#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:21:21 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574150.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_1574150
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 O6 P, 2 (C7 H8)'
_chemical_formula_sum            'C57 H77 K N O6 P'
_chemical_formula_weight         942.26
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-11-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.495(2)
_cell_angle_beta                 99.469(2)
_cell_angle_gamma                108.484(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0425(11)
_cell_length_b                   14.2978(12)
_cell_length_c                   15.5953(13)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      2.18
_cell_volume                     2686.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2020.1 (Farrugia, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            184181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.341
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         15673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0398
_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)+(0.0560P)²+0.8897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1103
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12735
_reflns_number_total             15673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07636b3.cif
_cod_data_source_block           ax2585_DippTerPCN_K_18-c-6_cmpd2
_cod_depositor_comments
'Adding full bibliography for 1574150--1574157.cif.'
_cod_database_code               1574150
_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_min   0.918
_shelx_estimated_absorpt_t_max   0.971
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
P1 P 0.86125(2) 0.30779(2) 0.80597(2) 0.02200(7) Uani 1 1 d . . . . .
N1 N 0.77132(9) 0.47028(8) 0.81750(7) 0.0306(2) Uani 1 1 d . . . . .
K1 K 0.69979(2) 0.63458(2) 0.78838(2) 0.02175(6) Uani 1 1 d . . . . .
O1 O 0.55986(7) 0.68704(6) 0.64325(5) 0.02323(16) Uani 1 1 d . . . . .
O2 O 0.78514(7) 0.76861(7) 0.66118(5) 0.02652(17) Uani 1 1 d . . . . .
O3 O 0.92349(7) 0.73765(6) 0.80403(5) 0.02529(17) Uani 1 1 d . . . . .
O4 O 0.83707(7) 0.70203(6) 0.95649(5) 0.02335(16) Uani 1 1 d . . . . .
O5 O 0.60623(7) 0.60200(6) 0.94194(6) 0.02632(17) Uani 1 1 d . . . . .
O6 O 0.47550(7) 0.63250(6) 0.79263(6) 0.02738(18) Uani 1 1 d . . . . .
C1 C 0.77825(8) 0.21432(7) 0.71157(6) 0.01630(18) Uani 1 1 d . . . . .
C2 C 0.69194(8) 0.21760(7) 0.64434(7) 0.01610(18) Uani 1 1 d . . . . .
C3 C 0.63381(8) 0.13396(8) 0.57989(7) 0.01872(19) Uani 1 1 d . . . . .
H3 H 0.573930 0.136490 0.537405 0.022 Uiso 1 1 calc R U . . .
C4 C 0.66084(9) 0.04737(8) 0.57602(7) 0.0205(2) Uani 1 1 d . . . . .
H4 H 0.619343 -0.009141 0.532535 0.025 Uiso 1 1 calc R U . . .
C5 C 0.75044(9) 0.04557(8) 0.63761(7) 0.01942(19) Uani 1 1 d . . . . .
H5 H 0.772380 -0.011785 0.634345 0.023 Uiso 1 1 calc R U . . .
C6 C 0.80823(8) 0.12661(8) 0.70384(7) 0.01711(18) Uani 1 1 d . . . . .
C7 C 0.66178(8) 0.30918(7) 0.63291(7) 0.01720(18) Uani 1 1 d . . . . .
C8 C 0.72766(9) 0.38330(8) 0.59221(7) 0.0211(2) Uani 1 1 d . . . . .
C9 C 0.69239(10) 0.46261(8) 0.57197(8) 0.0246(2) Uani 1 1 d . . . . .
H9 H 0.735849 0.512414 0.544057 0.029 Uiso 1 1 calc R U . . .
C10 C 0.59518(10) 0.47018(8) 0.59178(8) 0.0257(2) Uani 1 1 d . . . . .
H10 H 0.571401 0.523724 0.576208 0.031 Uiso 1 1 calc R U . . .
C11 C 0.53302(10) 0.39897(8) 0.63448(8) 0.0235(2) Uani 1 1 d . . . . .
H11 H 0.467599 0.405261 0.649596 0.028 Uiso 1 1 calc R U . . .
C12 C 0.56492(9) 0.31804(8) 0.65571(7) 0.01880(19) Uani 1 1 d . . . . .
C13 C 0.83588(9) 0.37891(9) 0.57108(8) 0.0270(2) Uani 1 1 d . . . . .
H13 H 0.853216 0.324453 0.599595 0.032 Uiso 1 1 calc R U . . .
C14 C 0.93096(11) 0.47623(13) 0.60874(10) 0.0425(3) Uani 1 1 d . . . . .
H14A H 0.921326 0.529209 0.576182 0.064 Uiso 1 1 calc R U . . .
H14B H 1.001097 0.467128 0.603224 0.064 Uiso 1 1 calc R U . . .
H14C H 0.931506 0.494841 0.670988 0.064 Uiso 1 1 calc R U . . .
C15 C 0.82735(11) 0.35348(11) 0.47193(10) 0.0368(3) Uani 1 1 d . . . . .
H15A H 0.767913 0.289624 0.448906 0.055 Uiso 1 1 calc R U . . .
H15B H 0.897482 0.348403 0.461160 0.055 Uiso 1 1 calc R U . . .
H15C H 0.811213 0.406152 0.442279 0.055 Uiso 1 1 calc R U . . .
C16 C 0.49537(9) 0.24368(8) 0.70466(7) 0.0215(2) Uani 1 1 d . . . . .
H16 H 0.532279 0.193401 0.716823 0.026 Uiso 1 1 calc R U . . .
C17 C 0.37988(10) 0.18808(9) 0.64856(9) 0.0302(3) Uani 1 1 d . . . . .
H17A H 0.344085 0.236358 0.631948 0.045 Uiso 1 1 calc R U . . .
H17B H 0.335707 0.142756 0.682460 0.045 Uiso 1 1 calc R U . . .
H17C H 0.385856 0.149492 0.595329 0.045 Uiso 1 1 calc R U . . .
C18 C 0.48691(13) 0.29436(11) 0.79316(9) 0.0366(3) Uani 1 1 d . . . . .
H18A H 0.561235 0.332464 0.827370 0.055 Uiso 1 1 calc R U . . .
H18B H 0.449186 0.243416 0.825922 0.055 Uiso 1 1 calc R U . . .
H18C H 0.444898 0.339598 0.782759 0.055 Uiso 1 1 calc R U . . .
C19 C 0.90498(9) 0.11898(8) 0.76605(7) 0.01895(19) Uani 1 1 d . . . . .
C20 C 1.01256(9) 0.16041(9) 0.75041(7) 0.0230(2) Uani 1 1 d . . . . .
C21 C 1.10101(10) 0.14752(9) 0.80599(8) 0.0279(2) Uani 1 1 d . . . . .
H21 H 1.173530 0.174257 0.795385 0.033 Uiso 1 1 calc R U . . .
C22 C 1.08440(10) 0.09631(9) 0.87634(8) 0.0289(2) Uani 1 1 d . . . . .
H22 H 1.145333 0.088706 0.914046 0.035 Uiso 1 1 calc R U . . .
C23 C 0.97872(10) 0.05624(9) 0.89155(8) 0.0264(2) Uani 1 1 d . . . . .
H23 H 0.967914 0.020943 0.939772 0.032 Uiso 1 1 calc R U . . .
C24 C 0.88763(9) 0.06666(8) 0.83739(7) 0.0212(2) Uani 1 1 d . . . . .
C25 C 1.03317(10) 0.21472(10) 0.67248(9) 0.0304(3) Uani 1 1 d . . . . .
H25 H 0.964464 0.228692 0.648554 0.036 Uiso 1 1 calc R U . . .
C26 C 1.12802(13) 0.31503(12) 0.69815(12) 0.0432(3) Uani 1 1 d . . . . .
H26A H 1.112591 0.356986 0.744329 0.065 Uiso 1 1 calc R U . . .
H26B H 1.134964 0.348742 0.646490 0.065 Uiso 1 1 calc R U . . .
H26C H 1.197145 0.303496 0.720054 0.065 Uiso 1 1 calc R U . . .
C27 C 1.05378(13) 0.14730(13) 0.59955(10) 0.0424(3) Uani 1 1 d . . . . .
H27A H 1.120307 0.131584 0.621408 0.064 Uiso 1 1 calc R U . . .
H27B H 1.063982 0.181888 0.548663 0.064 Uiso 1 1 calc R U . . .
H27C H 0.990234 0.085319 0.581971 0.064 Uiso 1 1 calc R U . . .
C28 C 0.77322(10) 0.02042(9) 0.85631(7) 0.0238(2) Uani 1 1 d . . . . .
H28 H 0.720244 0.040151 0.814090 0.029 Uiso 1 1 calc R U . . .
C29 C 0.73627(12) -0.09401(10) 0.84133(9) 0.0347(3) Uani 1 1 d . . . . .
H29A H 0.740404 -0.117912 0.781403 0.052 Uiso 1 1 calc R U . . .
H29B H 0.660016 -0.121568 0.849215 0.052 Uiso 1 1 calc R U . . .
H29C H 0.784775 -0.115648 0.883818 0.052 Uiso 1 1 calc R U . . .
C30 C 0.76706(12) 0.05929(10) 0.94966(8) 0.0320(3) Uani 1 1 d . . . . .
H30A H 0.819451 0.042238 0.992552 0.048 Uiso 1 1 calc R U . . .
H30B H 0.692016 0.028504 0.959139 0.048 Uiso 1 1 calc R U . . .
H30C H 0.785757 0.131992 0.956999 0.048 Uiso 1 1 calc R U . . .
C31 C 0.79915(9) 0.40139(8) 0.80515(7) 0.0219(2) Uani 1 1 d . . . . .
C32 C 0.60588(10) 0.75891(9) 0.59071(8) 0.0259(2) Uani 1 1 d . . . . .
H32A H 0.617440 0.826894 0.620411 0.031 Uiso 1 1 calc R U . . .
H32B H 0.554868 0.746673 0.533091 0.031 Uiso 1 1 calc R U . . .
C33 C 0.71433(10) 0.75042(9) 0.57745(7) 0.0261(2) Uani 1 1 d . . . . .
H33A H 0.702659 0.682784 0.546888 0.031 Uiso 1 1 calc R U . . .
H33B H 0.748012 0.799784 0.540839 0.031 Uiso 1 1 calc R U . . .
C34 C 0.89135(10) 0.76512(11) 0.65558(8) 0.0310(3) Uani 1 1 d . . . . .
H34A H 0.921818 0.807227 0.612711 0.037 Uiso 1 1 calc R U . . .
H34B H 0.886256 0.695684 0.635471 0.037 Uiso 1 1 calc R U . . .
C35 C 0.96543(10) 0.80291(10) 0.74525(8) 0.0300(3) Uani 1 1 d . . . . .
H35A H 1.041439 0.805328 0.742240 0.036 Uiso 1 1 calc R U . . .
H35B H 0.967848 0.871260 0.766410 0.036 Uiso 1 1 calc R U . . .
C36 C 0.99061(9) 0.77089(9) 0.89070(8) 0.0250(2) Uani 1 1 d . . . . .
H36A H 0.991728 0.838420 0.913203 0.030 Uiso 1 1 calc R U . . .
H36B H 1.067371 0.774485 0.889299 0.030 Uiso 1 1 calc R U . . .
C37 C 0.94410(10) 0.69895(9) 0.94998(8) 0.0259(2) Uani 1 1 d . . . . .
H37A H 0.938396 0.630564 0.925535 0.031 Uiso 1 1 calc R U . . .
H37B H 0.993220 0.717743 1.009032 0.031 Uiso 1 1 calc R U . . .
C38 C 0.79184(11) 0.64048(9) 1.01712(8) 0.0277(2) Uani 1 1 d . . . . .
H38A H 0.841868 0.662189 1.075797 0.033 Uiso 1 1 calc R U . . .
H38B H 0.783070 0.570112 0.996751 0.033 Uiso 1 1 calc R U . . .
C39 C 0.68162(11) 0.64956(10) 1.02281(8) 0.0287(2) Uani 1 1 d . . . . .
H39A H 0.654322 0.617469 1.072021 0.034 Uiso 1 1 calc R U . . .
H39B H 0.688561 0.720866 1.033833 0.034 Uiso 1 1 calc R U . . .
C40 C 0.49943(11) 0.60879(10) 0.94176(9) 0.0290(2) Uani 1 1 d . . . . .
H40A H 0.505639 0.679314 0.958024 0.035 Uiso 1 1 calc R U . . .
H40B H 0.465210 0.569997 0.985190 0.035 Uiso 1 1 calc R U . . .
C41 C 0.42954(10) 0.56787(9) 0.85113(9) 0.0279(2) Uani 1 1 d . . . . .
H41A H 0.429049 0.499531 0.832495 0.033 Uiso 1 1 calc R U . . .
H41B H 0.352556 0.564834 0.850669 0.033 Uiso 1 1 calc R U . . .
C42 C 0.40761(10) 0.60776(9) 0.70672(8) 0.0268(2) Uani 1 1 d . . . . .
H42A H 0.331042 0.602806 0.710363 0.032 Uiso 1 1 calc R U . . .
H42B H 0.406212 0.542522 0.677772 0.032 Uiso 1 1 calc R U . . .
C43 C 0.45415(10) 0.68800(9) 0.65452(8) 0.0263(2) Uani 1 1 d . . . . .
H43A H 0.404283 0.676018 0.596373 0.032 Uiso 1 1 calc R U . . .
H43B H 0.460952 0.753930 0.685887 0.032 Uiso 1 1 calc R U . . .
C50 C 0.26886(10) -0.06324(9) 0.67874(8) 0.0280(2) Uani 1 1 d . . . . .
C51 C 0.37048(10) -0.06607(9) 0.66406(8) 0.0277(2) Uani 1 1 d . . . . .
H51 H 0.375073 -0.094728 0.607907 0.033 Uiso 1 1 calc R U . . .
C52 C 0.46489(11) -0.02785(10) 0.72989(9) 0.0310(3) Uani 1 1 d . . . . .
H52 H 0.533602 -0.029852 0.718568 0.037 Uiso 1 1 calc R U . . .
C53 C 0.45896(12) 0.01341(11) 0.81245(9) 0.0364(3) Uani 1 1 d . . . . .
H53 H 0.523602 0.040345 0.857647 0.044 Uiso 1 1 calc R U . . .
C54 C 0.35813(13) 0.01501(10) 0.82845(9) 0.0367(3) Uani 1 1 d . . . . .
H54 H 0.353546 0.042318 0.885097 0.044 Uiso 1 1 calc R U . . .
C55 C 0.26396(12) -0.02291(9) 0.76244(9) 0.0322(3) Uani 1 1 d . . . . .
H55 H 0.195262 -0.021460 0.774262 0.039 Uiso 1 1 calc R U . . .
C56 C 0.16816(12) -0.09968(13) 0.60533(10) 0.0420(3) Uani 1 1 d . . . . .
H56A H 0.190833 -0.092036 0.548802 0.063 Uiso 1 1 calc R U . . .
H56B H 0.120062 -0.060461 0.613609 0.063 Uiso 1 1 calc R U . . .
H56C H 0.128000 -0.170269 0.605780 0.063 Uiso 1 1 calc R U . . .
C60 C 0.31064(11) 0.74547(9) 0.91740(9) 0.0303(3) Uani 1 1 d . . . . .
C61 C 0.26300(11) 0.72993(10) 0.82818(9) 0.0311(3) Uani 1 1 d . . . . .
H61 H 0.296870 0.774375 0.791427 0.037 Uiso 1 1 calc R U . . .
C62 C 0.16638(12) 0.65011(11) 0.79217(9) 0.0343(3) Uani 1 1 d . . . . .
H62 H 0.135067 0.640115 0.731123 0.041 Uiso 1 1 calc R U . . .
C63 C 0.11576(11) 0.58510(10) 0.84539(10) 0.0361(3) Uani 1 1 d . . . . .
H63 H 0.050604 0.529781 0.820949 0.043 Uiso 1 1 calc R U . . .
C64 C 0.16144(12) 0.60189(11) 0.93468(10) 0.0360(3) Uani 1 1 d . . . . .
H64 H 0.126288 0.558766 0.971831 0.043 Uiso 1 1 calc R U . . .
C65 C 0.25807(12) 0.68115(10) 0.97013(9) 0.0334(3) Uani 1 1 d . . . . .
H65 H 0.288645 0.691522 1.031344 0.040 Uiso 1 1 calc R U . . .
C66 C 0.41765(13) 0.82971(11) 0.95648(11) 0.0403(3) Uani 1 1 d . . . . .
H66A H 0.404514 0.893600 0.958294 0.060 Uiso 1 1 calc R U . . .
H66B H 0.472094 0.829203 0.920133 0.060 Uiso 1 1 calc R U . . .
H66C H 0.445741 0.820967 1.016342 0.060 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C31 P1 C1 104.17(5) . . ?
C31 N1 K1 161.48(10) . . ?
O3 K1 O4 60.56(2) . . ?
O3 K1 N1 83.86(3) . . ?
O4 K1 N1 78.01(3) . . ?
O3 K1 O5 120.82(3) . . ?
O4 K1 O5 60.29(3) . . ?
N1 K1 O5 86.10(3) . . ?
O3 K1 O6 150.70(3) . . ?
O4 K1 O6 110.94(3) . . ?
N1 K1 O6 123.42(3) . . ?
O5 K1 O6 57.87(2) . . ?
O3 K1 O1 112.42(2) . . ?
O4 K1 O1 145.34(2) . . ?
N1 K1 O1 136.59(3) . . ?
O5 K1 O1 114.39(3) . . ?
O6 K1 O1 56.84(2) . . ?
O3 K1 O2 57.72(2) . . ?
O4 K1 O2 110.79(3) . . ?
N1 K1 O2 121.31(3) . . ?
O5 K1 O2 150.23(3) . . ?
O6 K1 O2 107.55(2) . . ?
O1 K1 O2 54.90(2) . . ?
O3 K1 C10 110.49(3) . . ?
O4 K1 C10 152.55(3) . . ?
N1 K1 C10 75.14(3) . . ?
O5 K1 C10 122.65(3) . . ?
O6 K1 C10 88.81(3) . . ?
O1 K1 C10 61.52(3) . . ?
O2 K1 C10 79.15(3) . . ?
O3 K1 C37 42.49(3) . . ?
O4 K1 C37 22.73(3) . . ?
N1 K1 C37 66.67(3) . . ?
O5 K1 C37 80.35(3) . . ?
O6 K1 C37 133.66(3) . . ?
O1 K1 C37 150.20(3) . . ?
O2 K1 C37 99.06(3) . . ?
C10 K1 C37 133.87(3) . . ?
C32 O1 C43 111.18(9) . . ?
C32 O1 K1 122.01(6) . . ?
C43 O1 K1 118.12(6) . . ?
C33 O2 C34 112.72(9) . . ?
C33 O2 K1 115.77(6) . . ?
C34 O2 K1 107.42(7) . . ?
C35 O3 C36 110.99(9) . . ?
C35 O3 K1 123.11(7) . . ?
C36 O3 K1 117.78(7) . . ?
C38 O4 C37 111.02(9) . . ?
C38 O4 K1 109.93(7) . . ?
C37 O4 K1 107.94(6) . . ?
C39 O5 C40 111.98(9) . . ?
C39 O5 K1 114.24(7) . . ?
C40 O5 K1 119.30(7) . . ?
C42 O6 C41 112.54(9) . . ?
C42 O6 K1 111.68(7) . . ?
C41 O6 K1 110.06(6) . . ?
C2 C1 C6 116.51(9) . . ?
C2 C1 P1 129.68(8) . . ?
C6 C1 P1 113.78(7) . . ?
C3 C2 C1 120.25(9) . . ?
C3 C2 C7 115.53(9) . . ?
C1 C2 C7 124.09(9) . . ?
C4 C3 C2 122.15(10) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.26(10) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 120.95(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 121.59(9) . . ?
C5 C6 C19 117.30(9) . . ?
C1 C6 C19 121.11(9) . . ?
C12 C7 C8 120.13(9) . . ?
C12 C7 C2 120.89(9) . . ?
C8 C7 C2 118.78(9) . . ?
C9 C8 C7 118.80(10) . . ?
C9 C8 C13 119.69(10) . . ?
C7 C8 C13 121.50(9) . . ?
C10 C9 C8 121.35(10) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.44(10) . . ?
C11 C10 K1 90.05(7) . . ?
C9 C10 K1 100.05(7) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
K1 C10 H10 80.0 . . ?
C10 C11 C12 121.16(11) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 119.04(10) . . ?
C11 C12 C16 118.96(10) . . ?
C7 C12 C16 121.98(9) . . ?
C8 C13 C14 111.49(11) . . ?
C8 C13 C15 111.90(10) . . ?
C14 C13 C15 110.20(11) . . ?
C8 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 111.05(9) . . ?
C12 C16 C18 111.72(10) . . ?
C17 C16 C18 110.13(10) . . ?
C12 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.30(10) . . ?
C24 C19 C6 119.91(10) . . ?
C20 C19 C6 119.72(9) . . ?
C21 C20 C19 119.00(11) . . ?
C21 C20 C25 119.59(11) . . ?
C19 C20 C25 121.36(10) . . ?
C22 C21 C20 120.90(11) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 119.80(11) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.33(11) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 118.66(11) . . ?
C23 C24 C28 119.30(10) . . ?
C19 C24 C28 122.03(10) . . ?
C20 C25 C26 112.73(11) . . ?
C20 C25 C27 110.05(11) . . ?
C26 C25 C27 111.01(12) . . ?
C20 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.85(10) . . ?
C24 C28 C29 111.50(10) . . ?
C30 C28 C29 110.28(10) . . ?
C24 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 P1 168.57(10) . . ?
O1 C32 C33 108.51(9) . . ?
O1 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O1 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
O2 C33 C32 108.36(9) . . ?
O2 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
O2 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
O2 C34 C35 108.41(10) . . ?
O2 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
O2 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O3 C35 C34 108.76(10) . . ?
O3 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
O3 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O3 C36 C37 109.03(9) . . ?
O3 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O3 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O4 C37 C36 108.40(9) . . ?
O4 C37 K1 49.33(5) . . ?
C36 C37 K1 83.48(6) . . ?
O4 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
K1 C37 H37A 80.3 . . ?
O4 C37 H37B 110.0 . . ?
C36 C37 H37B 110.0 . . ?
K1 C37 H37B 159.1 . . ?
H37A C37 H37B 108.4 . . ?
O4 C38 C39 108.24(10) . . ?
O4 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O4 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O5 C39 C38 108.64(10) . . ?
O5 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O5 C40 C41 108.40(10) . . ?
O5 C40 H40A 110.0 . . ?
C41 C40 H40A 110.0 . . ?
O5 C40 H40B 110.0 . . ?
C41 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O6 C41 C40 107.88(10) . . ?
O6 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
O6 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O6 C42 C43 108.38(10) . . ?
O6 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
O6 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
O1 C43 C42 108.76(9) . . ?
O1 C43 H43A 109.9 . . ?
C42 C43 H43A 109.9 . . ?
O1 C43 H43B 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C51 C50 C55 118.21(12) . . ?
C51 C50 C56 120.71(12) . . ?
C55 C50 C56 121.05(12) . . ?
C52 C51 C50 121.18(12) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 119.91(12) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 119.53(13) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 120.45(12) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.71(12) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C65 C60 C61 118.49(13) . . ?
C65 C60 C66 120.26(13) . . ?
C61 C60 C66 121.25(13) . . ?
C62 C61 C60 120.85(12) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C63 C62 C61 120.06(13) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 119.21(13) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 120.49(13) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C60 C65 C64 120.87(13) . . ?
C60 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C60 C66 H66A 109.5 . . ?
C60 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C60 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
P1 C31 1.7703(12) . ?
P1 C1 1.8185(10) . ?
N1 C31 1.1631(15) . ?
N1 K1 2.8371(11) . ?
K1 O3 2.7775(9) . ?
K1 O4 2.8081(9) . ?
K1 O5 2.8733(9) . ?
K1 O6 2.9277(9) . ?
K1 O1 2.9749(8) . ?
K1 O2 2.9915(9) . ?
K1 C10 3.4637(12) . ?
K1 C37 3.5222(12) . ?
O1 C32 1.4211(14) . ?
O1 C43 1.4224(14) . ?
O2 C33 1.4183(14) . ?
O2 C34 1.4184(15) . ?
O3 C35 1.4197(15) . ?
O3 C36 1.4293(14) . ?
O4 C38 1.4249(14) . ?
O4 C37 1.4303(14) . ?
O5 C39 1.4225(15) . ?
O5 C40 1.4262(15) . ?
O6 C42 1.4229(15) . ?
O6 C41 1.4268(14) . ?
C1 C2 1.4224(14) . ?
C1 C6 1.4275(14) . ?
C2 C3 1.3998(14) . ?
C2 C7 1.4997(14) . ?
C3 C4 1.3893(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3941(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.3922(14) . ?
C5 H5 0.9500 . ?
C6 C19 1.5001(14) . ?
C7 C12 1.4067(14) . ?
C7 C8 1.4125(14) . ?
C8 C9 1.3959(15) . ?
C8 C13 1.5198(16) . ?
C9 C10 1.3871(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3863(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.3981(15) . ?
C11 H11 0.9500 . ?
C12 C16 1.5192(15) . ?
C13 C14 1.5259(18) . ?
C13 C15 1.5316(19) . ?
C13 H13 1.0000 . ?
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 C17 1.5299(17) . ?
C16 C18 1.5335(17) . ?
C16 H16 1.0000 . ?
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 C24 1.4083(15) . ?
C19 C20 1.4115(16) . ?
C20 C21 1.3973(16) . ?
C20 C25 1.5192(17) . ?
C21 C22 1.3849(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3846(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3976(15) . ?
C23 H23 0.9500 . ?
C24 C28 1.5191(16) . ?
C25 C26 1.533(2) . ?
C25 C27 1.533(2) . ?
C25 H25 1.0000 . ?
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 C30 1.5317(17) . ?
C28 C29 1.5341(17) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.5028(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5036(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5005(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.4998(18) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.5002(19) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.4991(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C50 C51 1.3938(17) . ?
C50 C55 1.3954(18) . ?
C50 C56 1.5047(19) . ?
C51 C52 1.3852(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.3886(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.385(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C60 C65 1.3866(19) . ?
C60 C61 1.3929(19) . ?
C60 C66 1.511(2) . ?
C61 C62 1.392(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.387(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.387(2) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C31 P1 C1 C2 7.33(11) . . . . ?
C31 P1 C1 C6 -174.86(8) . . . . ?
C6 C1 C2 C3 6.11(14) . . . . ?
P1 C1 C2 C3 -176.12(8) . . . . ?
C6 C1 C2 C7 -169.55(9) . . . . ?
P1 C1 C2 C7 8.22(15) . . . . ?
C1 C2 C3 C4 -3.28(15) . . . . ?
C7 C2 C3 C4 172.74(10) . . . . ?
C2 C3 C4 C5 -1.39(16) . . . . ?
C3 C4 C5 C6 2.95(16) . . . . ?
C4 C5 C6 C1 0.14(16) . . . . ?
C4 C5 C6 C19 -178.74(10) . . . . ?
C2 C1 C6 C5 -4.64(14) . . . . ?
P1 C1 C6 C5 177.25(8) . . . . ?
C2 C1 C6 C19 174.21(9) . . . . ?
P1 C1 C6 C19 -3.91(12) . . . . ?
C3 C2 C7 C12 77.71(12) . . . . ?
C1 C2 C7 C12 -106.44(12) . . . . ?
C3 C2 C7 C8 -97.26(12) . . . . ?
C1 C2 C7 C8 78.58(13) . . . . ?
C12 C7 C8 C9 -2.62(16) . . . . ?
C2 C7 C8 C9 172.39(10) . . . . ?
C12 C7 C8 C13 176.74(10) . . . . ?
C2 C7 C8 C13 -8.24(15) . . . . ?
C7 C8 C9 C10 0.62(17) . . . . ?
C13 C8 C9 C10 -178.76(11) . . . . ?
C8 C9 C10 C11 1.60(18) . . . . ?
C8 C9 C10 K1 97.41(11) . . . . ?
C9 C10 C11 C12 -1.85(17) . . . . ?
K1 C10 C11 C12 -103.44(10) . . . . ?
C10 C11 C12 C7 -0.14(16) . . . . ?
C10 C11 C12 C16 178.40(10) . . . . ?
C8 C7 C12 C11 2.39(15) . . . . ?
C2 C7 C12 C11 -172.52(10) . . . . ?
C8 C7 C12 C16 -176.11(10) . . . . ?
C2 C7 C12 C16 8.99(15) . . . . ?
C9 C8 C13 C14 52.31(15) . . . . ?
C7 C8 C13 C14 -127.05(12) . . . . ?
C9 C8 C13 C15 -71.63(14) . . . . ?
C7 C8 C13 C15 109.01(12) . . . . ?
C11 C12 C16 C17 64.72(13) . . . . ?
C7 C12 C16 C17 -116.79(11) . . . . ?
C11 C12 C16 C18 -58.67(14) . . . . ?
C7 C12 C16 C18 119.83(12) . . . . ?
C5 C6 C19 C24 -81.48(12) . . . . ?
C1 C6 C19 C24 99.62(12) . . . . ?
C5 C6 C19 C20 95.62(12) . . . . ?
C1 C6 C19 C20 -83.28(13) . . . . ?
C24 C19 C20 C21 0.84(16) . . . . ?
C6 C19 C20 C21 -176.24(10) . . . . ?
C24 C19 C20 C25 178.30(10) . . . . ?
C6 C19 C20 C25 1.21(16) . . . . ?
C19 C20 C21 C22 -0.99(18) . . . . ?
C25 C20 C21 C22 -178.49(11) . . . . ?
C20 C21 C22 C23 0.71(18) . . . . ?
C21 C22 C23 C24 -0.28(18) . . . . ?
C22 C23 C24 C19 0.15(17) . . . . ?
C22 C23 C24 C28 179.40(11) . . . . ?
C20 C19 C24 C23 -0.43(16) . . . . ?
C6 C19 C24 C23 176.65(10) . . . . ?
C20 C19 C24 C28 -179.66(10) . . . . ?
C6 C19 C24 C28 -2.58(15) . . . . ?
C21 C20 C25 C26 -50.11(16) . . . . ?
C19 C20 C25 C26 132.45(12) . . . . ?
C21 C20 C25 C27 74.42(15) . . . . ?
C19 C20 C25 C27 -103.02(13) . . . . ?
C23 C24 C28 C30 57.52(14) . . . . ?
C19 C24 C28 C30 -123.26(11) . . . . ?
C23 C24 C28 C29 -66.50(14) . . . . ?
C19 C24 C28 C29 112.73(12) . . . . ?
K1 N1 C31 P1 137.9(4) . . . . ?
C1 P1 C31 N1 176.4(6) . . . . ?
C43 O1 C32 C33 -177.09(9) . . . . ?
K1 O1 C32 C33 35.96(11) . . . . ?
C34 O2 C33 C32 -178.30(10) . . . . ?
K1 O2 C33 C32 57.47(10) . . . . ?
O1 C32 C33 O2 -59.78(12) . . . . ?
C33 O2 C34 C35 170.08(10) . . . . ?
K1 O2 C34 C35 -61.21(11) . . . . ?
C36 O3 C35 C34 -179.46(10) . . . . ?
K1 O3 C35 C34 -31.67(13) . . . . ?
O2 C34 C35 O3 63.23(14) . . . . ?
C35 O3 C36 C37 -179.18(10) . . . . ?
K1 O3 C36 C37 31.12(11) . . . . ?
C38 O4 C37 C36 -175.78(9) . . . . ?
K1 O4 C37 C36 63.68(9) . . . . ?
C38 O4 C37 K1 120.55(9) . . . . ?
O3 C36 C37 O4 -64.46(12) . . . . ?
O3 C36 C37 K1 -21.28(8) . . . . ?
C37 O4 C38 C39 178.31(9) . . . . ?
K1 O4 C38 C39 -62.32(10) . . . . ?
C40 O5 C39 C38 -179.14(10) . . . . ?
K1 O5 C39 C38 -39.63(11) . . . . ?
O4 C38 C39 O5 69.71(12) . . . . ?
C39 O5 C40 C41 173.39(10) . . . . ?
K1 O5 C40 C41 36.15(12) . . . . ?
C42 O6 C41 C40 -172.53(9) . . . . ?
K1 O6 C41 C40 62.21(10) . . . . ?
O5 C40 C41 O6 -65.91(12) . . . . ?
C41 O6 C42 C43 171.90(9) . . . . ?
K1 O6 C42 C43 -63.73(10) . . . . ?
C32 O1 C43 C42 177.40(9) . . . . ?
K1 O1 C43 C42 -34.22(11) . . . . ?
O6 C42 C43 O1 65.15(12) . . . . ?
C55 C50 C51 C52 -1.51(18) . . . . ?
C56 C50 C51 C52 176.52(12) . . . . ?
C50 C51 C52 C53 0.57(19) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
C52 C53 C54 C55 -0.9(2) . . . . ?
C53 C54 C55 C50 -0.1(2) . . . . ?
C51 C50 C55 C54 1.27(18) . . . . ?
C56 C50 C55 C54 -176.76(13) . . . . ?
C65 C60 C61 C62 -1.69(18) . . . . ?
C66 C60 C61 C62 177.81(12) . . . . ?
C60 C61 C62 C63 0.45(19) . . . . ?
C61 C62 C63 C64 1.21(19) . . . . ?
C62 C63 C64 C65 -1.61(19) . . . . ?
C61 C60 C65 C64 1.29(18) . . . . ?
C66 C60 C65 C64 -178.21(12) . . . . ?
C63 C64 C65 C60 0.35(19) . . . . ?
