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#$Date: 2025-07-06 17:21:21 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574157.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_1574157
loop_
_publ_author_name
'Nasrullah, Ayu Afiqah'
'Zander, Edgar'
'Dankert, Fabian'
'Petrov, Andrey'
'Surkau, Jonas'
'Baráth, Eszter'
'Hering-Junghans, Christian'
_publ_section_title
;
 Coordination isomerism in dioxophosphorane cyanides
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6909
_journal_page_last               6917
_journal_paper_doi               10.1039/D4SC07636B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C43 H61 K N O8 P, 2(C7 H8)'
_chemical_formula_sum            'C57 H77 K N O8 P'
_chemical_formula_weight         974.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-10-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.680(2)
_cell_angle_beta                 90.422(2)
_cell_angle_gamma                110.288(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4129(4)
_cell_length_b                   14.6924(6)
_cell_length_c                   19.2865(8)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      2.32
_cell_measurement_theta_min      66.51
_cell_volume                     2730.22(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55387
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.630
_diffrn_reflns_theta_max         66.630
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0574P)²+0.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8242
_reflns_number_total             9646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07636b3.cif
_cod_data_source_block
ax2705abs_a-cn_DippTerPO2_CN_NC_K_18-c-6_cmpd2O2
_cod_depositor_comments
'Adding full bibliography for 1574150--1574157.cif.'
_cod_database_code               1574157
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.699
_olex2_refinement_description
;
1. Shared sites
{C31, N1A}
{N1, C31A}
2. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(N1A)
Uanis(N1) = Uanis(C31A)
Uanis(C50A) = Uanis(C50B)
3. Same fragment restrains
{C44A, C45A, C46A, C47A, C48A, C49A, C50A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C44B, C45B, C46B, C47B, C48B, C49B, C50B}
4. Others
 Sof(C44B)=Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=
 Sof(C48B)=Sof(H48B)=Sof(C49B)=Sof(H49B)=Sof(C50B)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=1-FVAR(1)
 Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=
 Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=FVAR(1)
 Sof(N1A)=Sof(C31A)=1-FVAR(2)
 Sof(C31)=Sof(N1)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22),
 C23(H23), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C49A(H49A),
 C45B(H45B), C46B(H46B), C47B(H47B), C48B(H48B), C49B(H49B), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C50A(H50A,H50B,H50C), C50B(H50D,H50E,H50F), C57(H57A,H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14609(12) 0.25064(9) 0.72399(7) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.14555(13) 0.19315(10) 0.77659(7) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.15802(14) 0.10130(10) 0.75782(7) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.158311 0.062847 0.793205 0.030 Uiso 1 1 calc R U . . .
C4 C 0.16999(14) 0.06513(10) 0.68862(8) 0.0262(3) Uani 1 1 d . . . . .
H4 H 0.173992 0.001121 0.676321 0.031 Uiso 1 1 calc R U . . .
C5 C 0.17609(13) 0.12283(10) 0.63749(7) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.186840 0.098592 0.590198 0.029 Uiso 1 1 calc R U . . .
C6 C 0.16673(12) 0.21606(10) 0.65407(7) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.13998(15) 0.22502(10) 0.85425(7) 0.0250(3) Uani 1 1 d . . . . .
C8 C 0.01776(16) 0.18595(11) 0.88694(8) 0.0286(3) Uani 1 1 d . . . . .
C9 C 0.01892(17) 0.20785(12) 0.96008(8) 0.0341(3) Uani 1 1 d . . . . .
H9 H -0.062912 0.181054 0.983036 0.041 Uiso 1 1 calc R U . . .
C10 C 0.13755(18) 0.26796(13) 0.99944(8) 0.0370(4) Uani 1 1 d . . . . .
H10 H 0.137088 0.281750 1.049150 0.044 Uiso 1 1 calc R U . . .
C11 C 0.25725(17) 0.30818(12) 0.96643(8) 0.0343(3) Uani 1 1 d . . . . .
H11 H 0.337956 0.350258 0.993854 0.041 Uiso 1 1 calc R U . . .
C12 C 0.26107(15) 0.28787(11) 0.89370(8) 0.0285(3) Uani 1 1 d . . . . .
C13 C -0.11560(16) 0.12132(12) 0.84487(8) 0.0330(3) Uani 1 1 d . . . . .
H13 H -0.103081 0.130461 0.794707 0.040 Uiso 1 1 calc R U . . .
C14 C -0.23719(18) 0.15169(16) 0.86817(9) 0.0450(4) Uani 1 1 d . . . . .
H14A H -0.316433 0.116508 0.834698 0.067 Uiso 1 1 calc R U . . .
H14B H -0.212605 0.222706 0.869727 0.067 Uiso 1 1 calc R U . . .
H14C H -0.260365 0.135284 0.914991 0.067 Uiso 1 1 calc R U . . .
C15 C -0.1485(2) 0.01235(14) 0.84724(10) 0.0469(4) Uani 1 1 d . . . . .
H15A H -0.074227 -0.007936 0.827540 0.070 Uiso 1 1 calc R U . . .
H15B H -0.234721 -0.026205 0.819630 0.070 Uiso 1 1 calc R U . . .
H15C H -0.157523 0.001139 0.896074 0.070 Uiso 1 1 calc R U . . .
C16 C 0.39361(16) 0.33251(12) 0.85836(8) 0.0327(3) Uani 1 1 d . . . . .
H16 H 0.366958 0.337947 0.809651 0.039 Uiso 1 1 calc R U . . .
C17 C 0.47753(18) 0.26473(16) 0.85118(10) 0.0462(4) Uani 1 1 d . . . . .
H17A H 0.503820 0.256179 0.897990 0.069 Uiso 1 1 calc R U . . .
H17B H 0.560261 0.293981 0.826688 0.069 Uiso 1 1 calc R U . . .
H17C H 0.422293 0.200604 0.824249 0.069 Uiso 1 1 calc R U . . .
C18 C 0.48005(19) 0.43607(15) 0.89440(10) 0.0499(4) Uani 1 1 d . . . . .
H18A H 0.422918 0.477152 0.900124 0.075 Uiso 1 1 calc R U . . .
H18B H 0.556272 0.464549 0.865581 0.075 Uiso 1 1 calc R U . . .
H18C H 0.516470 0.432987 0.940647 0.075 Uiso 1 1 calc R U . . .
C19 C 0.19274(13) 0.27516(10) 0.59483(7) 0.0213(3) Uani 1 1 d . . . . .
C20 C 0.32828(14) 0.33593(10) 0.58697(7) 0.0238(3) Uani 1 1 d . . . . .
C21 C 0.35550(14) 0.38424(10) 0.52912(8) 0.0274(3) Uani 1 1 d . . . . .
H21 H 0.446532 0.425860 0.523656 0.033 Uiso 1 1 calc R U . . .
C22 C 0.25208(16) 0.37270(11) 0.47931(8) 0.0298(3) Uani 1 1 d . . . . .
H22 H 0.272398 0.406039 0.439985 0.036 Uiso 1 1 calc R U . . .
C23 C 0.11875(15) 0.31229(11) 0.48704(7) 0.0272(3) Uani 1 1 d . . . . .
H23 H 0.048135 0.304409 0.452735 0.033 Uiso 1 1 calc R U . . .
C24 C 0.08713(14) 0.26299(10) 0.54457(7) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.44503(14) 0.35072(11) 0.64043(8) 0.0277(3) Uani 1 1 d . . . . .
H25 H 0.408736 0.303815 0.674181 0.033 Uiso 1 1 calc R U . . .
C26 C 0.56557(17) 0.32898(14) 0.60661(10) 0.0412(4) Uani 1 1 d . . . . .
H26A H 0.532510 0.263132 0.578234 0.062 Uiso 1 1 calc R U . . .
H26B H 0.633029 0.332000 0.643394 0.062 Uiso 1 1 calc R U . . .
H26C H 0.608543 0.377851 0.576478 0.062 Uiso 1 1 calc R U . . .
C27 C 0.49389(16) 0.45485(13) 0.68230(9) 0.0398(4) Uani 1 1 d . . . . .
H27A H 0.561330 0.460521 0.719922 0.060 Uiso 1 1 calc R U . . .
H27B H 0.415440 0.468644 0.702818 0.060 Uiso 1 1 calc R U . . .
H27C H 0.536250 0.502198 0.651010 0.060 Uiso 1 1 calc R U . . .
C28 C -0.05987(14) 0.19648(10) 0.55095(7) 0.0253(3) Uani 1 1 d . . . . .
H28 H -0.064515 0.174391 0.597740 0.030 Uiso 1 1 calc R U . . .
C29 C -0.16169(16) 0.24968(12) 0.54789(10) 0.0382(4) Uani 1 1 d . . . . .
H29A H -0.131171 0.310419 0.582354 0.057 Uiso 1 1 calc R U . . .
H29B H -0.252471 0.207092 0.558681 0.057 Uiso 1 1 calc R U . . .
H29C H -0.166847 0.265699 0.500673 0.057 Uiso 1 1 calc R U . . .
C30 C -0.10211(17) 0.10516(12) 0.49465(9) 0.0385(4) Uani 1 1 d . . . . .
H30A H -0.100343 0.124610 0.448142 0.058 Uiso 1 1 calc R U . . .
H30B H -0.195065 0.062002 0.501754 0.058 Uiso 1 1 calc R U . . .
H30C H -0.038109 0.070087 0.497792 0.058 Uiso 1 1 calc R U . . .
C31 C -0.06927(15) 0.31876(10) 0.74041(8) 0.0341(4) Uani 0.37(2) 1 d . . P A 3
N1 N -0.18736(17) 0.29546(14) 0.73768(11) 0.0478(5) Uani 0.37(2) 1 d . . P A 3
C32 C 0.57718(17) 0.74211(14) 0.87452(9) 0.0408(4) Uani 1 1 d . . . . .
H32A H 0.668803 0.794012 0.885428 0.049 Uiso 1 1 calc R U . . .
H32B H 0.586716 0.677593 0.875625 0.049 Uiso 1 1 calc R U . . .
C33 C 0.48022(19) 0.75880(14) 0.92746(9) 0.0424(4) Uani 1 1 d . . . . .
H33A H 0.520447 0.765879 0.975511 0.051 Uiso 1 1 calc R U . . .
H33B H 0.463451 0.820041 0.922944 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2603(2) 0.68626(16) 0.96690(9) 0.0468(4) Uani 1 1 d . . . . .
H34A H 0.244260 0.748925 0.967270 0.056 Uiso 1 1 calc R U . . .
H34B H 0.298560 0.686699 1.014144 0.056 Uiso 1 1 calc R U . . .
C35 C 0.12709(19) 0.60128(15) 0.94982(9) 0.0428(4) Uani 1 1 d . . . . .
H35A H 0.144655 0.538659 0.940174 0.051 Uiso 1 1 calc R U . . .
H35B H 0.068098 0.598638 0.990034 0.051 Uiso 1 1 calc R U . . .
C36 C -0.06566(17) 0.53668(13) 0.86954(9) 0.0375(3) Uani 1 1 d . . . . .
H36A H -0.127998 0.532687 0.908392 0.045 Uiso 1 1 calc R U . . .
H36B H -0.049780 0.473503 0.859077 0.045 Uiso 1 1 calc R U . . .
C37 C -0.12900(17) 0.55523(14) 0.80579(9) 0.0412(4) Uani 1 1 d . . . . .
H37A H -0.219039 0.502561 0.791918 0.049 Uiso 1 1 calc R U . . .
H37B H -0.143650 0.618871 0.816039 0.049 Uiso 1 1 calc R U . . .
C38 C -0.09574(16) 0.56420(13) 0.68508(9) 0.0360(3) Uani 1 1 d . . . . .
H38A H -0.097923 0.631206 0.686015 0.043 Uiso 1 1 calc R U . . .
H38B H -0.190833 0.516630 0.676048 0.043 Uiso 1 1 calc R U . . .
C39 C -0.00847(16) 0.54238(11) 0.62830(8) 0.0323(3) Uani 1 1 d . . . . .
H39A H -0.000550 0.477488 0.629904 0.039 Uiso 1 1 calc R U . . .
H39B H -0.051523 0.539968 0.581794 0.039 Uiso 1 1 calc R U . . .
C40 C 0.21570(17) 0.59066(12) 0.59103(8) 0.0327(3) Uani 1 1 d . . . . .
H40A H 0.181444 0.583675 0.541788 0.039 Uiso 1 1 calc R U . . .
H40B H 0.220900 0.526828 0.598592 0.039 Uiso 1 1 calc R U . . .
C41 C 0.35538(17) 0.66895(12) 0.60413(8) 0.0349(3) Uani 1 1 d . . . . .
H41A H 0.415294 0.657307 0.566804 0.042 Uiso 1 1 calc R U . . .
H41B H 0.348285 0.734259 0.603318 0.042 Uiso 1 1 calc R U . . .
C42 C 0.54851(17) 0.73614(13) 0.68458(9) 0.0374(3) Uani 1 1 d . . . . .
H42A H 0.547502 0.803708 0.687222 0.045 Uiso 1 1 calc R U . . .
H42B H 0.606197 0.724600 0.646079 0.045 Uiso 1 1 calc R U . . .
C43 C 0.60678(16) 0.72510(13) 0.75307(9) 0.0385(4) Uani 1 1 d . . . . .
H43A H 0.607700 0.657528 0.750530 0.046 Uiso 1 1 calc R U . . .
H43B H 0.702236 0.771878 0.762818 0.046 Uiso 1 1 calc R U . . .
C44A C 0.2361(6) 0.9576(4) 0.8895(3) 0.0447(13) Uani 0.803(4) 1 d D . P B 1
C45A C 0.1287(7) 0.8819(6) 0.8563(4) 0.0578(17) Uani 0.803(4) 1 d D . P B 1
H45A H 0.041096 0.867603 0.875006 0.069 Uiso 0.803(4) 1 calc R U P B 1
C46A C 0.1441(6) 0.8235(3) 0.7941(3) 0.0671(12) Uani 0.803(4) 1 d D . P B 1
H46A H 0.068887 0.767868 0.772624 0.081 Uiso 0.803(4) 1 calc R U P B 1
C47A C 0.2691(9) 0.8480(6) 0.7648(3) 0.073(2) Uani 0.803(4) 1 d D . P B 1
H47A H 0.278953 0.811157 0.721581 0.088 Uiso 0.803(4) 1 calc R U P B 1
C48A C 0.3784(6) 0.9244(4) 0.7973(3) 0.0686(12) Uani 0.803(4) 1 d D . P B 1
H48A H 0.465370 0.939765 0.777733 0.082 Uiso 0.803(4) 1 calc R U P B 1
C49A C 0.3625(4) 0.9792(3) 0.8585(2) 0.0561(9) Uani 0.803(4) 1 d D . P B 1
H49A H 0.439181 1.033340 0.880557 0.067 Uiso 0.803(4) 1 calc R U P B 1
C50A C 0.2236(4) 1.0239(2) 0.95401(15) 0.0682(8) Uani 0.803(4) 1 d D . P B 1
H50A H 0.134256 0.994575 0.973015 0.102 Uiso 0.803(4) 1 calc R U P B 1
H50B H 0.231571 1.088005 0.942001 0.102 Uiso 0.803(4) 1 calc R U P B 1
H50C H 0.296859 1.032431 0.989285 0.102 Uiso 0.803(4) 1 calc R U P B 1
C44B C 0.2740(18) 0.9557(16) 0.8794(8) 0.038(6) Uani 0.197(4) 1 d D . P B 2
C45B C 0.3537(17) 0.9367(14) 0.8303(9) 0.064(5) Uani 0.197(4) 1 d D . P B 2
H45B H 0.450324 0.968902 0.837205 0.077 Uiso 0.197(4) 1 calc R U P B 2
C46B C 0.2986(18) 0.871(2) 0.7690(11) 0.069(9) Uani 0.197(4) 1 d D . P B 2
H46B H 0.357442 0.859354 0.734001 0.083 Uiso 0.197(4) 1 calc R U P B 2
C47B C 0.1592(19) 0.8214(10) 0.7586(8) 0.053(4) Uani 0.197(4) 1 d D . P B 2
H47B H 0.122863 0.777614 0.715888 0.063 Uiso 0.197(4) 1 calc R U P B 2
C48B C 0.0715(13) 0.8344(11) 0.8089(10) 0.060(4) Uani 0.197(4) 1 d D . P B 2
H48B H -0.025375 0.804911 0.801356 0.072 Uiso 0.197(4) 1 calc R U P B 2
C49B C 0.135(2) 0.893(2) 0.8713(14) 0.078(12) Uani 0.197(4) 1 d D . P B 2
H49B H 0.081115 0.891937 0.911150 0.093 Uiso 0.197(4) 1 calc R U P B 2
C50B C 0.3354(17) 1.0238(9) 0.9464(6) 0.0682(8) Uani 0.197(4) 1 d D . P B 2
H50D H 0.433645 1.034700 0.951217 0.102 Uiso 0.197(4) 1 calc R U P B 2
H50E H 0.290115 0.994590 0.986226 0.102 Uiso 0.197(4) 1 calc R U P B 2
H50F H 0.322870 1.086769 0.945791 0.102 Uiso 0.197(4) 1 calc R U P B 2
C51 C 0.58249(18) 0.99638(16) 0.61841(10) 0.0463(4) Uani 1 1 d . . . . .
C52 C 0.5677(2) 0.91863(17) 0.56287(10) 0.0593(6) Uani 1 1 d . . . . .
H52 H 0.488225 0.894496 0.531399 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6685(3) 0.87730(15) 0.55403(11) 0.0626(7) Uani 1 1 d . . . . .
H53 H 0.657998 0.825120 0.516265 0.075 Uiso 1 1 calc R U . . .
C54 C 0.7831(2) 0.91080(16) 0.59910(13) 0.0583(6) Uani 1 1 d . . . . .
H54 H 0.851574 0.881650 0.593001 0.070 Uiso 1 1 calc R U . . .
C55 C 0.79835(19) 0.98572(16) 0.65242(11) 0.0499(4) Uani 1 1 d . . . . .
H55 H 0.878005 1.009092 0.683703 0.060 Uiso 1 1 calc R U . . .
C56 C 0.70055(18) 1.02832(13) 0.66192(9) 0.0396(4) Uani 1 1 d . . . . .
H56 H 0.714360 1.081319 0.699489 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4754(3) 1.0411(3) 0.62932(18) 0.0927(11) Uani 1 1 d . . . . .
H57A H 0.516065 1.107702 0.656086 0.139 Uiso 1 1 calc R U . . .
H57B H 0.402667 1.001038 0.655443 0.139 Uiso 1 1 calc R U . . .
H57C H 0.436669 1.044171 0.583643 0.139 Uiso 1 1 calc R U . . .
O1 O 0.15649(11) 0.41481(8) 0.81880(5) 0.0323(2) Uani 1 1 d . . . . .
O2 O 0.15297(11) 0.42483(8) 0.68834(6) 0.0319(2) Uani 1 1 d . . . . .
O3 O 0.52443(11) 0.74432(9) 0.80718(6) 0.0359(2) Uani 1 1 d . . . . .
O4 O 0.35470(12) 0.67750(9) 0.91587(6) 0.0379(3) Uani 1 1 d . . . . .
O5 O 0.06080(11) 0.61499(9) 0.88954(6) 0.0350(2) Uani 1 1 d . . . . .
O6 O -0.03967(10) 0.55717(9) 0.75052(6) 0.0335(2) Uani 1 1 d . . . . .
O7 O 0.12432(11) 0.61684(7) 0.63777(5) 0.0305(2) Uani 1 1 d . . . . .
O8 O 0.41282(11) 0.66689(8) 0.67086(6) 0.0335(2) Uani 1 1 d . . . . .
P1 P 0.11488(3) 0.36617(2) 0.74549(2) 0.02193(9) Uani 1 1 d . . . . .
K1 K 0.23883(3) 0.60778(2) 0.77710(2) 0.02717(9) Uani 1 1 d . . . . .
N1A N -0.06927(15) 0.31876(10) 0.74041(8) 0.0341(4) Uani 0.63(2) 1 d . . P A 4
C31A C -0.18736(17) 0.29546(14) 0.73768(11) 0.0478(5) Uani 0.63(2) 1 d . . P A 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
_geom_angle_publ_flag
C2 C1 P1 120.46(10) . . ?
C6 C1 C2 119.19(12) . . ?
C6 C1 P1 120.32(10) . . ?
C1 C2 C7 125.17(12) . . ?
C3 C2 C1 119.37(12) . . ?
C3 C2 C7 115.37(12) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.22(13) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.50(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.23(12) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C19 125.41(12) . . ?
C5 C6 C1 119.31(12) . . ?
C5 C6 C19 115.05(11) . . ?
C8 C7 C2 119.63(13) . . ?
C8 C7 C12 121.01(13) . . ?
C12 C7 C2 119.18(12) . . ?
C7 C8 C13 121.77(13) . . ?
C9 C8 C7 118.65(14) . . ?
C9 C8 C13 119.57(13) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.85(14) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.06(14) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.05(15) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 121.33(13) . . ?
C11 C12 C7 118.34(14) . . ?
C11 C12 C16 120.33(14) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C14 112.25(13) . . ?
C14 C13 H13 107.3 . . ?
C15 C13 C8 112.34(14) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 110.14(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 106.9 . . ?
C12 C16 C17 111.19(14) . . ?
C12 C16 C18 113.27(13) . . ?
C17 C16 H16 106.9 . . ?
C18 C16 H16 106.9 . . ?
C18 C16 C17 111.15(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C6 118.35(12) . . ?
C24 C19 C6 120.98(12) . . ?
C24 C19 C20 120.39(12) . . ?
C19 C20 C25 121.72(12) . . ?
C21 C20 C19 118.92(13) . . ?
C21 C20 C25 119.36(12) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.11(13) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.80(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.82(13) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C28 121.62(12) . . ?
C23 C24 C19 118.97(13) . . ?
C23 C24 C28 119.41(12) . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.55(12) . . ?
C20 C25 C27 110.77(12) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.11(13) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28 107.7 . . ?
C24 C28 C29 112.41(12) . . ?
C24 C28 C30 111.33(12) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C30 C28 C29 109.76(13) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 174.87(14) . . ?
H32A C32 H32B 108.4 . . ?
C33 C32 H32A 110.0 . . ?
C33 C32 H32B 110.0 . . ?
O3 C32 H32A 110.0 . . ?
O3 C32 H32B 110.0 . . ?
O3 C32 C33 108.40(14) . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O4 C33 C32 109.03(14) . . ?
O4 C33 H33A 109.9 . . ?
O4 C33 H33B 109.9 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
O4 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
O4 C34 C35 109.56(14) . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O5 C35 C34 108.10(15) . . ?
O5 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
O5 C36 H36A 110.0 . . ?
O5 C36 H36B 110.0 . . ?
O5 C36 C37 108.66(14) . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
O6 C37 C36 108.61(13) . . ?
O6 C37 H37A 110.0 . . ?
O6 C37 H37B 110.0 . . ?
H38A C38 H38B 108.3 . . ?
C39 C38 H38A 110.0 . . ?
C39 C38 H38B 110.0 . . ?
O6 C38 H38A 110.0 . . ?
O6 C38 H38B 110.0 . . ?
O6 C38 C39 108.70(12) . . ?
C38 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
O7 C39 C38 109.58(12) . . ?
O7 C39 H39A 109.8 . . ?
O7 C39 H39B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
O7 C40 H40A 109.8 . . ?
O7 C40 H40B 109.8 . . ?
O7 C40 C41 109.35(12) . . ?
C40 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O8 C41 C40 109.12(12) . . ?
O8 C41 H41A 109.9 . . ?
O8 C41 H41B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O8 C42 H42A 109.9 . . ?
O8 C42 H42B 109.9 . . ?
O8 C42 C43 109.01(13) . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O3 C43 C42 108.60(13) . . ?
O3 C43 H43A 110.0 . . ?
O3 C43 H43B 110.0 . . ?
C45A C44A C49A 117.8(5) . . ?
C45A C44A C50A 123.0(5) . . ?
C49A C44A C50A 119.0(5) . . ?
C44A C45A H45A 119.5 . . ?
C44A C45A C46A 121.1(6) . . ?
C46A C45A H45A 119.5 . . ?
C45A C46A H46A 120.4 . . ?
C47A C46A C45A 119.3(5) . . ?
C47A C46A H46A 120.4 . . ?
C46A C47A H47A 119.8 . . ?
C46A C47A K1 84.0(4) . . ?
C48A C47A C46A 120.4(5) . . ?
C48A C47A H47A 119.8 . . ?
C48A C47A K1 120.1(4) . . ?
K1 C47A H47A 66.5 . . ?
C47A C48A H48A 120.2 . . ?
C47A C48A C49A 119.6(4) . . ?
C49A C48A H48A 120.2 . . ?
C44A C49A H49A 119.1 . . ?
C48A C49A C44A 121.7(4) . . ?
C48A C49A H49A 119.1 . . ?
C44A C50A H50A 109.5 . . ?
C44A C50A H50B 109.5 . . ?
C44A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C45B C44B C49B 116.1(14) . . ?
C45B C44B C50B 120.5(14) . . ?
C49B C44B C50B 122.1(15) . . ?
C44B C45B H45B 119.4 . . ?
C44B C45B C46B 121.2(15) . . ?
C46B C45B H45B 119.4 . . ?
C45B C46B H46B 119.8 . . ?
C47B C46B C45B 120.5(16) . . ?
C47B C46B H46B 119.8 . . ?
C46B C47B H47B 119.4 . . ?
C48B C47B C46B 121.2(14) . . ?
C48B C47B H47B 119.4 . . ?
C47B C48B H48B 122.4 . . ?
C47B C48B C49B 115.2(13) . . ?
C49B C48B H48B 122.4 . . ?
C44B C49B H49B 118.1 . . ?
C48B C49B C44B 123.8(17) . . ?
C48B C49B H49B 118.1 . . ?
C44B C50B H50D 109.5 . . ?
C44B C50B H50E 109.5 . . ?
C44B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C52 C51 C57 121.1(2) . . ?
C56 C51 C52 117.01(19) . . ?
C56 C51 C57 121.9(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.69(18) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.5(2) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 120.9(2) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.1 . . ?
C55 C56 C51 121.76(18) . . ?
C55 C56 H56 119.1 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P1 O1 K1 91.31(5) . . ?
P1 O2 K1 95.20(5) . . ?
C32 O3 K1 111.83(9) . . ?
C43 O3 C32 112.50(13) . . ?
C43 O3 K1 110.12(9) . . ?
C33 O4 K1 118.19(9) . . ?
C34 O4 C33 111.90(13) . . ?
C34 O4 K1 114.86(9) . . ?
C35 O5 K1 105.84(9) . . ?
C36 O5 C35 111.47(13) . . ?
C36 O5 K1 106.95(8) . . ?
C37 O6 C38 113.55(12) . . ?
C37 O6 K1 121.51(9) . . ?
C38 O6 K1 121.68(9) . . ?
C39 O7 K1 105.58(8) . . ?
C40 O7 C39 110.82(11) . . ?
C40 O7 K1 102.37(8) . . ?
C41 O8 K1 119.11(9) . . ?
C42 O8 C41 111.69(12) . . ?
C42 O8 K1 122.70(9) . . ?
C1 P1 K1 148.59(4) . . ?
C31 P1 C1 99.22(6) . . ?
C31 P1 K1 112.00(5) . . ?
O1 P1 C1 113.67(6) . . ?
O1 P1 C31 105.54(7) . . ?
O1 P1 O2 119.36(7) . . ?
O1 P1 K1 62.07(4) . . ?
O1 P1 N1A 105.54(7) . . ?
O2 P1 C1 111.03(6) . . ?
O2 P1 C31 105.40(7) . . ?
O2 P1 K1 58.28(4) . . ?
O2 P1 N1A 105.40(7) . . ?
N1A P1 C1 99.22(6) . . ?
N1A P1 K1 112.00(5) . . ?
O1 K1 C47A 162.68(9) . . ?
O1 K1 O3 119.84(3) . . ?
O1 K1 O7 116.31(3) . . ?
O1 K1 P1 26.62(2) . . ?
O2 K1 C47A 137.16(12) . . ?
O2 K1 O1 52.86(3) . . ?
O2 K1 O3 125.93(3) . . ?
O2 K1 O4 134.98(4) . . ?
O2 K1 O5 112.86(3) . . ?
O2 K1 O7 67.81(3) . . ?
O2 K1 P1 26.52(2) . . ?
O3 K1 C47A 68.32(15) . . ?
O3 K1 O7 111.99(3) . . ?
O3 K1 P1 130.11(3) . . ?
O4 K1 C47A 87.78(12) . . ?
O4 K1 O1 84.85(3) . . ?
O4 K1 O3 58.52(3) . . ?
O4 K1 O5 61.00(3) . . ?
O4 K1 O7 157.20(3) . . ?
O4 K1 P1 111.04(3) . . ?
O5 K1 C47A 87.86(9) . . ?
O5 K1 O1 74.86(3) . . ?
O5 K1 O3 114.88(3) . . ?
O5 K1 O7 114.11(3) . . ?
O5 K1 P1 92.16(3) . . ?
O6 K1 C47A 87.27(15) . . ?
O6 K1 O1 82.86(3) . . ?
O6 K1 O2 74.28(3) . . ?
O6 K1 O3 155.39(4) . . ?
O6 K1 O4 119.74(3) . . ?
O6 K1 O5 58.82(3) . . ?
O6 K1 O7 59.06(3) . . ?
O6 K1 O8 118.94(3) . . ?
O6 K1 P1 74.42(3) . . ?
O7 K1 C47A 69.52(12) . . ?
O7 K1 P1 90.95(2) . . ?
O8 K1 C47A 72.31(9) . . ?
O8 K1 O1 124.97(3) . . ?
O8 K1 O2 83.28(3) . . ?
O8 K1 O3 57.82(3) . . ?
O8 K1 O4 116.26(4) . . ?
O8 K1 O5 160.17(4) . . ?
O8 K1 O7 59.88(3) . . ?
O8 K1 P1 106.41(3) . . ?
P1 K1 C47A 158.43(15) . . ?
C31A N1A P1 174.87(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.414(2) . ?
C1 C6 1.4129(19) . ?
C1 P1 1.8251(13) . ?
C2 C3 1.394(2) . ?
C2 C7 1.5080(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(2) . ?
C6 C19 1.5077(19) . ?
C7 C8 1.400(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.398(2) . ?
C8 C13 1.525(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(2) . ?
C12 C16 1.523(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.531(2) . ?
C13 C15 1.525(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.529(2) . ?
C16 C18 1.527(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4079(19) . ?
C19 C24 1.406(2) . ?
C20 C21 1.390(2) . ?
C20 C25 1.523(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C28 1.5215(19) . ?
C25 H25 1.0000 . ?
C25 C26 1.526(2) . ?
C25 C27 1.527(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.525(2) . ?
C28 C30 1.522(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.155(2) . ?
C31 P1 1.7950(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.495(3) . ?
C32 O3 1.416(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 O4 1.420(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(3) . ?
C34 O4 1.420(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O5 1.423(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.495(3) . ?
C36 O5 1.419(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 O6 1.417(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.496(2) . ?
C38 O6 1.419(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 O7 1.4245(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.500(2) . ?
C40 O7 1.4239(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 O8 1.424(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.504(3) . ?
C42 O8 1.421(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 O3 1.413(2) . ?
C44A C45A 1.345(8) . ?
C44A C49A 1.404(6) . ?
C44A C50A 1.496(5) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.410(9) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.374(7) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.356(9) . ?
C47A K1 3.478(7) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.371(6) . ?
C49A H49A 0.9500 . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C44B C45B 1.325(17) . ?
C44B C49B 1.416(17) . ?
C44B C50B 1.495(13) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.388(18) . ?
C46B H46B 0.9500 . ?
C46B C47B 1.376(15) . ?
C47B H47B 0.9500 . ?
C47B C48B 1.374(16) . ?
C48B H48B 0.9500 . ?
C48B C49B 1.382(18) . ?
C49B H49B 0.9500 . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51 C52 1.408(3) . ?
C51 C56 1.379(3) . ?
C51 C57 1.479(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.353(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.368(3) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O1 P1 1.4726(11) . ?
O1 K1 2.9039(11) . ?
O2 P1 1.4735(11) . ?
O2 K1 2.8066(11) . ?
O3 K1 2.9481(12) . ?
O4 K1 2.8171(11) . ?
O5 K1 2.8769(11) . ?
O6 K1 2.7556(11) . ?
O7 K1 2.9717(11) . ?
O8 K1 2.7813(11) . ?
P1 K1 3.2859(5) . ?
P1 N1A 1.7950(15) . ?
N1A C31A 1.155(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.4(2) . . . . ?
C1 C2 C7 C8 105.33(16) . . . . ?
C1 C2 C7 C12 -79.56(18) . . . . ?
C1 C6 C19 C20 84.91(16) . . . . ?
C1 C6 C19 C24 -101.17(15) . . . . ?
C2 C1 C6 C5 4.65(19) . . . . ?
C2 C1 C6 C19 -169.55(12) . . . . ?
C2 C1 P1 C31 -83.32(11) . . . . ?
C2 C1 P1 O1 28.24(13) . . . . ?
C2 C1 P1 O2 166.15(10) . . . . ?
C2 C1 P1 K1 102.97(11) . . . . ?
C2 C1 P1 N1A -83.32(11) . . . . ?
C2 C3 C4 C5 3.0(2) . . . . ?
C2 C7 C8 C9 172.92(13) . . . . ?
C2 C7 C8 C13 -7.6(2) . . . . ?
C2 C7 C12 C11 -173.33(13) . . . . ?
C2 C7 C12 C16 6.4(2) . . . . ?
C3 C2 C7 C8 -78.04(17) . . . . ?
C3 C2 C7 C12 97.07(16) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C4 C5 C6 C19 172.66(12) . . . . ?
C5 C6 C19 C20 -89.50(15) . . . . ?
C5 C6 C19 C24 84.42(15) . . . . ?
C6 C1 C2 C3 -3.40(19) . . . . ?
C6 C1 C2 C7 173.11(12) . . . . ?
C6 C1 P1 C31 94.64(11) . . . . ?
C6 C1 P1 O1 -153.80(10) . . . . ?
C6 C1 P1 O2 -15.89(13) . . . . ?
C6 C1 P1 K1 -79.07(13) . . . . ?
C6 C1 P1 N1A 94.64(11) . . . . ?
C6 C19 C20 C21 174.54(12) . . . . ?
C6 C19 C20 C25 -6.05(18) . . . . ?
C6 C19 C24 C23 -174.01(12) . . . . ?
C6 C19 C24 C28 5.15(18) . . . . ?
C7 C2 C3 C4 -177.28(13) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C7 C8 C13 C14 -133.57(15) . . . . ?
C7 C8 C13 C15 101.66(17) . . . . ?
C7 C12 C16 C17 -88.57(17) . . . . ?
C7 C12 C16 C18 145.41(16) . . . . ?
C8 C7 C12 C11 1.7(2) . . . . ?
C8 C7 C12 C16 -178.60(14) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C8 C13 C14 45.9(2) . . . . ?
C9 C8 C13 C15 -78.83(18) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C10 C11 C12 C16 -179.85(15) . . . . ?
C11 C12 C16 C17 91.12(18) . . . . ?
C11 C12 C16 C18 -34.9(2) . . . . ?
C12 C7 C8 C9 -2.1(2) . . . . ?
C12 C7 C8 C13 177.42(14) . . . . ?
C13 C8 C9 C10 -178.58(15) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C19 C20 C25 C26 126.67(15) . . . . ?
C19 C20 C25 C27 -109.57(15) . . . . ?
C19 C24 C28 C29 125.99(14) . . . . ?
C19 C24 C28 C30 -110.40(15) . . . . ?
C20 C19 C24 C23 -0.22(19) . . . . ?
C20 C19 C24 C28 178.95(12) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
C21 C20 C25 C26 -53.92(18) . . . . ?
C21 C20 C25 C27 69.84(16) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C22 C23 C24 C19 -0.2(2) . . . . ?
C22 C23 C24 C28 -179.34(13) . . . . ?
C23 C24 C28 C29 -54.85(17) . . . . ?
C23 C24 C28 C30 68.76(17) . . . . ?
C24 C19 C20 C21 0.58(19) . . . . ?
C24 C19 C20 C25 179.99(12) . . . . ?
C25 C20 C21 C22 180.00(13) . . . . ?
C32 C33 O4 C34 176.86(15) . . . . ?
C32 C33 O4 K1 -46.29(17) . . . . ?
C33 C32 O3 C43 -177.56(14) . . . . ?
C33 C32 O3 K1 -53.01(15) . . . . ?
C34 C35 O5 C36 179.31(13) . . . . ?
C34 C35 O5 K1 63.39(14) . . . . ?
C35 C34 O4 C33 176.95(15) . . . . ?
C35 C34 O4 K1 38.59(19) . . . . ?
C36 C37 O6 C38 173.86(13) . . . . ?
C36 C37 O6 K1 -26.24(18) . . . . ?
C37 C36 O5 C35 -179.51(13) . . . . ?
C37 C36 O5 K1 -64.26(13) . . . . ?
C38 C39 O7 C40 171.34(12) . . . . ?
C38 C39 O7 K1 61.22(12) . . . . ?
C39 C38 O6 C37 -167.06(14) . . . . ?
C39 C38 O6 K1 33.07(16) . . . . ?
C40 C41 O8 C42 176.86(13) . . . . ?
C40 C41 O8 K1 -30.65(15) . . . . ?
C41 C40 O7 C39 -178.11(12) . . . . ?
C41 C40 O7 K1 -65.93(12) . . . . ?
C42 C43 O3 C32 -176.00(14) . . . . ?
C42 C43 O3 K1 58.52(14) . . . . ?
C43 C42 O8 C41 -175.87(13) . . . . ?
C43 C42 O8 K1 32.79(17) . . . . ?
C44A C45A C46A C47A -3.8(11) . . . . ?
C45A C44A C49A C48A -1.4(8) . . . . ?
C45A C46A C47A C48A 3.4(10) . . . . ?
C45A C46A C47A K1 124.9(6) . . . . ?
C46A C47A C48A C49A -2.1(9) . . . . ?
C47A C48A C49A C44A 1.0(7) . . . . ?
C49A C44A C45A C46A 2.8(10) . . . . ?
C50A C44A C45A C46A 177.6(6) . . . . ?
C50A C44A C49A C48A -176.5(4) . . . . ?
C44B C45B C46B C47B -2(4) . . . . ?
C45B C44B C49B C48B -18(5) . . . . ?
C45B C46B C47B C48B -2(3) . . . . ?
C46B C47B C48B C49B -5(3) . . . . ?
C47B C48B C49B C44B 15(4) . . . . ?
C49B C44B C45B C46B 10(4) . . . . ?
C50B C44B C45B C46B 177(2) . . . . ?
C50B C44B C49B C48B 175(3) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C52 C51 C56 C55 -0.9(3) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C56 0.1(3) . . . . ?
C54 C55 C56 C51 0.7(3) . . . . ?
C56 C51 C52 C53 0.4(3) . . . . ?
C57 C51 C52 C53 -179.4(2) . . . . ?
C57 C51 C56 C55 178.9(2) . . . . ?
O3 C32 C33 O4 66.57(18) . . . . ?
O4 C34 C35 O5 -71.94(19) . . . . ?
O5 C36 C37 O6 61.60(17) . . . . ?
O6 C38 C39 O7 -65.40(16) . . . . ?
O7 C40 C41 O8 69.13(16) . . . . ?
O8 C42 C43 O3 -60.95(17) . . . . ?
P1 C1 C2 C3 174.58(10) . . . . ?
P1 C1 C2 C7 -8.91(18) . . . . ?
P1 C1 C6 C5 -173.34(10) . . . . ?
P1 C1 C6 C19 12.47(18) . . . . ?
K1 C47A C48A C49A -103.6(4) . . . . ?
K1 O1 P1 C1 145.32(5) . . . . ?
K1 O1 P1 C31 -107.02(6) . . . . ?
K1 O1 P1 O2 11.19(7) . . . . ?
K1 O1 P1 N1A -107.02(6) . . . . ?
K1 O2 P1 C1 -146.86(5) . . . . ?
K1 O2 P1 C31 106.65(5) . . . . ?
K1 O2 P1 O1 -11.63(7) . . . . ?
K1 O2 P1 N1A 106.65(5) . . . . ?
