#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565083.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_1565083
loop_
_publ_author_name
'Jung, Jochen'
'Legendre, Christina M.'
'Demeshko, Serhiy'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Imidosulfonate scorpionate ligands in lanthanide single-molecule magnet
 design: slow magnetic relaxation and butterfly hysteresis in [ClDy{Ph
 ₂ PCH ₂ S(N t Bu) ₃ }
 ₂ ]
;
_journal_issue                   46
_journal_name_full               'Dalton Transactions'
_journal_page_first              17194
_journal_page_last               17201
_journal_paper_doi               10.1039/D1DT03555J
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C37 H63 K N3 O3 P S'
_chemical_formula_sum            'C37 H63 K N3 O3 P S'
_chemical_formula_weight         700.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.652(2)
_cell_length_b                   23.512(3)
_cell_length_c                   13.643(2)
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.2135
_cell_measurement_theta_min      2.373
_cell_volume                     4004.9(10)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            135236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         20.276
_diffrn_reflns_theta_min         1.367
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     917
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0345
_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)+(0.0335P)²+2.9007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0872
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6518
_reflns_number_total             7900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03555j2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565083
_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   0.960
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.27145(3) 0.24189(2) 0.23785(3) 0.02131(9) Uani 1 1 d . . . . .
S1 S 0.40660(3) 0.37938(2) 0.23358(3) 0.01437(9) Uani 1 1 d . . . . .
P1 P 0.20241(3) 0.36618(2) 0.32598(3) 0.01601(10) Uani 1 1 d . . . . .
N1 N 0.44070(10) 0.31626(6) 0.25892(9) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.53812(13) 0.30015(7) 0.32932(12) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.50765(11) 0.41696(6) 0.23886(10) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.64145(13) 0.30920(8) 0.28592(14) 0.0263(4) Uani 1 1 d . . . . .
H2A H 0.635822 0.289421 0.222062 0.039 Uiso 1 1 calc R U . . .
H2B H 0.702420 0.294013 0.331977 0.039 Uiso 1 1 calc R U . . .
H2C H 0.652083 0.349957 0.276023 0.039 Uiso 1 1 calc R U . . .
N3 N 0.31271(10) 0.38130(6) 0.14424(9) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.54849(15) 0.32994(8) 0.43062(12) 0.0259(4) Uani 1 1 d . . . . .
H3A H 0.558787 0.370842 0.422003 0.039 Uiso 1 1 calc R U . . .
H3B H 0.610130 0.314376 0.475345 0.039 Uiso 1 1 calc R U . . .
H3C H 0.483176 0.323626 0.459129 0.039 Uiso 1 1 calc R U . . .
C4 C 0.52415(14) 0.23622(7) 0.34628(14) 0.0259(4) Uani 1 1 d . . . . .
H4A H 0.511366 0.216570 0.282103 0.039 Uiso 1 1 calc R U . . .
H4B H 0.462986 0.230195 0.380893 0.039 Uiso 1 1 calc R U . . .
H4C H 0.589197 0.221098 0.386666 0.039 Uiso 1 1 calc R U . . .
C5 C 0.32593(13) 0.36248(7) 0.04330(11) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.24054(15) 0.39517(8) -0.02740(12) 0.0267(4) Uani 1 1 d . . . . .
H6A H 0.242226 0.383142 -0.095908 0.040 Uiso 1 1 calc R U . . .
H6B H 0.255130 0.436057 -0.021143 0.040 Uiso 1 1 calc R U . . .
H6C H 0.169684 0.387209 -0.010348 0.040 Uiso 1 1 calc R U . . .
C7 C 0.30340(14) 0.29858(7) 0.03005(12) 0.0234(4) Uani 1 1 d . . . . .
H7A H 0.303813 0.287962 -0.039345 0.035 Uiso 1 1 calc R U . . .
H7B H 0.233153 0.289906 0.047854 0.035 Uiso 1 1 calc R U . . .
H7C H 0.358837 0.277074 0.073187 0.035 Uiso 1 1 calc R U . . .
C8 C 0.43619(14) 0.37457(8) 0.01440(12) 0.0239(4) Uani 1 1 d . . . . .
H8A H 0.436285 0.362414 -0.054296 0.036 Uiso 1 1 calc R U . . .
H8B H 0.491329 0.353577 0.058805 0.036 Uiso 1 1 calc R U . . .
H8C H 0.451275 0.415417 0.020258 0.036 Uiso 1 1 calc R U . . .
C9 C 0.51106(14) 0.47956(7) 0.23254(12) 0.0216(4) Uani 1 1 d . . . . .
C10 C 0.41365(15) 0.50891(7) 0.17130(13) 0.0271(4) Uani 1 1 d . . . . .
H10A H 0.426765 0.549935 0.169213 0.041 Uiso 1 1 calc R U . . .
H10B H 0.350044 0.501865 0.202044 0.041 Uiso 1 1 calc R U . . .
H10C H 0.402009 0.493646 0.103559 0.041 Uiso 1 1 calc R U . . .
C11 C 0.53104(15) 0.50485(8) 0.33809(13) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.540643 0.546095 0.334111 0.040 Uiso 1 1 calc R U . . .
H11B H 0.595669 0.487817 0.376086 0.040 Uiso 1 1 calc R U . . .
H11C H 0.469523 0.496719 0.371207 0.040 Uiso 1 1 calc R U . . .
C12 C 0.60893(15) 0.49298(8) 0.18330(14) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.596557 0.478976 0.114740 0.045 Uiso 1 1 calc R U . . .
H12B H 0.672348 0.474331 0.220382 0.045 Uiso 1 1 calc R U . . .
H12C H 0.620413 0.534198 0.183329 0.045 Uiso 1 1 calc R U . . .
C13 C 0.32899(13) 0.40523(7) 0.32675(11) 0.0174(3) Uani 1 1 d . . . . .
H13A H 0.312688 0.446045 0.314469 0.021 Uiso 1 1 calc R U . . .
H13B H 0.373095 0.401824 0.393390 0.021 Uiso 1 1 calc R U . . .
C14 C 0.19090(12) 0.36293(7) 0.45858(12) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.13151(14) 0.31800(7) 0.48819(13) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.101043 0.290811 0.440306 0.027 Uiso 1 1 calc R U . . .
C16 C 0.11583(14) 0.31206(8) 0.58614(13) 0.0278(4) Uani 1 1 d . . . . .
H16 H 0.074310 0.281375 0.604570 0.033 Uiso 1 1 calc R U . . .
C17 C 0.16091(14) 0.35098(8) 0.65666(13) 0.0267(4) Uani 1 1 d . . . . .
H17 H 0.150998 0.346937 0.723853 0.032 Uiso 1 1 calc R U . . .
C18 C 0.22068(14) 0.39598(8) 0.62904(13) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.251589 0.422800 0.677402 0.030 Uiso 1 1 calc R U . . .
C19 C 0.23544(13) 0.40190(7) 0.53085(12) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.276383 0.432888 0.512629 0.025 Uiso 1 1 calc R U . . .
C20 C 0.10242(13) 0.42175(7) 0.28398(12) 0.0198(3) Uani 1 1 d . . . . .
C21 C 0.10615(13) 0.45004(7) 0.19466(12) 0.0215(4) Uani 1 1 d . . . . .
H21 H 0.161262 0.441244 0.157379 0.026 Uiso 1 1 calc R U . . .
C22 C 0.03028(14) 0.49080(8) 0.15985(13) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.034021 0.509641 0.098914 0.032 Uiso 1 1 calc R U . . .
C23 C -0.05054(17) 0.50441(9) 0.21234(15) 0.0399(5) Uani 1 1 d . . . . .
H23 H -0.102023 0.532626 0.188324 0.048 Uiso 1 1 calc R U . . .
C24 C -0.05549(19) 0.47643(11) 0.30028(17) 0.0511(7) Uani 1 1 d . . . . .
H24 H -0.111019 0.485397 0.336972 0.061 Uiso 1 1 calc R U . . .
C25 C 0.01980(16) 0.43526(9) 0.33584(15) 0.0374(5) Uani 1 1 d . . . . .
H25 H 0.014797 0.416133 0.396251 0.045 Uiso 1 1 calc R U . . .
O1 O 0.2904(4) 0.1467(2) 0.1383(4) 0.0422(11) Uani 0.670(3) 1 d D U P A 1
C26 C 0.3536(4) 0.1303(2) 0.0595(4) 0.0548(11) Uani 0.670(3) 1 d D U P A 1
H26A H 0.347704 0.159998 0.007479 0.066 Uiso 0.670(3) 1 calc R U P A 1
H26B H 0.430094 0.125584 0.088254 0.066 Uiso 0.670(3) 1 calc R U P A 1
C27 C 0.3104(4) 0.07759(18) 0.0179(3) 0.0392(9) Uani 0.670(3) 1 d D U P A 1
H27A H 0.368722 0.051217 0.008038 0.047 Uiso 0.670(3) 1 calc R U P A 1
H27B H 0.264402 0.084205 -0.047054 0.047 Uiso 0.670(3) 1 calc R U P A 1
C28 C 0.2454(3) 0.05314(19) 0.0912(3) 0.0347(9) Uani 0.670(3) 1 d D U P A 1
H28A H 0.183963 0.030822 0.057033 0.042 Uiso 0.670(3) 1 calc R U P A 1
H28B H 0.290013 0.028512 0.140334 0.042 Uiso 0.670(3) 1 calc R U P A 1
C29 C 0.2088(3) 0.1042(2) 0.1392(4) 0.0279(9) Uani 0.670(3) 1 d D U P A 1
H29A H 0.139582 0.117740 0.102122 0.034 Uiso 0.670(3) 1 calc R U P A 1
H29B H 0.199302 0.095538 0.208279 0.034 Uiso 0.670(3) 1 calc R U P A 1
O1A O 0.2765(11) 0.1527(6) 0.1138(11) 0.0371(18) Uani 0.240(3) 1 d D U P A 2
C26A C 0.3789(8) 0.1288(5) 0.1051(9) 0.0410(17) Uani 0.240(3) 1 d D U P A 2
H26C H 0.421198 0.156157 0.072158 0.049 Uiso 0.240(3) 1 calc R U P A 2
H26D H 0.419308 0.120014 0.171781 0.049 Uiso 0.240(3) 1 calc R U P A 2
C27A C 0.3608(10) 0.0777(5) 0.0473(9) 0.0456(17) Uani 0.240(3) 1 d D U P A 2
H27C H 0.426174 0.054280 0.050034 0.055 Uiso 0.240(3) 1 calc R U P A 2
H27D H 0.328640 0.085174 -0.022656 0.055 Uiso 0.240(3) 1 calc R U P A 2
C28A C 0.2811(9) 0.0527(5) 0.1079(11) 0.0380(18) Uani 0.240(3) 1 d D U P A 2
H28C H 0.227170 0.029209 0.065223 0.046 Uiso 0.240(3) 1 calc R U P A 2
H28D H 0.318391 0.028612 0.162211 0.046 Uiso 0.240(3) 1 calc R U P A 2
C29A C 0.2303(13) 0.1008(6) 0.1479(16) 0.040(2) Uani 0.240(3) 1 d D U P A 2
H29C H 0.242946 0.099267 0.221351 0.048 Uiso 0.240(3) 1 calc R U P A 2
H29D H 0.152019 0.099957 0.124391 0.048 Uiso 0.240(3) 1 calc R U P A 2
O1B O 0.3374(18) 0.1482(7) 0.1258(14) 0.040(2) Uani 0.089(2) 1 d D U P A 3
C26B C 0.374(2) 0.0927(8) 0.1625(14) 0.0445(19) Uani 0.089(2) 1 d D U P A 3
H26E H 0.322542 0.075767 0.201490 0.053 Uiso 0.089(2) 1 calc R U P A 3
H26F H 0.444638 0.095870 0.205713 0.053 Uiso 0.089(2) 1 calc R U P A 3
C27B C 0.383(2) 0.0573(9) 0.0752(17) 0.044(2) Uani 0.089(2) 1 d D U P A 3
H27E H 0.371318 0.016487 0.088443 0.053 Uiso 0.089(2) 1 calc R U P A 3
H27F H 0.452585 0.062224 0.052745 0.053 Uiso 0.089(2) 1 calc R U P A 3
C28B C 0.291(3) 0.0816(11) 0.000(2) 0.042(2) Uani 0.089(2) 1 d D U P A 3
H28E H 0.293125 0.068824 -0.068397 0.050 Uiso 0.089(2) 1 calc R U P A 3
H28F H 0.219745 0.073604 0.018459 0.050 Uiso 0.089(2) 1 calc R U P A 3
C29B C 0.323(2) 0.1416(9) 0.0168(14) 0.038(2) Uani 0.089(2) 1 d D U P A 3
H29E H 0.267030 0.167580 -0.016471 0.045 Uiso 0.089(2) 1 calc R U P A 3
H29F H 0.391012 0.149431 -0.008259 0.045 Uiso 0.089(2) 1 calc R U P A 3
O2 O 0.27612(12) 0.16721(6) 0.39373(12) 0.0481(4) Uani 1 1 d D U . . .
C30 C 0.34309(19) 0.11793(10) 0.41133(18) 0.0461(6) Uani 1 1 d D U . . .
H30A H 0.418499 0.127844 0.408115 0.055 Uiso 0.723(12) 1 calc R U P B 1
H30B H 0.319473 0.088242 0.361091 0.055 Uiso 0.723(12) 1 calc R U P B 1
H30C H 0.343623 0.097403 0.348060 0.055 Uiso 0.277(12) 1 calc R U P B 2
H30D H 0.417416 0.129720 0.437545 0.055 Uiso 0.277(12) 1 calc R U P B 2
C31 C 0.3324(3) 0.0973(2) 0.5127(3) 0.0358(10) Uani 0.723(12) 1 d D U P B 1
H31A H 0.335907 0.055287 0.515971 0.043 Uiso 0.723(12) 1 calc R U P B 1
H31B H 0.389812 0.113239 0.563200 0.043 Uiso 0.723(12) 1 calc R U P B 1
C32 C 0.22590(19) 0.11795(9) 0.52883(16) 0.0403(5) Uani 1 1 d D U . . .
H32A H 0.224065 0.124372 0.600247 0.048 Uiso 0.723(12) 1 calc R U P B 1
H32B H 0.168653 0.090785 0.502100 0.048 Uiso 0.723(12) 1 calc R U P B 1
H32C H 0.155814 0.098529 0.523875 0.048 Uiso 0.277(12) 1 calc R U P B 2
H32D H 0.254400 0.124838 0.599777 0.048 Uiso 0.277(12) 1 calc R U P B 2
C33 C 0.21483(16) 0.17285(9) 0.47192(16) 0.0368(5) Uani 1 1 d D U . . .
H33A H 0.138707 0.180110 0.444488 0.044 Uiso 1 1 calc R U . . .
H33B H 0.241982 0.204925 0.515899 0.044 Uiso 1 1 calc R U . . .
C31A C 0.3053(10) 0.0818(4) 0.4797(10) 0.036(2) Uani 0.277(12) 1 d D U P B 2
H31C H 0.365245 0.068289 0.530154 0.043 Uiso 0.277(12) 1 calc R U P B 2
H31D H 0.268649 0.048365 0.445486 0.043 Uiso 0.277(12) 1 calc R U P B 2
O3 O 0.05939(10) 0.22935(6) 0.18178(10) 0.0312(3) Uani 1 1 d D U . . .
C34 C -0.01293(16) 0.19027(9) 0.21700(16) 0.0378(5) Uani 1 1 d D U . . .
H34A H 0.026750 0.162194 0.263037 0.045 Uiso 1 1 calc R U . . .
H34B H -0.055880 0.169692 0.160919 0.045 Uiso 1 1 calc R U . . .
C35 C -0.08428(16) 0.22702(9) 0.27045(16) 0.0387(5) Uani 1 1 d D U . . .
H35A H -0.056898 0.228278 0.342625 0.046 Uiso 0.80(2) 1 calc R U P C 1
H35B H -0.158496 0.212199 0.260101 0.046 Uiso 0.80(2) 1 calc R U P C 1
H35C H -0.152086 0.207566 0.277330 0.046 Uiso 0.20(2) 1 calc R U P C 2
H35D H -0.047352 0.239294 0.336624 0.046 Uiso 0.20(2) 1 calc R U P C 2
C36 C -0.0802(4) 0.2864(2) 0.2237(4) 0.0345(10) Uani 0.80(2) 1 d D U P C 1
H36A H -0.152154 0.298720 0.191101 0.041 Uiso 0.80(2) 1 calc R U P C 1
H36B H -0.050894 0.314969 0.274186 0.041 Uiso 0.80(2) 1 calc R U P C 1
C37 C -0.00509(15) 0.27756(9) 0.14748(14) 0.0320(4) Uani 1 1 d D U . . .
H37A H -0.046681 0.270189 0.080766 0.038 Uiso 0.80(2) 1 calc R U P C 1
H37B H 0.040238 0.311573 0.143852 0.038 Uiso 0.80(2) 1 calc R U P C 1
H37C H -0.026911 0.275849 0.074497 0.038 Uiso 0.20(2) 1 calc R U P C 2
H37D H 0.035402 0.313206 0.164440 0.038 Uiso 0.20(2) 1 calc R U P C 2
C36A C -0.1020(14) 0.2755(8) 0.1985(16) 0.040(3) Uani 0.20(2) 1 d D U P C 2
H36C H -0.109616 0.311670 0.233859 0.048 Uiso 0.20(2) 1 calc R U P C 2
H36D H -0.167640 0.269253 0.149403 0.048 Uiso 0.20(2) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1399 0.1562 '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
O1 K1 O3 86.00(11) . . ?
O3 K1 O1A 82.0(3) . . ?
O1 K1 N1 117.29(11) . . ?
O3 K1 N1 145.79(4) . . ?
O1A K1 N1 117.6(3) . . ?
O1 K1 O2 82.22(11) . . ?
O3 K1 O2 92.61(5) . . ?
O1A K1 O2 89.4(3) . . ?
N1 K1 O2 114.02(5) . . ?
O3 K1 O1B 97.3(4) . . ?
N1 K1 O1B 104.8(4) . . ?
O2 K1 O1B 87.2(4) . . ?
O1 K1 P1 167.80(10) . . ?
O3 K1 P1 83.73(3) . . ?
O1A K1 P1 160.3(3) . . ?
N1 K1 P1 69.44(3) . . ?
O2 K1 P1 104.77(4) . . ?
O1B K1 P1 168.0(4) . . ?
O1 K1 S1 131.04(11) . . ?
O3 K1 S1 122.69(3) . . ?
O1A K1 S1 128.1(3) . . ?
N1 K1 S1 23.14(3) . . ?
O2 K1 S1 128.61(4) . . ?
O1B K1 S1 119.4(4) . . ?
P1 K1 S1 51.792(14) . . ?
N2 S1 N3 122.66(7) . . ?
N2 S1 N1 109.56(7) . . ?
N3 S1 N1 110.32(7) . . ?
N2 S1 C13 108.07(7) . . ?
N3 S1 C13 96.13(7) . . ?
N1 S1 C13 108.68(7) . . ?
N2 S1 K1 152.68(5) . . ?
N3 S1 K1 74.89(5) . . ?
N1 S1 K1 43.42(5) . . ?
C13 S1 K1 88.72(5) . . ?
C14 P1 C20 100.10(7) . . ?
C14 P1 C13 102.82(7) . . ?
C20 P1 C13 101.56(8) . . ?
C14 P1 K1 112.69(5) . . ?
C20 P1 K1 135.76(5) . . ?
C13 P1 K1 99.24(5) . . ?
C1 N1 S1 123.66(11) . . ?
C1 N1 K1 117.23(9) . . ?
S1 N1 K1 113.45(6) . . ?
N1 C1 C2 112.64(13) . . ?
N1 C1 C4 104.10(13) . . ?
C2 C1 C4 108.66(14) . . ?
N1 C1 C3 114.02(13) . . ?
C2 C1 C3 109.26(14) . . ?
C4 C1 C3 107.83(14) . . ?
C9 N2 S1 126.81(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 N3 S1 122.12(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 105.13(13) . . ?
N3 C5 C7 110.80(13) . . ?
C6 C5 C7 108.55(14) . . ?
N3 C5 C8 115.29(13) . . ?
C6 C5 C8 108.81(14) . . ?
C7 C5 C8 108.06(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C12 105.31(14) . . ?
N2 C9 C10 116.84(14) . . ?
C12 C9 C10 107.62(14) . . ?
N2 C9 C11 109.42(14) . . ?
C12 C9 C11 107.94(14) . . ?
C10 C9 C11 109.32(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 113.17(8) . . ?
S1 C13 H13A 108.9 . . ?
P1 C13 H13A 108.9 . . ?
S1 C13 H13B 108.9 . . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 117.89(15) . . ?
C15 C14 P1 116.66(12) . . ?
C19 C14 P1 125.45(13) . . ?
C16 C15 C14 121.51(16) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.72(17) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.83(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.17(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.88(16) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 118.02(16) . . ?
C25 C20 P1 122.56(13) . . ?
C21 C20 P1 119.36(13) . . ?
C22 C21 C20 120.63(16) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.94(17) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.92(18) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 120.74(19) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.73(18) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C29 O1 C26 107.2(4) . . ?
C29 O1 K1 117.3(3) . . ?
C26 O1 K1 133.8(3) . . ?
C27 C26 O1 107.1(4) . . ?
C27 C26 H26A 110.3 . . ?
O1 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
O1 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 106.3(4) . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 C27 103.2(3) . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
O1 C29 C28 106.5(4) . . ?
O1 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
O1 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C26A O1A C29A 96.5(10) . . ?
C26A O1A K1 118.0(9) . . ?
C29A O1A K1 113.4(11) . . ?
C27A C26A O1A 107.9(10) . . ?
C27A C26A H26C 110.1 . . ?
O1A C26A H26C 110.1 . . ?
C27A C26A H26D 110.1 . . ?
O1A C26A H26D 110.1 . . ?
H26C C26A H26D 108.4 . . ?
C26A C27A C28A 94.9(8) . . ?
C26A C27A H27C 112.8 . . ?
C28A C27A H27C 112.8 . . ?
C26A C27A H27D 112.8 . . ?
C28A C27A H27D 112.8 . . ?
H27C C27A H27D 110.2 . . ?
C29A C28A C27A 106.0(9) . . ?
C29A C28A H28C 110.5 . . ?
C27A C28A H28C 110.5 . . ?
C29A C28A H28D 110.5 . . ?
C27A C28A H28D 110.5 . . ?
H28C C28A H28D 108.7 . . ?
C28A C29A O1A 107.8(11) . . ?
C28A C29A H29C 110.1 . . ?
O1A C29A H29C 110.1 . . ?
C28A C29A H29D 110.1 . . ?
O1A C29A H29D 110.1 . . ?
H29C C29A H29D 108.5 . . ?
C26B O1B C29B 103.5(12) . . ?
C26B O1B K1 127.6(12) . . ?
C29B O1B K1 128.0(12) . . ?
O1B C26B C27B 107.0(12) . . ?
O1B C26B H26E 110.3 . . ?
C27B C26B H26E 110.3 . . ?
O1B C26B H26F 110.3 . . ?
C27B C26B H26F 110.3 . . ?
H26E C26B H26F 108.6 . . ?
C26B C27B C28B 100.4(14) . . ?
C26B C27B H27E 111.7 . . ?
C28B C27B H27E 111.7 . . ?
C26B C27B H27F 111.7 . . ?
C28B C27B H27F 111.7 . . ?
H27E C27B H27F 109.5 . . ?
C29B C28B C27B 95.5(14) . . ?
C29B C28B H28E 112.6 . . ?
C27B C28B H28E 112.6 . . ?
C29B C28B H28F 112.6 . . ?
C27B C28B H28F 112.6 . . ?
H28E C28B H28F 110.1 . . ?
C28B C29B O1B 103.8(14) . . ?
C28B C29B H29E 111.0 . . ?
O1B C29B H29E 111.0 . . ?
C28B C29B H29F 111.0 . . ?
O1B C29B H29F 111.0 . . ?
H29E C29B H29F 109.0 . . ?
C33 O2 C30 109.20(15) . . ?
C33 O2 K1 125.04(11) . . ?
C30 O2 K1 125.72(12) . . ?
C31A C30 O2 110.2(4) . . ?
O2 C30 C31 106.1(2) . . ?
O2 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O2 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C31A C30 H30C 109.6 . . ?
O2 C30 H30C 109.6 . . ?
C31A C30 H30D 109.6 . . ?
O2 C30 H30D 109.6 . . ?
H30C C30 H30D 108.1 . . ?
C32 C31 C30 104.6(2) . . ?
C32 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 102.5(2) . . ?
C33 C32 C31A 105.1(3) . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C33 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32C 110.7 . . ?
C31A C32 H32C 110.7 . . ?
C33 C32 H32D 110.7 . . ?
C31A C32 H32D 110.7 . . ?
H32C C32 H32D 108.8 . . ?
O2 C33 C32 106.93(16) . . ?
O2 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
O2 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C30 C31A C32 105.6(5) . . ?
C30 C31A H31C 110.6 . . ?
C32 C31A H31C 110.6 . . ?
C30 C31A H31D 110.6 . . ?
C32 C31A H31D 110.6 . . ?
H31C C31A H31D 108.7 . . ?
C37 O3 C34 104.86(14) . . ?
C37 O3 K1 119.80(11) . . ?
C34 O3 K1 129.62(12) . . ?
O3 C34 C35 104.92(16) . . ?
O3 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
O3 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
C36A C35 C34 99.0(6) . . ?
C34 C35 C36 104.75(19) . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C36A C35 H35C 112.0 . . ?
C34 C35 H35C 112.0 . . ?
C36A C35 H35D 112.0 . . ?
C34 C35 H35D 112.0 . . ?
H35C C35 H35D 109.7 . . ?
C37 C36 C35 103.0(2) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
O3 C37 C36A 106.7(5) . . ?
O3 C37 C36 105.60(18) . . ?
O3 C37 H37A 110.6 . . ?
C36 C37 H37A 110.6 . . ?
O3 C37 H37B 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.8 . . ?
O3 C37 H37C 110.4 . . ?
C36A C37 H37C 110.4 . . ?
O3 C37 H37D 110.4 . . ?
C36A C37 H37D 110.4 . . ?
H37C C37 H37D 108.6 . . ?
C35 C36A C37 106.3(7) . . ?
C35 C36A H36C 110.5 . . ?
C37 C36A H36C 110.5 . . ?
C35 C36A H36D 110.5 . . ?
C37 C36A H36D 110.5 . . ?
H36C C36A H36D 108.7 . . ?
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 O1 2.648(5) . ?
K1 O3 2.6844(14) . ?
K1 O1A 2.703(14) . ?
K1 N1 2.7434(14) . ?
K1 O2 2.7511(14) . ?
K1 O1B 2.881(17) . ?
K1 P1 3.3301(7) . ?
K1 S1 3.6620(6) . ?
S1 N2 1.5461(14) . ?
S1 N3 1.5588(14) . ?
S1 N1 1.5685(14) . ?
S1 C13 1.8314(16) . ?
P1 C14 1.8399(17) . ?
P1 C20 1.8442(17) . ?
P1 C13 1.8445(16) . ?
N1 C1 1.484(2) . ?
C1 C2 1.535(2) . ?
C1 C4 1.535(2) . ?
C1 C3 1.536(2) . ?
N2 C9 1.475(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C5 1.482(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.533(2) . ?
C5 C7 1.534(2) . ?
C5 C8 1.536(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.534(2) . ?
C9 C10 1.536(2) . ?
C9 C11 1.540(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(2) . ?
C14 C19 1.396(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.390(2) . ?
C20 C21 1.396(2) . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O1 C29 1.438(5) . ?
O1 C26 1.492(6) . ?
C26 C27 1.433(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.478(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O1A C26A 1.434(13) . ?
O1A C29A 1.462(13) . ?
C26A C27A 1.434(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.522(12) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.450(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
O1B C26B 1.446(14) . ?
O1B C29B 1.476(14) . ?
C26B C27B 1.472(14) . ?
C26B H26E 0.9900 . ?
C26B H26F 0.9900 . ?
C27B C28B 1.526(15) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C28B C29B 1.476(15) . ?
C28B H28E 0.9900 . ?
C28B H28F 0.9900 . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
O2 C33 1.423(2) . ?
O2 C30 1.433(2) . ?
C30 C31A 1.402(8) . ?
C30 C31 1.492(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C31 C32 1.481(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.501(3) . ?
C32 C31A 1.550(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
O3 C37 1.430(2) . ?
O3 C34 1.433(2) . ?
C34 C35 1.519(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36A 1.498(12) . ?
C35 C36 1.539(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 C37 1.532(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C36A 1.505(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
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
N2 S1 N1 C1 32.21(14) . . . . ?
N3 S1 N1 C1 170.13(12) . . . . ?
C13 S1 N1 C1 -85.67(13) . . . . ?
K1 S1 N1 C1 -152.62(16) . . . . ?
N2 S1 N1 K1 -175.17(6) . . . . ?
N3 S1 N1 K1 -37.26(9) . . . . ?
C13 S1 N1 K1 66.95(8) . . . . ?
S1 N1 C1 C2 -74.24(17) . . . . ?
K1 N1 C1 C2 134.09(12) . . . . ?
S1 N1 C1 C4 168.23(11) . . . . ?
K1 N1 C1 C4 16.56(15) . . . . ?
S1 N1 C1 C3 51.00(19) . . . . ?
K1 N1 C1 C3 -100.66(14) . . . . ?
N3 S1 N2 C9 56.50(16) . . . . ?
N1 S1 N2 C9 -171.79(13) . . . . ?
C13 S1 N2 C9 -53.53(15) . . . . ?
K1 S1 N2 C9 -179.03(9) . . . . ?
N2 S1 N3 C5 66.01(15) . . . . ?
N1 S1 N3 C5 -65.39(14) . . . . ?
C13 S1 N3 C5 -177.93(13) . . . . ?
K1 S1 N3 C5 -90.92(12) . . . . ?
S1 N3 C5 C6 -154.47(12) . . . . ?
S1 N3 C5 C7 88.44(15) . . . . ?
S1 N3 C5 C8 -34.66(19) . . . . ?
S1 N2 C9 C12 -148.56(13) . . . . ?
S1 N2 C9 C10 -29.2(2) . . . . ?
S1 N2 C9 C11 95.65(16) . . . . ?
N2 S1 C13 P1 177.66(8) . . . . ?
N3 S1 C13 P1 50.37(10) . . . . ?
N1 S1 C13 P1 -63.52(10) . . . . ?
K1 S1 C13 P1 -24.28(8) . . . . ?
C14 P1 C13 S1 143.23(9) . . . . ?
C20 P1 C13 S1 -113.46(9) . . . . ?
K1 P1 C13 S1 27.26(9) . . . . ?
C20 P1 C14 C15 101.37(13) . . . . ?
C13 P1 C14 C15 -154.19(13) . . . . ?
K1 P1 C14 C15 -48.31(13) . . . . ?
C20 P1 C14 C19 -77.83(15) . . . . ?
C13 P1 C14 C19 26.61(16) . . . . ?
K1 P1 C14 C19 132.50(13) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
P1 C14 C15 C16 -178.70(13) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 -0.1(2) . . . . ?
P1 C14 C19 C18 179.08(13) . . . . ?
C14 P1 C20 C25 -21.71(18) . . . . ?
C13 P1 C20 C25 -127.18(17) . . . . ?
K1 P1 C20 C25 116.40(16) . . . . ?
C14 P1 C20 C21 161.04(14) . . . . ?
C13 P1 C20 C21 55.58(15) . . . . ?
K1 P1 C20 C21 -60.84(16) . . . . ?
C25 C20 C21 C22 0.8(3) . . . . ?
P1 C20 C21 C22 178.14(13) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
P1 C20 C25 C24 -178.35(19) . . . . ?
C29 O1 C26 C27 -1.9(6) . . . . ?
K1 O1 C26 C27 -165.9(3) . . . . ?
O1 C26 C27 C28 -17.2(5) . . . . ?
C26 C27 C28 C29 29.4(4) . . . . ?
C26 O1 C29 C28 20.6(6) . . . . ?
K1 O1 C29 C28 -172.3(3) . . . . ?
C27 C28 C29 O1 -30.5(5) . . . . ?
C29A O1A C26A C27A 51.0(15) . . . . ?
K1 O1A C26A C27A 171.9(8) . . . . ?
O1A C26A C27A C28A -50.3(13) . . . . ?
C26A C27A C28A C29A 28.5(14) . . . . ?
C27A C28A C29A O1A -0.1(18) . . . . ?
C26A O1A C29A C28A -28.4(17) . . . . ?
K1 O1A C29A C28A -152.7(10) . . . . ?
C29B O1B C26B C27B 2(3) . . . . ?
K1 O1B C26B C27B 171.6(15) . . . . ?
O1B C26B C27B C28B -33(3) . . . . ?
C26B C27B C28B C29B 50(3) . . . . ?
C27B C28B C29B O1B -51(3) . . . . ?
C26B O1B C29B C28B 32(3) . . . . ?
K1 O1B C29B C28B -138(2) . . . . ?
C33 O2 C30 C31A 18.1(8) . . . . ?
K1 O2 C30 C31A -164.0(7) . . . . ?
C33 O2 C30 C31 -8.0(3) . . . . ?
K1 O2 C30 C31 169.8(3) . . . . ?
O2 C30 C31 C32 25.7(4) . . . . ?
C30 C31 C32 C33 -32.3(4) . . . . ?
C30 O2 C33 C32 -12.8(2) . . . . ?
K1 O2 C33 C32 169.41(13) . . . . ?
C31 C32 C33 O2 28.2(3) . . . . ?
C31A C32 C33 O2 3.5(7) . . . . ?
O2 C30 C31A C32 -15.1(11) . . . . ?
C33 C32 C31A C30 7.0(11) . . . . ?
C37 O3 C34 C35 -40.35(19) . . . . ?
K1 O3 C34 C35 112.17(16) . . . . ?
O3 C34 C35 C36A 41.7(10) . . . . ?
O3 C34 C35 C36 24.2(3) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C34 O3 C37 C36A 21.6(12) . . . . ?
K1 O3 C37 C36A -134.3(11) . . . . ?
C34 O3 C37 C36 40.4(3) . . . . ?
K1 O3 C37 C36 -115.4(3) . . . . ?
C35 C36 C37 O3 -23.8(4) . . . . ?
C34 C35 C36A C37 -27.7(16) . . . . ?
O3 C37 C36A C35 5.2(18) . . . . ?
