# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO7536_1a
_database_code_depnum_ccdc_archive 'CCDC 2184155'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 P S'
_chemical_formula_sum            'C18 H23 P S'
_chemical_formula_weight         302.39

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0974(3)
_cell_length_b                   8.5354(3)
_cell_length_c                   12.0938(4)
_cell_angle_alpha                83.001(2)
_cell_angle_beta                 77.127(2)
_cell_angle_gamma                89.041(2)
_cell_volume                     808.73(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    6301
_cell_measurement_theta_min      2.404
_cell_measurement_theta_max      27.366

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.288
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6301
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         27.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3602
_reflns_number_gt                3376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.8549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3602
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.76721(6) 0.34465(6) 0.26143(4) 0.02217(13) Uani 1 1 d . . . . .
P1 P 0.53440(6) 0.33041(5) 0.24243(4) 0.01608(12) Uani 1 1 d . . . . .
C1 C 0.3821(2) 0.2671(2) 0.37535(14) 0.0162(3) Uani 1 1 d . . . . .
C2 C 0.3533(2) 0.1035(2) 0.40756(15) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.2350(2) 0.0525(2) 0.50777(16) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.214203 -0.057460 0.528949 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1466(2) 0.1584(2) 0.57764(15) 0.0199(4) Uani 1 1 d . . . . .
C5 C 0.1803(2) 0.3188(2) 0.54620(15) 0.0204(4) Uani 1 1 d . . . . .
H5 H 0.121949 0.391883 0.593931 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2974(2) 0.3756(2) 0.44653(15) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.4466(3) -0.0197(2) 0.33766(17) 0.0250(4) Uani 1 1 d . . . . .
H7A H 0.399344 -0.024834 0.270307 0.037 Uiso 1 1 calc R U . . .
H7B H 0.433832 -0.122900 0.384281 0.037 Uiso 1 1 calc R U . . .
H7C H 0.567101 0.008929 0.313209 0.037 Uiso 1 1 calc R U . . .
C8 C 0.0217(3) 0.0997(3) 0.68679(17) 0.0280(4) Uani 1 1 d . . . . .
H8A H -0.072538 0.045045 0.668595 0.042 Uiso 1 1 calc R U . . .
H8B H -0.021683 0.189369 0.727715 0.042 Uiso 1 1 calc R U . . .
H8C H 0.078353 0.026478 0.734939 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3306(3) 0.5513(2) 0.42129(16) 0.0253(4) Uani 1 1 d . . . . .
H9A H 0.452397 0.571212 0.392905 0.038 Uiso 1 1 calc R U . . .
H9B H 0.290790 0.600732 0.491342 0.038 Uiso 1 1 calc R U . . .
H9C H 0.270029 0.596004 0.363253 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4403(2) 0.4923(2) 0.16549(14) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.5075(2) 0.6476(2) 0.13794(14) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.4159(2) 0.7623(2) 0.08572(15) 0.0182(3) Uani 1 1 d . . . . .
H12 H 0.460593 0.866770 0.067305 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2621(2) 0.7309(2) 0.05930(15) 0.0189(4) Uani 1 1 d . . . . .
C14 C 0.2013(2) 0.5761(2) 0.08322(15) 0.0188(3) Uani 1 1 d . . . . .
H14 H 0.098063 0.551675 0.063779 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2873(2) 0.4563(2) 0.13481(14) 0.0168(3) Uani 1 1 d . . . . .
C16 C 0.6724(2) 0.6993(2) 0.16229(16) 0.0222(4) Uani 1 1 d . . . . .
H16A H 0.766003 0.639330 0.121658 0.033 Uiso 1 1 calc R U . . .
H16B H 0.666645 0.679828 0.244621 0.033 Uiso 1 1 calc R U . . .
H16C H 0.691280 0.812202 0.136368 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1641(3) 0.8599(2) 0.00651(17) 0.0238(4) Uani 1 1 d . . . . .
H17A H 0.193828 0.863078 -0.076847 0.036 Uiso 1 1 calc R U . . .
H17B H 0.192257 0.961704 0.027754 0.036 Uiso 1 1 calc R U . . .
H17C H 0.042358 0.838704 0.034334 0.036 Uiso 1 1 calc R U . . .
C18 C 0.2101(2) 0.2922(2) 0.15557(17) 0.0216(4) Uani 1 1 d . . . . .
H18A H 0.106465 0.294164 0.126298 0.032 Uiso 1 1 calc R U . . .
H18B H 0.182762 0.256389 0.237755 0.032 Uiso 1 1 calc R U . . .
H18C H 0.291133 0.219628 0.116103 0.032 Uiso 1 1 calc R U . . .
H1P1 H 0.521(3) 0.214(3) 0.1751(19) 0.024(6) Uiso 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 P1 1.9568(6) . ?
P1 C10 1.8233(18) . ?
P1 C1 1.8234(17) . ?
P1 H1P1 1.38(2) . ?
C1 C6 1.407(2) . ?
C1 C2 1.411(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.516(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 C8 1.509(2) . ?
C5 C6 1.397(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.510(2) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.414(2) . ?
C10 C15 1.419(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.514(2) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C17 1.509(2) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.513(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C10 P1 C1 107.68(8) . . ?
C10 P1 S1 121.14(6) . . ?
C1 P1 S1 113.46(6) . . ?
C10 P1 H1P1 98.9(10) . . ?
C1 P1 H1P1 103.1(9) . . ?
S1 P1 H1P1 110.2(9) . . ?
C6 C1 C2 119.99(16) . . ?
C6 C1 P1 121.95(13) . . ?
C2 C1 P1 118.04(13) . . ?
C3 C2 C1 119.02(16) . . ?
C3 C2 C7 118.38(16) . . ?
C1 C2 C7 122.60(16) . . ?
C4 C3 C2 121.75(16) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.36(16) . . ?
C5 C4 C8 121.01(17) . . ?
C3 C4 C8 120.60(17) . . ?
C4 C5 C6 121.99(17) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.83(16) . . ?
C5 C6 C9 118.35(16) . . ?
C1 C6 C9 122.81(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.55(16) . . ?
C11 C10 P1 124.49(13) . . ?
C15 C10 P1 115.94(13) . . ?
C12 C11 C10 118.28(16) . . ?
C12 C11 C16 117.18(15) . . ?
C10 C11 C16 124.54(16) . . ?
C13 C12 C11 123.05(16) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 117.77(16) . . ?
C12 C13 C17 121.32(16) . . ?
C14 C13 C17 120.90(17) . . ?
C15 C14 C13 121.84(16) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C10 119.40(16) . . ?
C14 C15 C18 117.24(16) . . ?
C10 C15 C18 123.36(16) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         1.173
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BN246_1b
_database_code_depnum_ccdc_archive 'CCDC 2184156'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 P Se'
_chemical_formula_sum            'C18 H23 P Se'
_chemical_formula_weight         349.29

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1648(17)
_cell_length_b                   8.5743(16)
_cell_length_c                   12.161(2)
_cell_angle_alpha                82.479(5)
_cell_angle_beta                 77.391(5)
_cell_angle_gamma                89.456(5)
_cell_volume                     823.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    11315
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      31.567

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.366
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11315
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         31.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4881
_reflns_number_gt                4313
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.3608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.21532(2) 0.65506(2) 0.73674(2) 0.01825(5) Uani 1 1 d . . . . .
P1 P 0.46452(4) 0.66711(4) 0.75832(3) 0.01242(7) Uani 1 1 d . . . . .
H1 H 0.476(2) 0.780(2) 0.8194(15) 0.019(4) Uiso 1 1 d . . . . .
C1 C 0.55740(16) 0.50598(15) 0.83680(11) 0.0126(2) Uani 1 1 d . . . . .
C2 C 0.70714(16) 0.54454(15) 0.86902(11) 0.0142(2) Uani 1 1 d . . . . .
C3 C 0.79474(17) 0.42503(16) 0.91931(12) 0.0165(2) Uani 1 1 d . . . . .
H3 H 0.895963 0.450738 0.939903 0.020 Uiso 1 1 calc R U . . .
C4 C 0.73772(17) 0.26917(16) 0.94011(11) 0.0165(2) Uani 1 1 d . . . . .
C5 C 0.58661(17) 0.23557(15) 0.91290(11) 0.0161(2) Uani 1 1 d . . . . .
H5 H 0.544501 0.130240 0.929706 0.019 Uiso 1 1 calc R U . . .
C6 C 0.49354(16) 0.34974(15) 0.86185(11) 0.0142(2) Uani 1 1 d . . . . .
C7 C 0.78002(17) 0.70989(16) 0.85104(12) 0.0178(3) Uani 1 1 d . . . . .
H7A H 0.808504 0.748352 0.769543 0.027 Uiso 1 1 calc R U . . .
H7B H 0.881467 0.709358 0.881772 0.027 Uiso 1 1 calc R U . . .
H7C H 0.697273 0.779049 0.890178 0.027 Uiso 1 1 calc R U . . .
C8 C 0.83742(19) 0.14097(17) 0.99109(13) 0.0219(3) Uani 1 1 d . . . . .
H8A H 0.813332 0.138650 1.073847 0.033 Uiso 1 1 calc R U . . .
H8B H 0.957547 0.161879 0.960088 0.033 Uiso 1 1 calc R U . . .
H8C H 0.806100 0.039168 0.972405 0.033 Uiso 1 1 calc R U . . .
C9 C 0.33174(18) 0.29576(16) 0.83653(12) 0.0189(3) Uani 1 1 d . . . . .
H9A H 0.237666 0.352106 0.877485 0.028 Uiso 1 1 calc R U . . .
H9B H 0.315210 0.182424 0.861028 0.028 Uiso 1 1 calc R U . . .
H9C H 0.337345 0.317708 0.754639 0.028 Uiso 1 1 calc R U . . .
C10 C 0.61618(16) 0.73141(15) 0.62693(11) 0.0129(2) Uani 1 1 d . . . . .
C11 C 0.64587(17) 0.89450(15) 0.59386(11) 0.0152(2) Uani 1 1 d . . . . .
C12 C 0.76412(18) 0.94513(16) 0.49432(12) 0.0179(3) Uani 1 1 d . . . . .
H12 H 0.785543 1.054742 0.472292 0.021 Uiso 1 1 calc R U . . .
C13 C 0.85162(17) 0.83961(16) 0.42635(11) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.81692(18) 0.67957(16) 0.45909(12) 0.0182(3) Uani 1 1 d . . . . .
H14 H 0.874808 0.606616 0.412756 0.022 Uiso 1 1 calc R U . . .
C15 C 0.69964(17) 0.62281(15) 0.55793(11) 0.0157(2) Uani 1 1 d . . . . .
C16 C 0.5544(2) 1.01735(16) 0.66131(13) 0.0215(3) Uani 1 1 d . . . . .
H16A H 0.434474 0.989671 0.684192 0.032 Uiso 1 1 calc R U . . .
H16B H 0.569737 1.120293 0.614289 0.032 Uiso 1 1 calc R U . . .
H16C H 0.599599 1.021754 0.729177 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9770(2) 0.89728(19) 0.31837(13) 0.0251(3) Uani 1 1 d . . . . .
H17A H 0.922728 0.970558 0.269243 0.038 Uiso 1 1 calc R U . . .
H17B H 1.019052 0.807592 0.278806 0.038 Uiso 1 1 calc R U . . .
H17C H 1.070884 0.951200 0.336835 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6653(2) 0.44739(16) 0.58355(13) 0.0226(3) Uani 1 1 d . . . . .
H18A H 0.722867 0.402683 0.642850 0.034 Uiso 1 1 calc R U . . .
H18B H 0.706490 0.398458 0.514509 0.034 Uiso 1 1 calc R U . . .
H18C H 0.544172 0.427317 0.609903 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Se1 P1 2.1128(5) . ?
P1 C10 1.8191(13) . ?
P1 C1 1.8291(13) . ?
P1 H1 1.308(17) . ?
C1 C6 1.4129(18) . ?
C1 C2 1.4171(18) . ?
C2 C3 1.3960(19) . ?
C2 C7 1.5133(18) . ?
C3 C4 1.3924(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 C8 1.5101(19) . ?
C5 C6 1.3978(19) . ?
C5 H5 0.9500 . ?
C6 C9 1.5103(19) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.4066(18) . ?
C10 C11 1.4116(18) . ?
C11 C12 1.3950(19) . ?
C11 C16 1.5113(19) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3917(19) . ?
C13 C17 1.5066(19) . ?
C14 C15 1.3970(19) . ?
C14 H14 0.9500 . ?
C15 C18 1.5117(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C10 P1 C1 107.65(6) . . ?
C10 P1 Se1 113.42(5) . . ?
C1 P1 Se1 122.17(4) . . ?
C10 P1 H1 102.3(8) . . ?
C1 P1 H1 100.1(8) . . ?
Se1 P1 H1 108.5(8) . . ?
C6 C1 C2 119.87(12) . . ?
C6 C1 P1 124.47(10) . . ?
C2 C1 P1 115.61(9) . . ?
C3 C2 C1 119.16(12) . . ?
C3 C2 C7 117.30(12) . . ?
C1 C2 C7 123.54(12) . . ?
C4 C3 C2 121.75(13) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.99(12) . . ?
C5 C4 C8 121.15(13) . . ?
C3 C4 C8 120.86(13) . . ?
C4 C5 C6 122.95(12) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 118.14(12) . . ?
C5 C6 C9 117.09(11) . . ?
C1 C6 C9 124.77(12) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.29(12) . . ?
C15 C10 P1 121.41(10) . . ?
C11 C10 P1 118.28(10) . . ?
C12 C11 C10 118.79(12) . . ?
C12 C11 C16 118.33(12) . . ?
C10 C11 C16 122.88(12) . . ?
C13 C12 C11 121.88(12) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 118.27(12) . . ?
C14 C13 C17 120.82(13) . . ?
C12 C13 C17 120.88(13) . . ?
C13 C14 C15 122.08(13) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 118.63(12) . . ?
C14 C15 C18 118.11(12) . . ?
C10 C15 C18 123.24(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO7469_2a
_database_code_depnum_ccdc_archive 'CCDC 2184157'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 K2 O4 P2 S2'
_chemical_formula_sum            'C52 H76 K2 O4 P2 S2'
_chemical_formula_weight         969.38

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'
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   11.9719(2)
_cell_length_b                   16.8153(3)
_cell_length_c                   13.0896(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.338(1)
_cell_angle_gamma                90
_cell_volume                     2630.61(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    21077
_cell_measurement_theta_min      1.974
_cell_measurement_theta_max      27.479

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    0.362
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21077
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6005
_reflns_number_gt                5475
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²+2.4311P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6005
_refine_ls_number_parameters     314
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.59042(4) 0.40733(3) 0.90723(4) 0.03820(14) Uani 1 1 d . . . . .
S1 S 0.53046(4) 0.59451(3) 0.88557(4) 0.03422(14) Uani 1 1 d . . . . .
P1 P 0.37354(4) 0.57644(3) 0.81406(3) 0.02365(12) Uani 1 1 d . . . . .
O1 O 0.63184(15) 0.24980(11) 0.90842(17) 0.0572(5) Uani 1 1 d . . . . .
O2 O 0.80611(16) 0.41507(11) 0.83827(16) 0.0534(4) Uani 1 1 d . . . . .
C1 C 0.39080(14) 0.47300(10) 0.76620(13) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.46451(14) 0.45231(11) 0.68978(14) 0.0249(3) Uani 1 1 d . . . . .
C3 C 0.47693(16) 0.37239(11) 0.66336(15) 0.0304(4) Uani 1 1 d . . . . .
H3 H 0.526222 0.359026 0.611700 0.037 Uiso 1 1 calc R U . . .
C4 C 0.41946(17) 0.31166(11) 0.71023(16) 0.0318(4) Uani 1 1 d . . . . .
C5 C 0.34832(15) 0.33229(11) 0.78623(15) 0.0278(4) Uani 1 1 d . . . . .
H5 H 0.309240 0.291584 0.819640 0.033 Uiso 1 1 calc R U . . .
C6 C 0.33290(14) 0.41169(10) 0.81468(14) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.53287(16) 0.51318(12) 0.63570(15) 0.0304(4) Uani 1 1 d . . . . .
H7A H 0.590058 0.486011 0.597997 0.046 Uiso 1 1 calc R U . . .
H7B H 0.569130 0.549231 0.686250 0.046 Uiso 1 1 calc R U . . .
H7C H 0.483718 0.543739 0.587809 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4330(2) 0.22583(12) 0.6801(2) 0.0478(6) Uani 1 1 d . . . . .
H8A H 0.447797 0.222721 0.607388 0.072 Uiso 1 1 calc R U . . .
H8B H 0.364194 0.196612 0.692354 0.072 Uiso 1 1 calc R U . . .
H8C H 0.495721 0.202351 0.721062 0.072 Uiso 1 1 calc R U . . .
C9 C 0.25409(16) 0.42733(11) 0.89860(15) 0.0283(4) Uani 1 1 d . . . . .
H9A H 0.197971 0.466661 0.874962 0.042 Uiso 1 1 calc R U . . .
H9B H 0.296580 0.447749 0.959276 0.042 Uiso 1 1 calc R U . . .
H9C H 0.216657 0.377710 0.915944 0.042 Uiso 1 1 calc R U . . .
C10 C 0.34856(14) 0.63080(10) 0.69025(13) 0.0225(3) Uani 1 1 d . . . . .
C11 C 0.40901(15) 0.69706(10) 0.65660(13) 0.0239(3) Uani 1 1 d . . . . .
C12 C 0.37933(15) 0.73116(10) 0.56101(14) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.421616 0.775110 0.539003 0.030 Uiso 1 1 calc R U . . .
C13 C 0.29121(15) 0.70373(11) 0.49721(14) 0.0268(4) Uani 1 1 d . . . . .
C14 C 0.22919(15) 0.64113(11) 0.53330(14) 0.0278(4) Uani 1 1 d . . . . .
H14 H 0.167241 0.621773 0.491925 0.033 Uiso 1 1 calc R U . . .
C15 C 0.25445(15) 0.60551(10) 0.62820(14) 0.0249(3) Uani 1 1 d . . . . .
C16 C 0.50479(19) 0.73558(13) 0.71827(16) 0.0375(5) Uani 1 1 d . . . . .
H16A H 0.568135 0.698639 0.724595 0.056 Uiso 1 1 calc R U . . .
H16B H 0.480933 0.748925 0.786547 0.056 Uiso 1 1 calc R U . . .
H16C H 0.527493 0.784166 0.683714 0.056 Uiso 1 1 calc R U . . .
C17 C 0.26025(18) 0.74248(14) 0.39550(15) 0.0367(5) Uani 1 1 d . . . . .
H17A H 0.326222 0.768703 0.370002 0.055 Uiso 1 1 calc R U . . .
H17B H 0.201356 0.781997 0.404066 0.055 Uiso 1 1 calc R U . . .
H17C H 0.233055 0.701906 0.346389 0.055 Uiso 1 1 calc R U . . .
C18 C 0.17530(16) 0.54137(12) 0.66158(17) 0.0325(4) Uani 1 1 d . . . . .
H18A H 0.104136 0.545324 0.620943 0.049 Uiso 1 1 calc R U . . .
H18B H 0.162022 0.548369 0.734201 0.049 Uiso 1 1 calc R U . . .
H18C H 0.208597 0.488960 0.651157 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5504(2) 0.20941(16) 0.9641(2) 0.0548(7) Uani 1 1 d . . . . .
H19A H 0.502784 0.175098 0.918182 0.066 Uiso 0.785(9) 1 calc R U P A 1
H19B H 0.502182 0.247811 0.998215 0.066 Uiso 0.785(9) 1 calc R U P A 1
H19C H 0.482607 0.199525 0.919011 0.066 Uiso 0.215(9) 1 calc R U P A 2
H19D H 0.529015 0.242863 1.022059 0.066 Uiso 0.215(9) 1 calc R U P A 2
C20 C 0.6179(5) 0.1596(4) 1.0428(5) 0.0719(17) Uani 0.785(9) 1 d . U P A 1
H20A H 0.575847 0.111887 1.062668 0.086 Uiso 0.785(9) 1 calc R U P A 1
H20B H 0.639806 0.190959 1.104749 0.086 Uiso 0.785(9) 1 calc R U P A 1
C21 C 0.7193(3) 0.1373(3) 0.9836(4) 0.0569(11) Uani 0.785(9) 1 d . U P A 1
H21A H 0.786463 0.129814 1.030430 0.068 Uiso 0.785(9) 1 calc R U P A 1
H21B H 0.705329 0.087920 0.943719 0.068 Uiso 0.785(9) 1 calc R U P A 1
C22 C 0.7331(3) 0.2073(3) 0.9143(4) 0.0566(11) Uani 0.785(9) 1 d . U P A 1
H22A H 0.794733 0.241790 0.941910 0.068 Uiso 0.785(9) 1 calc R U P A 1
H22B H 0.751354 0.188939 0.845352 0.068 Uiso 0.785(9) 1 calc R U P A 1
C20A C 0.5963(10) 0.1332(7) 1.0031(9) 0.032(3) Uani 0.215(9) 1 d . U P A 2
H20C H 0.601255 0.092045 0.949449 0.039 Uiso 0.215(9) 1 calc R U P A 2
H20D H 0.557481 0.112151 1.062140 0.039 Uiso 0.215(9) 1 calc R U P A 2
C21A C 0.7048(16) 0.1711(17) 1.0324(19) 0.086(6) Uani 0.215(9) 1 d . U P A 2
H21C H 0.703137 0.189798 1.103977 0.103 Uiso 0.215(9) 1 calc R U P A 2
H21D H 0.764287 0.130350 1.030228 0.103 Uiso 0.215(9) 1 calc R U P A 2
C22A C 0.7316(11) 0.2311(9) 0.9752(16) 0.053(4) Uani 0.215(9) 1 d . U P A 2
H22C H 0.795073 0.216665 0.933598 0.064 Uiso 0.215(9) 1 calc R U P A 2
H22D H 0.753563 0.277513 1.018242 0.064 Uiso 0.215(9) 1 calc R U P A 2
C23 C 0.8892(2) 0.44218(16) 0.9118(2) 0.0537(6) Uani 1 1 d . . . . .
H23A H 0.956591 0.408064 0.911459 0.064 Uiso 1 1 calc R U . . .
H23B H 0.860555 0.441219 0.981192 0.064 Uiso 1 1 calc R U . . .
C24 C 0.9173(2) 0.52772(17) 0.8808(2) 0.0540(6) Uani 1 1 d . . . . .
H24A H 0.892004 0.566347 0.931641 0.065 Uiso 1 1 calc R U . . .
H24B H 0.998855 0.534201 0.874678 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8540(3) 0.53932(18) 0.7775(3) 0.0628(7) Uani 1 1 d . . . . .
H25A H 0.784955 0.570813 0.784463 0.075 Uiso 1 1 calc R U . . .
H25B H 0.901200 0.566072 0.728283 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8270(3) 0.45514(18) 0.7447(2) 0.0582(7) Uani 1 1 d . . . . .
H26A H 0.760152 0.453606 0.696567 0.070 Uiso 1 1 calc R U . . .
H26B H 0.890771 0.430660 0.711526 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.6947(19) . ?
K1 O2 2.788(2) . ?
K1 C1 3.1344(17) . ?
K1 S1 3.1477(7) 3_667 ?
K1 C2 3.2321(18) . ?
K1 S1 3.2371(7) . ?
K1 C6 3.2470(18) . ?
K1 C3 3.446(2) . ?
K1 C19 3.450(3) . ?
K1 C5 3.459(2) . ?
K1 C22A 3.501(14) . ?
K1 P1 3.6587(7) 3_667 ?
S1 P1 2.0719(7) . ?
P1 C1 1.8643(18) . ?
P1 C10 1.8695(18) . ?
O1 C22 1.406(4) . ?
O1 C19 1.423(3) . ?
O1 C22A 1.472(14) . ?
O2 C23 1.419(3) . ?
O2 C26 1.432(4) . ?
C1 C6 1.413(2) . ?
C1 C2 1.415(2) . ?
C2 C3 1.398(3) . ?
C2 C7 1.512(2) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C8 1.507(3) . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.512(2) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.413(2) . ?
C10 C15 1.415(2) . ?
C11 C12 1.403(2) . ?
C11 C16 1.509(3) . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 C17 1.509(3) . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C18 1.517(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 C20A 1.474(13) . ?
C19 C20 1.522(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C20 C21 1.524(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C20A C21A 1.48(2) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A C22A 1.31(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23 C24 1.537(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?

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 O2 82.77(5) . . ?
O1 K1 C1 118.91(6) . . ?
O2 K1 C1 118.80(5) . . ?
O1 K1 S1 94.53(4) . 3_667 ?
O2 K1 S1 139.51(5) . 3_667 ?
C1 K1 S1 97.92(3) . 3_667 ?
O1 K1 C2 108.14(6) . . ?
O2 K1 C2 95.58(5) . . ?
C1 K1 C2 25.63(4) . . ?
S1 K1 C2 123.15(4) 3_667 . ?
O1 K1 S1 174.92(5) . . ?
O2 K1 S1 97.54(4) . . ?
C1 K1 S1 56.51(3) . . ?
S1 K1 S1 88.525(18) 3_667 . ?
C2 K1 S1 66.78(3) . . ?
O1 K1 C6 101.23(5) . . ?
O2 K1 C6 139.06(6) . . ?
C1 K1 C6 25.51(4) . . ?
S1 K1 C6 81.23(3) 3_667 . ?
C2 K1 C6 44.12(4) . . ?
S1 K1 C6 75.20(3) . . ?
O1 K1 C3 84.28(6) . . ?
O2 K1 C3 91.76(5) . . ?
C1 K1 C3 42.99(4) . . ?
S1 K1 C3 128.33(4) 3_667 . ?
C2 K1 C3 23.88(4) . . ?
S1 K1 C3 90.64(3) . . ?
C6 K1 C3 48.98(4) . . ?
O1 K1 C19 22.82(6) . . ?
O2 K1 C19 104.93(6) . . ?
C1 K1 C19 110.88(6) . . ?
S1 K1 C19 74.22(5) 3_667 . ?
C2 K1 C19 110.64(7) . . ?
S1 K1 C19 157.53(5) . . ?
C6 K1 C19 87.80(6) . . ?
C3 K1 C19 89.05(7) . . ?
O1 K1 C5 78.06(5) . . ?
O2 K1 C5 129.49(5) . . ?
C1 K1 C5 43.04(4) . . ?
S1 K1 C5 88.62(3) 3_667 . ?
C2 K1 C5 49.22(4) . . ?
S1 K1 C5 97.99(3) . . ?
C6 K1 C5 23.85(4) . . ?
C3 K1 C5 40.45(4) . . ?
C19 K1 C5 67.91(6) . . ?
O1 K1 C22A 23.1(3) . . ?
O2 K1 C22A 71.3(2) . . ?
C1 K1 C22A 142.0(3) . . ?
S1 K1 C22A 90.7(3) 3_667 . ?
C2 K1 C22A 128.0(3) . . ?
S1 K1 C22A 161.2(2) . . ?
C6 K1 C22A 123.2(2) . . ?
C3 K1 C22A 104.4(3) . . ?
C19 K1 C22A 36.8(2) . . ?
C5 K1 C22A 100.8(2) . . ?
O1 K1 P1 93.24(5) . 3_667 ?
O2 K1 P1 105.17(4) . 3_667 ?
C1 K1 P1 127.05(4) . 3_667 ?
S1 K1 P1 34.415(13) 3_667 3_667 ?
C2 K1 P1 151.95(4) . 3_667 ?
S1 K1 P1 91.576(17) . 3_667 ?
C6 K1 P1 115.13(4) . 3_667 ?
C3 K1 P1 162.47(4) . 3_667 ?
C19 K1 P1 82.33(6) . 3_667 ?
C5 K1 P1 122.05(3) . 3_667 ?
C22A K1 P1 77.5(4) . 3_667 ?
P1 S1 K1 86.42(2) . 3_667 ?
P1 S1 K1 95.03(2) . . ?
K1 S1 K1 91.475(18) 3_667 . ?
C1 P1 C10 100.38(7) . . ?
C1 P1 S1 99.98(6) . . ?
C10 P1 S1 114.52(6) . . ?
C1 P1 K1 113.31(5) . 3_667 ?
C10 P1 K1 146.26(6) . 3_667 ?
S1 P1 K1 59.16(2) . 3_667 ?
C22 O1 C19 110.1(2) . . ?
C19 O1 C22A 98.6(6) . . ?
C22 O1 K1 131.1(2) . . ?
C19 O1 K1 109.93(15) . . ?
C22A O1 K1 110.9(6) . . ?
C23 O2 C26 106.1(2) . . ?
C23 O2 K1 114.94(16) . . ?
C26 O2 K1 120.66(16) . . ?
C6 C1 C2 118.70(16) . . ?
C6 C1 P1 117.58(13) . . ?
C2 C1 P1 123.56(13) . . ?
C6 C1 K1 81.70(10) . . ?
C2 C1 K1 81.04(10) . . ?
P1 C1 K1 103.09(7) . . ?
C3 C2 C1 119.40(16) . . ?
C3 C2 C7 117.83(16) . . ?
C1 C2 C7 122.76(16) . . ?
C3 C2 K1 86.68(11) . . ?
C1 C2 K1 73.33(10) . . ?
C7 C2 K1 109.47(12) . . ?
C4 C3 C2 122.23(17) . . ?
C4 C3 K1 83.99(12) . . ?
C2 C3 K1 69.44(11) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
K1 C3 H3 118.2 . . ?
C5 C4 C3 118.09(17) . . ?
C5 C4 C8 120.36(18) . . ?
C3 C4 C8 121.56(18) . . ?
C4 C5 C6 121.56(17) . . ?
C4 C5 K1 83.50(12) . . ?
C6 C5 K1 69.55(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K1 C5 H5 118.3 . . ?
C5 C6 C1 120.01(16) . . ?
C5 C6 C9 117.14(15) . . ?
C1 C6 C9 122.84(15) . . ?
C5 C6 K1 86.60(11) . . ?
C1 C6 K1 72.79(10) . . ?
C9 C6 K1 110.60(11) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.59(16) . . ?
C11 C10 P1 126.64(13) . . ?
C15 C10 P1 115.62(13) . . ?
C12 C11 C10 119.50(16) . . ?
C12 C11 C16 116.53(16) . . ?
C10 C11 C16 123.96(16) . . ?
C13 C12 C11 123.08(17) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C12 C13 C14 116.82(16) . . ?
C12 C13 C17 121.82(18) . . ?
C14 C13 C17 121.29(18) . . ?
C13 C14 C15 122.42(17) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 120.37(17) . . ?
C14 C15 C18 117.05(16) . . ?
C10 C15 C18 122.56(16) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20A 109.9(5) . . ?
O1 C19 C20 104.9(3) . . ?
O1 C19 K1 47.25(11) . . ?
C20A C19 K1 149.3(5) . . ?
C20 C19 K1 127.0(3) . . ?
O1 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
K1 C19 H19A 120.9 . . ?
O1 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
K1 C19 H19B 63.9 . . ?
H19A C19 H19B 108.8 . . ?
O1 C19 H19C 109.7 . . ?
C20A C19 H19C 109.7 . . ?
K1 C19 H19C 98.8 . . ?
O1 C19 H19D 109.7 . . ?
C20A C19 H19D 109.7 . . ?
K1 C19 H19D 70.3 . . ?
H19C C19 H19D 108.2 . . ?
C19 C20 C21 101.5(4) . . ?
C19 C20 H20A 111.5 . . ?
C21 C20 H20A 111.5 . . ?
C19 C20 H20B 111.5 . . ?
C21 C20 H20B 111.5 . . ?
H20A C20 H20B 109.3 . . ?
C22 C21 C20 103.5(3) . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.0 . . ?
O1 C22 C21 107.8(3) . . ?
O1 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
O1 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C19 C20A C21A 91.1(12) . . ?
C19 C20A H20C 113.5 . . ?
C21A C20A H20C 113.5 . . ?
C19 C20A H20D 113.5 . . ?
C21A C20A H20D 113.5 . . ?
H20C C20A H20D 110.8 . . ?
C22A C21A C20A 115.2(14) . . ?
C22A C21A H21C 108.5 . . ?
C20A C21A H21C 108.5 . . ?
C22A C21A H21D 108.5 . . ?
C20A C21A H21D 108.5 . . ?
H21C C21A H21D 107.5 . . ?
C21A C22A O1 106.7(11) . . ?
C21A C22A K1 131.9(14) . . ?
O1 C22A K1 46.0(4) . . ?
C21A C22A H22C 110.4 . . ?
O1 C22A H22C 110.4 . . ?
K1 C22A H22C 116.2 . . ?
C21A C22A H22D 110.4 . . ?
O1 C22A H22D 110.4 . . ?
K1 C22A H22D 65.5 . . ?
H22C C22A H22D 108.6 . . ?
O2 C23 C24 106.1(2) . . ?
O2 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
O2 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C25 C24 C23 104.4(2) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C26 C25 C24 102.7(2) . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C24 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
O2 C26 C25 104.1(2) . . ?
O2 C26 H26A 110.9 . . ?
C25 C26 H26A 110.9 . . ?
O2 C26 H26B 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 109.0 . . ?

_refine_diff_density_max         1.275
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.065

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO7485_2b
_database_code_depnum_ccdc_archive 'CCDC 2184158'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 K2 O4 P2 Se2'
_chemical_formula_sum            'C52 H76 K2 O4 P2 Se2'
_chemical_formula_weight         1063.18

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   11.9075(3)
_cell_length_b                   16.8014(4)
_cell_length_c                   13.2648(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.043(1)
_cell_angle_gamma                90
_cell_volume                     2652.1(1)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    19978
_cell_measurement_theta_min      1.957
_cell_measurement_theta_max      27.446

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.653
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19978
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6057
_reflns_number_gt                5113
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+4.8885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6057
_refine_ls_number_parameters     296
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Se1 Se 0.53189(3) 0.60053(2) 0.88621(2) 0.02875(9) Uani 1 1 d . . . . .
K1 K 0.58805(5) 0.40528(4) 0.89649(5) 0.03039(14) Uani 1 1 d . . . . .
P1 P 0.36468(6) 0.57959(4) 0.80922(5) 0.02155(15) Uani 1 1 d . . . . .
O1 O 0.80607(19) 0.41849(14) 0.83663(18) 0.0406(5) Uani 1 1 d . . . . .
O2 O 0.62911(19) 0.24717(14) 0.8927(2) 0.0453(6) Uani 1 1 d . . . . .
C1 C 0.3880(2) 0.47635(15) 0.76399(18) 0.0185(5) Uani 1 1 d . . . . .
C2 C 0.3322(2) 0.41435(16) 0.81371(19) 0.0214(5) Uani 1 1 d . . . . .
C3 C 0.3482(2) 0.33510(16) 0.7851(2) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.310293 0.294148 0.819739 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4179(2) 0.31475(16) 0.7078(2) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.4745(2) 0.37611(16) 0.6602(2) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.523446 0.363048 0.607672 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4619(2) 0.45594(15) 0.68663(18) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.2542(2) 0.42996(17) 0.8993(2) 0.0272(6) Uani 1 1 d . . . . .
H7A H 0.189725 0.461379 0.874357 0.041 Uiso 1 1 calc R U . . .
H7B H 0.294748 0.459417 0.953032 0.041 Uiso 1 1 calc R U . . .
H7C H 0.227801 0.379172 0.926037 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4313(3) 0.22905(18) 0.6769(3) 0.0375(7) Uani 1 1 d . . . . .
H8A H 0.440538 0.226107 0.603880 0.056 Uiso 1 1 calc R U . . .
H8B H 0.364417 0.198899 0.694741 0.056 Uiso 1 1 calc R U . . .
H8C H 0.497694 0.206403 0.712026 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5300(2) 0.51713(16) 0.6317(2) 0.0245(5) Uani 1 1 d . . . . .
H9A H 0.587412 0.490133 0.593053 0.037 Uiso 1 1 calc R U . . .
H9B H 0.566513 0.553231 0.680794 0.037 Uiso 1 1 calc R U . . .
H9C H 0.480315 0.547658 0.585701 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3417(2) 0.63199(15) 0.68594(19) 0.0218(5) Uani 1 1 d . . . . .
C11 C 0.2510(2) 0.60297(16) 0.6245(2) 0.0249(5) Uani 1 1 d . . . . .
C12 C 0.2272(2) 0.63640(18) 0.5299(2) 0.0286(6) Uani 1 1 d . . . . .
H12 H 0.167205 0.614988 0.489281 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2881(2) 0.69999(17) 0.4930(2) 0.0279(6) Uani 1 1 d . . . . .
C14 C 0.3719(2) 0.73081(16) 0.5567(2) 0.0261(6) Uani 1 1 d . . . . .
H14 H 0.412977 0.775557 0.534376 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3993(2) 0.69972(16) 0.6518(2) 0.0244(5) Uani 1 1 d . . . . .
C16 C 0.1734(2) 0.53728(18) 0.6582(2) 0.0326(6) Uani 1 1 d . . . . .
H16A H 0.102666 0.539519 0.618123 0.049 Uiso 1 1 calc R U . . .
H16B H 0.158000 0.544381 0.729680 0.049 Uiso 1 1 calc R U . . .
H16C H 0.209319 0.485514 0.648400 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2602(3) 0.7357(2) 0.3908(2) 0.0374(7) Uani 1 1 d . . . . .
H17A H 0.318856 0.773828 0.373550 0.056 Uiso 1 1 calc R U . . .
H17B H 0.187706 0.763200 0.392405 0.056 Uiso 1 1 calc R U . . .
H17C H 0.256002 0.693396 0.339963 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4880(3) 0.7432(2) 0.7140(2) 0.0423(8) Uani 1 1 d . . . . .
H18A H 0.554331 0.709152 0.723544 0.064 Uiso 1 1 calc R U . . .
H18B H 0.458449 0.756664 0.779931 0.064 Uiso 1 1 calc R U . . .
H18C H 0.508923 0.792152 0.679153 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8286(3) 0.4595(2) 0.7454(3) 0.0471(9) Uani 1 1 d . . . . .
H19A H 0.762059 0.458687 0.698458 0.056 Uiso 1 1 calc R U . . .
H19B H 0.892896 0.435064 0.711554 0.056 Uiso 1 1 calc R U . . .
C20 C 0.8561(3) 0.5434(2) 0.7786(3) 0.0480(9) Uani 1 1 d . . . . .
H20A H 0.786884 0.575282 0.785580 0.058 Uiso 1 1 calc R U . . .
H20B H 0.905089 0.570077 0.730230 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9169(3) 0.5313(2) 0.8801(3) 0.0412(8) Uani 1 1 d . . . . .
H21A H 0.889564 0.569298 0.930757 0.049 Uiso 1 1 calc R U . . .
H21B H 0.998998 0.538318 0.874430 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8889(3) 0.4460(2) 0.9088(3) 0.0406(8) Uani 1 1 d . . . . .
H22A H 0.956898 0.412258 0.907309 0.049 Uiso 1 1 calc R U . . .
H22B H 0.859246 0.444207 0.977514 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7360(4) 0.2131(3) 0.9096(5) 0.0770(15) Uani 1 1 d . . . . .
H23A H 0.789183 0.253376 0.937558 0.092 Uiso 1 1 calc R U . . .
H23B H 0.765151 0.193089 0.845312 0.092 Uiso 1 1 calc R U . . .
C24 C 0.7248(4) 0.1463(4) 0.9822(5) 0.0950(19) Uani 1 1 d . . . . .
H24A H 0.706933 0.095597 0.947107 0.114 Uiso 0.514(18) 1 calc R U P A 1
H24B H 0.793815 0.139515 1.025144 0.114 Uiso 0.514(18) 1 calc R U P A 1
H24C H 0.770753 0.156576 1.044478 0.114 Uiso 0.486(18) 1 calc R U P A 2
H24D H 0.750135 0.095782 0.952020 0.114 Uiso 0.486(18) 1 calc R U P A 2
C25 C 0.6370(15) 0.1721(8) 1.0368(7) 0.067(3) Uani 0.514(18) 1 d . U P A 1
H25A H 0.660736 0.214727 1.084450 0.080 Uiso 0.514(18) 1 calc R U P A 1
H25B H 0.603622 0.127847 1.074932 0.080 Uiso 0.514(18) 1 calc R U P A 1
C25A C 0.5988(9) 0.1413(8) 1.0062(10) 0.050(3) Uani 0.486(18) 1 d . U P A 2
H25C H 0.566394 0.089609 0.984339 0.059 Uiso 0.486(18) 1 calc R U P A 2
H25D H 0.587881 0.148162 1.079329 0.059 Uiso 0.486(18) 1 calc R U P A 2
C26 C 0.5486(3) 0.2059(2) 0.9495(3) 0.0505(9) Uani 1 1 d . . . . .
H26A H 0.511149 0.162578 0.910459 0.061 Uiso 0.514(18) 1 calc R U P A 1
H26B H 0.491674 0.241953 0.977160 0.061 Uiso 0.514(18) 1 calc R U P A 1
H26C H 0.488837 0.184698 0.903175 0.061 Uiso 0.486(18) 1 calc R U P A 2
H26D H 0.513455 0.243472 0.996386 0.061 Uiso 0.486(18) 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Se1 P1 2.2329(8) . ?
Se1 K1 3.2637(7) 3_667 ?
Se1 K1 3.3496(7) . ?
K1 O2 2.702(2) . ?
K1 O1 2.751(2) . ?
K1 C1 3.145(3) . ?
K1 C2 3.205(3) . ?
K1 C6 3.230(2) . ?
K1 C3 3.380(3) . ?
K1 C5 3.405(3) . ?
K1 C26 3.459(4) . ?
K1 C4 3.511(3) . ?
K1 K1 4.7412(13) 3_667 ?
P1 C1 1.859(3) . ?
P1 C10 1.869(3) . ?
O1 C22 1.426(4) . ?
O1 C19 1.427(4) . ?
O2 C23 1.407(5) . ?
O2 C26 1.421(4) . ?
C1 C2 1.412(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.399(4) . ?
C2 C7 1.515(3) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C8 1.507(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.512(3) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.411(4) . ?
C10 C11 1.416(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.517(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 C17 1.510(4) . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.507(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.509(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.488(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.364(12) . ?
C24 C25A 1.547(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C25 C26 1.638(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25A C26 1.438(10) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?

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
P1 Se1 K1 89.32(2) . 3_667 ?
P1 Se1 K1 92.17(2) . . ?
K1 Se1 K1 91.592(17) 3_667 . ?
O2 K1 O1 84.30(7) . . ?
O2 K1 C1 119.79(7) . . ?
O1 K1 C1 120.79(7) . . ?
O2 K1 C2 102.17(7) . . ?
O1 K1 C2 142.44(7) . . ?
C1 K1 C2 25.67(6) . . ?
O2 K1 C6 108.78(8) . . ?
O1 K1 C6 98.32(7) . . ?
C1 K1 C6 25.66(6) . . ?
C2 K1 C6 44.36(6) . . ?
O2 K1 Se1 94.14(5) . 3_667 ?
O1 K1 Se1 134.79(5) . 3_667 ?
C1 K1 Se1 99.11(5) . 3_667 ?
C2 K1 Se1 82.15(5) . 3_667 ?
C6 K1 Se1 124.36(5) . 3_667 ?
O2 K1 Se1 176.47(6) . . ?
O1 K1 Se1 95.65(5) . . ?
C1 K1 Se1 57.27(5) . . ?
C2 K1 Se1 75.73(5) . . ?
C6 K1 Se1 67.72(5) . . ?
Se1 K1 Se1 88.408(17) 3_667 . ?
O2 K1 C3 78.43(7) . . ?
O1 K1 C3 133.90(7) . . ?
C1 K1 C3 43.70(6) . . ?
C2 K1 C3 24.35(6) . . ?
C6 K1 C3 49.89(6) . . ?
Se1 K1 C3 89.19(5) 3_667 . ?
Se1 K1 C3 99.18(5) . . ?
O2 K1 C5 84.69(7) . . ?
O1 K1 C5 95.39(7) . . ?
C1 K1 C5 43.28(6) . . ?
C2 K1 C5 49.45(6) . . ?
C6 K1 C5 24.10(6) . . ?
Se1 K1 C5 129.55(5) 3_667 . ?
Se1 K1 C5 91.80(5) . . ?
C3 K1 C5 41.05(6) . . ?
O2 K1 C26 22.69(7) . . ?
O1 K1 C26 105.85(8) . . ?
C1 K1 C26 112.08(9) . . ?
C2 K1 C26 88.94(8) . . ?
C6 K1 C26 111.61(9) . . ?
Se1 K1 C26 74.02(6) 3_667 . ?
Se1 K1 C26 158.21(6) . . ?
C3 K1 C26 68.43(9) . . ?
C5 K1 C26 89.74(9) . . ?
O2 K1 C4 70.18(7) . . ?
O1 K1 C4 110.84(7) . . ?
C1 K1 C4 50.18(6) . . ?
C2 K1 C4 42.18(6) . . ?
C6 K1 C4 42.33(6) . . ?
Se1 K1 C4 110.93(5) 3_667 . ?
Se1 K1 C4 106.62(5) . . ?
C3 K1 C4 23.10(6) . . ?
C5 K1 C4 23.20(6) . . ?
C26 K1 C4 69.28(9) . . ?
O2 K1 K1 139.01(6) . 3_667 ?
O1 K1 K1 123.68(5) . 3_667 ?
C1 K1 K1 74.16(5) . 3_667 ?
C2 K1 K1 74.45(5) . 3_667 ?
C6 K1 K1 96.93(5) . 3_667 ?
Se1 K1 K1 44.929(12) 3_667 3_667 ?
Se1 K1 K1 43.480(12) . 3_667 ?
C3 K1 K1 95.91(5) . 3_667 ?
C5 K1 K1 117.42(5) . 3_667 ?
C26 K1 K1 117.81(6) . 3_667 ?
C4 K1 K1 116.61(5) . 3_667 ?
C1 P1 C10 100.13(11) . . ?
C1 P1 Se1 98.84(8) . . ?
C10 P1 Se1 115.24(9) . . ?
C22 O1 C19 105.4(3) . . ?
C22 O1 K1 118.00(19) . . ?
C19 O1 K1 119.5(2) . . ?
C23 O2 C26 109.9(3) . . ?
C23 O2 K1 124.1(2) . . ?
C26 O2 K1 110.14(19) . . ?
C2 C1 C6 118.3(2) . . ?
C2 C1 P1 117.35(18) . . ?
C6 C1 P1 124.25(19) . . ?
C2 C1 K1 79.55(15) . . ?
C6 C1 K1 80.51(14) . . ?
P1 C1 K1 107.01(10) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 C7 117.4(2) . . ?
C1 C2 C7 122.3(2) . . ?
C3 C2 K1 84.86(16) . . ?
C1 C2 K1 74.78(14) . . ?
C7 C2 K1 110.59(17) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 K1 83.73(16) . . ?
C2 C3 K1 70.79(15) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K1 C3 H3 116.8 . . ?
C3 C4 C5 117.7(2) . . ?
C3 C4 C8 120.6(3) . . ?
C5 C4 C8 121.7(3) . . ?
C3 C4 K1 73.17(16) . . ?
C5 C4 K1 74.14(16) . . ?
C8 C4 K1 122.93(19) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 K1 82.66(16) . . ?
C6 C5 K1 70.90(14) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
K1 C5 H5 118.3 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C9 117.9(2) . . ?
C1 C6 C9 122.8(2) . . ?
C5 C6 K1 85.00(15) . . ?
C1 C6 K1 73.83(14) . . ?
C9 C6 K1 110.70(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.5(2) . . ?
C15 C10 P1 127.1(2) . . ?
C11 C10 P1 115.2(2) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 C16 116.8(3) . . ?
C10 C11 C16 122.8(2) . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 116.5(2) . . ?
C14 C13 C17 122.0(3) . . ?
C12 C13 C17 121.4(3) . . ?
C13 C14 C15 123.5(3) . . ?
C13 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C10 119.5(3) . . ?
C14 C15 C18 116.8(2) . . ?
C10 C15 C18 123.7(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 104.4(3) . . ?
O1 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
O1 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C19 C20 C21 103.0(3) . . ?
C19 C20 H20A 111.2 . . ?
C21 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C20 C21 C22 104.2(3) . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
O1 C22 C21 106.9(3) . . ?
O1 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
O1 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
O2 C23 C24 107.9(4) . . ?
O2 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O2 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C25 C24 C23 101.1(6) . . ?
C23 C24 C25A 106.5(5) . . ?
C25 C24 H24A 111.5 . . ?
C23 C24 H24A 111.5 . . ?
C25 C24 H24B 111.6 . . ?
C23 C24 H24B 111.5 . . ?
H24A C24 H24B 109.4 . . ?
C23 C24 H24C 110.4 . . ?
C25A C24 H24C 110.4 . . ?
C23 C24 H24D 110.4 . . ?
C25A C24 H24D 110.4 . . ?
H24C C24 H24D 108.6 . . ?
C24 C25 C26 102.7(6) . . ?
C24 C25 H25A 111.2 . . ?
C26 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
C26 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C26 C25A C24 103.9(6) . . ?
C26 C25A H25C 111.0 . . ?
C24 C25A H25C 111.0 . . ?
C26 C25A H25D 111.0 . . ?
C24 C25A H25D 111.0 . . ?
H25C C25A H25D 109.0 . . ?
O2 C26 C25A 111.7(5) . . ?
O2 C26 C25 96.7(7) . . ?
O2 C26 K1 47.17(15) . . ?
C25A C26 K1 141.3(6) . . ?
C25 C26 K1 113.0(7) . . ?
O2 C26 H26A 112.4 . . ?
C25 C26 H26A 112.4 . . ?
K1 C26 H26A 131.9 . . ?
O2 C26 H26B 112.4 . . ?
C25 C26 H26B 112.4 . . ?
K1 C26 H26B 65.3 . . ?
H26A C26 H26B 110.0 . . ?
O2 C26 H26C 109.3 . . ?
C25A C26 H26C 109.3 . . ?
K1 C26 H26C 108.8 . . ?
O2 C26 H26D 109.3 . . ?
C25A C26 H26D 109.3 . . ?
K1 C26 H26D 64.7 . . ?
H26C C26 H26D 107.9 . . ?

_refine_diff_density_max         1.517
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bn335_6
_database_code_depnum_ccdc_archive 'CCDC 2254279'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_publcif_datablock.id            {9b7d98d3-1686-4aad-8812-d24d0c3699ab}

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H46 K O6 P S'
_chemical_formula_sum            'C30 H46 K O6 P S'
_chemical_formula_weight         604.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   11.4806(14)
_cell_length_b                   14.5572(16)
_cell_length_c                   19.572(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.148(3)
_cell_angle_gamma                90
_cell_volume                     3245.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.83

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.316
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8068
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40013
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.748
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9674
_reflns_number_gt                7145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+2.5372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9674
_refine_ls_number_parameters     431
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57550(4) 0.26391(3) 0.59179(2) 0.03155(11) Uani 1 1 d . . . . .
S1 S 0.50974(5) 0.41517(4) 0.68925(3) 0.04059(14) Uani 1 1 d . . . . .
P1 P 0.36668(4) 0.35897(3) 0.72679(2) 0.02600(11) Uani 1 1 d . . . . .
O1 O 0.48194(13) 0.29278(10) 0.44699(7) 0.0365(3) Uani 1 1 d D . . . .
O2 O 0.65467(11) 0.40592(9) 0.51548(6) 0.0288(3) Uani 1 1 d . . . . .
O3 O 0.80263(12) 0.33850(11) 0.63197(6) 0.0338(3) Uani 1 1 d . . . . .
O4 O 0.72208(14) 0.19038(12) 0.70401(8) 0.0474(4) Uani 1 1 d D . . . .
O5A O 0.5419(7) 0.0844(8) 0.6447(4) 0.0402(13) Uani 0.687(11) 1 d D . P A 1
O5B O 0.5166(14) 0.0791(17) 0.6300(8) 0.033(2) Uani 0.313(11) 1 d D . P A 2
O6A O 0.3788(6) 0.1717(4) 0.5316(3) 0.0378(12) Uani 0.687(11) 1 d D . P A 1
O6B O 0.4074(14) 0.1489(9) 0.5291(6) 0.040(3) Uani 0.313(11) 1 d D . P A 2
C1 C 0.36793(16) 0.37019(11) 0.82192(9) 0.0240(3) Uani 1 1 d . . . . .
C2 C 0.26203(17) 0.34630(11) 0.84770(9) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.2555(2) 0.34610(13) 0.91840(10) 0.0340(4) Uani 1 1 d . . . . .
H3 H 0.183472 0.330009 0.934486 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3511(2) 0.36870(13) 0.96582(10) 0.0391(5) Uani 1 1 d . . . . .
C5 C 0.4540(2) 0.39040(14) 0.94080(10) 0.0380(5) Uani 1 1 d . . . . .
H5 H 0.520371 0.405738 0.972719 0.046 Uiso 1 1 calc R U . . .
C6 C 0.46590(18) 0.39104(14) 0.87080(10) 0.0323(4) Uani 1 1 d . . . . .
C7 C 0.15213(17) 0.31980(13) 0.80138(10) 0.0302(4) Uani 1 1 d . . . . .
H7A H 0.114429 0.375164 0.780471 0.045 Uiso 1 1 calc R U . . .
H7B H 0.097966 0.288355 0.828514 0.045 Uiso 1 1 calc R U . . .
H7C H 0.172641 0.278658 0.765083 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3422(3) 0.36672(19) 1.04247(11) 0.0620(8) Uani 1 1 d . . . . .
H8A H 0.268144 0.395103 1.051320 0.093 Uiso 1 1 calc R U . . .
H8B H 0.408117 0.400846 1.067058 0.093 Uiso 1 1 calc R U . . .
H8C H 0.344628 0.302916 1.058564 0.093 Uiso 1 1 calc R U . . .
C9 C 0.5855(2) 0.4150(2) 0.85161(13) 0.0558(7) Uani 1 1 d . . . . .
H9A H 0.619358 0.361124 0.831504 0.084 Uiso 1 1 calc R U . . .
H9B H 0.636777 0.434395 0.892883 0.084 Uiso 1 1 calc R U . . .
H9C H 0.577976 0.465223 0.817961 0.084 Uiso 1 1 calc R U . . .
C10 C 0.25296(15) 0.44488(11) 0.69436(8) 0.0213(3) Uani 1 1 d . . . . .
C11 C 0.17124(16) 0.41887(12) 0.63806(8) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.09014(15) 0.48324(12) 0.60784(8) 0.0238(3) Uani 1 1 d . . . . .
H12 H 0.036312 0.465301 0.569324 0.029 Uiso 1 1 calc R U . . .
C13 C 0.08585(15) 0.57228(12) 0.63231(9) 0.0235(3) Uani 1 1 d . . . . .
C14 C 0.16684(16) 0.59746(12) 0.68795(9) 0.0239(3) Uani 1 1 d . . . . .
H14 H 0.165031 0.658242 0.705446 0.029 Uiso 1 1 calc R U . . .
C15 C 0.25076(15) 0.53602(11) 0.71885(8) 0.0212(3) Uani 1 1 d . . . . .
C16 C 0.1677(2) 0.32310(14) 0.60730(10) 0.0372(5) Uani 1 1 d . . . . .
H16A H 0.244868 0.307828 0.593983 0.056 Uiso 1 1 calc R U . . .
H16B H 0.108645 0.320972 0.566603 0.056 Uiso 1 1 calc R U . . .
H16C H 0.147191 0.278628 0.641461 0.056 Uiso 1 1 calc R U . . .
C17 C -0.00197(18) 0.64146(14) 0.59915(11) 0.0335(4) Uani 1 1 d . . . . .
H17A H -0.052051 0.662515 0.633071 0.050 Uiso 1 1 calc R U . . .
H17B H -0.050654 0.612659 0.560304 0.050 Uiso 1 1 calc R U . . .
H17C H 0.039916 0.694014 0.582585 0.050 Uiso 1 1 calc R U . . .
C18 C 0.33940(17) 0.57206(13) 0.77613(10) 0.0297(4) Uani 1 1 d . . . . .
H18A H 0.327750 0.541690 0.819444 0.045 Uiso 1 1 calc R U . . .
H18B H 0.329032 0.638494 0.780794 0.045 Uiso 1 1 calc R U . . .
H18C H 0.418905 0.559378 0.765288 0.045 Uiso 1 1 calc R U . . .
C19 C 0.50168(19) 0.38409(15) 0.42491(10) 0.0357(4) Uani 1 1 d . . . . .
H19A H 0.453326 0.427685 0.448126 0.043 Uiso 1 1 calc R U . . .
H19B H 0.478762 0.389210 0.374594 0.043 Uiso 1 1 calc R U . . .
C20 C 0.62835(19) 0.40710(14) 0.44214(9) 0.0330(4) Uani 1 1 d . . . . .
H20A H 0.677362 0.361495 0.421335 0.040 Uiso 1 1 calc R U . . .
H20B H 0.644643 0.468640 0.424005 0.040 Uiso 1 1 calc R U . . .
C21 C 0.76792(18) 0.44137(15) 0.53791(10) 0.0354(4) Uani 1 1 d . . . . .
H21A H 0.772535 0.506535 0.524034 0.043 Uiso 1 1 calc R U . . .
H21B H 0.827976 0.406288 0.516675 0.043 Uiso 1 1 calc R U . . .
C22 C 0.78987(18) 0.43328(15) 0.61495(10) 0.0344(4) Uani 1 1 d . . . . .
H22A H 0.862070 0.467167 0.632784 0.041 Uiso 1 1 calc R U . . .
H22B H 0.723247 0.459790 0.635898 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8361(2) 0.32452(19) 0.70350(10) 0.0471(6) Uani 1 1 d . . . . .
H23A H 0.779231 0.354887 0.730209 0.056 Uiso 1 1 calc R U . . .
H23B H 0.914625 0.351496 0.717484 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8389(2) 0.2236(2) 0.71763(11) 0.0511(7) Uani 1 1 d . . . . .
H24A H 0.889794 0.192191 0.687687 0.061 Uiso 1 1 calc R U . . .
H24B H 0.870349 0.211830 0.766253 0.061 Uiso 1 1 calc R U . . .
C25A C 0.7157(6) 0.1015(4) 0.7241(3) 0.0526(14) Uani 0.687(11) 1 d D U P A 1
H25A H 0.750373 0.093536 0.772605 0.063 Uiso 0.687(11) 1 calc R U P A 1
H25B H 0.756647 0.060462 0.694533 0.063 Uiso 0.687(11) 1 calc R U P A 1
C25B C 0.6963(11) 0.0861(8) 0.7065(7) 0.043(3) Uani 0.313(11) 1 d D U P A 2
H25C H 0.733725 0.055809 0.669473 0.051 Uiso 0.313(11) 1 calc R U P A 2
H25D H 0.734537 0.061788 0.750914 0.051 Uiso 0.313(11) 1 calc R U P A 2
C26A C 0.5861(5) 0.0823(4) 0.7156(3) 0.0499(13) Uani 0.687(11) 1 d D U P A 1
H26A H 0.571390 0.021165 0.735033 0.060 Uiso 0.687(11) 1 calc R U P A 1
H26B H 0.545436 0.128996 0.740745 0.060 Uiso 0.687(11) 1 calc R U P A 1
C26B C 0.5686(10) 0.0586(9) 0.6987(6) 0.043(3) Uani 0.313(11) 1 d D U P A 2
H26C H 0.561720 -0.007998 0.707783 0.051 Uiso 0.313(11) 1 calc R U P A 2
H26D H 0.527267 0.092546 0.732276 0.051 Uiso 0.313(11) 1 calc R U P A 2
C27A C 0.4160(7) 0.0727(8) 0.6312(4) 0.0511(19) Uani 0.687(11) 1 d D U P A 1
H27A H 0.379675 0.117732 0.660032 0.061 Uiso 0.687(11) 1 calc R U P A 1
H27B H 0.397242 0.010808 0.647769 0.061 Uiso 0.687(11) 1 calc R U P A 1
C27B C 0.3942(14) 0.0790(18) 0.6348(8) 0.040(3) Uani 0.313(11) 1 d D U P A 2
H27C H 0.361110 0.138962 0.646603 0.048 Uiso 0.313(11) 1 calc R U P A 2
H27D H 0.366185 0.027918 0.661893 0.048 Uiso 0.313(11) 1 calc R U P A 2
C28A C 0.3548(6) 0.0826(4) 0.5568(3) 0.0467(12) Uani 0.687(11) 1 d D U P A 1
H28A H 0.384150 0.034936 0.527093 0.056 Uiso 0.687(11) 1 calc R U P A 1
H28B H 0.269039 0.074214 0.555864 0.056 Uiso 0.687(11) 1 calc R U P A 1
C28B C 0.3914(11) 0.0605(8) 0.5586(6) 0.046(3) Uani 0.313(11) 1 d D U P A 2
H28C H 0.455390 0.018088 0.549879 0.055 Uiso 0.313(11) 1 calc R U P A 2
H28D H 0.315320 0.033370 0.539290 0.055 Uiso 0.313(11) 1 calc R U P A 2
C29A C 0.3308(5) 0.1854(4) 0.46238(19) 0.0493(14) Uani 0.687(11) 1 d D . P A 1
H29A H 0.245136 0.173805 0.457081 0.059 Uiso 0.687(11) 1 calc R U P A 1
H29B H 0.366945 0.142120 0.432155 0.059 Uiso 0.687(11) 1 calc R U P A 1
C29B C 0.3874(12) 0.1449(8) 0.4561(4) 0.048(3) Uani 0.313(11) 1 d D . P A 2
H29C H 0.312906 0.112378 0.440897 0.057 Uiso 0.313(11) 1 calc R U P A 2
H29D H 0.452183 0.111660 0.437876 0.057 Uiso 0.313(11) 1 calc R U P A 2
C30A C 0.3541(4) 0.2824(5) 0.4423(2) 0.0417(11) Uani 0.687(11) 1 d D . P A 1
H30A H 0.317277 0.294759 0.394724 0.050 Uiso 0.687(11) 1 calc R U P A 1
H30B H 0.321562 0.326074 0.473768 0.050 Uiso 0.687(11) 1 calc R U P A 1
C30B C 0.3812(11) 0.2418(9) 0.4305(6) 0.047(3) Uani 0.313(11) 1 d D . P A 2
H30C H 0.362230 0.240700 0.379722 0.056 Uiso 0.313(11) 1 calc R U P A 2
H30D H 0.315741 0.273169 0.449405 0.056 Uiso 0.313(11) 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O6B 2.728(15) . ?
K1 O6A 2.762(7) . ?
K1 O2 2.7693(13) . ?
K1 O4 2.8074(16) . ?
K1 O3 2.8437(15) . ?
K1 O5A 2.855(11) . ?
K1 O5B 2.89(2) . ?
K1 O1 2.9334(14) . ?
K1 S1 3.0685(8) . ?
K1 C27A 3.471(11) . ?
K1 C22 3.473(2) . ?
S1 P1 2.0511(7) . ?
P1 C10 1.8615(17) . ?
P1 C1 1.8674(17) . ?
O1 C30B 1.379(9) . ?
O1 C19 1.425(2) . ?
O1 C30A 1.466(4) . ?
O2 C21 1.417(2) . ?
O2 C20 1.430(2) . ?
O3 C23 1.420(2) . ?
O3 C22 1.423(3) . ?
O4 C25A 1.357(6) . ?
O4 C24 1.419(3) . ?
O4 C25B 1.548(11) . ?
O5A C26A 1.416(6) . ?
O5A C27A 1.446(7) . ?
O5B C27B 1.420(14) . ?
O5B C26B 1.432(12) . ?
O5B C28B 1.896(19) . ?
O6A C29A 1.413(6) . ?
O6A C28A 1.426(6) . ?
O6B C29B 1.421(12) . ?
O6B C28B 1.431(12) . ?
C1 C6 1.416(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.395(2) . ?
C2 C7 1.509(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(3) . ?
C4 C8 1.516(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.509(3) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.407(2) . ?
C10 C15 1.412(2) . ?
C11 C12 1.399(2) . ?
C11 C16 1.517(2) . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 C17 1.513(2) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C18 1.511(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.490(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.494(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25A C26A 1.503(7) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25B C26B 1.509(12) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27A C28A 1.545(8) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27B C28B 1.513(14) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29A C30A 1.500(6) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C29B C30B 1.495(11) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?

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
O6B K1 O2 118.5(2) . . ?
O6A K1 O2 116.03(12) . . ?
O6B K1 O4 116.1(3) . . ?
O6A K1 O4 121.79(12) . . ?
O2 K1 O4 120.10(5) . . ?
O6B K1 O3 158.7(3) . . ?
O6A K1 O3 167.56(13) . . ?
O2 K1 O3 60.85(4) . . ?
O4 K1 O3 59.30(5) . . ?
O6A K1 O5A 64.49(19) . . ?
O2 K1 O5A 161.3(2) . . ?
O4 K1 O5A 57.46(14) . . ?
O3 K1 O5A 114.20(14) . . ?
O6B K1 O5B 51.0(4) . . ?
O2 K1 O5B 159.4(4) . . ?
O4 K1 O5B 65.2(2) . . ?
O3 K1 O5B 121.3(3) . . ?
O6B K1 O1 60.0(2) . . ?
O6A K1 O1 58.41(12) . . ?
O2 K1 O1 58.48(4) . . ?
O4 K1 O1 157.26(5) . . ?
O3 K1 O1 115.17(4) . . ?
O5A K1 O1 115.60(14) . . ?
O5B K1 O1 108.3(3) . . ?
O6B K1 S1 120.3(3) . . ?
O6A K1 S1 111.26(13) . . ?
O2 K1 S1 85.54(3) . . ?
O4 K1 S1 87.54(4) . . ?
O3 K1 S1 80.92(3) . . ?
O5A K1 S1 112.11(19) . . ?
O5B K1 S1 115.0(4) . . ?
O1 K1 S1 114.14(4) . . ?
O6A K1 C27A 43.86(17) . . ?
O2 K1 C27A 159.44(13) . . ?
O4 K1 C27A 78.56(14) . . ?
O3 K1 C27A 137.36(14) . . ?
O5A K1 C27A 23.99(17) . . ?
O1 K1 C27A 100.95(13) . . ?
S1 K1 C27A 105.06(16) . . ?
O6B K1 C22 160.8(2) . . ?
O6A K1 C22 158.33(12) . . ?
O2 K1 C22 42.75(4) . . ?
O4 K1 C22 79.78(5) . . ?
O3 K1 C22 23.42(5) . . ?
O5A K1 C22 136.72(14) . . ?
O5B K1 C22 144.1(3) . . ?
O1 K1 C22 101.11(4) . . ?
S1 K1 C22 68.57(4) . . ?
C27A K1 C22 157.67(13) . . ?
P1 S1 K1 101.91(3) . . ?
C10 P1 C1 101.50(7) . . ?
C10 P1 S1 99.72(6) . . ?
C1 P1 S1 114.53(6) . . ?
C30B O1 C19 126.3(5) . . ?
C19 O1 C30A 105.8(3) . . ?
C30B O1 K1 110.2(4) . . ?
C19 O1 K1 111.95(11) . . ?
C30A O1 K1 106.80(18) . . ?
C21 O2 C20 112.20(14) . . ?
C21 O2 K1 117.06(11) . . ?
C20 O2 K1 120.52(10) . . ?
C23 O3 C22 112.16(16) . . ?
C23 O3 K1 110.15(13) . . ?
C22 O3 K1 103.97(10) . . ?
C25A O4 C24 110.8(3) . . ?
C24 O4 C25B 120.5(5) . . ?
C25A O4 K1 122.8(3) . . ?
C24 O4 K1 118.52(13) . . ?
C25B O4 K1 107.4(5) . . ?
C26A O5A C27A 113.8(7) . . ?
C26A O5A K1 109.1(6) . . ?
C27A O5A K1 102.6(7) . . ?
C27B O5B C26B 103.8(14) . . ?
C27B O5B C28B 51.9(7) . . ?
C26B O5B C28B 148.3(15) . . ?
C27B O5B K1 106.4(16) . . ?
C26B O5B K1 110.7(11) . . ?
C28B O5B K1 97.0(9) . . ?
C29A O6A C28A 113.0(5) . . ?
C29A O6A K1 122.8(4) . . ?
C28A O6A K1 118.6(4) . . ?
C29B O6B C28B 110.9(11) . . ?
C29B O6B K1 119.6(8) . . ?
C28B O6B K1 119.3(8) . . ?
C6 C1 C2 117.19(16) . . ?
C6 C1 P1 126.83(14) . . ?
C2 C1 P1 115.67(13) . . ?
C3 C2 C1 120.55(18) . . ?
C3 C2 C7 116.81(17) . . ?
C1 C2 C7 122.64(16) . . ?
C4 C3 C2 121.87(19) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 117.47(18) . . ?
C5 C4 C8 121.6(2) . . ?
C3 C4 C8 120.9(2) . . ?
C4 C5 C6 123.2(2) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 119.73(19) . . ?
C5 C6 C9 116.75(19) . . ?
C1 C6 C9 123.52(18) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.70(15) . . ?
C11 C10 P1 117.20(13) . . ?
C15 C10 P1 123.85(13) . . ?
C12 C11 C10 119.64(16) . . ?
C12 C11 C16 117.65(16) . . ?
C10 C11 C16 122.71(16) . . ?
C13 C12 C11 122.08(16) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 117.94(16) . . ?
C12 C13 C17 121.68(16) . . ?
C14 C13 C17 120.37(16) . . ?
C13 C14 C15 121.92(16) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C10 119.70(15) . . ?
C14 C15 C18 117.63(15) . . ?
C10 C15 C18 122.63(15) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 109.20(17) . . ?
O1 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O2 C20 C19 107.64(15) . . ?
O2 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
O2 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
O2 C21 C22 108.38(15) . . ?
O2 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O3 C22 C21 108.09(16) . . ?
O3 C22 K1 52.61(8) . . ?
C21 C22 K1 84.09(11) . . ?
O3 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 . . ?
K1 C22 H22A 161.5 . . ?
O3 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 . . ?
K1 C22 H22B 76.1 . . ?
H22A C22 H22B 108.4 . . ?
O3 C23 C24 108.68(19) . . ?
O3 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
O4 C24 C23 107.62(19) . . ?
O4 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O4 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O4 C25A C26A 103.6(4) . . ?
O4 C25A H25A 111.0 . . ?
C26A C25A H25A 111.0 . . ?
O4 C25A H25B 111.0 . . ?
C26A C25A H25B 111.0 . . ?
H25A C25A H25B 109.0 . . ?
C26B C25B O4 116.4(9) . . ?
C26B C25B H25C 108.2 . . ?
O4 C25B H25C 108.2 . . ?
C26B C25B H25D 108.2 . . ?
O4 C25B H25D 108.2 . . ?
H25C C25B H25D 107.3 . . ?
O5A C26A C25A 109.5(5) . . ?
O5A C26A H26A 109.8 . . ?
C25A C26A H26A 109.8 . . ?
O5A C26A H26B 109.8 . . ?
C25A C26A H26B 109.8 . . ?
H26A C26A H26B 108.2 . . ?
O5B C26B C25B 109.0(10) . . ?
O5B C26B H26C 109.9 . . ?
C25B C26B H26C 109.9 . . ?
O5B C26B H26D 109.9 . . ?
C25B C26B H26D 109.9 . . ?
H26C C26B H26D 108.3 . . ?
O5A C27A C28A 119.3(7) . . ?
O5A C27A K1 53.4(6) . . ?
C28A C27A K1 84.6(5) . . ?
O5A C27A H27A 107.5 . . ?
C28A C27A H27A 107.5 . . ?
K1 C27A H27A 82.4 . . ?
O5A C27A H27B 107.5 . . ?
C28A C27A H27B 107.5 . . ?
K1 C27A H27B 160.9 . . ?
H27A C27A H27B 107.0 . . ?
O5B C27B C28B 80.5(11) . . ?
O5B C27B H27C 115.2 . . ?
C28B C27B H27C 115.2 . . ?
O5B C27B H27D 115.2 . . ?
C28B C27B H27D 115.2 . . ?
H27C C27B H27D 112.2 . . ?
O6A C28A C27A 109.0(6) . . ?
O6A C28A H28A 109.9 . . ?
C27A C28A H28A 109.9 . . ?
O6A C28A H28B 109.9 . . ?
C27A C28A H28B 109.9 . . ?
H28A C28A H28B 108.3 . . ?
O6B C28B C27B 104.4(14) . . ?
O6B C28B O5B 92.6(11) . . ?
C27B C28B O5B 47.6(7) . . ?
O6B C28B H28C 110.9 . . ?
C27B C28B H28C 110.9 . . ?
O5B C28B H28C 72.9 . . ?
O6B C28B H28D 110.9 . . ?
C27B C28B H28D 110.9 . . ?
O5B C28B H28D 152.9 . . ?
H28C C28B H28D 108.9 . . ?
O6A C29A C30A 108.9(4) . . ?
O6A C29A H29A 109.9 . . ?
C30A C29A H29A 109.9 . . ?
O6A C29A H29B 109.9 . . ?
C30A C29A H29B 109.9 . . ?
H29A C29A H29B 108.3 . . ?
O6B C29B C30B 107.1(8) . . ?
O6B C29B H29C 110.3 . . ?
C30B C29B H29C 110.3 . . ?
O6B C29B H29D 110.3 . . ?
C30B C29B H29D 110.3 . . ?
H29C C29B H29D 108.6 . . ?
O1 C30A C29A 106.9(4) . . ?
O1 C30A H30A 110.3 . . ?
C29A C30A H30A 110.3 . . ?
O1 C30A H30B 110.3 . . ?
C29A C30A H30B 110.3 . . ?
H30A C30A H30B 108.6 . . ?
O1 C30B C29B 115.2(7) . . ?
O1 C30B H30C 108.5 . . ?
C29B C30B H30C 108.5 . . ?
O1 C30B H30D 108.5 . . ?
C29B C30B H30D 108.5 . . ?
H30C C30B H30D 107.5 . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.061


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BN107_3b
_database_code_depnum_ccdc_archive 'CCDC 2184160'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H84 K2 O4 P2 Se2'
_chemical_formula_sum            'C56 H84 K2 O4 P2 Se2'
_chemical_formula_weight         1119.29

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   12.344(3)
_cell_length_b                   17.315(4)
_cell_length_c                   13.494(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.518(10)
_cell_angle_gamma                90
_cell_volume                     2881.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    49625
_cell_measurement_theta_min      1.914
_cell_measurement_theta_max      31.673

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.525
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49625
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         31.673
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8945
_reflns_number_gt                6972
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+1.8003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8945
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.54129(2) 0.59429(2) 0.88418(2) 0.02434(5) Uani 1 1 d . . . . .
K1 K 0.57473(3) 0.40670(2) 0.90618(3) 0.02584(7) Uani 1 1 d . . . . .
P1 P 0.37857(3) 0.58290(2) 0.80554(3) 0.01923(8) Uani 1 1 d . . . . .
O1 O 0.78139(11) 0.41008(7) 0.84345(12) 0.0399(3) Uani 1 1 d . . . . .
O2 O 0.61218(11) 0.25631(8) 0.91368(13) 0.0446(4) Uani 1 1 d . . . . .
C1 C 0.38993(11) 0.48078(8) 0.76314(10) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.46100(11) 0.45559(8) 0.69059(11) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.47077(13) 0.37651(9) 0.67146(12) 0.0232(3) Uani 1 1 d . . . . .
H3 H 0.518861 0.360149 0.622554 0.028 Uiso 1 1 calc R U . . .
C4 C 0.41282(13) 0.32113(9) 0.72128(12) 0.0255(3) Uani 1 1 d . . . . .
C5 C 0.34271(13) 0.34642(9) 0.79192(12) 0.0249(3) Uani 1 1 d . . . . .
H5 H 0.302217 0.309413 0.826783 0.030 Uiso 1 1 calc R U . . .
C6 C 0.32990(12) 0.42460(9) 0.81328(11) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.52894(12) 0.51092(9) 0.63384(11) 0.0218(3) Uani 1 1 d . . . . .
H7A H 0.565473 0.547059 0.680130 0.033 Uiso 1 1 calc R U . . .
H7B H 0.482320 0.539729 0.586224 0.033 Uiso 1 1 calc R U . . .
H7C H 0.583290 0.482002 0.598195 0.033 Uiso 1 1 calc R U . . .
C8 C 0.42454(17) 0.23608(10) 0.69995(15) 0.0362(4) Uani 1 1 d . . . . .
H8A H 0.458155 0.229258 0.636079 0.054 Uiso 1 1 calc R U . . .
H8B H 0.352826 0.211699 0.697355 0.054 Uiso 1 1 calc R U . . .
H8C H 0.470246 0.212045 0.752564 0.054 Uiso 1 1 calc R U . . .
C9 C 0.25260(14) 0.44561(10) 0.89265(12) 0.0278(3) Uani 1 1 d . . . . .
H9A H 0.210337 0.399995 0.909834 0.042 Uiso 1 1 calc R U . . .
H9B H 0.203459 0.486399 0.867932 0.042 Uiso 1 1 calc R U . . .
H9C H 0.293845 0.464061 0.951691 0.042 Uiso 1 1 calc R U . . .
C10 C 0.36327(11) 0.63686(8) 0.68585(11) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.26895(12) 0.61812(9) 0.62657(12) 0.0215(3) Uani 1 1 d . . . . .
C12 C 0.24574(13) 0.65699(9) 0.53776(12) 0.0247(3) Uani 1 1 d . . . . .
H12 H 0.183706 0.642079 0.498177 0.030 Uiso 1 1 calc R U . . .
C13 C 0.30984(13) 0.71651(9) 0.50520(12) 0.0242(3) Uani 1 1 d . . . . .
C14 C 0.39947(13) 0.73654(9) 0.56543(12) 0.0229(3) Uani 1 1 d . . . . .
H14 H 0.443911 0.777918 0.545125 0.028 Uiso 1 1 calc R U . . .
C15 C 0.42765(12) 0.69881(8) 0.65459(11) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.18792(13) 0.55857(10) 0.65777(14) 0.0289(3) Uani 1 1 d . . . . .
H16A H 0.218966 0.506820 0.651301 0.043 Uiso 1 1 calc R U . . .
H16B H 0.121709 0.562663 0.615298 0.043 Uiso 1 1 calc R U . . .
H16C H 0.170477 0.567561 0.726983 0.043 Uiso 1 1 calc R U . . .
C17 C 0.28200(15) 0.75955(11) 0.41025(13) 0.0336(4) Uani 1 1 d . . . . .
H17A H 0.306577 0.729703 0.353764 0.050 Uiso 1 1 calc R U . . .
H17B H 0.318026 0.809993 0.412025 0.050 Uiso 1 1 calc R U . . .
H17C H 0.203317 0.766897 0.403294 0.050 Uiso 1 1 calc R U . . .
C18 C 0.52672(14) 0.72906(10) 0.71200(12) 0.0277(3) Uani 1 1 d . . . . .
H18A H 0.505578 0.748435 0.776596 0.042 Uiso 1 1 calc R U . . .
H18B H 0.559134 0.771074 0.674701 0.042 Uiso 1 1 calc R U . . .
H18C H 0.579635 0.687275 0.721906 0.042 Uiso 1 1 calc R U . . .
C19 C 0.80061(19) 0.41727(12) 0.74134(17) 0.0446(5) Uani 1 1 d . . . . .
H19A H 0.735441 0.400175 0.701919 0.054 Uiso 1 1 calc R U . . .
H19B H 0.861584 0.383170 0.724722 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8272(2) 0.49929(13) 0.71384(19) 0.0513(6) Uani 1 1 d . . . . .
H20A H 0.763500 0.532734 0.723507 0.062 Uiso 1 1 calc R U . . .
H20B H 0.844703 0.501653 0.642996 0.062 Uiso 1 1 calc R U . . .
C21 C 0.92295(17) 0.52832(13) 0.77746(19) 0.0495(6) Uani 1 1 d . . . . .
H21A H 0.989065 0.499289 0.761563 0.059 Uiso 1 1 calc R U . . .
H21B H 0.935510 0.583664 0.763583 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9002(2) 0.51772(12) 0.88492(18) 0.0526(6) Uani 1 1 d . . . . .
H22A H 0.839257 0.551529 0.902545 0.063 Uiso 1 1 calc R U . . .
H22B H 0.964824 0.532576 0.926596 0.063 Uiso 1 1 calc R U . . .
C23 C 0.87169(19) 0.43471(12) 0.90456(15) 0.0421(5) Uani 1 1 d . . . . .
H23A H 0.934979 0.401577 0.891943 0.050 Uiso 1 1 calc R U . . .
H23B H 0.854532 0.428711 0.975129 0.050 Uiso 1 1 calc R U . . .
C24 C 0.70265(15) 0.21559(11) 0.87981(14) 0.0334(4) Uani 1 1 d . . . . .
H24A H 0.746278 0.250613 0.839451 0.040 Uiso 1 1 calc R U . . .
H24B H 0.676954 0.172448 0.836742 0.040 Uiso 1 1 calc R U . . .
C25 C 0.77310(16) 0.18395(14) 0.96422(16) 0.0453(5) Uani 1 1 d . . . . .
H25A H 0.806273 0.227211 1.002717 0.054 Uiso 1 1 calc R U . . .
H25B H 0.832282 0.152719 0.937424 0.054 Uiso 1 1 calc R U . . .
C26 C 0.70720(18) 0.13419(14) 1.03200(15) 0.0445(5) Uani 1 1 d . . . . .
H26A H 0.683896 0.086372 0.996936 0.053 Uiso 1 1 calc R U . . .
H26B H 0.752208 0.119442 1.091540 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6090(2) 0.17881(14) 1.06259(19) 0.0585(7) Uani 1 1 d . . . . .
H27A H 0.561851 0.144535 1.100563 0.070 Uiso 1 1 calc R U . . .
H27B H 0.632593 0.222093 1.106359 0.070 Uiso 1 1 calc R U . . .
C28 C 0.54664(18) 0.20964(13) 0.9750(2) 0.0601(7) Uani 1 1 d . . . . .
H28A H 0.516175 0.166049 0.935349 0.072 Uiso 1 1 calc R U . . .
H28B H 0.485343 0.240937 0.997693 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Se1 P1 2.2388(6) . ?
Se1 K1 3.2264(8) 3_667 ?
Se1 K1 3.2861(9) . ?
K1 O2 2.6459(15) . ?
K1 O1 2.7235(15) . ?
K1 C1 3.1918(15) . ?
K1 C6 3.2355(17) . ?
K1 C2 3.2851(16) . ?
K1 C5 3.3588(17) . ?
K1 C3 3.4051(18) . ?
K1 C4 3.4607(17) . ?
K1 K1 4.5458(10) 3_667 ?
P1 C1 1.8657(15) . ?
P1 C10 1.8682(15) . ?
O1 C19 1.414(3) . ?
O1 C23 1.423(3) . ?
O2 C24 1.414(2) . ?
O2 C28 1.432(3) . ?
C1 C2 1.412(2) . ?
C1 C6 1.413(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.505(2) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 C8 1.509(2) . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C9 1.510(2) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.411(2) . ?
C10 C11 1.421(2) . ?
C11 C12 1.393(2) . ?
C11 C16 1.509(2) . ?
C12 C13 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(2) . ?
C13 C17 1.509(2) . ?
C14 C15 1.399(2) . ?
C14 H14 0.9500 . ?
C15 C18 1.512(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.508(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.516(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.500(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.510(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.481(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?

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
P1 Se1 K1 89.51(2) . 3_667 ?
P1 Se1 K1 93.571(13) . . ?
K1 Se1 K1 88.530(10) 3_667 . ?
O2 K1 O1 82.45(4) . . ?
O2 K1 C1 122.52(5) . . ?
O1 K1 C1 117.24(4) . . ?
O2 K1 Se1 92.57(4) . 3_667 ?
O1 K1 Se1 136.93(4) . 3_667 ?
C1 K1 Se1 101.50(3) . 3_667 ?
O2 K1 C6 105.53(4) . . ?
O1 K1 C6 138.52(5) . . ?
C1 K1 C6 25.39(4) . . ?
Se1 K1 C6 84.10(3) 3_667 . ?
O2 K1 C2 110.77(5) . . ?
O1 K1 C2 95.10(4) . . ?
C1 K1 C2 25.13(4) . . ?
Se1 K1 C2 126.08(3) 3_667 . ?
C6 K1 C2 43.67(4) . . ?
O2 K1 Se1 175.80(4) . . ?
O1 K1 Se1 93.80(3) . . ?
C1 K1 Se1 57.62(3) . . ?
Se1 K1 Se1 91.470(10) 3_667 . ?
C6 K1 Se1 76.04(3) . . ?
C2 K1 Se1 67.55(3) . . ?
O2 K1 C5 81.71(4) . . ?
O1 K1 C5 130.95(5) . . ?
C1 K1 C5 43.53(4) . . ?
Se1 K1 C5 89.91(3) 3_667 . ?
C6 K1 C5 24.32(4) . . ?
C2 K1 C5 49.53(4) . . ?
Se1 K1 C5 99.47(3) . . ?
O2 K1 C3 86.71(5) . . ?
O1 K1 C3 91.95(5) . . ?
C1 K1 C3 43.04(4) . . ?
Se1 K1 C3 130.62(3) 3_667 . ?
C6 K1 C3 49.22(4) . . ?
C2 K1 C3 24.06(4) . . ?
Se1 K1 C3 91.55(3) . . ?
C5 K1 C3 41.10(4) . . ?
O2 K1 C4 72.58(5) . . ?
O1 K1 C4 107.71(5) . . ?
C1 K1 C4 50.31(4) . . ?
Se1 K1 C4 111.43(4) 3_667 . ?
C6 K1 C4 42.41(4) . . ?
C2 K1 C4 42.36(4) . . ?
Se1 K1 C4 106.96(3) . . ?
C5 K1 C4 23.39(4) . . ?
C3 K1 C4 23.30(4) . . ?
O2 K1 K1 138.83(4) . 3_667 ?
O1 K1 K1 124.50(3) . 3_667 ?
C1 K1 K1 75.78(3) . 3_667 ?
Se1 K1 K1 46.274(12) 3_667 3_667 ?
C6 K1 K1 75.68(3) . 3_667 ?
C2 K1 K1 98.16(3) . 3_667 ?
Se1 K1 K1 45.196(12) . 3_667 ?
C5 K1 K1 96.77(3) . 3_667 ?
C3 K1 K1 118.79(3) . 3_667 ?
C4 K1 K1 118.05(3) . 3_667 ?
C1 P1 C10 102.42(7) . . ?
C1 P1 Se1 98.68(5) . . ?
C10 P1 Se1 114.85(5) . . ?
C19 O1 C23 112.19(15) . . ?
C19 O1 K1 120.29(12) . . ?
C23 O1 K1 123.17(12) . . ?
C24 O2 C28 112.32(15) . . ?
C24 O2 K1 128.15(11) . . ?
C28 O2 K1 118.37(12) . . ?
C2 C1 C6 118.30(13) . . ?
C2 C1 P1 124.25(11) . . ?
C6 C1 P1 117.23(11) . . ?
C2 C1 K1 81.13(8) . . ?
C6 C1 K1 79.03(8) . . ?
P1 C1 K1 104.88(6) . . ?
C3 C2 C1 119.43(14) . . ?
C3 C2 C7 118.33(13) . . ?
C1 C2 C7 122.23(13) . . ?
C3 C2 K1 82.78(9) . . ?
C1 C2 K1 73.74(8) . . ?
C7 C2 K1 112.87(9) . . ?
C4 C3 C2 122.43(15) . . ?
C4 C3 K1 80.60(9) . . ?
C2 C3 K1 73.16(8) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
K1 C3 H3 118.1 . . ?
C5 C4 C3 117.75(14) . . ?
C5 C4 C8 120.50(15) . . ?
C3 C4 C8 121.76(16) . . ?
C5 C4 K1 74.17(9) . . ?
C3 C4 K1 76.10(9) . . ?
C8 C4 K1 119.89(11) . . ?
C4 C5 C6 121.91(15) . . ?
C4 C5 K1 82.43(10) . . ?
C6 C5 K1 72.88(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
K1 C5 H5 116.0 . . ?
C5 C6 C1 120.18(14) . . ?
C5 C6 C9 117.48(14) . . ?
C1 C6 C9 122.33(14) . . ?
C5 C6 K1 82.80(9) . . ?
C1 C6 K1 75.58(8) . . ?
C9 C6 K1 110.91(10) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.63(13) . . ?
C15 C10 P1 127.01(11) . . ?
C11 C10 P1 114.94(11) . . ?
C12 C11 C10 120.42(14) . . ?
C12 C11 C16 117.15(14) . . ?
C10 C11 C16 122.39(14) . . ?
C13 C12 C11 122.31(15) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 116.93(14) . . ?
C12 C13 C17 121.72(15) . . ?
C14 C13 C17 121.32(15) . . ?
C13 C14 C15 123.26(15) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C10 119.35(14) . . ?
C14 C15 C18 116.33(13) . . ?
C10 C15 C18 124.32(13) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 111.74(18) . . ?
O1 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
O1 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 110.23(18) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 109.41(19) . . ?
C22 C21 H21A 109.8 . . ?
C20 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C20 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 109.99(19) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O1 C23 C22 111.53(17) . . ?
O1 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
O1 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O2 C24 C25 112.03(16) . . ?
O2 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
O2 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 110.81(17) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C27 C26 C25 109.38(19) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.21(19) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
O2 C28 C27 112.16(19) . . ?
O2 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
O2 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BN199_3a
_database_code_depnum_ccdc_archive 'CCDC 2184159'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H84 K2 O4 P2 S2'
_chemical_formula_sum            'C56 H84 K2 O4 P2 S2'
_chemical_formula_weight         1025.49

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4390(15)
_cell_length_b                   13.7423(14)
_cell_length_c                   17.2067(19)
_cell_angle_alpha                92.241(3)
_cell_angle_beta                 108.058(3)
_cell_angle_gamma                108.624(3)
_cell_volume                     2829.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    41447
_cell_measurement_theta_min      1.260
_cell_measurement_theta_max      31.572

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.340
_shelx_estimated_absorpt_T_min   0.926
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41447
_diffrn_reflns_av_unetI/netI     0.0968
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.260
_diffrn_reflns_theta_max         31.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16704
_reflns_number_gt                9512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+5.6660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16704
_refine_ls_number_parameters     607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1974
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.39877(6) 0.41368(5) 0.25683(5) 0.02496(16) Uani 1 1 d . . . . .
K2 K 0.14305(6) 0.58454(5) 0.23315(5) 0.02707(16) Uani 1 1 d . . . . .
S1 S 0.22312(7) 0.41655(6) 0.33981(5) 0.02440(17) Uani 1 1 d . . . . .
S2 S 0.32332(7) 0.58901(6) 0.15524(5) 0.02339(17) Uani 1 1 d . . . . .
P1 P 0.11884(7) 0.29399(6) 0.24659(5) 0.01999(17) Uani 1 1 d . . . . .
P2 P 0.42336(7) 0.70823(6) 0.25277(5) 0.01957(17) Uani 1 1 d . . . . .
O1 O 0.4349(2) 0.23195(18) 0.31306(18) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.4708(2) 0.37146(19) 0.13038(15) 0.0336(6) Uani 1 1 d . . . . .
O3 O 0.1124(2) 0.76138(19) 0.17520(19) 0.0411(7) Uani 1 1 d . . . . .
O4 O 0.1050(2) 0.6825(2) 0.35194(16) 0.0412(7) Uani 1 1 d . . . . .
C1 C 0.0032(3) 0.3428(2) 0.19761(18) 0.0189(6) Uani 1 1 d . . . . .
C2 C -0.0091(3) 0.3705(2) 0.11769(19) 0.0221(6) Uani 1 1 d . . . . .
C3 C -0.0877(3) 0.4163(2) 0.0820(2) 0.0254(7) Uani 1 1 d . . . . .
H3 H -0.095663 0.433626 0.028079 0.030 Uiso 1 1 calc R U . . .
C4 C -0.1546(3) 0.4374(2) 0.1225(2) 0.0273(7) Uani 1 1 d . . . . .
C5 C -0.1424(3) 0.4096(2) 0.2011(2) 0.0244(7) Uani 1 1 d . . . . .
H5 H -0.187927 0.423051 0.229742 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0662(3) 0.3629(2) 0.23900(19) 0.0200(6) Uani 1 1 d . . . . .
C7 C 0.0630(3) 0.3547(2) 0.0695(2) 0.0266(7) Uani 1 1 d . . . . .
H7A H 0.030058 0.361847 0.011632 0.040 Uiso 1 1 calc R U . . .
H7B H 0.067401 0.285004 0.072437 0.040 Uiso 1 1 calc R U . . .
H7C H 0.138130 0.406851 0.093345 0.040 Uiso 1 1 calc R U . . .
C8 C -0.2371(3) 0.4898(3) 0.0835(3) 0.0391(9) Uani 1 1 d . . . . .
H8A H -0.293214 0.477045 0.110691 0.059 Uiso 1 1 calc R U . . .
H8B H -0.273944 0.461502 0.024496 0.059 Uiso 1 1 calc R U . . .
H8C H -0.197600 0.564730 0.089893 0.059 Uiso 1 1 calc R U . . .
C9 C -0.0585(3) 0.3363(3) 0.3246(2) 0.0263(7) Uani 1 1 d . . . . .
H9A H 0.018565 0.369436 0.362383 0.039 Uiso 1 1 calc R U . . .
H9B H -0.080829 0.260795 0.322627 0.039 Uiso 1 1 calc R U . . .
H9C H -0.108185 0.361536 0.344338 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0467(3) 0.1746(2) 0.28369(19) 0.0205(6) Uani 1 1 d . . . . .
C11 C -0.0378(3) 0.0952(2) 0.22011(19) 0.0218(6) Uani 1 1 d . . . . .
C12 C -0.0953(3) 0.0007(2) 0.2393(2) 0.0249(7) Uani 1 1 d . . . . .
H12 H -0.153698 -0.049987 0.196089 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0698(3) -0.0216(2) 0.3194(2) 0.0261(7) Uani 1 1 d . . . . .
C14 C 0.0164(3) 0.0535(2) 0.3801(2) 0.0254(7) Uani 1 1 d . . . . .
H14 H 0.037644 0.038067 0.434928 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0743(3) 0.1512(2) 0.3651(2) 0.0230(6) Uani 1 1 d . . . . .
C16 C -0.0670(3) 0.1069(2) 0.1297(2) 0.0281(7) Uani 1 1 d . . . . .
H16A H -0.101285 0.160420 0.119365 0.042 Uiso 1 1 calc R U . . .
H16B H -0.119678 0.040606 0.095930 0.042 Uiso 1 1 calc R U . . .
H16C H 0.000988 0.127285 0.115125 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1318(3) -0.1257(3) 0.3381(2) 0.0349(8) Uani 1 1 d . . . . .
H17A H -0.119024 -0.180910 0.309084 0.052 Uiso 1 1 calc R U . . .
H17B H -0.211858 -0.137150 0.319575 0.052 Uiso 1 1 calc R U . . .
H17C H -0.104540 -0.126568 0.397829 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1642(3) 0.2250(3) 0.4395(2) 0.0306(8) Uani 1 1 d . . . . .
H18A H 0.139712 0.281150 0.453512 0.046 Uiso 1 1 calc R U . . .
H18B H 0.232980 0.254373 0.426633 0.046 Uiso 1 1 calc R U . . .
H18C H 0.178399 0.187237 0.486504 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5324(3) 0.6546(2) 0.30762(19) 0.0197(6) Uani 1 1 d . . . . .
C20 C 0.6039(3) 0.6297(2) 0.27105(19) 0.0215(6) Uani 1 1 d . . . . .
C21 C 0.6715(3) 0.5759(2) 0.3118(2) 0.0248(7) Uani 1 1 d . . . . .
H21 H 0.719401 0.559772 0.286825 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6714(3) 0.5447(2) 0.3881(2) 0.0268(7) Uani 1 1 d . . . . .
C23 C 0.6025(3) 0.5718(2) 0.4243(2) 0.0258(7) Uani 1 1 d . . . . .
H23 H 0.602404 0.552883 0.476803 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5338(3) 0.6256(2) 0.38579(19) 0.0224(6) Uani 1 1 d . . . . .
C25 C 0.6085(3) 0.6577(3) 0.1880(2) 0.0262(7) Uani 1 1 d . . . . .
H25A H 0.656582 0.626999 0.171179 0.039 Uiso 1 1 calc R U . . .
H25B H 0.638848 0.733471 0.192032 0.039 Uiso 1 1 calc R U . . .
H25C H 0.533071 0.630890 0.146906 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7436(3) 0.4848(3) 0.4310(2) 0.0372(9) Uani 1 1 d . . . . .
H26A H 0.696094 0.414264 0.432055 0.056 Uiso 1 1 calc R U . . .
H26B H 0.787713 0.519917 0.487795 0.056 Uiso 1 1 calc R U . . .
H26C H 0.793919 0.481256 0.401039 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4635(3) 0.6503(2) 0.4318(2) 0.0269(7) Uani 1 1 d . . . . .
H27A H 0.385978 0.603105 0.406653 0.040 Uiso 1 1 calc R U . . .
H27B H 0.466601 0.722219 0.428777 0.040 Uiso 1 1 calc R U . . .
H27C H 0.492345 0.641607 0.489832 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5043(3) 0.8278(2) 0.2207(2) 0.0213(6) Uani 1 1 d . . . . .
C29 C 0.5855(3) 0.9055(2) 0.2872(2) 0.0233(6) Uani 1 1 d . . . . .
C30 C 0.6454(3) 1.0014(2) 0.2718(2) 0.0280(7) Uani 1 1 d . . . . .
H30 H 0.700343 1.051327 0.317165 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6275(3) 1.0264(2) 0.1927(2) 0.0287(7) Uani 1 1 d . . . . .
C32 C 0.5462(3) 0.9520(2) 0.1281(2) 0.0261(7) Uani 1 1 d . . . . .
H32 H 0.531633 0.968403 0.073491 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4845(3) 0.8534(2) 0.1397(2) 0.0253(7) Uani 1 1 d . . . . .
C34 C 0.6072(3) 0.8903(2) 0.3765(2) 0.0292(7) Uani 1 1 d . . . . .
H34A H 0.636890 0.833696 0.386795 0.044 Uiso 1 1 calc R U . . .
H34B H 0.537214 0.872716 0.388249 0.044 Uiso 1 1 calc R U . . .
H34C H 0.661539 0.954502 0.412405 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6934(3) 1.1315(3) 0.1779(3) 0.0381(9) Uani 1 1 d . . . . .
H35A H 0.679270 1.186022 0.206502 0.057 Uiso 1 1 calc R U . . .
H35B H 0.670293 1.134573 0.118396 0.057 Uiso 1 1 calc R U . . .
H35C H 0.773240 1.141919 0.199091 0.057 Uiso 1 1 calc R U . . .
C36 C 0.4010(3) 0.7814(3) 0.0623(2) 0.0328(8) Uani 1 1 d . . . . .
H36A H 0.400573 0.817699 0.014328 0.049 Uiso 1 1 calc R U . . .
H36B H 0.326406 0.759419 0.066949 0.049 Uiso 1 1 calc R U . . .
H36C H 0.421628 0.720223 0.055183 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3300(3) 0.1511(3) 0.2989(3) 0.0395(9) Uani 1 1 d . . . . .
H37A H 0.312816 0.101636 0.249154 0.047 Uiso 1 1 calc R U . . .
H37B H 0.270447 0.181740 0.288029 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3301(4) 0.0931(3) 0.3716(3) 0.0464(10) Uani 1 1 d . . . . .
H38A H 0.257427 0.035926 0.358408 0.056 Uiso 1 1 calc R U . . .
H38B H 0.340197 0.140756 0.420353 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4239(3) 0.0487(3) 0.3919(3) 0.0402(9) Uani 1 1 d . . . . .
H39A H 0.429267 0.018129 0.443524 0.048 Uiso 1 1 calc R U . . .
H39B H 0.408007 -0.006919 0.346669 0.048 Uiso 1 1 calc R U . . .
C40 C 0.5335(3) 0.1351(3) 0.4022(2) 0.0376(9) Uani 1 1 d . . . . .
H40A H 0.554524 0.185331 0.452411 0.045 Uiso 1 1 calc R U . . .
H40B H 0.593251 0.105304 0.409389 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5227(3) 0.1902(3) 0.3280(2) 0.0350(8) Uani 1 1 d . . . . .
H41A H 0.594110 0.247207 0.336673 0.042 Uiso 1 1 calc R U . . .
H41B H 0.507679 0.140851 0.278744 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4083(3) 0.3805(3) 0.0484(2) 0.0368(9) Uani 1 1 d . . . . .
H42A H 0.456372 0.391160 0.013739 0.044 Uiso 1 1 calc R U . . .
H42B H 0.385500 0.442026 0.050661 0.044 Uiso 1 1 calc R U . . .
C43 C 0.3057(3) 0.2848(3) 0.0095(3) 0.0386(9) Uani 1 1 d . . . . .
H43A H 0.266118 0.292204 -0.047682 0.046 Uiso 1 1 calc R U . . .
H43B H 0.254442 0.277236 0.041395 0.046 Uiso 1 1 calc R U . . .
C44 C 0.3380(3) 0.1886(3) 0.0081(3) 0.0387(9) Uani 1 1 d . . . . .
H44A H 0.378511 0.190396 -0.031385 0.046 Uiso 1 1 calc R U . . .
H44B H 0.269820 0.125611 -0.010618 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4122(3) 0.1841(3) 0.0945(3) 0.0393(9) Uani 1 1 d . . . . .
H45A H 0.367512 0.169925 0.131692 0.047 Uiso 1 1 calc R U . . .
H45B H 0.441345 0.126889 0.091836 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5084(3) 0.2857(3) 0.1288(2) 0.0327(8) Uani 1 1 d . . . . .
H46A H 0.553619 0.282466 0.185672 0.039 Uiso 1 1 calc R U . . .
H46B H 0.556835 0.296301 0.094415 0.039 Uiso 1 1 calc R U . . .
C47 C 0.2110(3) 0.8394(3) 0.1725(3) 0.0390(9) Uani 1 1 d . . . . .
H47A H 0.266216 0.806862 0.170364 0.047 Uiso 1 1 calc R U . . .
H47B H 0.244233 0.890856 0.223678 0.047 Uiso 1 1 calc R U . . .
C48 C 0.1864(4) 0.8942(3) 0.0986(3) 0.0453(10) Uani 1 1 d . . . . .
H48A H 0.159083 0.844090 0.047190 0.054 Uiso 1 1 calc R U . . .
H48B H 0.255674 0.949486 0.099810 0.054 Uiso 1 1 calc R U . . .
C49 C 0.0985(4) 0.9416(3) 0.0991(3) 0.0472(11) Uani 1 1 d . . . . .
H49A H 0.129900 0.999310 0.145836 0.057 Uiso 1 1 calc R U . . .
H49B H 0.076032 0.970008 0.047033 0.057 Uiso 1 1 calc R U . . .
C50 C -0.0025(3) 0.8589(3) 0.1075(3) 0.0462(11) Uani 1 1 d . . . . .
H50A H -0.055763 0.891404 0.114407 0.055 Uiso 1 1 calc R U . . .
H50B H -0.040516 0.807093 0.056451 0.055 Uiso 1 1 calc R U . . .
C51 C 0.0311(4) 0.8053(3) 0.1803(3) 0.0474(11) Uani 1 1 d . . . . .
H51A H 0.062158 0.855837 0.231804 0.057 Uiso 1 1 calc R U . . .
H51B H -0.035701 0.749572 0.182640 0.057 Uiso 1 1 calc R U . . .
C52 C 0.1991(3) 0.7736(3) 0.3946(3) 0.0402(9) Uani 1 1 d . . . . .
H52A H 0.229981 0.809831 0.354092 0.048 Uiso 1 1 calc R U . . .
H52B H 0.257889 0.753147 0.433464 0.048 Uiso 1 1 calc R U . . .
C53 C 0.1676(3) 0.8462(3) 0.4416(2) 0.0374(9) Uani 1 1 d . . . . .
H53A H 0.113085 0.871129 0.402450 0.045 Uiso 1 1 calc R U . . .
H53B H 0.234759 0.907265 0.471834 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1168(4) 0.7910(3) 0.5026(3) 0.0429(10) Uani 1 1 d . . . . .
H54A H 0.088218 0.836681 0.528654 0.051 Uiso 1 1 calc R U . . .
H54B H 0.174690 0.775562 0.546785 0.051 Uiso 1 1 calc R U . . .
C55 C 0.0217(3) 0.6903(3) 0.4576(2) 0.0383(9) Uani 1 1 d . . . . .
H55A H -0.004938 0.650370 0.498349 0.046 Uiso 1 1 calc R U . . .
H55B H -0.041432 0.706496 0.419905 0.046 Uiso 1 1 calc R U . . .
C56 C 0.0605(4) 0.6259(3) 0.4087(3) 0.0408(9) Uani 1 1 d . . . . .
H56A H 0.118484 0.604092 0.447141 0.049 Uiso 1 1 calc R U . . .
H56B H -0.003128 0.562447 0.377701 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O2 2.752(3) . ?
K1 O1 2.843(3) . ?
K1 S1 3.1236(11) . ?
K1 C19 3.155(3) . ?
K1 C24 3.212(3) . ?
K1 S2 3.2681(11) . ?
K1 C20 3.282(3) . ?
K1 C23 3.367(3) . ?
K1 C21 3.430(3) . ?
K1 C22 3.480(3) . ?
K1 P1 3.5360(11) . ?
K1 K2 4.6745(11) . ?
K2 O4 2.669(3) . ?
K2 O3 2.764(3) . ?
K2 S2 3.0976(11) . ?
K2 C2 3.157(3) . ?
K2 C1 3.175(3) . ?
K2 S1 3.2480(11) . ?
K2 C3 3.417(3) . ?
K2 C52 3.453(4) . ?
K2 C6 3.454(3) . ?
K2 P2 3.5030(12) . ?
S1 P1 2.0642(11) . ?
S2 P2 2.0706(11) . ?
P1 C1 1.864(3) . ?
P1 C10 1.868(3) . ?
P2 C19 1.862(3) . ?
P2 C28 1.869(3) . ?
O1 C41 1.429(4) . ?
O1 C37 1.431(4) . ?
O2 C46 1.426(4) . ?
O2 C42 1.433(4) . ?
O3 C47 1.428(5) . ?
O3 C51 1.430(5) . ?
O4 C56 1.428(5) . ?
O4 C52 1.431(4) . ?
C1 C2 1.415(4) . ?
C1 C6 1.419(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.514(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 C8 1.511(5) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.512(4) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.412(4) . ?
C10 C11 1.422(4) . ?
C11 C12 1.394(4) . ?
C11 C16 1.511(4) . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(5) . ?
C13 C17 1.512(4) . ?
C14 C15 1.400(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.510(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 1.414(4) . ?
C19 C20 1.416(4) . ?
C20 C21 1.393(5) . ?
C20 C25 1.508(4) . ?
C21 C22 1.397(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(5) . ?
C22 C26 1.509(5) . ?
C23 C24 1.390(5) . ?
C23 H23 0.9500 . ?
C24 C27 1.511(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 C33 1.416(5) . ?
C28 C29 1.424(4) . ?
C29 C30 1.391(4) . ?
C29 C34 1.508(5) . ?
C30 C31 1.384(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(5) . ?
C31 C35 1.512(4) . ?
C32 C33 1.403(4) . ?
C32 H32 0.9500 . ?
C33 C36 1.508(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.510(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.522(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.522(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.502(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.511(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.529(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.509(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.506(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.522(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.518(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.499(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.499(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.524(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.509(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?

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
O2 K1 O1 86.18(8) . . ?
O2 K1 S1 155.92(6) . . ?
O1 K1 S1 97.25(6) . . ?
O2 K1 C19 100.11(8) . . ?
O1 K1 C19 135.00(8) . . ?
S1 K1 C19 94.24(6) . . ?
O2 K1 C24 120.37(8) . . ?
O1 K1 C24 116.12(9) . . ?
S1 K1 C24 79.51(6) . . ?
C19 K1 C24 25.64(8) . . ?
O2 K1 S2 86.83(6) . . ?
O1 K1 S2 167.73(6) . . ?
S1 K1 S2 85.17(3) . . ?
C19 K1 S2 56.37(6) . . ?
C24 K1 S2 76.14(6) . . ?
O2 K1 C20 76.88(8) . . ?
O1 K1 C20 122.79(8) . . ?
S1 K1 C20 119.48(6) . . ?
C19 K1 C20 25.31(8) . . ?
C24 K1 C20 43.97(8) . . ?
S2 K1 C20 65.07(6) . . ?
O2 K1 C23 114.30(8) . . ?
O1 K1 C23 93.10(8) . . ?
S1 K1 C23 89.39(6) . . ?
C19 K1 C23 43.59(8) . . ?
C24 K1 C23 24.25(8) . . ?
S2 K1 C23 98.96(6) . . ?
C20 K1 C23 49.56(8) . . ?
O2 K1 C21 74.10(8) . . ?
O1 K1 C21 99.01(8) . . ?
S1 K1 C21 128.27(6) . . ?
C19 K1 C21 42.98(8) . . ?
C24 K1 C21 49.30(8) . . ?
S2 K1 C21 88.73(6) . . ?
C20 K1 C21 23.82(8) . . ?
C23 K1 C21 41.11(8) . . ?
O2 K1 C22 91.76(8) . . ?
O1 K1 C22 85.21(8) . . ?
S1 K1 C22 112.25(6) . . ?
C19 K1 C22 50.36(8) . . ?
C24 K1 C22 42.44(8) . . ?
S2 K1 C22 105.08(6) . . ?
C20 K1 C22 42.26(8) . . ?
C23 K1 C22 23.43(8) . . ?
C21 K1 C22 23.32(8) . . ?
O2 K1 P1 121.74(6) . . ?
O1 K1 P1 86.78(6) . . ?
S1 K1 P1 35.43(2) . . ?
C19 K1 P1 124.00(6) . . ?
C24 K1 P1 114.47(6) . . ?
S2 K1 P1 88.35(3) . . ?
C20 K1 P1 147.71(6) . . ?
C23 K1 P1 123.79(6) . . ?
C21 K1 P1 163.67(6) . . ?
C22 K1 P1 144.88(6) . . ?
O2 K1 K2 123.87(6) . . ?
O1 K1 K2 139.26(6) . . ?
S1 K1 K2 43.85(2) . . ?
C19 K1 K2 71.57(6) . . ?
C24 K1 K2 74.68(6) . . ?
S2 K1 K2 41.349(19) . . ?
C20 K1 K2 92.91(6) . . ?
C23 K1 K2 97.17(6) . . ?
C21 K1 K2 114.43(6) . . ?
C22 K1 K2 116.94(6) . . ?
P1 K1 K2 54.997(19) . . ?
O4 K2 O3 74.46(9) . . ?
O4 K2 S2 143.07(7) . . ?
O3 K2 S2 94.52(6) . . ?
O4 K2 C2 128.59(9) . . ?
O3 K2 C2 116.82(9) . . ?
S2 K2 C2 88.03(6) . . ?
O4 K2 C1 111.48(8) . . ?
O3 K2 C1 136.79(9) . . ?
S2 K2 C1 100.70(6) . . ?
C2 K2 C1 25.83(8) . . ?
O4 K2 S1 96.94(7) . . ?
O3 K2 S1 166.17(7) . . ?
S2 K2 S1 85.93(3) . . ?
C2 K2 S1 77.00(6) . . ?
C1 K2 S1 56.20(6) . . ?
O4 K2 C3 116.10(9) . . ?
O3 K2 C3 94.74(8) . . ?
S2 K2 C3 99.63(6) . . ?
C2 K2 C3 24.06(8) . . ?
C1 K2 C3 43.07(8) . . ?
S1 K2 C3 98.81(6) . . ?
O4 K2 C52 22.73(8) . . ?
O3 K2 C52 69.03(10) . . ?
S2 K2 C52 120.38(7) . . ?
C2 K2 C52 151.20(9) . . ?
C1 K2 C52 131.06(9) . . ?
S1 K2 C52 98.81(8) . . ?
C3 K2 C52 137.10(9) . . ?
O4 K2 C6 88.19(8) . . ?
O3 K2 C6 125.54(8) . . ?
S2 K2 C6 124.94(5) . . ?
C2 K2 C6 42.88(8) . . ?
C1 K2 C6 24.26(7) . . ?
S1 K2 C6 63.76(6) . . ?
C3 K2 C6 47.71(8) . . ?
C52 K2 C6 109.44(8) . . ?
O4 K2 P2 107.27(6) . . ?
O3 K2 P2 85.35(6) . . ?
S2 K2 P2 35.90(2) . . ?
C2 K2 P2 122.99(6) . . ?
C1 K2 P2 128.48(6) . . ?
S1 K2 P2 87.00(3) . . ?
C3 K2 P2 134.99(6) . . ?
C52 K2 P2 84.71(7) . . ?
C6 K2 P2 148.69(6) . . ?
O4 K2 K1 129.23(7) . . ?
O3 K2 K1 137.43(6) . . ?
S2 K2 K1 44.19(2) . . ?
C2 K2 K1 78.25(6) . . ?
C1 K2 K1 73.51(6) . . ?
S1 K2 K1 41.78(2) . . ?
C3 K2 K1 101.25(6) . . ?
C52 K2 K1 117.72(7) . . ?
C6 K2 K1 93.30(5) . . ?
P2 K2 K1 55.730(19) . . ?
P1 S1 K1 83.26(4) . . ?
P1 S1 K2 92.48(4) . . ?
K1 S1 K2 94.37(3) . . ?
P2 S2 K2 82.78(4) . . ?
P2 S2 K1 93.02(4) . . ?
K2 S2 K1 94.46(3) . . ?
C1 P1 C10 102.52(13) . . ?
C1 P1 S1 100.66(9) . . ?
C10 P1 S1 114.14(10) . . ?
C1 P1 K1 124.83(9) . . ?
C10 P1 K1 132.64(10) . . ?
S1 P1 K1 61.31(3) . . ?
C19 P2 C28 103.21(14) . . ?
C19 P2 S2 100.88(9) . . ?
C28 P2 S2 113.55(11) . . ?
C19 P2 K2 121.09(9) . . ?
C28 P2 K2 135.69(10) . . ?
S2 P2 K2 61.31(3) . . ?
C41 O1 C37 110.6(3) . . ?
C41 O1 K1 136.3(2) . . ?
C37 O1 K1 109.8(2) . . ?
C46 O2 C42 110.6(3) . . ?
C46 O2 K1 119.6(2) . . ?
C42 O2 K1 117.6(2) . . ?
C47 O3 C51 111.2(3) . . ?
C47 O3 K2 115.0(2) . . ?
C51 O3 K2 128.2(2) . . ?
C56 O4 C52 111.0(3) . . ?
C56 O4 K2 120.4(2) . . ?
C52 O4 K2 111.1(2) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 P1 118.0(2) . . ?
C6 C1 P1 123.5(2) . . ?
C2 C1 K2 76.35(16) . . ?
C6 C1 K2 88.93(16) . . ?
P1 C1 K2 98.92(11) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 118.1(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 K2 88.49(17) . . ?
C1 C2 K2 77.82(16) . . ?
C7 C2 K2 102.47(18) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 K2 89.61(19) . . ?
C2 C3 K2 67.45(17) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
K2 C3 H3 113.9 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C8 121.4(3) . . ?
C5 C4 C8 121.0(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C9 118.4(3) . . ?
C1 C6 C9 121.8(3) . . ?
C5 C6 K2 87.88(18) . . ?
C1 C6 K2 66.81(15) . . ?
C9 C6 K2 114.90(19) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.5(3) . . ?
C15 C10 P1 127.4(2) . . ?
C11 C10 P1 114.8(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 C16 117.0(3) . . ?
C10 C11 C16 122.5(3) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 117.2(3) . . ?
C14 C13 C17 121.8(3) . . ?
C12 C13 C17 120.9(3) . . ?
C13 C14 C15 123.3(3) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C10 119.3(3) . . ?
C14 C15 C18 116.2(3) . . ?
C10 C15 C18 124.5(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.5(3) . . ?
C24 C19 P2 117.6(2) . . ?
C20 C19 P2 123.4(2) . . ?
C24 C19 K1 79.46(16) . . ?
C20 C19 K1 82.39(16) . . ?
P2 C19 K1 101.09(12) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C25 118.1(3) . . ?
C19 C20 C25 122.4(3) . . ?
C21 C20 K1 84.06(18) . . ?
C19 C20 K1 72.31(16) . . ?
C25 C20 K1 113.12(19) . . ?
C20 C21 C22 122.3(3) . . ?
C20 C21 K1 72.12(17) . . ?
C22 C21 K1 80.33(19) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
K1 C21 H21 119.5 . . ?
C23 C22 C21 117.5(3) . . ?
C23 C22 C26 120.6(3) . . ?
C21 C22 C26 121.9(3) . . ?
C23 C22 K1 73.76(18) . . ?
C21 C22 K1 76.35(19) . . ?
C26 C22 K1 120.3(2) . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 K1 71.63(17) . . ?
C22 C23 K1 82.81(19) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
K1 C23 H23 117.0 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 C27 116.6(3) . . ?
C19 C24 C27 123.3(3) . . ?
C23 C24 K1 84.12(18) . . ?
C19 C24 K1 74.90(16) . . ?
C27 C24 K1 111.75(19) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.6(3) . . ?
C33 C28 P2 127.1(2) . . ?
C29 C28 P2 114.8(2) . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 C34 117.2(3) . . ?
C28 C29 C34 122.4(3) . . ?
C31 C30 C29 122.2(3) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 117.4(3) . . ?
C30 C31 C35 121.1(3) . . ?
C32 C31 C35 121.5(3) . . ?
C31 C32 C33 122.9(3) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C28 119.4(3) . . ?
C32 C33 C36 115.8(3) . . ?
C28 C33 C36 124.8(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 C37 C38 112.1(3) . . ?
O1 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O1 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C39 110.3(3) . . ?
C37 C38 H38A 109.6 . . ?
C39 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C39 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 109.2(3) . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C41 C40 C39 110.5(3) . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
O1 C41 C40 112.0(3) . . ?
O1 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
O1 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
O2 C42 C43 111.5(3) . . ?
O2 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
O2 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 110.5(3) . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 C45 109.9(3) . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C44 110.4(3) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
O2 C46 C45 111.8(3) . . ?
O2 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
O2 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
O3 C47 C48 111.7(3) . . ?
O3 C47 H47A 109.3 . . ?
C48 C47 H47A 109.3 . . ?
O3 C47 H47B 109.3 . . ?
C48 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 110.2(4) . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 109.4(3) . . ?
C50 C49 H49A 109.8 . . ?
C48 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C49 111.1(3) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
O3 C51 C50 111.6(4) . . ?
O3 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
O3 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
O4 C52 C53 111.5(3) . . ?
O4 C52 K2 46.13(16) . . ?
C53 C52 K2 153.1(3) . . ?
O4 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
K2 C52 H52A 73.5 . . ?
O4 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
K2 C52 H52B 94.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 110.2(3) . . ?
C52 C53 H53A 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 C55 109.8(3) . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 110.3(3) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O4 C56 C55 111.6(3) . . ?
O4 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
O4 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?

_refine_diff_density_max         1.043
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BN170_5
_database_code_depnum_ccdc_archive 'CCDC 2184162'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 Na2 O4 P2 S2, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H92 Na2 O6 P2 S2'
_chemical_formula_weight         1081.37

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'
Na Na 0.0362 0.0249 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5510(17)
_cell_length_b                   10.5196(14)
_cell_length_c                   25.647(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.101(4)
_cell_angle_gamma                90
_cell_volume                     3058.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    30199
_cell_measurement_theta_min      1.618
_cell_measurement_theta_max      28.281

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.200
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6642
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30199
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7528
_reflns_number_gt                5694
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+4.5858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7528
_refine_ls_number_parameters     414
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1487
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

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
S1 S 0.46752(5) 0.56946(7) 0.42144(2) 0.03042(16) Uani 1 1 d . . . . .
P1 P 0.63466(5) 0.64934(6) 0.43393(2) 0.02480(15) Uani 1 1 d . . . . .
Na1 Na 0.50802(11) 0.33322(11) 0.47368(4) 0.0412(3) Uani 1 1 d . . . . .
O3 O 1.0013(3) 1.2198(4) 0.24531(14) 0.0948(11) Uani 1 1 d . . . . .
C1 C 0.7304(2) 0.5153(2) 0.42183(9) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.8091(2) 0.4638(2) 0.46592(9) 0.0267(5) Uani 1 1 d . . . . .
C3 C 0.8884(2) 0.3691(3) 0.45809(11) 0.0320(6) Uani 1 1 d . . . . .
H3 H 0.941537 0.336317 0.487991 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8922(2) 0.3212(3) 0.40817(12) 0.0365(6) Uani 1 1 d . . . . .
C5 C 0.8119(2) 0.3696(3) 0.36527(11) 0.0336(6) Uani 1 1 d . . . . .
H5 H 0.812149 0.336736 0.330792 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7314(2) 0.4643(2) 0.37099(9) 0.0276(5) Uani 1 1 d . . . . .
C7 C 0.8104(2) 0.5065(3) 0.52227(9) 0.0336(6) Uani 1 1 d . . . . .
H7A H 0.815133 0.599488 0.524109 0.050 Uiso 1 1 calc R U . . .
H7B H 0.879017 0.469770 0.545943 0.050 Uiso 1 1 calc R U . . .
H7C H 0.738043 0.478058 0.533300 0.050 Uiso 1 1 calc R U . . .
C8 C 0.9794(3) 0.2185(3) 0.40084(15) 0.0532(9) Uani 1 1 d . . . . .
H8A H 0.947917 0.135297 0.408193 0.080 Uiso 1 1 calc R U . . .
H8B H 1.054352 0.233354 0.425374 0.080 Uiso 1 1 calc R U . . .
H8C H 0.992358 0.220368 0.364191 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6462(2) 0.5075(3) 0.32178(10) 0.0364(6) Uani 1 1 d . . . . .
H9A H 0.566841 0.514780 0.329768 0.055 Uiso 1 1 calc R U . . .
H9B H 0.645387 0.445321 0.293258 0.055 Uiso 1 1 calc R U . . .
H9C H 0.671204 0.590373 0.310450 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6577(2) 0.7648(2) 0.38169(9) 0.0243(5) Uani 1 1 d . . . . .
C11 C 0.7748(2) 0.8110(2) 0.38735(10) 0.0279(5) Uani 1 1 d . . . . .
C12 C 0.8020(2) 0.9065(3) 0.35408(11) 0.0339(6) Uani 1 1 d . . . . .
H12 H 0.881434 0.934362 0.358087 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7169(3) 0.9624(3) 0.31529(11) 0.0351(6) Uani 1 1 d . . . . .
C14 C 0.6025(2) 0.9175(3) 0.31009(10) 0.0316(5) Uani 1 1 d . . . . .
H14 H 0.542898 0.954364 0.283692 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5705(2) 0.8208(2) 0.34177(9) 0.0284(5) Uani 1 1 d . . . . .
C16 C 0.8755(2) 0.7620(3) 0.42918(12) 0.0396(7) Uani 1 1 d . . . . .
H16A H 0.848501 0.751206 0.462871 0.059 Uiso 1 1 calc R U . . .
H16B H 0.940726 0.823096 0.433953 0.059 Uiso 1 1 calc R U . . .
H16C H 0.902401 0.680059 0.417801 0.059 Uiso 1 1 calc R U . . .
C17 C 0.7468(3) 1.0691(3) 0.28066(13) 0.0532(8) Uani 1 1 d . . . . .
H17A H 0.720034 1.046672 0.243188 0.080 Uiso 1 1 calc R U . . .
H17B H 0.832334 1.082440 0.287783 0.080 Uiso 1 1 calc R U . . .
H17C H 0.707333 1.147239 0.288567 0.080 Uiso 1 1 calc R U . . .
C18 C 0.4420(2) 0.7821(3) 0.32933(12) 0.0448(8) Uani 1 1 d . . . . .
H18A H 0.436050 0.691619 0.320051 0.067 Uiso 1 1 calc R U . . .
H18B H 0.400372 0.832418 0.299359 0.067 Uiso 1 1 calc R U . . .
H18C H 0.406410 0.797054 0.360512 0.067 Uiso 1 1 calc R U . . .
O1 O 0.3982(2) 0.2318(2) 0.39910(8) 0.0533(6) Uani 1 1 d D . . . .
C19A C 0.4726(5) 0.1912(6) 0.3634(2) 0.0531(11) Uani 0.767(10) 1 d D U P A 1
H19A H 0.497138 0.101710 0.370407 0.064 Uiso 0.767(10) 1 calc R U P A 1
H19B H 0.544097 0.245052 0.367487 0.064 Uiso 0.767(10) 1 calc R U P A 1
C20A C 0.4008(5) 0.2047(6) 0.3093(2) 0.0538(10) Uani 0.767(10) 1 d D U P A 1
H20A H 0.450888 0.228480 0.283585 0.065 Uiso 0.767(10) 1 calc R U P A 1
H20B H 0.359406 0.124235 0.297553 0.065 Uiso 0.767(10) 1 calc R U P A 1
C21A C 0.3161(5) 0.3058(6) 0.31387(17) 0.0539(10) Uani 0.767(10) 1 d D U P A 1
H21A H 0.243887 0.297730 0.286173 0.065 Uiso 0.767(10) 1 calc R U P A 1
H21B H 0.351180 0.390916 0.311347 0.065 Uiso 0.767(10) 1 calc R U P A 1
C22A C 0.2912(7) 0.2830(10) 0.3672(2) 0.0543(11) Uani 0.767(10) 1 d D U P A 1
H22A H 0.269032 0.363474 0.382746 0.065 Uiso 0.767(10) 1 calc R U P A 1
H22B H 0.225357 0.221881 0.365348 0.065 Uiso 0.767(10) 1 calc R U P A 1
C19B C 0.4376(19) 0.152(2) 0.3621(7) 0.077(5) Uani 0.233(10) 1 d D U P A 2
H19C H 0.435149 0.062020 0.373686 0.093 Uiso 0.233(10) 1 calc R U P A 2
H19D H 0.520228 0.172786 0.360298 0.093 Uiso 0.233(10) 1 calc R U P A 2
C20B C 0.3622(18) 0.167(2) 0.3093(8) 0.078(5) Uani 0.233(10) 1 d D U P A 2
H20C H 0.401999 0.218612 0.285602 0.094 Uiso 0.233(10) 1 calc R U P A 2
H20D H 0.339517 0.084006 0.292398 0.094 Uiso 0.233(10) 1 calc R U P A 2
C21B C 0.2644(17) 0.231(2) 0.3212(7) 0.077(5) Uani 0.233(10) 1 d D U P A 2
H21C H 0.197199 0.171213 0.318148 0.093 Uiso 0.233(10) 1 calc R U P A 2
H21D H 0.241199 0.300457 0.295239 0.093 Uiso 0.233(10) 1 calc R U P A 2
C22B C 0.291(2) 0.285(4) 0.3757(8) 0.073(5) Uani 0.233(10) 1 d D U P A 2
H22C H 0.296787 0.378485 0.374590 0.088 Uiso 0.233(10) 1 calc R U P A 2
H22D H 0.228830 0.261329 0.395716 0.088 Uiso 0.233(10) 1 calc R U P A 2
O2A O 0.6159(7) 0.1462(8) 0.4882(3) 0.0540(19) Uani 0.723(7) 1 d D . P B 1
C23A C 0.7020(4) 0.0921(6) 0.4611(2) 0.0497(14) Uani 0.723(7) 1 d D U P B 1
H23A H 0.726487 0.155410 0.436824 0.060 Uiso 0.723(7) 1 calc R U P B 1
H23B H 0.668756 0.017271 0.440062 0.060 Uiso 0.723(7) 1 calc R U P B 1
C24A C 0.8057(5) 0.0535(7) 0.5031(3) 0.0740(18) Uani 0.723(7) 1 d D U P B 1
H24A H 0.844301 -0.023285 0.492065 0.089 Uiso 0.723(7) 1 calc R U P B 1
H24B H 0.864503 0.122932 0.510227 0.089 Uiso 0.723(7) 1 calc R U P B 1
C25A C 0.7556(10) 0.0278(11) 0.5494(4) 0.094(3) Uani 0.723(7) 1 d D U P B 1
H25A H 0.806924 0.062538 0.581651 0.113 Uiso 0.723(7) 1 calc R U P B 1
H25B H 0.747505 -0.065023 0.554107 0.113 Uiso 0.723(7) 1 calc R U P B 1
C26A C 0.6359(7) 0.0910(7) 0.5405(2) 0.083(2) Uani 0.723(7) 1 d D U P B 1
H26A H 0.573849 0.027645 0.543088 0.100 Uiso 0.723(7) 1 calc R U P B 1
H26B H 0.634203 0.157692 0.567564 0.100 Uiso 0.723(7) 1 calc R U P B 1
O2B O 0.6497(16) 0.1691(19) 0.4956(7) 0.043(4) Uani 0.277(7) 1 d D . P B 2
C23B C 0.6658(19) 0.0495(15) 0.4714(7) 0.067(5) Uani 0.277(7) 1 d D U P B 2
H23C H 0.698090 0.061613 0.438691 0.080 Uiso 0.277(7) 1 calc R U P B 2
H23D H 0.590255 0.002675 0.462380 0.080 Uiso 0.277(7) 1 calc R U P B 2
C24B C 0.7535(15) -0.0214(14) 0.5137(5) 0.060(4) Uani 0.277(7) 1 d D U P B 2
H24C H 0.731214 -0.111963 0.515210 0.072 Uiso 0.277(7) 1 calc R U P B 2
H24D H 0.834315 -0.016078 0.506176 0.072 Uiso 0.277(7) 1 calc R U P B 2
C25B C 0.746(2) 0.0460(16) 0.5651(6) 0.058(4) Uani 0.277(7) 1 d D U P B 2
H25C H 0.675772 0.019578 0.579203 0.069 Uiso 0.277(7) 1 calc R U P B 2
H25D H 0.818024 0.033092 0.592572 0.069 Uiso 0.277(7) 1 calc R U P B 2
C26B C 0.7360(12) 0.1776(12) 0.5452(5) 0.054(3) Uani 0.277(7) 1 d D U P B 2
H26C H 0.708030 0.235027 0.570698 0.065 Uiso 0.277(7) 1 calc R U P B 2
H26D H 0.812794 0.208904 0.538664 0.065 Uiso 0.277(7) 1 calc R U P B 2
C27 C 0.9106(5) 1.2726(5) 0.2054(2) 0.0799(13) Uani 1 1 d . . . . .
H27A H 0.938063 1.352931 0.191742 0.096 Uiso 1 1 calc R U . . .
H27B H 0.839611 1.290903 0.220406 0.096 Uiso 1 1 calc R U . . .
C28 C 0.8824(4) 1.1779(5) 0.16177(19) 0.0787(13) Uani 1 1 d . . . . .
H28A H 0.798282 1.152874 0.156267 0.094 Uiso 1 1 calc R U . . .
H28B H 0.898700 1.213240 0.128154 0.094 Uiso 1 1 calc R U . . .
C29 C 0.9598(4) 1.0672(5) 0.17916(19) 0.0774(13) Uani 1 1 d . . . . .
H29A H 0.917161 1.000721 0.195292 0.093 Uiso 1 1 calc R U . . .
H29B H 0.990299 1.029901 0.149036 0.093 Uiso 1 1 calc R U . . .
C30 C 1.0561(4) 1.1228(5) 0.2189(2) 0.0810(13) Uani 1 1 d . . . . .
H30A H 1.092985 1.057337 0.244487 0.097 Uiso 1 1 calc R U . . .
H30B H 1.117400 1.159954 0.201311 0.097 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 P1 2.0732(9) . ?
S1 Na1 2.8193(13) . ?
S1 Na1 2.8410(13) 3_666 ?
P1 C1 1.854(3) . ?
P1 C10 1.865(2) . ?
P1 Na1 3.1414(13) 3_666 ?
Na1 O2A 2.321(8) . ?
Na1 O1 2.339(3) . ?
Na1 O2B 2.371(18) . ?
Na1 Na1 3.777(2) 3_666 ?
O3 C27 1.429(6) . ?
O3 C30 1.437(6) . ?
C1 C6 1.412(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.511(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 C8 1.513(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.513(3) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.417(3) . ?
C10 C15 1.419(3) . ?
C11 C12 1.393(4) . ?
C11 C16 1.513(3) . ?
C12 C13 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(4) . ?
C13 C17 1.511(4) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.513(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C22B 1.384(15) . ?
O1 C19B 1.409(13) . ?
O1 C19A 1.437(5) . ?
O1 C22A 1.449(5) . ?
C19A C20A 1.479(6) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.465(6) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.470(8) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C19B C20B 1.472(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.397(16) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.485(16) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
O2A C23A 1.436(8) . ?
O2A C26A 1.437(9) . ?
C23A C24A 1.504(7) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.444(10) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.512(10) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
O2B C23B 1.431(15) . ?
O2B C26B 1.459(14) . ?
C23B C24B 1.528(14) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.515(15) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.473(16) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27 C28 1.487(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.483(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.477(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
P1 S1 Na1 102.68(4) . . ?
P1 S1 Na1 77.74(4) . 3_666 ?
Na1 S1 Na1 83.72(4) . 3_666 ?
C1 P1 C10 101.68(11) . . ?
C1 P1 S1 103.51(8) . . ?
C10 P1 S1 114.24(8) . . ?
C1 P1 Na1 125.95(8) . 3_666 ?
C10 P1 Na1 132.22(8) . 3_666 ?
S1 P1 Na1 62.10(3) . 3_666 ?
O2A Na1 O1 86.26(18) . . ?
O1 Na1 O2B 95.9(3) . . ?
O2A Na1 S1 149.2(2) . . ?
O1 Na1 S1 89.96(7) . . ?
O2B Na1 S1 143.0(6) . . ?
O2A Na1 S1 101.58(18) . 3_666 ?
O1 Na1 S1 151.40(8) . 3_666 ?
S1 Na1 S1 96.28(4) . 3_666 ?
O2A Na1 P1 105.8(2) . 3_666 ?
O1 Na1 P1 111.26(8) . 3_666 ?
S1 Na1 P1 104.11(4) . 3_666 ?
S1 Na1 P1 40.16(2) 3_666 3_666 ?
O2A Na1 Na1 142.37(18) . 3_666 ?
O1 Na1 Na1 131.29(8) . 3_666 ?
O2B Na1 Na1 132.1(3) . 3_666 ?
S1 Na1 Na1 48.39(3) . 3_666 ?
S1 Na1 Na1 47.90(3) 3_666 3_666 ?
P1 Na1 Na1 66.87(3) 3_666 3_666 ?
C27 O3 C30 105.4(3) . . ?
C6 C1 C2 118.3(2) . . ?
C6 C1 P1 123.71(17) . . ?
C2 C1 P1 118.00(18) . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 C7 117.7(2) . . ?
C1 C2 C7 122.5(2) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C8 121.0(3) . . ?
C5 C4 C8 121.4(3) . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C9 117.9(2) . . ?
C1 C6 C9 122.4(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.5(2) . . ?
C11 C10 P1 114.52(17) . . ?
C15 C10 P1 127.50(19) . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 C16 116.5(2) . . ?
C10 C11 C16 122.9(2) . . ?
C13 C12 C11 122.2(2) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 117.1(2) . . ?
C14 C13 C17 121.2(3) . . ?
C12 C13 C17 121.7(3) . . ?
C13 C14 C15 123.2(2) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 C18 115.6(2) . . ?
C10 C15 C18 124.9(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22B O1 C19B 109.1(9) . . ?
C19A O1 C22A 107.5(4) . . ?
C22B O1 Na1 118.0(10) . . ?
C19B O1 Na1 129.0(8) . . ?
C19A O1 Na1 111.1(3) . . ?
C22A O1 Na1 124.2(4) . . ?
O1 C19A C20A 105.9(4) . . ?
O1 C19A H19A 110.6 . . ?
C20A C19A H19A 110.6 . . ?
O1 C19A H19B 110.6 . . ?
C20A C19A H19B 110.6 . . ?
H19A C19A H19B 108.7 . . ?
C21A C20A C19A 104.9(4) . . ?
C21A C20A H20A 110.8 . . ?
C19A C20A H20A 110.8 . . ?
C21A C20A H20B 110.8 . . ?
C19A C20A H20B 110.8 . . ?
H20A C20A H20B 108.8 . . ?
C20A C21A C22A 102.1(4) . . ?
C20A C21A H21A 111.3 . . ?
C22A C21A H21A 111.4 . . ?
C20A C21A H21B 111.3 . . ?
C22A C21A H21B 111.3 . . ?
H21A C21A H21B 109.2 . . ?
O1 C22A C21A 106.7(5) . . ?
O1 C22A H22A 110.4 . . ?
C21A C22A H22A 110.4 . . ?
O1 C22A H22B 110.4 . . ?
C21A C22A H22B 110.4 . . ?
H22A C22A H22B 108.6 . . ?
O1 C19B C20B 110.0(12) . . ?
O1 C19B H19C 109.7 . . ?
C20B C19B H19C 109.7 . . ?
O1 C19B H19D 109.7 . . ?
C20B C19B H19D 109.7 . . ?
H19C C19B H19D 108.2 . . ?
C21B C20B C19B 102.3(13) . . ?
C21B C20B H20C 111.3 . . ?
C19B C20B H20C 111.3 . . ?
C21B C20B H20D 111.3 . . ?
C19B C20B H20D 111.3 . . ?
H20C C20B H20D 109.2 . . ?
C20B C21B C22B 111.0(13) . . ?
C20B C21B H21C 109.4 . . ?
C22B C21B H21C 109.4 . . ?
C20B C21B H21D 109.4 . . ?
C22B C21B H21D 109.5 . . ?
H21C C21B H21D 108.0 . . ?
O1 C22B C21B 105.1(12) . . ?
O1 C22B H22C 110.7 . . ?
C21B C22B H22C 110.7 . . ?
O1 C22B H22D 110.8 . . ?
C21B C22B H22D 110.7 . . ?
H22C C22B H22D 108.8 . . ?
C23A O2A C26A 106.8(6) . . ?
C23A O2A Na1 131.2(6) . . ?
C26A O2A Na1 118.5(5) . . ?
O2A C23A C24A 106.9(5) . . ?
O2A C23A H23A 110.3 . . ?
C24A C23A H23A 110.3 . . ?
O2A C23A H23B 110.3 . . ?
C24A C23A H23B 110.3 . . ?
H23A C23A H23B 108.6 . . ?
C25A C24A C23A 104.4(6) . . ?
C25A C24A H24A 110.9 . . ?
C23A C24A H24A 110.9 . . ?
C25A C24A H24B 110.9 . . ?
C23A C24A H24B 110.9 . . ?
H24A C24A H24B 108.9 . . ?
C24A C25A C26A 107.0(6) . . ?
C24A C25A H25A 110.3 . . ?
C26A C25A H25A 110.3 . . ?
C24A C25A H25B 110.3 . . ?
C26A C25A H25B 110.3 . . ?
H25A C25A H25B 108.6 . . ?
O2A C26A C25A 107.3(6) . . ?
O2A C26A H26A 110.3 . . ?
C25A C26A H26A 110.3 . . ?
O2A C26A H26B 110.3 . . ?
C25A C26A H26B 110.3 . . ?
H26A C26A H26B 108.5 . . ?
C23B O2B C26B 107.9(14) . . ?
C23B O2B Na1 132.7(10) . . ?
C26B O2B Na1 119.1(11) . . ?
O2B C23B C24B 104.2(13) . . ?
O2B C23B H23C 110.9 . . ?
C24B C23B H23C 110.9 . . ?
O2B C23B H23D 110.9 . . ?
C24B C23B H23D 110.9 . . ?
H23C C23B H23D 108.9 . . ?
C25B C24B C23B 104.4(13) . . ?
C25B C24B H24C 110.9 . . ?
C23B C24B H24C 110.9 . . ?
C25B C24B H24D 110.9 . . ?
C23B C24B H24D 110.9 . . ?
H24C C24B H24D 108.9 . . ?
C26B C25B C24B 98.7(12) . . ?
C26B C25B H25C 112.0 . . ?
C24B C25B H25C 112.0 . . ?
C26B C25B H25D 112.0 . . ?
C24B C25B H25D 112.0 . . ?
H25C C25B H25D 109.7 . . ?
O2B C26B C25B 103.9(15) . . ?
O2B C26B H26C 111.0 . . ?
C25B C26B H26C 111.0 . . ?
O2B C26B H26D 111.0 . . ?
C25B C26B H26D 111.0 . . ?
H26C C26B H26D 109.0 . . ?
O3 C27 C28 107.6(4) . . ?
O3 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
O3 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C29 C28 C27 105.5(4) . . ?
C29 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
C29 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 C28 103.1(4) . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
O3 C30 C29 105.4(4) . . ?
O3 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
O3 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?

_refine_diff_density_max         1.567
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.068

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FO6257_Haerling
_database_code_depnum_ccdc_archive 'CCDC 2184163'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H76 N4 Na2 O2 P2'
_chemical_formula_sum            'C48 H76 N4 Na2 O2 P2'
_chemical_formula_weight         849.04

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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'

_cell_length_a                   12.5768(3)
_cell_length_b                   15.2815(4)
_cell_length_c                   13.3242(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.363(2)
_cell_angle_gamma                90
_cell_volume                     2558.63(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    17389
_cell_measurement_theta_min      2.029
_cell_measurement_theta_max      27.427

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17389
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         27.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5815
_reflns_number_gt                4881
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0802P)²+1.7917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5815
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.61802(4) 0.48936(3) 0.70385(4) 0.03131(15) Uani 1 1 d . . . . .
Na1 Na 0.50052(7) 0.60238(6) 0.48315(7) 0.0421(2) Uani 1 1 d . . . . .
O1 O 0.57922(12) 0.51454(10) 0.59462(11) 0.0393(4) Uani 1 1 d . . . . .
N1 N 0.56450(18) 0.73887(14) 0.39235(16) 0.0518(5) Uani 1 1 d . . . . .
N2 N 0.38212(16) 0.72221(14) 0.53852(16) 0.0489(5) Uani 1 1 d . . . . .
C1 C 0.76624(15) 0.49778(12) 0.71582(14) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.83453(16) 0.50999(13) 0.63491(15) 0.0330(4) Uani 1 1 d . . . . .
C3 C 0.94447(17) 0.50685(14) 0.65282(16) 0.0367(4) Uani 1 1 d . . . . .
H3A H 0.989024 0.516106 0.597938 0.044 Uiso 1 1 calc R U . . .
C4 C 0.99203(17) 0.49085(14) 0.74693(17) 0.0372(4) Uani 1 1 d . . . . .
C5 C 0.92439(16) 0.47647(14) 0.82547(16) 0.0350(4) Uani 1 1 d . . . . .
H5A H 0.954448 0.464165 0.890523 0.042 Uiso 1 1 calc R U . . .
C6 C 0.81415(16) 0.47957(12) 0.81164(15) 0.0309(4) Uani 1 1 d . . . . .
C7 C 0.79503(19) 0.52929(18) 0.52811(16) 0.0455(5) Uani 1 1 d . . . . .
H7A H 0.851056 0.515317 0.481706 0.068 Uiso 1 1 calc R U . . .
H7B H 0.776543 0.591421 0.522039 0.068 Uiso 1 1 calc R U . . .
H7C H 0.731964 0.493618 0.511590 0.068 Uiso 1 1 calc R U . . .
C8 C 1.11195(18) 0.48891(18) 0.7628(2) 0.0503(6) Uani 1 1 d . . . . .
H8A H 1.142809 0.540101 0.730594 0.075 Uiso 1 1 calc R U . . .
H8B H 1.140026 0.435427 0.733119 0.075 Uiso 1 1 calc R U . . .
H8C H 1.130610 0.489937 0.834921 0.075 Uiso 1 1 calc R U . . .
C9 C 0.74748(17) 0.46261(16) 0.90179(15) 0.0398(5) Uani 1 1 d . . . . .
H9A H 0.792852 0.439135 0.956974 0.060 Uiso 1 1 calc R U . . .
H9B H 0.691466 0.420217 0.883657 0.060 Uiso 1 1 calc R U . . .
H9C H 0.715019 0.517519 0.923030 0.060 Uiso 1 1 calc R U . . .
C10 C 0.57946(15) 0.58466(13) 0.78280(14) 0.0313(4) Uani 1 1 d . . . . .
C11 C 0.62256(15) 0.66990(14) 0.77664(14) 0.0329(4) Uani 1 1 d . . . . .
C12 C 0.58749(17) 0.73652(15) 0.83890(16) 0.0386(5) Uani 1 1 d . . . . .
H12A H 0.617179 0.793402 0.833494 0.046 Uiso 1 1 calc R U . . .
C13 C 0.51033(18) 0.72173(16) 0.90853(17) 0.0433(5) Uani 1 1 d . . . . .
C14 C 0.46483(17) 0.63953(17) 0.91141(17) 0.0431(5) Uani 1 1 d . . . . .
H14A H 0.409909 0.629180 0.956810 0.052 Uiso 1 1 calc R U . . .
C15 C 0.49679(16) 0.57080(15) 0.84972(15) 0.0367(4) Uani 1 1 d . . . . .
C16 C 0.70490(17) 0.69381(15) 0.70168(16) 0.0396(5) Uani 1 1 d . . . . .
H16A H 0.709306 0.757634 0.696040 0.059 Uiso 1 1 calc R U . . .
H16B H 0.684377 0.668797 0.635977 0.059 Uiso 1 1 calc R U . . .
H16C H 0.774356 0.670477 0.724454 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4767(2) 0.7946(2) 0.9782(2) 0.0629(8) Uani 1 1 d . . . . .
H17A H 0.424541 0.771947 1.024261 0.094 Uiso 1 1 calc R U . . .
H17B H 0.444762 0.842458 0.938316 0.094 Uiso 1 1 calc R U . . .
H17C H 0.539146 0.816440 1.016902 0.094 Uiso 1 1 calc R U . . .
C18 C 0.43866(19) 0.48460(17) 0.8565(2) 0.0493(6) Uani 1 1 d . . . . .
H18A H 0.384611 0.488936 0.907172 0.074 Uiso 1 1 calc R U . . .
H18B H 0.489461 0.438285 0.875571 0.074 Uiso 1 1 calc R U . . .
H18C H 0.404221 0.470685 0.791121 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6794(2) 0.7546(2) 0.4016(3) 0.0691(8) Uani 1 1 d . . . . .
H19A H 0.696058 0.810258 0.369192 0.104 Uiso 1 1 calc R U . . .
H19B H 0.717046 0.706970 0.368962 0.104 Uiso 1 1 calc R U . . .
H19C H 0.701992 0.757187 0.472814 0.104 Uiso 1 1 calc R U . . .
C20 C 0.5304(3) 0.7383(2) 0.2861(2) 0.0807(11) Uani 1 1 d . . . . .
H20A H 0.543169 0.795998 0.256806 0.121 Uiso 1 1 calc R U . . .
H20B H 0.454355 0.724495 0.279518 0.121 Uiso 1 1 calc R U . . .
H20C H 0.570912 0.693986 0.250621 0.121 Uiso 1 1 calc R U . . .
C21 C 0.5123(3) 0.81031(19) 0.4456(3) 0.0670(8) Uani 1 1 d . . . . .
H21A H 0.516771 0.864161 0.404665 0.080 Uiso 1 1 calc R U . . .
H21B H 0.552758 0.820992 0.509717 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3984(3) 0.7954(2) 0.4682(3) 0.0737(9) Uani 1 1 d . . . . .
H22A H 0.369426 0.849656 0.497233 0.088 Uiso 1 1 calc R U . . .
H22B H 0.357589 0.783469 0.404526 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4040(3) 0.7502(2) 0.6423(2) 0.0739(9) Uani 1 1 d . . . . .
H23A H 0.352484 0.795162 0.660104 0.111 Uiso 1 1 calc R U . . .
H23B H 0.476139 0.774297 0.649017 0.111 Uiso 1 1 calc R U . . .
H23C H 0.397976 0.699903 0.687349 0.111 Uiso 1 1 calc R U . . .
C24 C 0.2705(3) 0.6960(3) 0.5285(3) 0.0925(12) Uani 1 1 d . . . . .
H24A H 0.225157 0.745525 0.545659 0.139 Uiso 1 1 calc R U . . .
H24B H 0.257784 0.647106 0.574092 0.139 Uiso 1 1 calc R U . . .
H24C H 0.253640 0.677814 0.459170 0.139 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 1.5639(15) . ?
P1 C1 1.8688(19) . ?
P1 C10 1.872(2) . ?
P1 Na1 3.1765(10) 3_666 ?
Na1 O1 2.2060(17) . ?
Na1 O1 2.2774(17) 3_666 ?
Na1 N2 2.491(2) . ?
Na1 N1 2.558(2) . ?
Na1 Na1 3.1614(18) 3_666 ?
N1 C20 1.463(4) . ?
N1 C19 1.465(4) . ?
N1 C21 1.471(4) . ?
N2 C24 1.461(4) . ?
N2 C23 1.463(4) . ?
N2 C22 1.479(4) . ?
C1 C6 1.417(3) . ?
C1 C2 1.418(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.517(3) . ?
C3 C4 1.389(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C8 1.515(3) . ?
C5 C6 1.392(3) . ?
C5 H5A 0.9500 . ?
C6 C9 1.515(3) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.413(3) . ?
C10 C11 1.415(3) . ?
C11 C12 1.396(3) . ?
C11 C16 1.513(3) . ?
C12 C13 1.388(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(4) . ?
C13 C17 1.521(3) . ?
C14 C15 1.403(3) . ?
C14 H14A 0.9500 . ?
C15 C18 1.511(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.493(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 P1 C1 109.53(8) . . ?
O1 P1 C10 104.68(9) . . ?
C1 P1 C10 100.32(8) . . ?
O1 P1 Na1 42.30(6) . 3_666 ?
C1 P1 Na1 122.11(6) . 3_666 ?
C10 P1 Na1 131.30(6) . 3_666 ?
O1 Na1 O1 90.34(6) . 3_666 ?
O1 Na1 N2 120.33(7) . . ?
O1 Na1 N2 117.00(7) 3_666 . ?
O1 Na1 N1 132.34(7) . . ?
O1 Na1 N1 124.46(7) 3_666 . ?
N2 Na1 N1 75.18(8) . . ?
O1 Na1 Na1 46.09(4) . 3_666 ?
O1 Na1 Na1 44.25(4) 3_666 3_666 ?
N2 Na1 Na1 132.80(7) . 3_666 ?
N1 Na1 Na1 151.36(8) . 3_666 ?
O1 Na1 P1 116.27(5) . 3_666 ?
O1 Na1 P1 27.52(4) 3_666 3_666 ?
N2 Na1 P1 106.85(5) . 3_666 ?
N1 Na1 P1 97.79(6) . 3_666 ?
Na1 Na1 P1 70.73(3) 3_666 3_666 ?
P1 O1 Na1 152.93(10) . . ?
P1 O1 Na1 110.18(9) . 3_666 ?
Na1 O1 Na1 89.66(6) . 3_666 ?
C20 N1 C19 109.3(3) . . ?
C20 N1 C21 110.6(3) . . ?
C19 N1 C21 107.2(2) . . ?
C20 N1 Na1 111.57(17) . . ?
C19 N1 Na1 115.00(17) . . ?
C21 N1 Na1 102.81(16) . . ?
C24 N2 C23 108.0(3) . . ?
C24 N2 C22 107.9(3) . . ?
C23 N2 C22 110.6(3) . . ?
C24 N2 Na1 110.8(2) . . ?
C23 N2 Na1 113.80(17) . . ?
C22 N2 Na1 105.58(18) . . ?
C6 C1 C2 117.55(17) . . ?
C6 C1 P1 116.68(14) . . ?
C2 C1 P1 125.27(15) . . ?
C3 C2 C1 119.53(18) . . ?
C3 C2 C7 116.83(18) . . ?
C1 C2 C7 123.61(18) . . ?
C4 C3 C2 123.22(19) . . ?
C4 C3 H3A 118.4 . . ?
C2 C3 H3A 118.4 . . ?
C3 C4 C5 116.90(19) . . ?
C3 C4 C8 121.3(2) . . ?
C5 C4 C8 121.8(2) . . ?
C6 C5 C4 122.08(19) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 120.68(18) . . ?
C5 C6 C9 118.03(18) . . ?
C1 C6 C9 121.29(17) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.93(19) . . ?
C15 C10 P1 116.89(16) . . ?
C11 C10 P1 125.09(15) . . ?
C12 C11 C10 120.38(19) . . ?
C12 C11 C16 117.25(19) . . ?
C10 C11 C16 122.35(18) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C14 C13 C12 117.9(2) . . ?
C14 C13 C17 121.5(2) . . ?
C12 C13 C17 120.5(2) . . ?
C13 C14 C15 122.4(2) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 C18 117.8(2) . . ?
C10 C15 C18 122.6(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 115.8(3) . . ?
N1 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
N1 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
N2 C22 C21 113.7(2) . . ?
N2 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
N2 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BN127_4
_database_code_depnum_ccdc_archive 'CCDC 2184161'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 Li2 O4 P2 S2'
_chemical_formula_sum            'C52 H76 Li2 O4 P2 S2'
_chemical_formula_weight         905.06

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'
Li Li -0.0003 0.0001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7520(10)
_cell_length_b                   13.3652(17)
_cell_length_c                   22.037(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.393(4)
_cell_angle_gamma                90
_cell_volume                     2566.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    35232
_cell_measurement_theta_min      1.784
_cell_measurement_theta_max      31.722

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35232
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         31.722
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7834
_reflns_number_gt                6202
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+1.0707P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7834
_refine_ls_number_parameters     305
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
S1 S 0.56106(4) 0.63047(2) 0.52680(2) 0.01863(7) Uani 1 1 d . . . . .
P1 P 0.72567(4) 0.65397(2) 0.59949(2) 0.01568(7) Uani 1 1 d . . . . .
Li1 Li 0.6388(3) 0.49759(17) 0.45898(10) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.66897(12) 0.55616(7) 0.38116(4) 0.0257(2) Uani 1 1 d . . . . .
O2 O 0.82504(10) 0.42057(7) 0.47806(4) 0.02070(18) Uani 1 1 d D . . . .
C1 C 0.80535(14) 0.78345(9) 0.60222(6) 0.0166(2) Uani 1 1 d . . . . .
C2 C 0.92127(14) 0.79678(9) 0.65103(6) 0.0179(2) Uani 1 1 d . . . . .
C3 C 1.00401(15) 0.88574(10) 0.65671(6) 0.0223(3) Uani 1 1 d . . . . .
H3 H 1.079977 0.893460 0.690112 0.027 Uiso 1 1 calc R U . . .
C4 C 0.97940(16) 0.96343(10) 0.61532(7) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.86826(16) 0.94936(10) 0.56709(6) 0.0240(3) Uani 1 1 d . . . . .
H5 H 0.850477 1.001518 0.537994 0.029 Uiso 1 1 calc R U . . .
C6 C 0.78101(15) 0.86190(9) 0.55926(6) 0.0213(2) Uani 1 1 d . . . . .
C7 C 0.96405(15) 0.71670(10) 0.69779(6) 0.0216(2) Uani 1 1 d . . . . .
H7A H 0.877772 0.705036 0.722205 0.032 Uiso 1 1 calc R U . . .
H7B H 1.053827 0.738401 0.724468 0.032 Uiso 1 1 calc R U . . .
H7C H 0.988346 0.654616 0.677065 0.032 Uiso 1 1 calc R U . . .
C8 C 1.06989(19) 1.05929(11) 0.62329(8) 0.0368(4) Uani 1 1 d . . . . .
H8A H 1.025859 1.101561 0.653545 0.055 Uiso 1 1 calc R U . . .
H8B H 1.065709 1.094798 0.584260 0.055 Uiso 1 1 calc R U . . .
H8C H 1.176899 1.043825 0.637250 0.055 Uiso 1 1 calc R U . . .
C9 C 0.66601(19) 0.85933(11) 0.50378(7) 0.0340(3) Uani 1 1 d . . . . .
H9A H 0.693573 0.806033 0.476279 0.051 Uiso 1 1 calc R U . . .
H9B H 0.666395 0.923828 0.482636 0.051 Uiso 1 1 calc R U . . .
H9C H 0.563390 0.846473 0.516394 0.051 Uiso 1 1 calc R U . . .
C10 C 0.60976(14) 0.65322(9) 0.66617(5) 0.0164(2) Uani 1 1 d . . . . .
C11 C 0.62866(14) 0.56940(9) 0.70511(6) 0.0194(2) Uani 1 1 d . . . . .
C12 C 0.54534(16) 0.56273(10) 0.75595(6) 0.0246(3) Uani 1 1 d . . . . .
H12 H 0.560280 0.506336 0.782073 0.029 Uiso 1 1 calc R U . . .
C13 C 0.44142(17) 0.63589(11) 0.76951(6) 0.0272(3) Uani 1 1 d . . . . .
C14 C 0.42127(15) 0.71674(10) 0.73043(6) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.349142 0.766913 0.738659 0.029 Uiso 1 1 calc R U . . .
C15 C 0.50311(14) 0.72748(9) 0.67921(6) 0.0183(2) Uani 1 1 d . . . . .
C16 C 0.73503(16) 0.48474(10) 0.69298(7) 0.0268(3) Uani 1 1 d . . . . .
H16A H 0.707500 0.458208 0.651945 0.040 Uiso 1 1 calc R U . . .
H16B H 0.725871 0.431605 0.723064 0.040 Uiso 1 1 calc R U . . .
H16C H 0.840992 0.509286 0.696020 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3514(2) 0.62614(14) 0.82459(8) 0.0432(4) Uani 1 1 d . . . . .
H17A H 0.285927 0.685126 0.827424 0.065 Uiso 1 1 calc R U . . .
H17B H 0.422649 0.621038 0.861521 0.065 Uiso 1 1 calc R U . . .
H17C H 0.287313 0.565945 0.820498 0.065 Uiso 1 1 calc R U . . .
C18 C 0.47158(15) 0.81785(9) 0.63950(6) 0.0228(3) Uani 1 1 d . . . . .
H18A H 0.554151 0.866815 0.648047 0.034 Uiso 1 1 calc R U . . .
H18B H 0.373607 0.847783 0.647981 0.034 Uiso 1 1 calc R U . . .
H18C H 0.466419 0.797918 0.596560 0.034 Uiso 1 1 calc R U . . .
C19 C 0.61813(19) 0.65397(11) 0.36190(7) 0.0310(3) Uani 1 1 d . . . . .
H19A H 0.594250 0.694945 0.397228 0.037 Uiso 1 1 calc R U . . .
H19B H 0.525368 0.649796 0.332619 0.037 Uiso 1 1 calc R U . . .
C20 C 0.75028(18) 0.69813(11) 0.33207(9) 0.0377(4) Uani 1 1 d . . . . .
H20A H 0.830872 0.723978 0.362598 0.045 Uiso 1 1 calc R U . . .
H20B H 0.716088 0.752369 0.303353 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8051(3) 0.60763(14) 0.29903(10) 0.0530(6) Uani 1 1 d . . . . .
H21A H 0.914715 0.614309 0.292011 0.064 Uiso 1 1 calc R U . . .
H21B H 0.743864 0.598030 0.259350 0.064 Uiso 1 1 calc R U . . .
C22 C 0.78115(16) 0.52174(10) 0.34205(6) 0.0244(3) Uani 1 1 d . . . . .
H22A H 0.743151 0.461780 0.318949 0.029 Uiso 1 1 calc R U . . .
H22B H 0.878549 0.504564 0.366332 0.029 Uiso 1 1 calc R U . . .
C23 C 0.83868(17) 0.32613(10) 0.44747(6) 0.0257(3) Uani 1 1 d . . . . .
H23A H 0.935698 0.323340 0.427767 0.031 Uiso 0.825(5) 1 calc R U P A 1
H23B H 0.751801 0.316562 0.415862 0.031 Uiso 0.825(5) 1 calc R U P A 1
H23C H 0.935698 0.323340 0.427767 0.031 Uiso 0.175(5) 1 calc R U P A 2
H23D H 0.751801 0.316562 0.415862 0.031 Uiso 0.175(5) 1 calc R U P A 2
C24A C 0.83702(19) 0.24577(11) 0.49661(7) 0.0338(3) Uani 0.825(5) 1 d D . P A 1
H24A H 0.928930 0.202500 0.497062 0.041 Uiso 0.825(5) 1 calc R U P A 1
H24B H 0.744039 0.203560 0.489823 0.041 Uiso 0.825(5) 1 calc R U P A 1
C25A C 0.8371(3) 0.30565(14) 0.55735(8) 0.0284(5) Uani 0.825(5) 1 d D . P A 1
H25A H 0.732415 0.311538 0.570511 0.034 Uiso 0.825(5) 1 calc R U P A 1
H25B H 0.905571 0.274474 0.590371 0.034 Uiso 0.825(5) 1 calc R U P A 1
C26A C 0.8983(3) 0.4067(2) 0.53884(14) 0.0244(6) Uani 0.825(5) 1 d D . P A 1
H26A H 0.869206 0.460378 0.566482 0.029 Uiso 0.825(5) 1 calc R U P A 1
H26B H 1.011411 0.405376 0.538889 0.029 Uiso 0.825(5) 1 calc R U P A 1
C24B C 0.83702(19) 0.24577(11) 0.49661(7) 0.0338(3) Uani 0.175(5) 1 d D U P A 2
H24C H 0.732103 0.231432 0.507580 0.041 Uiso 0.175(5) 1 calc R U P A 2
H24D H 0.886993 0.183017 0.485093 0.041 Uiso 0.175(5) 1 calc R U P A 2
C25B C 0.9307(13) 0.3012(7) 0.5455(4) 0.037(3) Uani 0.175(5) 1 d D U P A 2
H25C H 1.039029 0.307217 0.536464 0.044 Uiso 0.175(5) 1 calc R U P A 2
H25D H 0.926506 0.268998 0.585756 0.044 Uiso 0.175(5) 1 calc R U P A 2
C26B C 0.8513(19) 0.4003(13) 0.5424(6) 0.036(3) Uani 0.175(5) 1 d D U P A 2
H26C H 0.753140 0.396762 0.561303 0.043 Uiso 0.175(5) 1 calc R U P A 2
H26D H 0.916838 0.452508 0.563386 0.043 Uiso 0.175(5) 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 P1 2.0751(5) . ?
S1 Li1 2.458(2) . ?
S1 Li1 2.488(2) 3_666 ?
P1 C10 1.8624(12) . ?
P1 C1 1.8646(12) . ?
Li1 O1 1.926(2) . ?
Li1 O2 1.940(2) . ?
Li1 Li1 3.162(4) 3_666 ?
O1 C19 1.4324(16) . ?
O1 C22 1.4413(16) . ?
O2 C23 1.4412(15) . ?
O2 C26A 1.441(3) . ?
O2 C26B 1.442(14) . ?
C1 C6 1.4153(17) . ?
C1 C2 1.4187(17) . ?
C2 C3 1.3916(17) . ?
C2 C7 1.5083(17) . ?
C3 C4 1.3855(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 C8 1.5078(19) . ?
C5 C6 1.3981(18) . ?
C5 H5 0.9500 . ?
C6 C9 1.509(2) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.4105(17) . ?
C10 C11 1.4113(17) . ?
C11 C12 1.3959(18) . ?
C11 C16 1.5051(19) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 C17 1.514(2) . ?
C14 C15 1.3999(18) . ?
C14 H14 0.9500 . ?
C15 C18 1.5017(18) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.504(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.513(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24B 1.526(2) . ?
C23 C24A 1.526(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C24A C25A 1.559(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.522(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C24B C25B 1.488(9) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.494(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?

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
P1 S1 Li1 111.53(6) . . ?
P1 S1 Li1 116.89(6) . 3_666 ?
Li1 S1 Li1 79.48(8) . 3_666 ?
C10 P1 C1 102.08(5) . . ?
C10 P1 S1 102.60(4) . . ?
C1 P1 S1 113.32(4) . . ?
O1 Li1 O2 103.05(11) . . ?
O1 Li1 S1 108.47(10) . . ?
O2 Li1 S1 121.77(11) . . ?
O1 Li1 S1 123.27(11) . 3_666 ?
O2 Li1 S1 101.18(10) . 3_666 ?
S1 Li1 S1 100.52(8) . 3_666 ?
O1 Li1 Li1 132.68(14) . 3_666 ?
O2 Li1 Li1 124.18(13) . 3_666 ?
S1 Li1 Li1 50.68(6) . 3_666 ?
S1 Li1 Li1 49.84(6) 3_666 3_666 ?
C19 O1 C22 108.92(10) . . ?
C19 O1 Li1 124.75(11) . . ?
C22 O1 Li1 124.13(10) . . ?
C23 O2 C26A 105.82(15) . . ?
C23 O2 C26B 106.4(7) . . ?
C23 O2 Li1 117.91(11) . . ?
C26A O2 Li1 124.12(15) . . ?
C26B O2 Li1 111.5(6) . . ?
C6 C1 C2 117.78(11) . . ?
C6 C1 P1 129.32(10) . . ?
C2 C1 P1 112.31(9) . . ?
C3 C2 C1 120.30(12) . . ?
C3 C2 C7 116.82(11) . . ?
C1 C2 C7 122.86(11) . . ?
C4 C3 C2 122.25(12) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.27(12) . . ?
C5 C4 C8 121.89(13) . . ?
C3 C4 C8 120.84(13) . . ?
C4 C5 C6 122.99(13) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 119.39(12) . . ?
C5 C6 C9 115.72(12) . . ?
C1 C6 C9 124.89(11) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.47(11) . . ?
C15 C10 P1 125.23(9) . . ?
C11 C10 P1 116.27(9) . . ?
C12 C11 C10 119.90(12) . . ?
C12 C11 C16 118.23(12) . . ?
C10 C11 C16 121.86(11) . . ?
C13 C12 C11 122.04(13) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 117.69(12) . . ?
C14 C13 C17 121.41(14) . . ?
C12 C13 C17 120.89(14) . . ?
C13 C14 C15 122.50(12) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 119.39(12) . . ?
C14 C15 C18 118.19(11) . . ?
C10 C15 C18 122.42(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 C20 104.91(12) . . ?
O1 C19 H19A 110.8 . . ?
C20 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C20 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C19 C20 C21 100.86(13) . . ?
C19 C20 H20A 111.6 . . ?
C21 C20 H20A 111.6 . . ?
C19 C20 H20B 111.6 . . ?
C21 C20 H20B 111.6 . . ?
H20A C20 H20B 109.4 . . ?
C20 C21 C22 103.63(13) . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
O1 C22 C21 105.92(11) . . ?
O1 C22 H22A 110.6 . . ?
C21 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C21 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
O2 C23 C24B 106.12(11) . . ?
O2 C23 C24A 106.12(11) . . ?
O2 C23 H23A 110.5 . . ?
C24A C23 H23A 110.5 . . ?
O2 C23 H23B 110.5 . . ?
C24A C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
O2 C23 H23C 110.5 . . ?
C24B C23 H23C 110.5 . . ?
O2 C23 H23D 110.5 . . ?
C24B C23 H23D 110.5 . . ?
H23C C23 H23D 108.7 . . ?
C23 C24A C25A 104.40(12) . . ?
C23 C24A H24A 110.9 . . ?
C25A C24A H24A 110.9 . . ?
C23 C24A H24B 110.9 . . ?
C25A C24A H24B 110.9 . . ?
H24A C24A H24B 108.9 . . ?
C26A C25A C24A 101.36(18) . . ?
C26A C25A H25A 111.5 . . ?
C24A C25A H25A 111.5 . . ?
C26A C25A H25B 111.5 . . ?
C24A C25A H25B 111.5 . . ?
H25A C25A H25B 109.3 . . ?
O2 C26A C25A 103.1(2) . . ?
O2 C26A H26A 111.1 . . ?
C25A C26A H26A 111.1 . . ?
O2 C26A H26B 111.1 . . ?
C25A C26A H26B 111.1 . . ?
H26A C26A H26B 109.1 . . ?
C25B C24B C23 97.0(4) . . ?
C25B C24B H24C 112.4 . . ?
C23 C24B H24C 112.4 . . ?
C25B C24B H24D 112.4 . . ?
C23 C24B H24D 112.4 . . ?
H24C C24B H24D 109.9 . . ?
C24B C25B C26B 100.7(9) . . ?
C24B C25B H25C 111.6 . . ?
C26B C25B H25C 111.6 . . ?
C24B C25B H25D 111.6 . . ?
C26B C25B H25D 111.6 . . ?
H25C C25B H25D 109.4 . . ?
O2 C26B C25B 104.0(10) . . ?
O2 C26B H26C 111.0 . . ?
C25B C26B H26C 111.0 . . ?
O2 C26B H26D 111.0 . . ?
C25B C26B H26D 111.0 . . ?
H26C C26B H26D 109.0 . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.053

