8) . .
C24 C31 C34 109.7(7) . .
C32 C31 C33 110.6(7) . .
C24 C31 C33 114.3(7) . .
C34 C31 C33 105.8(8) . .
C37 C35 C26 110.8(7) . .
C37 C35 C38 108.0(8) . .
C26 C35 C38 112.7(7) . .
C37 C35 C36 109.7(7) . .
C26 C35 C36 108.5(7) . .
C38 C35 C36 107.1(7) . .
C41 P41 C42 98.4(4) . .
C41 N41 C43 121.9(7) . .
N41 C41 P42 123.6(6) . .
N41 C41 P41 115.4(6) . .
P42 C41 P41 121.0(4) . .
C41 P42 P43 99.2(3) . .
C42 N42 C61 120.7(7) . .
N42 C42 P43 119.8(6) . .
N42 C42 P41 119.0(6) . .
P43 C42 P41 121.2(5) . .
C42 P43 P42 99.9(3) . .
C44 C43 C48 119.8(8) . .
C44 C43 N41 121.9(8) . .
C48 C43 N41 118.3(8) . .
C43 C44 C45 116.6(8) . .
C43 C44 C49 128.9(8) . .
C45 C44 C49 114.2(8) . .
C46 C45 C44 125.6(9) . .
C47 C46 C45 115.0(8) . .
C47 C46 C53 123.6(8) . .
C45 C46 C53 121.3(9) . .
C46 C47 C48 124.0(8) . .
C47 C48 C43 118.8(8) . .
C47 C48 C57 119.4(8) . .
C43 C48 C57 121.5(7) . .
C50 C49 C44 117.4(8) . .
C50 C49 C52 107.7(8) . .
C44 C49 C52 110.1(8) . .
C50 C49 C51 104.7(8) . .
C44 C49 C51 108.2(8) . .
C52 C49 C51 108.3(8) . .
C56 C53 C46 112.4(8) . .
C56 C53 C54 107.9(9) . .
C46 C53 C54 112.0(8) . .
C56 C53 C55 106.4(10) . .
C46 C53 C55 111.7(8) . .
C54 C53 C55 106.1(9) . .
C59 C57 C58 105.4(8) . .
C59 C57 C60 111.6(8) . .
C58 C57 C60 107.3(8) . .
C59 C57 C48 110.7(7) . .
C58 C57 C48 111.0(7) . .
C60 C57 C48 110.6(7) . .
C66 C61 C62 121.8(9) . .
C66 C61 N42 116.9(8) . .
C62 C61 N42 121.3(8) . .
C63 C62 C61 116.6(9) . .
C63 C62 C67 116.6(9) . .
C61 C62 C67 126.8(8) . .
C62 C63 C64 123.7(10) . .
C65 C64 C63 115.4(9) . .
C65 C64 C71 123.6(10) . .
C63 C64 C71 120.9(10) . .
C64 C65 C66 125.3(10) . .
C65 C66 C61 116.3(9) . .
C65 C66 C75 119.9(9) . .
C61 C66 C75 123.7(8) . .
C62 C67 C69 113.5(8) . .
C62 C67 C70 111.3(8) . .
C69 C67 C70 107.0(8) . .
C62 C67 C68 112.7(8) . .
C69 C67 C68 108.5(9) . .
C70 C67 C68 103.0(9) . .
C72 C71 C73 109.7(16) . .
C72 C71 C74 109.5(15) . .
C73 C71 C74 105.6(14) . .
C72 C71 C64 114.0(11) . .
C73 C71 C64 107.5(10) . .
C74 C71 C64 110.1(11) . .
C77 C75 C76 110.4(9) . .
C77 C75 C66 109.7(8) . .
C76 C75 C66 112.6(7) . .
C77 C75 C78 107.4(8) . .
C76 C75 C78 105.9(9) . .
C66 C75 C78 110.7(8) . .
C83 O80 C80 107.5(9) . .
O80 C80 C81 111.2(11) . .
C81 O81 C82 110.4(8) . .
O81 C81 C80 109.3(10) . .
C84 O82 C87 104.0(10) . .
O81 C82 C83 110.4(10) . .
C86 O83 C85 102.7(9) . .
C82 C83 O80 113.0(11) . .
C88 O84 C91 117.3(10) . .
C85 C84 O82 109.9(11) . .
C90 O85 C89 115.0(10) . .
C84 C85 O83 106.7(11) . .
C95 O86 C92 106.0(9) . .
O83 C86 C87 106.2(11) . .
C93 O87 C94 111.4(10) . .
O82 C87 C86 109.4(10) . .
C96 O88 C99 107.6(9) . .
O84 C88 C89 116.1(11) . .
C97 O89 C98 110.3(10) . .
O85 C89 C88 120.5(11) . .
C100 O90 C103 108.1(15) . .
O85 C90 C91 117.4(10) . .
C102 O91 C101 109.8(11) . .
O84 C91 C90 120.8(10) . .
C107 O92 C104 107.0(9) . .
C93 C92 O86 108.2(11) . .
C105 O93 C106 110.8(9) . .
O87 C93 C92 111.7(11) . .
C111 O94 C108 108.6(12) . .
O87 C94 C95 106.8(10) . .
C110 O95 C109 110.4(12) . .
O86 C95 C94 112.1(10) . .
C112 O96 C115 112.8(13) . .
C97 C96 O88 115.6(12) . .
C114 O97 C113 107.6(12) . .
C96 C97 O89 112.1(12) . .
C119 O98 C116 119.6(11) . .
C99 C98 O89 115.1(12) . .
C118 O99 C117 115.3(12) . .
C98 C99 O88 116.7(11) . .
C120 O100 C123 106(3) . .
C101 C100 O90 126.8(19) . .
C121 O101 C122 105.8(13) . .
C100 C101 O91 120.4(16) . .
C125 O102 C124 106.7(11) . .
C103 C102 O91 123.3(17) . .
C126 O103 C127 108.1(14) . 2_445
C102 C103 O90 117.8(16) . .
C128 O104 C131 98.3(16) . .
C105 C104 O92 111.5(10) . .
C129 O105 C130 92.6(17) . .
O93 C105 C104 112.1(11) . .
C107 C106 O93 111.6(10) . .
O92 C107 C106 111.5(10) . .
C109 C108 O94 106.1(14) . .
C108 C109 O95 116.4(13) . .
C111 C110 O95 113.8(13) . .
C110 C111 O94 112.6(14) . .
O96 C112 C113 116.4(16) . .
C112 C113 O97 120.5(19) . .
C115 C114 O97 117.3(14) . .
C114 C115 O96 122.1(13) . .
O98 C116 C117 114.2(13) . .
C116 C117 O99 118.9(13) . .
O99 C118 C119 120.3(13) . .
O98 C119 C118 114.7(12) . .
O100 C120 C121 109(2) . .
O101 C121 C120 119.4(18) . .
O101 C122 C123 100(2) . .
C122 C123 O100 95(3) . .
C125 C124 O102 112.4(13) 2_446 .
C124 C125 O102 113.4(13) 2_446 .
O103 C126 C127 111.2(13) . .
O103 C127 C126 110.8(18) 2_445 .
O104 C128 C129 119(2) . .
C128 C129 O105 102(2) . .
C131 C130 O105 83(2) . .
C130 C131 O104 101(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 Cs1 5.1503(15) 2_554
P1 C2 1.737(8) .
P1 C1 1.775(8) .
N1 C1 1.394(9) .
N1 C3 1.473(11) .
C1 P2 1.744(9) .
Cs2 Cs2 5.1967(15) 2
P2 P3 2.141(3) .
N2 C2 1.439(10) .
N2 C21 1.442(10) .
C2 P3 1.756(9) .
C3 C4 1.419(12) .
C3 C8 1.426(12) .
C4 C5 1.407(13) .
C4 C9 1.534(12) .
C5 C6 1.419(13) .
C6 C7 1.389(12) .
C6 C13 1.505(13) .
C7 C8 1.378(12) .
C8 C17 1.593(12) .
C9 C12 1.538(12) .
C9 C10 1.558(13) .
C9 C11 1.566(12) .
C13 C15 1.502(14) .
C13 C14 1.540(13) .
C13 C16 1.570(14) .
C17 C19 1.506(12) .
C17 C20 1.522(13) .
C17 C18 1.567(13) .
C21 C22 1.420(11) .
C21 C26 1.432(12) .
C22 C23 1.379(12) .
C22 C27 1.544(12) .
C23 C24 1.381(12) .
C24 C25 1.439(11) .
C24 C31 1.532(11) .
C25 C26 1.397(11) .
C26 C35 1.547(11) .
C27 C30 1.534(13) .
C27 C29 1.566(13) .
C27 C28 1.571(11) .
C31 C32 1.518(11) .
C31 C34 1.542(13) .
C31 C33 1.558(12) .
C35 C37 1.532(11) .
C35 C38 1.548(12) .
C35 C36 1.589(13) .
P41 C41 1.789(8) .
P41 C42 1.791(9) .
N41 C41 1.393(10) .
N41 C43 1.429(11) .
C41 P42 1.757(9) .
P42 P43 2.130(3) .
N42 C42 1.404(10) .
N42 C61 1.439(11) .
C42 P43 1.739(9) .
C43 C44 1.405(12) .
C43 C48 1.428(12) .
C44 C45 1.415(11) .
C44 C49 1.537(13) .
C45 C46 1.395(12) .
C46 C47 1.376(12) .
C46 C53 1.510(12) .
C47 C48 1.401(11) .
C48 C57 1.551(12) .
C49 C50 1.530(12) .
C49 C52 1.540(13) .
C49 C51 1.586(13) .
C53 C56 1.482(14) .
C53 C54 1.514(13) .
C53 C55 1.520(14) .
C57 C59 1.528(11) .
C57 C58 1.538(12) .
C57 C60 1.536(12) .
C61 C66 1.415(12) .
C61 C62 1.413(13) .
C62 C63 1.410(13) .
C62 C67 1.501(13) .
C63 C64 1.418(14) .
C64 C65 1.372(14) .
C64 C71 1.524(14) .
C65 C66 1.406(13) .
C66 C75 1.553(13) .
C67 C69 1.507(12) .
C67 C70 1.534(14) .
C67 C68 1.563(14) .
C71 C72 1.427(18) .
C71 C73 1.482(17) .
C71 C74 1.484(18) .
C75 C77 1.536(13) .
C75 C76 1.544(14) .
C75 C78 1.575(13) .
O80 C83 1.435(15) .
O80 C80 1.439(13) .
C80 C81 1.447(14) .
O81 C81 1.410(12) .
O81 C82 1.409(12) .
O82 C84 1.411(12) .
O82 C87 1.434(11) .
C82 C83 1.433(14) .
O83 C86 1.409(11) .
O83 C85 1.428(11) .
O84 C88 1.342(14) .
O84 C91 1.361(14) .
C84 C85 1.402(13) .
O85 C90 1.337(13) .
O85 C89 1.399(16) .
O86 C95 1.432(14) .
O86 C92 1.492(15) .
C86 C87 1.429(13) .
O87 C93 1.406(13) .
O87 C94 1.449(13) .
O88 C96 1.422(13) .
O88 C99 1.433(13) .
C88 C89 1.412(13) .
O89 C97 1.414(15) .
O89 C98 1.426(14) .
O90 C100 1.37(2) .
O90 C103 1.405(17) .
C90 C91 1.414(12) .
O91 C102 1.320(15) .
O91 C101 1.419(15) .
O92 C107 1.404(12) .
O92 C104 1.488(13) .
C92 C93 1.437(16) .
O93 C105 1.355(12) .
O93 C106 1.452(12) .
O94 C111 1.417(16) .
O94 C108 1.444(16) .
C94 C95 1.458(15) .
O95 C110 1.410(16) .
O95 C109 1.412(15) .
O96 C112 1.352(18) .
O96 C115 1.374(15) .
C96 C97 1.395(16) .
O97 C114 1.368(15) .
O97 C113 1.43(2) .
O98 C119 1.379(14) .
O98 C116 1.390(16) .
C98 C99 1.347(15) .
O99 C118 1.328(15) .
O99 C117 1.430(16) .
O100 C120 1.36(3) .
O100 C123 1.53(5) .
C100 C101 1.21(2) .
O101 C121 1.50(2) .
O101 C122 1.424(18) .
O102 C125 1.401(14) .
O102 C124 1.433(15) .
C102 C103 1.27(2) .
O103 C126 1.324(16) .
O103 C127 1.45(2) 2_445
O104 C128 1.33(2) .
O104 C131 1.57(3) .
C104 C105 1.405(15) .
O105 C129 1.44(3) .
O105 C130 1.61(3) .
C106 C107 1.423(16) .
C108 C109 1.322(18) .
C110 C111 1.361(19) .
C112 C113 1.38(2) .
C114 C115 1.355(18) .
C116 C117 1.405(16) .
C118 C119 1.416(16) .
C120 C121 1.422(16) .
C122 C123 1.447(16) .
C124 C125 1.377(19) 2_446
C125 C124 1.376(19) 2_446
C126 C127 1.45(2) .
C127 O103 1.45(2) 2_445
C128 C129 1.400(17) .
C130 C131 1.419(18) .
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
C3 N1 C1 P2 162.1(6) . .
C3 N1 C1 P1 -19.2(11) . .
C2 P1 C1 N1 176.7(7) . .
C2 P1 C1 P2 -4.7(6) . .
N1 C1 P2 P3 -178.6(6) . .
P1 C1 P2 P3 2.7(6) . .
C21 N2 C2 P1 180.0(6) . .
C21 N2 C2 P3 -0.2(11) . .
C1 P1 C2 N2 -175.0(6) . .
C1 P1 C2 P3 5.2(6) . .
N2 C2 P3 P2 176.4(6) . .
P1 C2 P3 P2 -3.9(6) . .
C1 P2 P3 C2 0.5(4) . .
C1 N1 C3 C4 -76.3(10) . .
C1 N1 C3 C8 100.5(9) . .
C8 C3 C4 C5 -4.8(12) . .
N1 C3 C4 C5 172.0(7) . .
C8 C3 C4 C9 172.8(8) . .
N1 C3 C4 C9 -10.5(12) . .
C3 C4 C5 C6 -0.5(13) . .
C9 C4 C5 C6 -178.3(8) . .
C4 C5 C6 C7 5.5(13) . .
C4 C5 C6 C13 -178.4(8) . .
C5 C6 C7 C8 -5.5(13) . .
C13 C6 C7 C8 178.6(9) . .
C6 C7 C8 C3 0.6(13) . .
C6 C7 C8 C17 174.1(8) . .
C4 C3 C8 C7 4.8(12) . .
N1 C3 C8 C7 -172.0(7) . .
C4 C3 C8 C17 -168.6(8) . .
N1 C3 C8 C17 14.6(11) . .
C5 C4 C9 C12 33.8(11) . .
C3 C4 C9 C12 -143.7(9) . .
C5 C4 C9 C10 151.2(8) . .
C3 C4 C9 C10 -26.3(12) . .
C5 C4 C9 C11 -87.4(10) . .
C3 C4 C9 C11 95.1(11) . .
C7 C6 C13 C15 111.1(11) . .
C5 C6 C13 C15 -64.6(12) . .
C7 C6 C13 C14 -129.4(10) . .
C5 C6 C13 C14 54.9(12) . .
C7 C6 C13 C16 -10.6(13) . .
C5 C6 C13 C16 173.7(8) . .
C7 C8 C17 C19 -113.6(10) . .
C3 C8 C17 C19 59.7(10) . .
C7 C8 C17 C20 122.1(9) . .
C3 C8 C17 C20 -64.6(11) . .
C7 C8 C17 C18 6.4(11) . .
C3 C8 C17 C18 179.7(8) . .
C2 N2 C21 C22 -77.9(11) . .
C2 N2 C21 C26 107.4(9) . .
C26 C21 C22 C23 -8.9(13) . .
N2 C21 C22 C23 176.6(8) . .
C26 C21 C22 C27 168.9(8) . .
N2 C21 C22 C27 -5.6(14) . .
C21 C22 C23 C24 4.1(14) . .
C27 C22 C23 C24 -174.0(8) . .
C22 C23 C24 C25 1.8(13) . .
C22 C23 C24 C31 176.7(8) . .
C23 C24 C25 C26 -3.1(12) . .
C31 C24 C25 C26 -178.0(8) . .
C24 C25 C26 C21 -1.6(12) . .
C24 C25 C26 C35 177.4(7) . .
C22 C21 C26 C25 7.8(12) . .
N2 C21 C26 C25 -177.5(7) . .
C22 C21 C26 C35 -171.1(8) . .
N2 C21 C26 C35 3.7(12) . .
C23 C22 C27 C30 -56.7(10) . .
C21 C22 C27 C30 125.4(9) . .
C23 C22 C27 C29 177.8(8) . .
C21 C22 C27 C29 -0.1(14) . .
C23 C22 C27 C28 59.1(11) . .
C21 C22 C27 C28 -118.8(9) . .
C23 C24 C31 C32 -65.2(11) . .
C25 C24 C31 C32 109.4(9) . .
C23 C24 C31 C34 52.1(11) . .
C25 C24 C31 C34 -133.3(8) . .
C23 C24 C31 C33 170.8(8) . .
C25 C24 C31 C33 -14.6(12) . .
C25 C26 C35 C37 119.1(9) . .
C21 C26 C35 C37 -62.0(11) . .
C25 C26 C35 C38 -2.1(11) . .
C21 C26 C35 C38 176.8(8) . .
C25 C26 C35 C36 -120.4(8) . .
C21 C26 C35 C36 58.4(10) . .
C43 N41 C41 P42 1.8(12) . .
C43 N41 C41 P41 179.3(6) . .
C42 P41 C41 N41 -173.4(7) . .
C42 P41 C41 P42 4.1(7) . .
N41 C41 P42 P43 175.2(7) . .
P41 C41 P42 P43 -2.2(6) . .
C61 N42 C42 P43 157.7(7) . .
C61 N42 C42 P41 -22.6(11) . .
C41 P41 C42 N42 175.4(7) . .
C41 P41 C42 P43 -5.0(7) . .
N42 C42 P43 P42 -176.5(6) . .
P41 C42 P43 P42 3.9(6) . .
C41 P42 P43 C42 -0.9(4) . .
C41 N41 C43 C44 -77.3(11) . .
C41 N41 C43 C48 103.8(10) . .
C48 C43 C44 C45 -4.2(12) . .
N41 C43 C44 C45 176.9(7) . .
C48 C43 C44 C49 169.7(9) . .
N41 C43 C44 C49 -9.2(14) . .
C43 C44 C45 C46 0.3(13) . .
C49 C44 C45 C46 -174.5(8) . .
C44 C45 C46 C47 3.0(13) . .
C44 C45 C46 C53 179.0(8) . .
C45 C46 C47 C48 -2.4(12) . .
C53 C46 C47 C48 -178.3(8) . .
C46 C47 C48 C43 -1.3(12) . .
C46 C47 C48 C57 173.0(8) . .
C44 C43 C48 C47 4.7(12) . .
N41 C43 C48 C47 -176.3(7) . .
C44 C43 C48 C57 -169.4(7) . .
N41 C43 C48 C57 9.6(11) . .
C43 C44 C49 C50 3.5(14) . .
C45 C44 C49 C50 177.5(8) . .
C43 C44 C49 C52 127.2(9) . .
C45 C44 C49 C52 -58.9(10) . .
C43 C44 C49 C51 -114.6(10) . .
C45 C44 C49 C51 59.4(10) . .
C47 C46 C53 C56 -13.3(13) . .
C45 C46 C53 C56 171.1(10) . .
C47 C46 C53 C54 108.4(11) . .
C45 C46 C53 C54 -67.3(11) . .
C47 C46 C53 C55 -132.8(10) . .
C45 C46 C53 C55 51.6(12) . .
C47 C48 C57 C59 119.6(9) . .
C43 C48 C57 C59 -66.3(10) . .
C47 C48 C57 C58 2.9(10) . .
C43 C48 C57 C58 176.9(8) . .
C47 C48 C57 C60 -116.1(8) . .
C43 C48 C57 C60 58.0(10) . .
C42 N42 C61 C66 106.7(9) . .
C42 N42 C61 C62 -73.2(11) . .
C66 C61 C62 C63 -10.1(12) . .
N42 C61 C62 C63 169.8(8) . .
C66 C61 C62 C67 169.8(8) . .
N42 C61 C62 C67 -10.3(13) . .
C61 C62 C63 C64 3.7(14) . .
C67 C62 C63 C64 -176.3(8) . .
C62 C63 C64 C65 3.4(14) . .
C62 C63 C64 C71 -179.3(9) . .
C63 C64 C65 C66 -4.7(15) . .
C71 C64 C65 C66 178.1(10) . .
C64 C65 C66 C61 -1.2(14) . .
C64 C65 C66 C75 175.3(9) . .
C62 C61 C66 C65 9.0(12) . .
N42 C61 C66 C65 -170.9(7) . .
C62 C61 C66 C75 -167.4(8) . .
N42 C61 C66 C75 12.7(12) . .
C63 C62 C67 C69 -89.6(11) . .
C61 C62 C67 C69 90.5(11) . .
C63 C62 C67 C70 31.3(11) . .
C61 C62 C67 C70 -148.7(9) . .
C63 C62 C67 C68 146.5(9) . .
C61 C62 C67 C68 -33.5(12) . .
C65 C64 C71 C72 -154.6(16) . .
C63 C64 C71 C72 28.4(19) . .
C65 C64 C71 C73 83.6(16) . .
C63 C64 C71 C73 -93.5(15) . .
C65 C64 C71 C74 -31.0(17) . .
C63 C64 C71 C74 152.0(13) . .
C65 C66 C75 C77 -119.7(9) . .
C61 C66 C75 C77 56.6(11) . .
C65 C66 C75 C76 116.8(10) . .
C61 C66 C75 C76 -66.8(12) . .
C65 C66 C75 C78 -1.4(12) . .
C61 C66 C75 C78 174.9(9) . .
C83 O80 C80 C81 57.1(15) . .
C82 O81 C81 C80 59.9(14) . .
O80 C80 C81 O81 -60.7(15) . .
C81 O81 C82 C83 -57.7(14) . .
O81 C82 C83 O80 56.6(16) . .
C80 O80 C83 C82 -55.4(16) . .
C87 O82 C84 C85 -62.1(16) . .
O82 C84 C85 O83 69.0(18) . .
C86 O83 C85 C84 -69.6(15) . .
C85 O83 C86 C87 69.0(14) . .
C84 O82 C87 C86 61.5(16) . .
O83 C86 C87 O82 -68.3(17) . .
C91 O84 C88 C89 -27(2) . .
C90 O85 C89 C88 -31(3) . .
O84 C88 C89 O85 30(3) . .
C89 O85 C90 C91 28(2) . .
C88 O84 C91 C90 27(2) . .
O85 C90 C91 O84 -28(3) . .
C95 O86 C92 C93 -60.3(13) . .
C94 O87 C93 C92 -59.6(14) . .
O86 C92 C93 O87 60.2(14) . .
C93 O87 C94 C95 57.0(13) . .
C92 O86 C95 C94 63.2(13) . .
O87 C94 C95 O86 -61.1(13) . .
C99 O88 C96 C97 -50.7(17) . .
O88 C96 C97 O89 55.2(19) . .
C98 O89 C97 C96 -50.4(17) . .
C97 O89 C98 C99 48.7(18) . .
O89 C98 C99 O88 -49(2) . .
C96 O88 C99 C98 47.8(17) . .
C103 O90 C100 C101 -24(5) . .
O90 C100 C101 O91 21(6) . .
C102 O91 C101 C100 -21(3) . .
C101 O91 C102 C103 33(3) . .
O91 C102 C103 O90 -41(4) . .
C100 O90 C103 C102 32(4) . .
C107 O92 C104 C105 57.5(15) . .
C106 O93 C105 C104 55.6(15) . .
O92 C104 C105 O93 -58.5(15) . .
C105 O93 C106 C107 -54.7(16) . .
C104 O92 C107 C106 -56.9(13) . .
O93 C106 C107 O92 57.1(14) . .
C111 O94 C108 C109 62(2) . .
O94 C108 C109 O95 -61(2) . .
C110 O95 C109 C108 52(2) . .
C109 O95 C110 C111 -44(2) . .
O95 C110 C111 O94 50(2) . .
C108 O94 C111 C110 -59(2) . .
C115 O96 C112 C113 31(3) . .
O96 C112 C113 O97 -40(4) . .
C114 O97 C113 C112 43(3) . .
C113 O97 C114 C115 -41(3) . .
O97 C114 C115 O96 40(3) . .
C112 O96 C115 C114 -32(2) . .
C119 O98 C116 C117 -34(2) . .
O98 C116 C117 O99 32(2) . .
C118 O99 C117 C116 -32(2) . .
C117 O99 C118 C119 32(2) . .
C116 O98 C119 C118 34(2) . .
O99 C118 C119 O98 -34(2) . .
C123 O100 C120 C121 -56(3) . .
C122 O101 C121 C120 -40(3) . .
O100 C120 C121 O101 35(4) . .
C121 O101 C122 C123 66(3) . .
O101 C122 C123 O100 -87(3) . .
C120 O100 C123 C122 84(3) . .
C125 O102 C124 C125 -55(2) . 2_446
C124 O102 C125 C124 56(2) . 2_446
C127 O103 C126 C127 -58(3) 2_445 .
O103 C126 C127 O103 60(3) . 2_445
C131 O104 C128 C129 53(3) . .
O104 C128 C129 O105 -64(4) . .
C130 O105 C129 C128 77(2) . .
C129 O105 C130 C131 -94(2) . .
O105 C130 C131 O104 91(2) . .
C128 O104 C131 C130 -72(3) . .
