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#$Date: 2025-03-04 22:01:45 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298236 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717337.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_7717337
loop_
_publ_author_name
'Fener, Benjamin E.'
'Schüler, Philipp'
'Liebing, Phil'
'Görls, Helmar'
'Westerhausen, Matthias'
_publ_section_title
;
 Syntheses and structures of dimesitylphosphinite complexes of alkali
 metals and their catalytic activity in hydrophosphorylation reactions.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               197
_journal_paper_doi               10.1039/d4dt02721c
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C104 H104 K4 O8 P4, 2(C4 H10 O)'
_chemical_formula_sum            'C112 H124 K4 O10 P4'
_chemical_formula_weight         1910.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.6740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.4273(3)
_cell_length_b                   14.1933(2)
_cell_length_c                   28.3869(4)
_cell_measurement_reflns_used    29777
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.469
_cell_measurement_theta_min      1.948
_cell_volume                     10196.5(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29777
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11633
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0550
_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)+(0.0544P)²+17.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9389
_reflns_number_total             11633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02721c2.cif
_cod_data_source_block           fo7522
_cod_depositor_comments
'Adding full bibliography for 7717331--7717346.cif.'
_cod_database_code               7717337
_shelx_shelxl_version_number     2018/3
_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   0.976
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C53 = O5-C55
 1.43 with sigma of 0.02
 C53-C54 = C55-C56
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim O4A \\sim C49A \\sim C49 \\sim C50A \\sim C50 \\sim C51 \\sim C51A
\\sim C52A \\sim C52: within 2A with sigma of 0.009 and sigma for terminal
atoms of 0.018 within 2A
4. Same fragment restrains
{O3, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4A, C49A, C50A, C51A, C52A}
{O3, C45, C46, C47, C48} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4, C49, C50, C51, C52}
5. Others
 Sof(O4A)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=1-FVAR(1)
 Sof(O4)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C49A(H49C,H49D),
 C50A(H50C,H50D), C51A(H51C,H51D), C52A(H52C,H52D), C53(H53A,H53B), C55(H55A,
 H55B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C44(H44A,H44B,
 H44C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
K1 K 0.57689(2) 0.58485(4) 0.26165(2) 0.03914(13) Uani 1 1 d . . . . .
K2 K 0.51295(2) 0.38712(4) 0.32419(2) 0.03951(13) Uani 1 1 d . . . . .
P1 P 0.53011(2) 0.66910(4) 0.34632(2) 0.03387(13) Uani 1 1 d . . . . .
P2 P 0.36939(2) 0.37754(4) 0.20983(2) 0.03467(14) Uani 1 1 d . . . . .
O1 O 0.52051(6) 0.57075(11) 0.31929(5) 0.0365(3) Uani 1 1 d . . . . .
O2 O 0.43054(6) 0.37573(11) 0.23861(6) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.66000(8) 0.67378(16) 0.33967(9) 0.0672(6) Uani 1 1 d D . . . .
C45 C 0.70754(12) 0.6466(2) 0.37945(13) 0.0700(9) Uani 1 1 d D . . . .
H45A H 0.737541 0.652705 0.368451 0.084 Uiso 1 1 calc R U . . .
H45B H 0.705372 0.580188 0.389188 0.084 Uiso 1 1 calc R U . . .
C46 C 0.71499(17) 0.7101(3) 0.42327(15) 0.0939(13) Uani 1 1 d D . . . .
H46A H 0.752503 0.728844 0.440457 0.113 Uiso 1 1 calc R U . . .
H46B H 0.703430 0.679204 0.448477 0.113 Uiso 1 1 calc R U . . .
C47 C 0.68121(18) 0.7934(3) 0.3999(2) 0.1047(15) Uani 1 1 d D . . . .
H47A H 0.702515 0.851864 0.407493 0.126 Uiso 1 1 calc R U . . .
H47B H 0.652694 0.800036 0.412883 0.126 Uiso 1 1 calc R U . . .
C48 C 0.65880(15) 0.7740(3) 0.34396(18) 0.0912(13) Uani 1 1 d D . . . .
H48A H 0.622127 0.797793 0.327984 0.109 Uiso 1 1 calc R U . . .
H48B H 0.680418 0.804260 0.327203 0.109 Uiso 1 1 calc R U . . .
O4 O 0.5227(4) 0.2968(5) 0.4121(3) 0.0930(16) Uani 0.593(6) 1 d D U P A 1
C49 C 0.5633(4) 0.2324(6) 0.4364(3) 0.1100(19) Uani 0.593(6) 1 d D U P A 1
H49A H 0.593576 0.248220 0.426976 0.132 Uiso 0.593(6) 1 calc R U P A 1
H49B H 0.550829 0.168921 0.422524 0.132 Uiso 0.593(6) 1 calc R U P A 1
C50 C 0.5821(5) 0.2276(8) 0.4908(3) 0.135(3) Uani 0.593(6) 1 d D U P A 1
H50A H 0.618393 0.253162 0.507053 0.162 Uiso 0.593(6) 1 calc R U P A 1
H50B H 0.581484 0.162221 0.502640 0.162 Uiso 0.593(6) 1 calc R U P A 1
C51 C 0.5442(5) 0.2865(8) 0.5008(4) 0.126(3) Uani 0.593(6) 1 d D U P A 1
H51A H 0.518673 0.246846 0.508781 0.152 Uiso 0.593(6) 1 calc R U P A 1
H51B H 0.562494 0.327959 0.530398 0.152 Uiso 0.593(6) 1 calc R U P A 1
C52 C 0.5169(6) 0.3424(8) 0.4562(4) 0.124(2) Uani 0.593(6) 1 d D U P A 1
H52A H 0.531977 0.406692 0.460888 0.149 Uiso 0.593(6) 1 calc R U P A 1
H52B H 0.478990 0.347329 0.450475 0.149 Uiso 0.593(6) 1 calc R U P A 1
O4A O 0.5147(7) 0.3185(8) 0.4169(5) 0.111(3) Uani 0.407(6) 1 d D U P A 2
C49A C 0.5096(7) 0.2242(8) 0.4206(4) 0.126(3) Uani 0.407(6) 1 d D U P A 2
H49C H 0.521996 0.192094 0.396353 0.151 Uiso 0.407(6) 1 calc R U P A 2
H49D H 0.471740 0.208656 0.410845 0.151 Uiso 0.407(6) 1 calc R U P A 2
C50A C 0.5392(7) 0.1895(8) 0.4716(4) 0.132(3) Uani 0.407(6) 1 d D U P A 2
H50C H 0.565732 0.142211 0.471640 0.158 Uiso 0.407(6) 1 calc R U P A 2
H50D H 0.515497 0.160968 0.486603 0.158 Uiso 0.407(6) 1 calc R U P A 2
C51A C 0.5659(7) 0.2784(10) 0.5009(5) 0.120(3) Uani 0.407(6) 1 d D U P A 2
H51C H 0.565746 0.278593 0.535677 0.144 Uiso 0.407(6) 1 calc R U P A 2
H51D H 0.602860 0.283107 0.503433 0.144 Uiso 0.407(6) 1 calc R U P A 2
C52A C 0.5341(8) 0.3552(10) 0.4706(5) 0.115(3) Uani 0.407(6) 1 d D U P A 2
H52C H 0.555727 0.412734 0.474264 0.138 Uiso 0.407(6) 1 calc R U P A 2
H52D H 0.504279 0.369753 0.480773 0.138 Uiso 0.407(6) 1 calc R U P A 2
O5 O 0.6124(2) 0.9663(4) 0.55343(19) 0.190(2) Uani 1 1 d D . . . .
C1 C 0.46222(9) 0.69717(16) 0.34362(8) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.43633(9) 0.77974(16) 0.31519(9) 0.0380(5) Uani 1 1 d . . . . .
C3 C 0.46130(10) 0.84342(17) 0.29333(10) 0.0453(6) Uani 1 1 d . . . . .
H3 H 0.496913 0.832421 0.297541 0.054 Uiso 1 1 calc R U . . .
C4 C 0.43534(12) 0.9207(2) 0.26621(12) 0.0582(7) Uani 1 1 d . . . . .
H4 H 0.453013 0.961771 0.251596 0.070 Uiso 1 1 calc R U . . .
C5 C 0.38324(12) 0.9396(2) 0.25983(12) 0.0629(8) Uani 1 1 d . . . . .
H5 H 0.365843 0.993869 0.241436 0.076 Uiso 1 1 calc R U . . .
C6 C 0.35744(11) 0.8805(2) 0.27986(12) 0.0587(7) Uani 1 1 d . . . . .
H6 H 0.321947 0.893818 0.275259 0.070 Uiso 1 1 calc R U . . .
C7 C 0.38259(10) 0.79904(18) 0.30759(10) 0.0462(6) Uani 1 1 d . . . . .
C8 C 0.35604(10) 0.7357(2) 0.32753(12) 0.0577(7) Uani 1 1 d . . . . .
H8 H 0.320441 0.747922 0.322957 0.069 Uiso 1 1 calc R U . . .
C9 C 0.38037(11) 0.6578(2) 0.35305(12) 0.0545(7) Uani 1 1 d . . . . .
H9 H 0.361235 0.615792 0.365599 0.065 Uiso 1 1 calc R U . . .
C10 C 0.43357(10) 0.63702(18) 0.36167(9) 0.0421(5) Uani 1 1 d . . . . .
C11 C 0.45545(12) 0.5467(2) 0.38999(12) 0.0551(7) Uani 1 1 d . . . . .
H11A H 0.491865 0.537911 0.392652 0.083 Uiso 1 1 calc R U . . .
H11B H 0.433742 0.493507 0.371425 0.083 Uiso 1 1 calc R U . . .
H11C H 0.454968 0.550030 0.424291 0.083 Uiso 1 1 calc R U . . .
C12 C 0.56687(9) 0.65345(18) 0.41645(9) 0.0413(5) Uani 1 1 d . . . . .
C13 C 0.60173(9) 0.57464(19) 0.43793(9) 0.0441(6) Uani 1 1 d . . . . .
C14 C 0.61410(9) 0.50572(19) 0.40823(9) 0.0441(6) Uani 1 1 d . . . . .
H14 H 0.597874 0.509639 0.372068 0.053 Uiso 1 1 calc R U . . .
C15 C 0.64857(11) 0.4338(2) 0.42978(10) 0.0588(7) Uani 1 1 d . . . . .
H15 H 0.656357 0.389676 0.408487 0.071 Uiso 1 1 calc R U . . .
C16 C 0.67258(14) 0.4243(3) 0.48292(12) 0.0756(10) Uani 1 1 d . . . . .
H16 H 0.695744 0.373087 0.497634 0.091 Uiso 1 1 calc R U . . .
C17 C 0.66252(14) 0.4887(3) 0.51312(11) 0.0820(12) Uani 1 1 d . . . . .
H17 H 0.678700 0.481974 0.549160 0.098 Uiso 1 1 calc R U . . .
C18 C 0.62844(12) 0.5658(3) 0.49217(10) 0.0653(9) Uani 1 1 d . . . . .
C19 C 0.62168(16) 0.6373(3) 0.52339(11) 0.0948(14) Uani 1 1 d . . . . .
H19 H 0.636681 0.630370 0.559456 0.114 Uiso 1 1 calc R U . . .
C20 C 0.59373(15) 0.7166(3) 0.50224(12) 0.0862(12) Uani 1 1 d . . . . .
H20 H 0.592649 0.766732 0.523983 0.103 Uiso 1 1 calc R U . . .
C21 C 0.56629(11) 0.7264(2) 0.44888(10) 0.0574(7) Uani 1 1 d . . . . .
C22 C 0.53809(13) 0.8182(2) 0.42952(12) 0.0682(9) Uani 1 1 d . . . . .
H22A H 0.541246 0.835026 0.397331 0.102 Uiso 1 1 calc R U . . .
H22B H 0.554002 0.867819 0.454809 0.102 Uiso 1 1 calc R U . . .
H22C H 0.500673 0.811458 0.423825 0.102 Uiso 1 1 calc R U . . .
C23 C 0.34493(9) 0.26697(16) 0.17182(8) 0.0364(5) Uani 1 1 d . . . . .
C24 C 0.37753(10) 0.19282(16) 0.16506(9) 0.0405(5) Uani 1 1 d . . . . .
C25 C 0.43300(10) 0.18779(17) 0.19256(9) 0.0434(5) Uani 1 1 d . . . . .
H25 H 0.449867 0.234935 0.217229 0.052 Uiso 1 1 calc R U . . .
C26 C 0.46308(12) 0.11695(19) 0.18464(11) 0.0550(7) Uani 1 1 d . . . . .
H26 H 0.500255 0.116813 0.203136 0.066 Uiso 1 1 calc R U . . .
C27 C 0.43931(15) 0.0445(2) 0.14934(13) 0.0671(8) Uani 1 1 d . . . . .
H27 H 0.460128 -0.004814 0.144110 0.081 Uiso 1 1 calc R U . . .
C28 C 0.38645(15) 0.0461(2) 0.12302(12) 0.0671(9) Uani 1 1 d . . . . .
H28 H 0.370441 -0.003411 0.099636 0.080 Uiso 1 1 calc R U . . .
C29 C 0.35407(12) 0.11892(18) 0.12905(10) 0.0514(6) Uani 1 1 d . . . . .
C30 C 0.29924(13) 0.1207(2) 0.10044(11) 0.0628(8) Uani 1 1 d . . . . .
H30 H 0.283156 0.071688 0.076738 0.075 Uiso 1 1 calc R U . . .
C31 C 0.26941(12) 0.1914(2) 0.10642(10) 0.0585(7) Uani 1 1 d . . . . .
H31 H 0.232526 0.191251 0.086460 0.070 Uiso 1 1 calc R U . . .
C32 C 0.29095(10) 0.26588(19) 0.14127(9) 0.0443(6) Uani 1 1 d . . . . .
C33 C 0.25472(10) 0.3435(2) 0.14294(11) 0.0577(7) Uani 1 1 d . . . . .
H33A H 0.268126 0.403869 0.136158 0.087 Uiso 1 1 calc R U . . .
H33B H 0.253012 0.345313 0.176784 0.087 Uiso 1 1 calc R U . . .
H33C H 0.219307 0.332231 0.116980 0.087 Uiso 1 1 calc R U . . .
C34 C 0.34162(9) 0.36213(17) 0.26069(9) 0.0389(5) Uani 1 1 d . . . . .
C35 C 0.30847(9) 0.43615(19) 0.26668(10) 0.0448(6) Uani 1 1 d . . . . .
C36 C 0.29413(10) 0.5173(2) 0.23491(12) 0.0539(7) Uani 1 1 d . . . . .
H36 H 0.306754 0.523922 0.208277 0.065 Uiso 1 1 calc R U . . .
C37 C 0.26241(12) 0.5862(2) 0.24187(14) 0.0682(9) Uani 1 1 d . . . . .
H37 H 0.253228 0.639276 0.219783 0.082 Uiso 1 1 calc R U . . .
C38 C 0.24342(12) 0.5796(3) 0.28087(16) 0.0761(11) Uani 1 1 d . . . . .
H38 H 0.221956 0.628198 0.285627 0.091 Uiso 1 1 calc R U . . .
C39 C 0.25587(11) 0.5034(3) 0.31179(14) 0.0711(10) Uani 1 1 d . . . . .
H39 H 0.242586 0.498798 0.338059 0.085 Uiso 1 1 calc R U . . .
C40 C 0.28831(10) 0.4298(2) 0.30604(11) 0.0546(7) Uani 1 1 d . . . . .
C41 C 0.30110(11) 0.3508(3) 0.33800(11) 0.0611(8) Uani 1 1 d . . . . .
H41 H 0.286882 0.344722 0.363531 0.073 Uiso 1 1 calc R U . . .
C42 C 0.33346(12) 0.2829(2) 0.33303(10) 0.0577(7) Uani 1 1 d . . . . .
H42 H 0.342134 0.230770 0.355763 0.069 Uiso 1 1 calc R U . . .
C43 C 0.35482(10) 0.28756(19) 0.29470(9) 0.0450(6) Uani 1 1 d . . . . .
C44 C 0.39086(12) 0.2092(2) 0.29367(11) 0.0562(7) Uani 1 1 d . . . . .
H44A H 0.424012 0.235615 0.294009 0.084 Uiso 1 1 calc R U . . .
H44B H 0.373907 0.171702 0.262630 0.084 Uiso 1 1 calc R U . . .
H44C H 0.398288 0.169006 0.323711 0.084 Uiso 1 1 calc R U . . .
C53 C 0.6053(4) 0.9979(7) 0.5937(3) 0.193(4) Uani 1 1 d D . . . .
H53A H 0.614486 1.065671 0.598121 0.231 Uiso 1 1 calc R U . . .
H53B H 0.629360 0.964160 0.624324 0.231 Uiso 1 1 calc R U . . .
C54 C 0.5528(4) 0.9861(6) 0.5896(3) 0.209(5) Uani 1 1 d D . . . .
H54A H 0.528436 1.009374 0.556342 0.313 Uiso 1 1 calc R U . . .
H54B H 0.547424 1.021523 0.616844 0.313 Uiso 1 1 calc R U . . .
H54C H 0.545957 0.919070 0.592794 0.313 Uiso 1 1 calc R U . . .
C55 C 0.6611(3) 0.9717(8) 0.5581(3) 0.196(4) Uani 1 1 d D . . . .
H55A H 0.679738 0.917470 0.579360 0.235 Uiso 1 1 calc R U . . .
H55B H 0.675983 1.029119 0.578397 0.235 Uiso 1 1 calc R U . . .
C56 C 0.6752(4) 0.9740(10) 0.5174(4) 0.274(7) Uani 1 1 d D . . . .
H56A H 0.665681 0.914106 0.498828 0.411 Uiso 1 1 calc R U . . .
H56B H 0.713440 0.983666 0.529094 0.411 Uiso 1 1 calc R U . . .
H56C H 0.656697 1.025703 0.494643 0.411 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
K2 K1 K1 61.741(12) 2_655 2_655 ?
P1 K1 K1 56.569(15) . 2_655 ?
P1 K1 K1 52.274(14) 2_655 2_655 ?
P1 K1 K2 65.732(15) 2_655 2_655 ?
P1 K1 K2 112.329(18) . 2_655 ?
P1 K1 P1 94.681(19) . 2_655 ?
P1 K1 C2 101.02(4) . 2_655 ?
P1 K1 C10 137.70(4) . 2_655 ?
P2 K1 K1 112.833(14) 2_655 2_655 ?
P2 K1 K2 67.744(16) 2_655 2_655 ?
P2 K1 P1 113.99(2) 2_655 . ?
P2 K1 P1 131.84(2) 2_655 2_655 ?
P2 K1 C2 144.04(4) 2_655 2_655 ?
P2 K1 C10 107.27(4) 2_655 2_655 ?
O1 K1 K1 41.30(3) 2_655 2_655 ?
O1 K1 K1 43.67(3) . 2_655 ?
O1 K1 K2 42.12(3) 2_655 2_655 ?
O1 K1 K2 87.31(4) . 2_655 ?
O1 K1 P1 94.22(4) . 2_655 ?
O1 K1 P1 96.13(4) 2_655 . ?
O1 K1 P1 25.26(3) 2_655 2_655 ?
O1 K1 P1 27.20(3) . . ?
O1 K1 P2 95.39(4) . 2_655 ?
O1 K1 P2 109.85(4) 2_655 2_655 ?
O1 K1 O1 84.34(5) . 2_655 ?
O1 K1 O2 82.57(5) . 2_655 ?
O1 K1 O2 83.28(5) 2_655 2_655 ?
O1 K1 O3 92.10(6) . . ?
O1 K1 O3 156.73(6) 2_655 . ?
O1 K1 C1 52.54(5) 2_655 2_655 ?
O1 K1 C1 123.35(5) . 2_655 ?
O1 K1 C2 120.32(5) . 2_655 ?
O1 K1 C2 72.67(5) 2_655 2_655 ?
O1 K1 C10 142.52(5) . 2_655 ?
O1 K1 C10 60.23(5) 2_655 2_655 ?
O2 K1 K1 86.15(3) 2_655 2_655 ?
O2 K1 K2 41.88(3) 2_655 2_655 ?
O2 K1 P1 108.24(4) 2_655 . ?
O2 K1 P1 107.58(3) 2_655 2_655 ?
O2 K1 P2 28.53(3) 2_655 2_655 ?
O2 K1 C1 119.93(5) 2_655 2_655 ?
O2 K1 C2 143.80(5) 2_655 2_655 ?
O2 K1 C10 103.35(5) 2_655 2_655 ?
O3 K1 K1 128.01(5) . 2_655 ?
O3 K1 K2 160.92(5) . 2_655 ?
O3 K1 P1 133.27(5) . 2_655 ?
O3 K1 P1 72.01(5) . . ?
O3 K1 P2 93.36(5) . 2_655 ?
O3 K1 O2 119.15(6) . 2_655 ?
O3 K1 C1 113.23(6) . 2_655 ?
O3 K1 C2 89.65(6) . 2_655 ?
O3 K1 C10 115.28(7) . 2_655 ?
C1 K1 K1 83.85(4) 2_655 2_655 ?
C1 K1 K2 82.59(4) 2_655 2_655 ?
C1 K1 P1 114.24(4) 2_655 . ?
C1 K1 P1 31.88(4) 2_655 2_655 ?
C1 K1 P2 130.01(5) 2_655 2_655 ?
C1 K1 C2 24.71(6) 2_655 2_655 ?
C1 K1 C10 23.46(6) 2_655 2_655 ?
C2 K1 K1 92.76(4) 2_655 2_655 ?
C2 K1 K2 107.10(4) 2_655 2_655 ?
C2 K1 P1 48.07(4) 2_655 2_655 ?
C2 K1 C10 41.11(6) 2_655 2_655 ?
C10 K1 K1 99.23(4) 2_655 2_655 ?
C10 K1 K2 74.80(4) 2_655 2_655 ?
C10 K1 P1 48.48(4) 2_655 2_655 ?
K1 K2 K1 60.385(16) 2_655 . ?
K1 K2 K2 61.897(12) 2_655 2_655 ?
K2 K2 K1 58.006(12) 2_655 . ?
P2 K2 K1 105.471(17) 2_655 2_655 ?
P2 K2 K1 49.179(13) 2_655 . ?
P2 K2 K2 62.887(16) 2_655 2_655 ?
O1 K2 K1 40.00(4) . . ?
O1 K2 K1 45.30(3) . 2_655 ?
O1 K2 K2 85.96(3) . 2_655 ?
O1 K2 P2 85.87(4) . 2_655 ?
O1 K2 O2 87.06(5) . 2_655 ?
O1 K2 O4 122.30(18) . . ?
O1 K2 O4A 115.1(2) . . ?
O1 K2 C25 142.40(6) . 2_655 ?
O2 K2 K1 47.08(3) 2_655 . ?
O2 K2 K1 90.05(4) . . ?
O2 K2 K1 90.88(3) 2_655 2_655 ?
O2 K2 K1 49.59(4) . 2_655 ?
O2 K2 K2 40.56(3) 2_655 2_655 ?
O2 K2 K2 43.90(4) . 2_655 ?
O2 K2 P2 22.43(3) 2_655 2_655 ?
O2 K2 P2 106.47(4) . 2_655 ?
O2 K2 O1 94.02(5) . . ?
O2 K2 O2 84.05(5) . 2_655 ?
O2 K2 O4 124.6(2) . . ?
O2 K2 O4A 140.7(3) 2_655 . ?
O2 K2 O4A 123.4(4) . . ?
O2 K2 C25 95.07(6) . 2_655 ?
O2 K2 C25 57.83(6) 2_655 2_655 ?
O4 K2 K1 136.46(17) . 2_655 ?
O4 K2 K1 144.9(2) . . ?
O4 K2 K2 151.73(18) . 2_655 ?
O4 K2 P2 115.7(2) . 2_655 ?
O4 K2 O2 132.63(18) . 2_655 ?
O4 K2 C25 80.69(16) . 2_655 ?
O4A K2 K1 143.2(3) . . ?
O4A K2 C25 89.5(2) . 2_655 ?
C25 K2 K1 137.21(5) 2_655 2_655 ?
C25 K2 K1 103.58(5) 2_655 . ?
C25 K2 K2 75.88(4) 2_655 2_655 ?
C25 K2 P2 56.57(5) 2_655 2_655 ?
K1 P1 K1 71.156(18) . 2_655 ?
O1 P1 K1 49.24(6) . 2_655 ?
O1 P1 K1 50.87(6) . . ?
O1 P1 C1 101.11(9) . . ?
O1 P1 C12 109.65(10) . . ?
C1 P1 K1 134.01(7) . . ?
C1 P1 K1 63.74(7) . 2_655 ?
C12 P1 K1 144.21(8) . 2_655 ?
C12 P1 K1 121.59(8) . . ?
C12 P1 C1 100.86(10) . . ?
K1 P2 K2 71.060(16) 2_655 2_655 ?
O2 P2 K1 65.87(6) . 2_655 ?
O2 P2 K2 42.96(6) . 2_655 ?
O2 P2 C23 111.23(10) . . ?
O2 P2 C34 105.52(10) . . ?
C23 P2 K1 158.10(7) . 2_655 ?
C23 P2 K2 92.01(7) . 2_655 ?
C23 P2 C34 100.54(10) . . ?
C34 P2 K1 101.09(8) . 2_655 ?
C34 P2 K2 148.38(7) . 2_655 ?
K1 O1 K1 95.03(5) . 2_655 ?
K2 O1 K1 92.57(5) . 2_655 ?
K2 O1 K1 100.62(5) . . ?
P1 O1 K1 101.94(8) . . ?
P1 O1 K1 105.51(7) . 2_655 ?
P1 O1 K2 149.54(9) . . ?
K2 O2 K1 89.71(5) 2_655 2_655 ?
K2 O2 K1 88.53(5) . 2_655 ?
K2 O2 K2 95.53(5) . 2_655 ?
P2 O2 K1 85.60(7) . 2_655 ?
P2 O2 K2 114.62(8) . 2_655 ?
P2 O2 K2 149.20(9) . . ?
C45 O3 K1 136.97(19) . . ?
C45 O3 C48 104.4(3) . . ?
C48 O3 K1 118.6(2) . . ?
O3 C45 H45A 110.3 . . ?
O3 C45 H45B 110.3 . . ?
O3 C45 C46 106.9(3) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C45 C46 C47 104.3(3) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
C46 C47 C48 105.0(3) . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
O3 C48 C47 105.1(3) . . ?
O3 C48 H48A 110.7 . . ?
O3 C48 H48B 110.7 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C49 O4 K2 122.4(5) . . ?
C49 O4 C52 101.3(7) . . ?
C52 O4 K2 124.6(5) . . ?
O4 C49 H49A 108.1 . . ?
O4 C49 H49B 108.1 . . ?
O4 C49 C50 116.8(7) . . ?
H49A C49 H49B 107.3 . . ?
C50 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
C49 C50 H50A 111.5 . . ?
C49 C50 H50B 111.5 . . ?
C49 C50 C51 101.4(7) . . ?
H50A C50 H50B 109.3 . . ?
C51 C50 H50A 111.5 . . ?
C51 C50 H50B 111.5 . . ?
C50 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 C50 108.5(9) . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
O4 C52 H52A 110.0 . . ?
O4 C52 H52B 110.0 . . ?
C51 C52 O4 108.4(8) . . ?
C51 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C49A O4A K2 117.0(8) . . ?
C49A O4A C52A 105.8(10) . . ?
C52A O4A K2 134.9(11) . . ?
O4A C49A H49C 109.1 . . ?
O4A C49A H49D 109.1 . . ?
O4A C49A C50A 112.3(11) . . ?
H49C C49A H49D 107.9 . . ?
C50A C49A H49C 109.1 . . ?
C50A C49A H49D 109.1 . . ?
C49A C50A H50C 111.1 . . ?
C49A C50A H50D 111.1 . . ?
C49A C50A C51A 103.2(9) . . ?
H50C C50A H50D 109.1 . . ?
C51A C50A H50C 111.1 . . ?
C51A C50A H50D 111.1 . . ?
C50A C51A H51C 110.9 . . ?
C50A C51A H51D 110.9 . . ?
H51C C51A H51D 108.9 . . ?
C52A C51A C50A 104.2(10) . . ?
C52A C51A H51C 110.9 . . ?
C52A C51A H51D 110.9 . . ?
O4A C52A H52C 111.0 . . ?
O4A C52A H52D 111.0 . . ?
C51A C52A O4A 103.8(10) . . ?
C51A C52A H52C 111.0 . . ?
C51A C52A H52D 111.0 . . ?
H52C C52A H52D 109.0 . . ?
C55 O5 C53 112.7(7) . . ?
P1 C1 K1 84.38(8) . 2_655 ?
C2 C1 K1 88.08(13) . 2_655 ?
C2 C1 P1 117.47(17) . . ?
C10 C1 K1 90.26(14) . 2_655 ?
C10 C1 P1 123.33(18) . . ?
C10 C1 C2 118.7(2) . . ?
C1 C2 K1 67.21(12) . 2_655 ?
C3 C2 K1 100.70(15) . 2_655 ?
C3 C2 C1 123.2(2) . . ?
C3 C2 C7 117.2(2) . . ?
C7 C2 K1 101.93(14) . 2_655 ?
C7 C2 C1 119.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.4(3) . . ?
C8 C7 C2 118.7(2) . . ?
C8 C7 C6 121.9(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.1 . . ?
C1 C10 K1 66.28(13) . 2_655 ?
C1 C10 C9 120.1(2) . . ?
C1 C10 C11 123.7(2) . . ?
C9 C10 K1 101.01(16) . 2_655 ?
C9 C10 C11 116.2(2) . . ?
C11 C10 K1 102.52(16) . 2_655 ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 122.69(17) . . ?
C21 C12 P1 118.6(2) . . ?
C21 C12 C13 118.1(2) . . ?
C14 C13 C12 123.7(2) . . ?
C14 C13 C18 116.0(2) . . ?
C18 C13 C12 120.1(2) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(2) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 120.1(3) . . ?
C19 C18 C13 118.5(3) . . ?
C19 C18 C17 121.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C12 C21 C20 119.9(3) . . ?
C12 C21 C22 122.5(2) . . ?
C20 C21 C22 117.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P2 125.79(17) . . ?
C32 C23 P2 115.12(19) . . ?
C32 C23 C24 118.2(2) . . ?
C25 C24 C23 123.5(2) . . ?
C25 C24 C29 116.6(2) . . ?
C29 C24 C23 119.9(2) . . ?
K2 C25 H25 52.2 2_655 . ?
C24 C25 K2 108.80(15) . 2_655 ?
C24 C25 H25 119.0 . . ?
C26 C25 K2 105.76(18) . 2_655 ?
C26 C25 C24 122.1(2) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(3) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C24 119.4(3) . . ?
C30 C29 C24 119.0(3) . . ?
C30 C29 C28 121.6(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C23 C32 C31 120.0(3) . . ?
C23 C32 C33 122.0(2) . . ?
C31 C32 C33 118.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P2 117.70(19) . . ?
C43 C34 P2 123.26(19) . . ?
C43 C34 C35 118.8(2) . . ?
C36 C35 C34 123.2(2) . . ?
C36 C35 C40 116.8(3) . . ?
C40 C35 C34 119.9(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(4) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 C35 119.5(3) . . ?
C41 C40 C35 118.8(3) . . ?
C41 C40 C39 121.7(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C34 C43 C42 119.7(3) . . ?
C34 C43 C44 123.5(2) . . ?
C42 C43 C44 116.8(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O5 C53 H53A 109.1 . . ?
O5 C53 H53B 109.1 . . ?
O5 C53 C54 112.3(8) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 C55 H55A 106.7 . . ?
O5 C55 H55B 106.7 . . ?
O5 C55 C56 122.5(8) . . ?
H55A C55 H55B 106.6 . . ?
C56 C55 H55A 106.7 . . ?
C56 C55 H55B 106.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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
K1 P1 3.5358(7) 2_655 ?
K1 P1 3.3511(8) . ?
K1 P2 3.2502(8) 2_655 ?
K1 O1 2.6568(17) . ?
K1 O1 2.7792(15) 2_655 ?
K1 O2 2.9749(17) 2_655 ?
K1 O3 2.793(2) . ?
K1 C1 3.186(2) 2_655 ?
K1 C2 3.454(2) 2_655 ?
K1 C10 3.480(2) 2_655 ?
K2 P2 3.7105(8) 2_655 ?
K2 O1 2.6224(17) . ?
K2 O2 2.6083(16) . ?
K2 O2 2.7813(17) 2_655 ?
K2 O4 2.726(6) . ?
K2 O4A 2.790(13) . ?
K2 C25 3.312(2) 2_655 ?
P1 O1 1.5656(16) . ?
P1 C1 1.877(2) . ?
P1 C12 1.866(2) . ?
P2 O2 1.5571(16) . ?
P2 C23 1.876(2) . ?
P2 C34 1.887(2) . ?
O3 C45 1.411(4) . ?
O3 C48 1.429(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.486(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.490(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.490(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O4 C49 1.400(10) . ?
O4 C52 1.472(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.429(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.446(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.435(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O4A C49A 1.353(13) . ?
O4A C52A 1.500(12) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.447(12) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.533(14) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.452(13) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
O5 C53 1.310(7) . ?
O5 C55 1.291(8) . ?
C1 C2 1.445(3) . ?
C1 C10 1.385(3) . ?
C2 C3 1.414(4) . ?
C2 C7 1.432(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.419(4) . ?
C7 C8 1.406(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.348(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.415(4) . ?
C10 C11 1.509(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.445(3) . ?
C12 C21 1.389(4) . ?
C13 C14 1.416(3) . ?
C13 C18 1.433(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.352(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.413(4) . ?
C18 C19 1.406(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.415(4) . ?
C21 C22 1.507(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.441(3) . ?
C23 C32 1.398(3) . ?
C24 C25 1.419(3) . ?
C24 C29 1.432(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.409(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(4) . ?
C29 C30 1.407(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.346(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.412(4) . ?
C32 C33 1.497(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.442(4) . ?
C34 C43 1.383(3) . ?
C35 C36 1.421(4) . ?
C35 C40 1.428(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.351(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.421(4) . ?
C40 C41 1.400(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.354(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.422(4) . ?
C43 C44 1.496(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.410(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.355(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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
K1 P1 O1 K1 98.72(7) 2_655 . . . ?
K1 P1 O1 K1 -98.72(7) . . . 2_655 ?
K1 P1 O1 K2 137.0(2) . . . . ?
K1 P1 O1 K2 -124.3(2) 2_655 . . . ?
K1 P1 C1 K1 12.22(11) . . . 2_655 ?
K1 P1 C1 C2 -84.89(16) 2_655 . . . ?
K1 P1 C1 C2 -72.67(19) . . . . ?
K1 P1 C1 C10 86.60(19) 2_655 . . . ?
K1 P1 C1 C10 98.8(2) . . . . ?
K1 P1 C12 C13 73.4(3) 2_655 . . . ?
K1 P1 C12 C13 -28.4(2) . . . . ?
K1 P1 C12 C21 -115.4(2) 2_655 . . . ?
K1 P1 C12 C21 142.8(2) . . . . ?
K1 P2 O2 K2 -87.67(7) 2_655 . . 2_655 ?
K1 P2 O2 K2 79.68(17) 2_655 . . . ?
K1 P2 C23 C24 72.0(3) 2_655 . . . ?
K1 P2 C23 C32 -96.9(2) 2_655 . . . ?
K1 P2 C34 C35 52.21(18) 2_655 . . . ?
K1 P2 C34 C43 -122.58(19) 2_655 . . . ?
K1 O3 C45 C46 -144.7(3) . . . . ?
K1 O3 C48 C47 143.2(2) . . . . ?
K1 C1 C2 C3 -88.0(2) 2_655 . . . ?
K1 C1 C2 C7 91.1(2) 2_655 . . . ?
K1 C1 C10 C9 -89.2(2) 2_655 . . . ?
K1 C1 C10 C11 89.5(2) 2_655 . . . ?
K1 C2 C3 C4 109.8(2) 2_655 . . . ?
K1 C2 C7 C6 -109.9(2) 2_655 . . . ?
K1 C2 C7 C8 69.4(2) 2_655 . . . ?
K2 P2 O2 K1 87.67(7) 2_655 . . 2_655 ?
K2 P2 O2 K2 167.3(2) 2_655 . . . ?
K2 P2 C23 C24 33.63(19) 2_655 . . . ?
K2 P2 C23 C32 -135.33(16) 2_655 . . . ?
K2 P2 C34 C35 123.99(17) 2_655 . . . ?
K2 P2 C34 C43 -50.8(3) 2_655 . . . ?
K2 O4 C49 C50 147.8(8) . . . . ?
K2 O4 C52 C51 -157.4(9) . . . . ?
K2 O4A C49A C50A 146.8(12) . . . . ?
K2 O4A C52A C51A -129.9(14) . . . . ?
K2 C25 C26 C27 -126.6(3) 2_655 . . . ?
P1 C1 C2 K1 82.65(13) . . . 2_655 ?
P1 C1 C2 C3 -5.4(3) . . . . ?
P1 C1 C2 C7 173.72(17) . . . . ?
P1 C1 C10 K1 -83.44(15) . . . 2_655 ?
P1 C1 C10 C9 -172.66(19) . . . . ?
P1 C1 C10 C11 6.1(3) . . . . ?
P1 C12 C13 C14 4.4(4) . . . . ?
P1 C12 C13 C18 -179.3(2) . . . . ?
P1 C12 C21 C20 179.9(3) . . . . ?
P1 C12 C21 C22 -1.3(4) . . . . ?
P2 C23 C24 C25 9.3(3) . . . . ?
P2 C23 C24 C29 -170.80(18) . . . . ?
P2 C23 C32 C31 172.3(2) . . . . ?
P2 C23 C32 C33 -5.7(3) . . . . ?
P2 C34 C35 C36 2.8(3) . . . . ?
P2 C34 C35 C40 -177.32(17) . . . . ?
P2 C34 C43 C42 177.86(19) . . . . ?
P2 C34 C43 C44 -2.4(3) . . . . ?
O1 P1 C1 K1 -32.98(8) . . . 2_655 ?
O1 P1 C1 C2 -117.87(17) . . . . ?
O1 P1 C1 C10 53.6(2) . . . . ?
O1 P1 C12 C13 27.0(2) . . . . ?
O1 P1 C12 C21 -161.8(2) . . . . ?
O2 P2 C23 C24 -5.8(2) . . . . ?
O2 P2 C23 C32 -174.80(16) . . . . ?
O2 P2 C34 C35 120.00(17) . . . . ?
O2 P2 C34 C43 -54.8(2) . . . . ?
O3 C45 C46 C47 -20.3(4) . . . . ?
C45 O3 C48 C47 -37.5(4) . . . . ?
C45 C46 C47 C48 -2.7(4) . . . . ?
C46 C47 C48 O3 24.4(4) . . . . ?
C48 O3 C45 C46 36.2(4) . . . . ?
O4 C49 C50 C51 8.2(15) . . . . ?
C49 O4 C52 C51 -14.2(13) . . . . ?
C49 C50 C51 C52 -16.8(15) . . . . ?
C50 C51 C52 O4 20.3(16) . . . . ?
C52 O4 C49 C50 3.5(14) . . . . ?
O4A C49A C50A C51A -1(2) . . . . ?
C49A O4A C52A C51A 32(2) . . . . ?
C49A C50A C51A C52A 20.9(19) . . . . ?
C50A C51A C52A O4A -31(2) . . . . ?
C52A O4A C49A C50A -19(2) . . . . ?
C1 P1 O1 K1 40.13(10) . . . 2_655 ?
C1 P1 O1 K1 138.86(8) . . . . ?
C1 P1 O1 K2 -84.18(18) . . . . ?
C1 P1 C12 C13 133.1(2) . . . . ?
C1 P1 C12 C21 -55.7(2) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C1 C2 C7 C6 179.7(2) . . . . ?
C1 C2 C7 C8 -1.0(3) . . . . ?
C2 C1 C10 K1 87.95(19) . . . 2_655 ?
C2 C1 C10 C9 -1.3(3) . . . . ?
C2 C1 C10 C11 177.5(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C7 C8 C9 -0.4(4) . . . . ?
C3 C2 C7 C6 -1.1(3) . . . . ?
C3 C2 C7 C8 178.2(2) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
C6 C7 C8 C9 178.9(3) . . . . ?
C7 C2 C3 C4 0.3(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 K1 -69.0(3) . . . 2_655 ?
C8 C9 C10 C1 -0.2(4) . . . . ?
C8 C9 C10 C11 -179.0(3) . . . . ?
C10 C1 C2 K1 -89.25(19) . . . 2_655 ?
C10 C1 C2 C3 -177.3(2) . . . . ?
C10 C1 C2 C7 1.8(3) . . . . ?
C12 P1 O1 K1 -115.25(9) . . . . ?
C12 P1 O1 K1 146.03(9) . . . 2_655 ?
C12 P1 O1 K2 21.7(2) . . . . ?
C12 P1 C1 K1 -145.73(9) . . . 2_655 ?
C12 P1 C1 C2 129.38(17) . . . . ?
C12 P1 C1 C10 -59.1(2) . . . . ?
C12 C13 C14 C15 177.8(3) . . . . ?
C12 C13 C18 C17 -180.0(3) . . . . ?
C12 C13 C18 C19 -2.7(5) . . . . ?
C13 C12 C21 C20 -8.4(5) . . . . ?
C13 C12 C21 C22 170.3(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C13 C18 C19 C20 -5.1(6) . . . . ?
C14 C13 C18 C17 -3.4(5) . . . . ?
C14 C13 C18 C19 173.9(3) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C13 3.0(6) . . . . ?
C16 C17 C18 C19 -174.2(4) . . . . ?
C17 C18 C19 C20 172.1(4) . . . . ?
C18 C13 C14 C15 1.3(4) . . . . ?
C18 C19 C20 C21 6.3(7) . . . . ?
C19 C20 C21 C12 0.7(6) . . . . ?
C19 C20 C21 C22 -178.1(4) . . . . ?
C21 C12 C13 C14 -166.9(3) . . . . ?
C21 C12 C13 C18 9.5(4) . . . . ?
C23 P2 O2 K1 156.45(8) . . . 2_655 ?
C23 P2 O2 K2 -123.87(17) . . . . ?
C23 P2 O2 K2 68.78(11) . . . 2_655 ?
C23 P2 C34 C35 -124.29(18) . . . . ?
C23 P2 C34 C43 60.9(2) . . . . ?
C23 C24 C25 K2 -55.4(2) . . . 2_655 ?
C23 C24 C25 C26 -179.0(2) . . . . ?
C23 C24 C29 C28 -179.5(2) . . . . ?
C23 C24 C29 C30 0.6(4) . . . . ?
C24 C23 C32 C31 2.5(3) . . . . ?
C24 C23 C32 C33 -175.6(2) . . . . ?
C24 C25 C26 C27 -1.6(4) . . . . ?
C24 C29 C30 C31 0.8(4) . . . . ?
C25 C24 C29 C28 0.4(4) . . . . ?
C25 C24 C29 C30 -179.5(2) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C24 -1.4(5) . . . . ?
C27 C28 C29 C30 178.5(3) . . . . ?
C28 C29 C30 C31 -179.1(3) . . . . ?
C29 C24 C25 K2 124.68(19) . . . 2_655 ?
C29 C24 C25 C26 1.2(4) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C30 C31 C32 C23 -1.2(4) . . . . ?
C30 C31 C32 C33 176.9(3) . . . . ?
C32 C23 C24 C25 178.0(2) . . . . ?
C32 C23 C24 C29 -2.2(3) . . . . ?
C34 P2 O2 K1 -95.41(9) . . . 2_655 ?
C34 P2 O2 K2 176.93(9) . . . 2_655 ?
C34 P2 O2 K2 -15.7(2) . . . . ?
C34 P2 C23 C24 -117.2(2) . . . . ?
C34 P2 C23 C32 73.84(19) . . . . ?
C34 C35 C36 C37 180.0(2) . . . . ?
C34 C35 C40 C39 179.7(2) . . . . ?
C34 C35 C40 C41 -0.4(3) . . . . ?
C35 C34 C43 C42 3.1(3) . . . . ?
C35 C34 C43 C44 -177.1(2) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C35 C40 C41 C42 2.3(4) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C36 C35 C40 C41 179.5(2) . . . . ?
C36 C37 C38 C39 -1.0(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C39 C40 C35 0.0(4) . . . . ?
C38 C39 C40 C41 -179.9(3) . . . . ?
C39 C40 C41 C42 -177.8(3) . . . . ?
C40 C35 C36 C37 0.1(4) . . . . ?
C40 C41 C42 C43 -1.5(4) . . . . ?
C41 C42 C43 C34 -1.3(4) . . . . ?
C41 C42 C43 C44 178.9(3) . . . . ?
C43 C34 C35 C36 177.8(2) . . . . ?
C43 C34 C35 C40 -2.3(3) . . . . ?
C53 O5 C55 C56 -157.2(12) . . . . ?
C55 O5 C53 C54 -176.1(9) . . . . ?
