# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2252891'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C10 H6 F17 N2 P'
_chemical_formula_sum            'C10 H6 F17 N2 P'
_chemical_formula_weight         508.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.48570(10)
_cell_length_b                   11.62050(10)
_cell_length_c                   32.6317(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4670(10)
_cell_angle_gamma                90
_cell_volume                     3217.64(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33640
_cell_measurement_theta_min      2.7150
_cell_measurement_theta_max      76.8350

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.380
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.738
_oxdiff_exptl_absorpt_empirical_full_max 1.320
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            70352
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.708
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_full        72.000
_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             6568
_reflns_number_gt                6198
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0522P)²+3.4159P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6568
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
P1_1 P 0.50593(6) 0.76443(4) 0.63919(2) 0.01588(12) Uani 1 1 d . . . . .
F1_1 F 0.80335(15) 0.83504(11) 0.66034(4) 0.0239(3) Uani 1 1 d . . . . .
C2_1 C 0.7618(3) 0.6667(2) 0.69732(7) 0.0238(4) Uani 1 1 d . . . . .
F2_1 F 0.63995(16) 0.84189(11) 0.71049(4) 0.0239(3) Uani 1 1 d . . . . .
C3_1 C 0.3462(3) 0.76777(18) 0.68285(6) 0.0199(4) Uani 1 1 d . . . . .
F3_1 F 0.88094(17) 0.69926(13) 0.72162(4) 0.0322(3) Uani 1 1 d . . . . .
C4_1 C 0.2701(3) 0.88315(19) 0.69560(7) 0.0228(4) Uani 1 1 d . . . . .
F4_1 F 0.66138(17) 0.60658(12) 0.71975(4) 0.0311(3) Uani 1 1 d . . . . .
C5_1 C 0.6453(3) 0.74996(18) 0.59148(7) 0.0200(4) Uani 1 1 d . . . . .
F5_1 F 0.82024(17) 0.59603(12) 0.66927(4) 0.0303(3) Uani 1 1 d . . . . .
C6_1 C 0.6899(3) 0.8579(2) 0.56629(7) 0.0227(4) Uani 1 1 d . . . . .
F6_1 F 0.22086(15) 0.70107(11) 0.67129(4) 0.0248(3) Uani 1 1 d . . . . .
F7_1 F 0.40084(16) 0.71885(12) 0.71794(4) 0.0261(3) Uani 1 1 d . . . . .
F8_1 F 0.16347(17) 0.86375(13) 0.72497(4) 0.0310(3) Uani 1 1 d . . . . .
F9_1 F 0.37399(17) 0.95810(12) 0.71035(4) 0.0300(3) Uani 1 1 d . . . . .
F10_1 F 0.19348(17) 0.93234(12) 0.66441(4) 0.0284(3) Uani 1 1 d . . . . .
F11_1 F 0.78367(15) 0.69845(12) 0.60159(4) 0.0259(3) Uani 1 1 d . . . . .
F12_1 F 0.57729(16) 0.67758(12) 0.56337(4) 0.0252(3) Uani 1 1 d . . . . .
F13_1 F 0.77055(16) 0.93444(12) 0.58818(4) 0.0294(3) Uani 1 1 d . . . . .
F14_1 F 0.78255(16) 0.82553(14) 0.53509(4) 0.0304(3) Uani 1 1 d . . . . .
F15_1 F 0.56407(15) 0.90895(12) 0.55030(4) 0.0270(3) Uani 1 1 d . . . . .
F16_1 F 0.50633(14) 0.90392(10) 0.63587(4) 0.0182(2) Uani 1 1 d . . . . .
F17_1 F 0.50110(14) 0.62519(10) 0.64161(4) 0.0195(2) Uani 1 1 d . . . . .
C1_1 C 0.6840(3) 0.77531(18) 0.67812(6) 0.0197(4) Uani 1 1 d . . . . .
P1_11 P 0.34433(6) 0.26373(4) 0.61521(2) 0.01526(12) Uani 1 1 d . . . . .
F1_11 F 0.04848(15) 0.35045(11) 0.59896(4) 0.0243(3) Uani 1 1 d . . . . .
C2_11 C 0.0474(3) 0.1677(2) 0.57050(7) 0.0248(5) Uani 1 1 d . . . . .
F2_11 F 0.18604(15) 0.32353(11) 0.54471(4) 0.0244(3) Uani 1 1 d . . . . .
C3_11 C 0.4788(3) 0.23582(19) 0.56761(6) 0.0207(4) Uani 1 1 d . . . . .
F3_11 F 0.12723(17) 0.08799(12) 0.55028(5) 0.0317(3) Uani 1 1 d . . . . .
C4_11 C 0.5582(3) 0.3379(2) 0.54542(7) 0.0267(5) Uani 1 1 d . . . . .
F4_11 F -0.01510(19) 0.11878(14) 0.60306(5) 0.0380(4) Uani 1 1 d . . . . .
C5_11 C 0.2286(2) 0.28026(18) 0.66685(6) 0.0190(4) Uani 1 1 d . . . . .
F5_11 F -0.07077(17) 0.20183(13) 0.54584(5) 0.0349(3) Uani 1 1 d . . . . .
C6_11 C 0.2051(3) 0.40082(19) 0.68631(7) 0.0222(4) Uani 1 1 d . . . . .
F6_11 F 0.60104(15) 0.16632(11) 0.57882(4) 0.0249(3) Uani 1 1 d . . . . .
F7_11 F 0.39900(16) 0.17594(12) 0.53836(4) 0.0270(3) Uani 1 1 d . . . . .
F8_11 F 0.45690(17) 0.41528(13) 0.53136(4) 0.0323(3) Uani 1 1 d . . . . .
F9_11 F 0.63885(17) 0.29808(15) 0.51332(4) 0.0363(4) Uani 1 1 d . . . . .
F10_11 F 0.66042(17) 0.39132(13) 0.57023(4) 0.0322(3) Uani 1 1 d . . . . .
F11_11 F 0.08153(15) 0.23469(11) 0.66345(4) 0.0241(3) Uani 1 1 d . . . . .
F12_11 F 0.30044(15) 0.21737(11) 0.69684(4) 0.0240(3) Uani 1 1 d . . . . .
F13_11 F 0.11881(16) 0.39074(12) 0.72036(4) 0.0281(3) Uani 1 1 d . . . . .
F14_11 F 0.34251(15) 0.44757(12) 0.69709(4) 0.0265(3) Uani 1 1 d . . . . .
F15_11 F 0.12941(16) 0.47319(11) 0.66167(4) 0.0266(3) Uani 1 1 d . . . . .
F16_11 F 0.36346(14) 0.40238(10) 0.61090(4) 0.0180(2) Uani 1 1 d . . . . .
F17_11 F 0.32747(14) 0.12561(10) 0.62028(4) 0.0189(2) Uani 1 1 d . . . . .
C1_11 C 0.1500(3) 0.27428(18) 0.58144(7) 0.0206(4) Uani 1 1 d . . . . .
N1_2 N 0.5266(2) 0.26061(14) 0.64702(5) 0.0163(3) Uani 1 1 d . . . . .
C1_2 C 0.5884(2) 0.16608(18) 0.66427(6) 0.0178(4) Uani 1 1 d . . . . .
H1_2 H 0.546894 0.090505 0.661552 0.021 Uiso 1 1 calc R U . . .
N2_2 N 0.7160(2) 0.19386(15) 0.68569(5) 0.0177(3) Uani 1 1 d . . . . .
C3_2 C 0.6219(2) 0.35260(18) 0.65834(6) 0.0186(4) Uani 1 1 d . . . . .
H3_2 H 0.607216 0.430720 0.650625 0.022 Uiso 1 1 calc R U . . .
C4_2 C 0.8137(3) 0.11208(19) 0.70908(7) 0.0224(4) Uani 1 1 d . . . . .
H4A_2 H 0.887164 0.073586 0.690546 0.034 Uiso 1 1 calc R U . . .
H4B_2 H 0.745841 0.054572 0.722008 0.034 Uiso 1 1 calc R U . . .
H4C_2 H 0.873264 0.153590 0.730271 0.034 Uiso 1 1 calc R U . . .
C2_2 C 0.7391(2) 0.31090(18) 0.68230(7) 0.0198(4) Uani 1 1 d . . . . .
H2_2 H 0.822057 0.354142 0.694543 0.024 Uiso 1 1 calc R U . . .
N1_12 N 0.3382(2) 0.76105(15) 0.60195(5) 0.0178(3) Uani 1 1 d . . . . .
C1_12 C 0.2687(2) 0.66566(17) 0.58783(6) 0.0186(4) Uani 1 1 d . . . . .
H1_12 H 0.296077 0.589423 0.595614 0.022 Uiso 1 1 calc R U . . .
N2_12 N 0.1558(2) 0.69331(15) 0.56136(5) 0.0188(3) Uani 1 1 d . . . . .
C3_12 C 0.2647(2) 0.85378(18) 0.58296(6) 0.0196(4) Uani 1 1 d . . . . .
H3_12 H 0.289439 0.932710 0.587017 0.023 Uiso 1 1 calc R U . . .
C4_12 C 0.0577(3) 0.61092(19) 0.53853(7) 0.0231(4) Uani 1 1 d . . . . .
H4A_12 H 0.086803 0.612296 0.509535 0.035 Uiso 1 1 calc R U . . .
H4B_12 H -0.053495 0.632052 0.541248 0.035 Uiso 1 1 calc R U . . .
H4C_12 H 0.074409 0.533409 0.549578 0.035 Uiso 1 1 calc R U . . .
C2_12 C 0.1520(3) 0.81195(18) 0.55779(7) 0.0209(4) Uani 1 1 d . . . . .
H2_12 H 0.082910 0.855582 0.540798 0.025 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_1 F17_1 1.6206(12) . ?
P1_1 F16_1 1.6245(12) . ?
P1_1 N1_12 1.8639(18) . ?
P1_1 C1_1 1.970(2) . ?
P1_1 C5_1 1.970(2) . ?
P1_1 C3_1 1.975(2) . ?
F1_1 C1_1 1.362(3) . ?
C2_1 F4_1 1.327(3) . ?
C2_1 F5_1 1.329(3) . ?
C2_1 F3_1 1.335(3) . ?
C2_1 C1_1 1.553(3) . ?
F2_1 C1_1 1.364(2) . ?
C3_1 F7_1 1.357(3) . ?
C3_1 F6_1 1.366(2) . ?
C3_1 C4_1 1.546(3) . ?
C4_1 F9_1 1.327(3) . ?
C4_1 F10_1 1.332(3) . ?
C4_1 F8_1 1.342(3) . ?
C5_1 F11_1 1.356(2) . ?
C5_1 F12_1 1.369(2) . ?
C5_1 C6_1 1.548(3) . ?
C6_1 F15_1 1.325(3) . ?
C6_1 F13_1 1.327(3) . ?
C6_1 F14_1 1.345(3) . ?
P1_11 F17_11 1.6200(12) . ?
P1_11 F16_11 1.6255(12) . ?
P1_11 N1_2 1.8561(18) . ?
P1_11 C3_11 1.962(2) . ?
P1_11 C5_11 1.967(2) . ?
P1_11 C1_11 1.980(2) . ?
F1_11 C1_11 1.364(3) . ?
C2_11 F4_11 1.320(3) . ?
C2_11 F3_11 1.327(3) . ?
C2_11 F5_11 1.340(3) . ?
C2_11 C1_11 1.554(3) . ?
F2_11 C1_11 1.365(3) . ?
C3_11 F7_11 1.358(3) . ?
C3_11 F6_11 1.362(2) . ?
C3_11 C4_11 1.547(3) . ?
C4_11 F8_11 1.323(3) . ?
C4_11 F10_11 1.335(3) . ?
C4_11 F9_11 1.339(3) . ?
C5_11 F11_11 1.359(2) . ?
C5_11 F12_11 1.362(2) . ?
C5_11 C6_11 1.552(3) . ?
C6_11 F15_11 1.326(3) . ?
C6_11 F14_11 1.331(3) . ?
C6_11 F13_11 1.341(3) . ?
N1_2 C1_2 1.339(3) . ?
N1_2 C3_2 1.388(3) . ?
C1_2 N2_2 1.324(3) . ?
C1_2 H1_2 0.9500 . ?
N2_2 C2_2 1.379(3) . ?
N2_2 C4_2 1.470(3) . ?
C3_2 C2_2 1.350(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C2_2 H2_2 0.9500 . ?
N1_12 C1_12 1.336(3) . ?
N1_12 C3_12 1.389(3) . ?
C1_12 N2_12 1.324(3) . ?
C1_12 H1_12 0.9500 . ?
N2_12 C2_12 1.384(3) . ?
N2_12 C4_12 1.468(3) . ?
C3_12 C2_12 1.346(3) . ?
C3_12 H3_12 0.9500 . ?
C4_12 H4A_12 0.9800 . ?
C4_12 H4B_12 0.9800 . ?
C4_12 H4C_12 0.9800 . ?
C2_12 H2_12 0.9500 . ?

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
F17_1 P1_1 F16_1 178.33(7) . . ?
F17_1 P1_1 N1_12 89.50(7) . . ?
F16_1 P1_1 N1_12 88.83(7) . . ?
F17_1 P1_1 C1_1 92.99(8) . . ?
F16_1 P1_1 C1_1 88.68(8) . . ?
N1_12 P1_1 C1_1 177.49(9) . . ?
F17_1 P1_1 C5_1 88.22(8) . . ?
F16_1 P1_1 C5_1 91.77(8) . . ?
N1_12 P1_1 C5_1 86.74(8) . . ?
C1_1 P1_1 C5_1 93.03(9) . . ?
F17_1 P1_1 C3_1 88.09(8) . . ?
F16_1 P1_1 C3_1 91.73(8) . . ?
N1_12 P1_1 C3_1 86.89(9) . . ?
C1_1 P1_1 C3_1 93.49(9) . . ?
C5_1 P1_1 C3_1 172.66(9) . . ?
F4_1 C2_1 F5_1 107.41(19) . . ?
F4_1 C2_1 F3_1 107.94(18) . . ?
F5_1 C2_1 F3_1 107.39(19) . . ?
F4_1 C2_1 C1_1 112.20(19) . . ?
F5_1 C2_1 C1_1 112.60(18) . . ?
F3_1 C2_1 C1_1 109.09(18) . . ?
F7_1 C3_1 F6_1 104.78(16) . . ?
F7_1 C3_1 C4_1 106.06(17) . . ?
F6_1 C3_1 C4_1 103.92(17) . . ?
F7_1 C3_1 P1_1 111.63(15) . . ?
F6_1 C3_1 P1_1 109.08(13) . . ?
C4_1 C3_1 P1_1 120.11(15) . . ?
F9_1 C4_1 F10_1 108.31(18) . . ?
F9_1 C4_1 F8_1 107.52(17) . . ?
F10_1 C4_1 F8_1 106.84(18) . . ?
F9_1 C4_1 C3_1 112.91(19) . . ?
F10_1 C4_1 C3_1 111.62(18) . . ?
F8_1 C4_1 C3_1 109.38(18) . . ?
F11_1 C5_1 F12_1 104.56(16) . . ?
F11_1 C5_1 C6_1 105.78(17) . . ?
F12_1 C5_1 C6_1 104.22(17) . . ?
F11_1 C5_1 P1_1 111.68(14) . . ?
F12_1 C5_1 P1_1 109.23(14) . . ?
C6_1 C5_1 P1_1 120.08(15) . . ?
F15_1 C6_1 F13_1 108.79(19) . . ?
F15_1 C6_1 F14_1 107.54(17) . . ?
F13_1 C6_1 F14_1 107.01(17) . . ?
F15_1 C6_1 C5_1 111.86(18) . . ?
F13_1 C6_1 C5_1 112.60(17) . . ?
F14_1 C6_1 C5_1 108.80(19) . . ?
F1_1 C1_1 F2_1 104.48(16) . . ?
F1_1 C1_1 C2_1 105.71(17) . . ?
F2_1 C1_1 C2_1 105.46(17) . . ?
F1_1 C1_1 P1_1 109.10(14) . . ?
F2_1 C1_1 P1_1 108.79(14) . . ?
C2_1 C1_1 P1_1 121.94(15) . . ?
F17_11 P1_11 F16_11 178.90(7) . . ?
F17_11 P1_11 N1_2 89.85(7) . . ?
F16_11 P1_11 N1_2 89.11(7) . . ?
F17_11 P1_11 C3_11 88.25(8) . . ?
F16_11 P1_11 C3_11 92.07(8) . . ?
N1_2 P1_11 C3_11 87.25(8) . . ?
F17_11 P1_11 C5_11 87.94(8) . . ?
F16_11 P1_11 C5_11 91.62(8) . . ?
N1_2 P1_11 C5_11 86.71(8) . . ?
C3_11 P1_11 C5_11 172.87(9) . . ?
F17_11 P1_11 C1_11 92.54(8) . . ?
F16_11 P1_11 C1_11 88.49(8) . . ?
N1_2 P1_11 C1_11 177.57(9) . . ?
C3_11 P1_11 C1_11 93.25(9) . . ?
C5_11 P1_11 C1_11 92.94(9) . . ?
F4_11 C2_11 F3_11 108.02(19) . . ?
F4_11 C2_11 F5_11 107.90(19) . . ?
F3_11 C2_11 F5_11 106.87(18) . . ?
F4_11 C2_11 C1_11 112.75(18) . . ?
F3_11 C2_11 C1_11 112.53(19) . . ?
F5_11 C2_11 C1_11 108.51(18) . . ?
F7_11 C3_11 F6_11 105.03(17) . . ?
F7_11 C3_11 C4_11 106.30(17) . . ?
F6_11 C3_11 C4_11 104.31(18) . . ?
F7_11 C3_11 P1_11 110.56(14) . . ?
F6_11 C3_11 P1_11 109.38(14) . . ?
C4_11 C3_11 P1_11 120.12(15) . . ?
F8_11 C4_11 F10_11 108.2(2) . . ?
F8_11 C4_11 F9_11 107.37(18) . . ?
F10_11 C4_11 F9_11 107.52(19) . . ?
F8_11 C4_11 C3_11 113.55(19) . . ?
F10_11 C4_11 C3_11 110.85(18) . . ?
F9_11 C4_11 C3_11 109.2(2) . . ?
F11_11 C5_11 F12_11 104.78(16) . . ?
F11_11 C5_11 C6_11 105.34(16) . . ?
F12_11 C5_11 C6_11 104.41(17) . . ?
F11_11 C5_11 P1_11 110.88(14) . . ?
F12_11 C5_11 P1_11 109.83(13) . . ?
C6_11 C5_11 P1_11 120.36(14) . . ?
F15_11 C6_11 F14_11 108.68(18) . . ?
F15_11 C6_11 F13_11 107.03(17) . . ?
F14_11 C6_11 F13_11 107.45(17) . . ?
F15_11 C6_11 C5_11 112.80(18) . . ?
F14_11 C6_11 C5_11 111.20(17) . . ?
F13_11 C6_11 C5_11 109.45(18) . . ?
F1_11 C1_11 F2_11 104.05(16) . . ?
F1_11 C1_11 C2_11 104.99(17) . . ?
F2_11 C1_11 C2_11 105.18(17) . . ?
F1_11 C1_11 P1_11 109.44(14) . . ?
F2_11 C1_11 P1_11 108.85(14) . . ?
C2_11 C1_11 P1_11 122.77(15) . . ?
C1_2 N1_2 C3_2 107.14(17) . . ?
C1_2 N1_2 P1_11 124.93(14) . . ?
C3_2 N1_2 P1_11 127.91(14) . . ?
N2_2 C1_2 N1_2 109.73(18) . . ?
N2_2 C1_2 H1_2 125.1 . . ?
N1_2 C1_2 H1_2 125.1 . . ?
C1_2 N2_2 C2_2 108.32(17) . . ?
C1_2 N2_2 C4_2 124.86(18) . . ?
C2_2 N2_2 C4_2 126.82(18) . . ?
C2_2 C3_2 N1_2 107.61(18) . . ?
C2_2 C3_2 H3_2 126.2 . . ?
N1_2 C3_2 H3_2 126.2 . . ?
N2_2 C4_2 H4A_2 109.5 . . ?
N2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
N2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C3_2 C2_2 N2_2 107.21(18) . . ?
C3_2 C2_2 H2_2 126.4 . . ?
N2_2 C2_2 H2_2 126.4 . . ?
C1_12 N1_12 C3_12 107.10(17) . . ?
C1_12 N1_12 P1_1 125.11(14) . . ?
C3_12 N1_12 P1_1 127.78(14) . . ?
N2_12 C1_12 N1_12 109.81(18) . . ?
N2_12 C1_12 H1_12 125.1 . . ?
N1_12 C1_12 H1_12 125.1 . . ?
C1_12 N2_12 C2_12 108.26(17) . . ?
C1_12 N2_12 C4_12 125.24(18) . . ?
C2_12 N2_12 C4_12 126.44(18) . . ?
C2_12 C3_12 N1_12 107.86(18) . . ?
C2_12 C3_12 H3_12 126.1 . . ?
N1_12 C3_12 H3_12 126.1 . . ?
N2_12 C4_12 H4A_12 109.5 . . ?
N2_12 C4_12 H4B_12 109.5 . . ?
H4A_12 C4_12 H4B_12 109.5 . . ?
N2_12 C4_12 H4C_12 109.5 . . ?
H4A_12 C4_12 H4C_12 109.5 . . ?
H4B_12 C4_12 H4C_12 109.5 . . ?
C3_12 C2_12 N2_12 106.97(18) . . ?
C3_12 C2_12 H2_12 126.5 . . ?
N2_12 C2_12 H2_12 126.5 . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2252892'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C39 H23 F34 N2 P3'
_chemical_formula_sum            'C39 H23 F34 N2 P3'
_chemical_formula_weight         1258.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.4078(2)
_cell_length_b                   14.20970(10)
_cell_length_c                   15.97220(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.9070(10)
_cell_angle_gamma                90
_cell_volume                     4598.14(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20538
_cell_measurement_theta_min      2.7740
_cell_measurement_theta_max      77.1080

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.822
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.820
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.0(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            24669
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.800
_diffrn_reflns_theta_max         77.462
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4808
_reflns_number_gt                4651
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0409P)²+5.1606P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4808
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0794
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
P1_1 P 0.62584(2) 0.21106(2) 0.69173(2) 0.01570(9) Uani 1 1 d . . . . .
C1_1 C 0.57993(7) 0.20425(10) 0.57576(9) 0.0206(3) Uani 1 1 d . . . . .
F2_1 F 0.59752(4) 0.31725(5) 0.69834(5) 0.01971(17) Uani 1 1 d . . . . .
C2_1 C 0.57946(7) 0.11153(11) 0.52466(9) 0.0245(3) Uani 1 1 d . . . . .
F3_1 F 0.60146(5) 0.27201(7) 0.52567(6) 0.0285(2) Uani 1 1 d . . . . .
C3_1 C 0.70815(7) 0.25603(11) 0.65336(9) 0.0224(3) Uani 1 1 d . . . . .
F4_1 F 0.51439(4) 0.22415(6) 0.57724(5) 0.02477(19) Uani 1 1 d . . . . .
C4_1 C 0.72193(8) 0.36224(12) 0.64243(10) 0.0302(3) Uani 1 1 d . . . . .
F5_1 F 0.54903(5) 0.04353(6) 0.56248(6) 0.02738(19) Uani 1 1 d . . . . .
C5_1 C 0.66178(7) 0.21997(10) 0.81222(9) 0.0186(3) Uani 1 1 d . . . . .
F6_1 F 0.54613(5) 0.12460(7) 0.44816(6) 0.0344(2) Uani 1 1 d . . . . .
C6_1 C 0.69374(7) 0.13288(11) 0.85882(9) 0.0237(3) Uani 1 1 d . . . . .
F7_1 F 0.63926(5) 0.08112(7) 0.51394(6) 0.0329(2) Uani 1 1 d . . . . .
F8_1 F 0.71579(4) 0.21555(7) 0.57790(6) 0.0295(2) Uani 1 1 d . . . . .
F9_1 F 0.76011(4) 0.22332(7) 0.70728(6) 0.02627(19) Uani 1 1 d . . . . .
F10_1 F 0.67768(6) 0.40326(8) 0.58654(7) 0.0458(3) Uani 1 1 d . . . . .
F11_1 F 0.78113(5) 0.37184(9) 0.61552(7) 0.0443(3) Uani 1 1 d . . . . .
F12_1 F 0.72336(5) 0.40964(7) 0.71428(6) 0.0328(2) Uani 1 1 d . . . . .
F13_1 F 0.70621(4) 0.29057(6) 0.82658(5) 0.02383(18) Uani 1 1 d . . . . .
F14_1 F 0.61189(4) 0.24391(6) 0.85846(5) 0.02249(18) Uani 1 1 d . . . . .
F15_1 F 0.74696(4) 0.10257(7) 0.82714(6) 0.0302(2) Uani 1 1 d . . . . .
F16_1 F 0.65078(5) 0.06227(6) 0.85788(6) 0.0311(2) Uani 1 1 d . . . . .
F17_1 F 0.71251(5) 0.15524(7) 0.93981(6) 0.0328(2) Uani 1 1 d . . . . .
F1_1 F 0.65230(4) 0.10408(5) 0.68626(5) 0.01866(17) Uani 1 1 d . . . . .
C1_2 C 0.500000 0.21819(13) 0.750000 0.0167(4) Uani 1 2 d S T P . .
H1_2 H 0.500002 0.285042 0.750002 0.020 Uiso 1 2 calc R U P . .
N1_2 N 0.54881(5) 0.16521(8) 0.72777(7) 0.0163(2) Uani 1 1 d . . . . .
C2_2 C 0.53003(7) 0.07193(9) 0.73646(9) 0.0184(3) Uani 1 1 d . . . . .
H2_2 H 0.555041 0.017946 0.725314 0.022 Uiso 1 1 calc R U . . .
P1_3 P 0.500000 0.34603(3) 0.250000 0.01636(11) Uani 1 2 d S T P . .
C1_3 C 0.44757(7) 0.27182(10) 0.30374(8) 0.0177(3) Uani 1 1 d . . . . .
C2_3 C 0.41722(7) 0.19445(10) 0.26095(9) 0.0205(3) Uani 1 1 d . . . . .
H2_3 H 0.425944 0.180050 0.205275 0.025 Uiso 1 1 calc R U . . .
C3_3 C 0.37426(7) 0.13897(10) 0.30058(9) 0.0216(3) Uani 1 1 d . . . . .
H3_3 H 0.353147 0.086683 0.271704 0.026 Uiso 1 1 calc R U . . .
C4_3 C 0.36198(7) 0.15945(11) 0.38217(10) 0.0239(3) Uani 1 1 d . . . . .
H4_3 H 0.332567 0.121094 0.408980 0.029 Uiso 1 1 calc R U . . .
C5_3 C 0.39244(8) 0.23561(12) 0.42467(10) 0.0275(3) Uani 1 1 d . . . . .
H5_3 H 0.384031 0.249136 0.480636 0.033 Uiso 1 1 calc R U . . .
C6_3 C 0.43522(7) 0.29226(11) 0.38582(9) 0.0234(3) Uani 1 1 d . . . . .
H6_3 H 0.455967 0.344647 0.414938 0.028 Uiso 1 1 calc R U . . .
C7_3 C 0.54936(7) 0.42125(10) 0.32252(8) 0.0191(3) Uani 1 1 d . . . . .
C8_3 C 0.61659(8) 0.40393(11) 0.34377(10) 0.0248(3) Uani 1 1 d . . . . .
H8_3 H 0.636810 0.351475 0.320387 0.030 Uiso 1 1 calc R U . . .
C9_3 C 0.65369(8) 0.46391(12) 0.39934(11) 0.0308(3) Uani 1 1 d . . . . .
H9_3 H 0.699526 0.452573 0.413890 0.037 Uiso 1 1 calc R U . . .
C10_3 C 0.62426(9) 0.54008(11) 0.43362(10) 0.0313(4) Uani 1 1 d . . . . .
H10_3 H 0.649901 0.580682 0.471839 0.038 Uiso 1 1 calc R U . . .
C11_3 C 0.55750(9) 0.55743(11) 0.41245(10) 0.0288(3) Uani 1 1 d . . . . .
H11_3 H 0.537608 0.609869 0.436302 0.035 Uiso 1 1 calc R U . . .
C12_3 C 0.51958(8) 0.49878(10) 0.35672(9) 0.0238(3) Uani 1 1 d . . . . .
H12_3 H 0.473895 0.511019 0.341883 0.029 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_1 F1_1 1.6191(8) . ?
P1_1 F2_1 1.6237(8) . ?
P1_1 N1_2 1.8561(11) . ?
P1_1 C3_1 1.9630(14) . ?
P1_1 C1_1 1.9750(15) . ?
P1_1 C5_1 1.9794(14) . ?
C1_1 F3_1 1.3581(16) . ?
C1_1 F4_1 1.3701(16) . ?
C1_1 C2_1 1.549(2) . ?
C2_1 F7_1 1.3250(18) . ?
C2_1 F5_1 1.3321(17) . ?
C2_1 F6_1 1.3379(17) . ?
C3_1 F8_1 1.3611(17) . ?
C3_1 F9_1 1.3647(17) . ?
C3_1 C4_1 1.549(2) . ?
C4_1 F10_1 1.326(2) . ?
C4_1 F12_1 1.328(2) . ?
C4_1 F11_1 1.3372(19) . ?
C5_1 F13_1 1.3533(16) . ?
C5_1 F14_1 1.3708(15) . ?
C5_1 C6_1 1.547(2) . ?
C6_1 F15_1 1.3243(17) . ?
C6_1 F16_1 1.3313(18) . ?
C6_1 F17_1 1.3423(17) . ?
C1_2 N1_2 1.3305(15) . ?
C1_2 N1_2 1.3305(15) 2_656 ?
C1_2 H1_2 0.9500 . ?
N1_2 C2_2 1.3913(17) . ?
C2_2 C2_2 1.348(3) 2_656 ?
C2_2 H2_2 0.9500 . ?
P1_3 C1_3 1.7929(14) 2_655 ?
P1_3 C1_3 1.7929(14) . ?
P1_3 C7_3 1.7939(14) 2_655 ?
P1_3 C7_3 1.7939(14) . ?
C1_3 C6_3 1.3950(19) . ?
C1_3 C2_3 1.399(2) . ?
C2_3 C3_3 1.387(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.387(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.385(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.388(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C7_3 C8_3 1.395(2) . ?
C7_3 C12_3 1.401(2) . ?
C8_3 C9_3 1.388(2) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.382(2) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.386(3) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C12_3 1.386(2) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?

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
F1_1 P1_1 F2_1 178.40(4) . . ?
F1_1 P1_1 N1_2 89.28(5) . . ?
F2_1 P1_1 N1_2 89.12(5) . . ?
F1_1 P1_1 C3_1 89.16(5) . . ?
F2_1 P1_1 C3_1 92.44(5) . . ?
N1_2 P1_1 C3_1 178.44(6) . . ?
F1_1 P1_1 C1_1 91.55(5) . . ?
F2_1 P1_1 C1_1 88.52(5) . . ?
N1_2 P1_1 C1_1 87.12(5) . . ?
C3_1 P1_1 C1_1 92.89(6) . . ?
F1_1 P1_1 C5_1 91.46(5) . . ?
F2_1 P1_1 C5_1 88.31(5) . . ?
N1_2 P1_1 C5_1 87.11(5) . . ?
C3_1 P1_1 C5_1 92.97(6) . . ?
C1_1 P1_1 C5_1 173.45(6) . . ?
F3_1 C1_1 F4_1 104.45(11) . . ?
F3_1 C1_1 C2_1 105.93(11) . . ?
F4_1 C1_1 C2_1 103.91(11) . . ?
F3_1 C1_1 P1_1 111.54(9) . . ?
F4_1 C1_1 P1_1 109.13(9) . . ?
C2_1 C1_1 P1_1 120.53(10) . . ?
F7_1 C2_1 F5_1 107.99(13) . . ?
F7_1 C2_1 F6_1 107.60(12) . . ?
F5_1 C2_1 F6_1 107.53(12) . . ?
F7_1 C2_1 C1_1 113.45(12) . . ?
F5_1 C2_1 C1_1 110.59(12) . . ?
F6_1 C2_1 C1_1 109.47(13) . . ?
F8_1 C3_1 F9_1 104.58(11) . . ?
F8_1 C3_1 C4_1 105.68(12) . . ?
F9_1 C3_1 C4_1 105.37(12) . . ?
F8_1 C3_1 P1_1 109.41(9) . . ?
F9_1 C3_1 P1_1 108.74(9) . . ?
C4_1 C3_1 P1_1 121.74(11) . . ?
F10_1 C4_1 F12_1 107.53(15) . . ?
F10_1 C4_1 F11_1 107.89(13) . . ?
F12_1 C4_1 F11_1 107.41(13) . . ?
F10_1 C4_1 C3_1 112.71(13) . . ?
F12_1 C4_1 C3_1 112.48(12) . . ?
F11_1 C4_1 C3_1 108.60(14) . . ?
F13_1 C5_1 F14_1 104.52(10) . . ?
F13_1 C5_1 C6_1 106.04(11) . . ?
F14_1 C5_1 C6_1 103.69(11) . . ?
F13_1 C5_1 P1_1 112.00(9) . . ?
F14_1 C5_1 P1_1 109.10(9) . . ?
C6_1 C5_1 P1_1 120.14(10) . . ?
F15_1 C6_1 F16_1 108.65(12) . . ?
F15_1 C6_1 F17_1 107.03(12) . . ?
F16_1 C6_1 F17_1 107.50(12) . . ?
F15_1 C6_1 C5_1 113.20(12) . . ?
F16_1 C6_1 C5_1 111.00(12) . . ?
F17_1 C6_1 C5_1 109.23(12) . . ?
N1_2 C1_2 N1_2 111.08(16) . 2_656 ?
N1_2 C1_2 H1_2 124.5 . . ?
N1_2 C1_2 H1_2 124.5 2_656 . ?
C1_2 N1_2 C2_2 106.76(11) . . ?
C1_2 N1_2 P1_1 124.98(10) . . ?
C2_2 N1_2 P1_1 128.25(9) . . ?
C2_2 C2_2 N1_2 107.70(7) 2_656 . ?
C2_2 C2_2 H2_2 126.1 2_656 . ?
N1_2 C2_2 H2_2 126.1 . . ?
C1_3 P1_3 C1_3 107.94(9) 2_655 . ?
C1_3 P1_3 C7_3 111.25(6) 2_655 2_655 ?
C1_3 P1_3 C7_3 109.78(6) . 2_655 ?
C1_3 P1_3 C7_3 109.78(6) 2_655 . ?
C1_3 P1_3 C7_3 111.25(6) . . ?
C7_3 P1_3 C7_3 106.86(9) 2_655 . ?
C6_3 C1_3 C2_3 120.21(13) . . ?
C6_3 C1_3 P1_3 120.87(11) . . ?
C2_3 C1_3 P1_3 118.88(10) . . ?
C3_3 C2_3 C1_3 119.39(13) . . ?
C3_3 C2_3 H2_3 120.3 . . ?
C1_3 C2_3 H2_3 120.3 . . ?
C2_3 C3_3 C4_3 120.32(14) . . ?
C2_3 C3_3 H3_3 119.8 . . ?
C4_3 C3_3 H3_3 119.8 . . ?
C5_3 C4_3 C3_3 120.22(14) . . ?
C5_3 C4_3 H4_3 119.9 . . ?
C3_3 C4_3 H4_3 119.9 . . ?
C4_3 C5_3 C6_3 120.25(14) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C5_3 C6_3 C1_3 119.60(14) . . ?
C5_3 C6_3 H6_3 120.2 . . ?
C1_3 C6_3 H6_3 120.2 . . ?
C8_3 C7_3 C12_3 120.27(13) . . ?
C8_3 C7_3 P1_3 120.76(11) . . ?
C12_3 C7_3 P1_3 118.95(11) . . ?
C9_3 C8_3 C7_3 119.49(14) . . ?
C9_3 C8_3 H8_3 120.3 . . ?
C7_3 C8_3 H8_3 120.3 . . ?
C10_3 C9_3 C8_3 120.29(15) . . ?
C10_3 C9_3 H9_3 119.9 . . ?
C8_3 C9_3 H9_3 119.9 . . ?
C9_3 C10_3 C11_3 120.26(15) . . ?
C9_3 C10_3 H10_3 119.9 . . ?
C11_3 C10_3 H10_3 119.9 . . ?
C12_3 C11_3 C10_3 120.43(15) . . ?
C12_3 C11_3 H11_3 119.8 . . ?
C10_3 C11_3 H11_3 119.8 . . ?
C11_3 C12_3 C7_3 119.25(14) . . ?
C11_3 C12_3 H12_3 120.4 . . ?
C7_3 C12_3 H12_3 120.4 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2252893'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C36 H42 F34 K2 N4 O4 P2'
_chemical_formula_sum            'C36 H42 F34 K2 N4 O4 P2'
_chemical_formula_weight         1380.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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                   12.3654(2)
_cell_length_b                   15.5068(2)
_cell_length_c                   13.9007(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8340(10)
_cell_angle_gamma                90
_cell_volume                     2651.62(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19693
_cell_measurement_theta_min      2.8380
_cell_measurement_theta_max      74.7670

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.671
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.98(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5403
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.284
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5403
_reflns_number_gt                4814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component twin.
 The THF moieties are showing rotational disorder. The atomic displacement parameters 
 were restricted with SIMU, RIGU, and SADI restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+8.1982P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5403
_refine_ls_number_parameters     464
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.003
_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_1 P 0.39500(8) 0.71925(6) 0.39783(7) 0.0302(2) Uani 1 1 d . . . . .
K1_1 K 0.60055(7) 0.47231(6) 0.40680(6) 0.0357(2) Uani 1 1 d . . . . .
N1_1 N 0.3141(3) 0.4842(2) 0.3200(3) 0.0422(8) Uani 1 1 d . . . . .
C1_1 C 0.3137(4) 0.3909(3) 0.3344(4) 0.0567(13) Uani 1 1 d . . . . .
H1A_1 H 0.238562 0.370015 0.329290 0.085 Uiso 1 1 calc R U . . .
H1B_1 H 0.349640 0.377175 0.398729 0.085 Uiso 1 1 calc R U . . .
H1C_1 H 0.352748 0.362953 0.285015 0.085 Uiso 1 1 calc R U . . .
F2_1 F 0.32987(19) 0.77378(15) 0.31086(16) 0.0382(5) Uani 1 1 d . . . . .
N2_1 N 0.3463(2) 0.6195(2) 0.3427(2) 0.0312(7) Uani 1 1 d . . . . .
C2_1 C 0.3707(3) 0.5384(3) 0.3825(3) 0.0339(8) Uani 1 1 d . . . . .
F3_1 F 0.4968(2) 0.87654(16) 0.38745(19) 0.0523(7) Uani 1 1 d . . . . .
C3_1 C 0.2771(3) 0.6116(3) 0.2569(3) 0.0407(10) Uani 1 1 d . . . . .
H3_1 H 0.249625 0.657287 0.215864 0.049 Uiso 1 1 calc R U . . .
F4_1 F 0.3576(2) 0.88171(17) 0.4678(2) 0.0549(7) Uani 1 1 d . . . . .
C4_1 C 0.2569(4) 0.5270(3) 0.2437(3) 0.0488(11) Uani 1 1 d . . . . .
H4_1 H 0.211983 0.501530 0.191887 0.059 Uiso 1 1 calc R U . . .
F5_1 F 0.6173(2) 0.80162(19) 0.5451(2) 0.0601(8) Uani 1 1 d . . . . .
C5_1 C 0.4457(4) 0.8316(3) 0.4535(3) 0.0431(10) Uani 1 1 d . . . . .
F6_1 F 0.5409(3) 0.92279(18) 0.5695(2) 0.0741(10) Uani 1 1 d . . . . .
C6_1 C 0.5213(5) 0.8395(3) 0.5494(4) 0.0527(12) Uani 1 1 d . . . . .
F7_1 F 0.4783(3) 0.80558(19) 0.62455(19) 0.0623(8) Uani 1 1 d . . . . .
C7_1 C 0.2674(3) 0.7196(3) 0.4732(3) 0.0380(9) Uani 1 1 d . . . . .
F8_1 F 0.2881(2) 0.75884(19) 0.55929(17) 0.0497(7) Uani 1 1 d . . . . .
C8_1 C 0.1572(4) 0.7557(3) 0.4283(3) 0.0471(11) Uani 1 1 d . . . . .
F9_1 F 0.24297(19) 0.63612(17) 0.49625(17) 0.0439(6) Uani 1 1 d . . . . .
C9_1 C 0.5235(3) 0.7103(3) 0.3261(3) 0.0343(8) Uani 1 1 d . . . . .
F10_1 F 0.1590(2) 0.8395(2) 0.4120(2) 0.0615(8) Uani 1 1 d . . . . .
C10_1 C 0.5215(4) 0.7409(3) 0.2208(3) 0.0460(11) Uani 1 1 d . . . . .
F11_1 F 0.1236(2) 0.71702(19) 0.34496(18) 0.0519(7) Uani 1 1 d . . . . .
F12_1 F 0.0807(2) 0.7411(2) 0.4882(2) 0.0673(9) Uani 1 1 d . . . . .
F13_1 F 0.61310(19) 0.74734(17) 0.37406(18) 0.0463(6) Uani 1 1 d . . . . .
F14_1 F 0.55296(19) 0.62432(16) 0.32021(17) 0.0411(6) Uani 1 1 d . . . . .
F15_1 F 0.6181(2) 0.7264(2) 0.1891(2) 0.0603(8) Uani 1 1 d . . . . .
F16_1 F 0.5003(2) 0.82400(19) 0.2100(2) 0.0576(7) Uani 1 1 d . . . . .
F17_1 F 0.4475(2) 0.69765(19) 0.16278(17) 0.0517(7) Uani 1 1 d . . . . .
F1_1 F 0.46200(17) 0.66788(14) 0.48727(14) 0.0300(5) Uani 1 1 d . . . . .
O1_2 O 0.8025(9) 0.5372(6) 0.4033(9) 0.0558(13) Uani 0.511(5) 1 d D U P A 1
C1_2 C 0.8407(8) 0.6248(6) 0.4017(7) 0.0568(13) Uani 0.511(5) 1 d D U P A 1
H1A_2 H 0.901966 0.634076 0.452287 0.068 Uiso 0.511(5) 1 calc R U P A 1
H1AB_2 H 0.781655 0.665749 0.412443 0.068 Uiso 0.511(5) 1 calc R U P A 1
C2_2 C 0.8769(8) 0.6364(6) 0.3029(7) 0.0611(15) Uani 0.511(5) 1 d D U P A 1
H2A_2 H 0.814779 0.648584 0.254095 0.073 Uiso 0.511(5) 1 calc R U P A 1
H2AB_2 H 0.931315 0.683118 0.301859 0.073 Uiso 0.511(5) 1 calc R U P A 1
C3_2 C 0.9261(10) 0.5498(8) 0.2867(9) 0.0609(14) Uani 0.511(5) 1 d D U P A 1
H3A_2 H 1.004972 0.550224 0.307908 0.073 Uiso 0.511(5) 1 calc R U P A 1
H3AB_2 H 0.915443 0.534017 0.217349 0.073 Uiso 0.511(5) 1 calc R U P A 1
C4_2 C 0.8679(8) 0.4874(6) 0.3461(8) 0.0576(12) Uani 0.511(5) 1 d D U P A 1
H4A_2 H 0.822063 0.447820 0.303584 0.069 Uiso 0.511(5) 1 calc R U P A 1
H4AB_2 H 0.920925 0.452714 0.387979 0.069 Uiso 0.511(5) 1 calc R U P A 1
O1_12 O 0.7891(9) 0.5534(7) 0.4051(9) 0.0569(13) Uani 0.489(5) 1 d D U P A 2
C1_12 C 0.8829(7) 0.5448(7) 0.4721(7) 0.0575(14) Uani 0.489(5) 1 d D U P A 2
H1A_12 H 0.869219 0.505101 0.525283 0.069 Uiso 0.489(5) 1 calc R U P A 2
H1AB_12 H 0.906184 0.601413 0.499827 0.069 Uiso 0.489(5) 1 calc R U P A 2
C2_12 C 0.9669(8) 0.5084(7) 0.4128(7) 0.0591(15) Uani 0.489(5) 1 d D U P A 2
H2A_12 H 1.040575 0.527857 0.438209 0.071 Uiso 0.489(5) 1 calc R U P A 2
H2AB_12 H 0.965043 0.444621 0.413407 0.071 Uiso 0.489(5) 1 calc R U P A 2
C3_12 C 0.9378(10) 0.5418(10) 0.3138(8) 0.0604(14) Uani 0.489(5) 1 d D U P A 2
H3A_12 H 0.931281 0.494174 0.266091 0.073 Uiso 0.489(5) 1 calc R U P A 2
H3AB_12 H 0.992875 0.583396 0.295500 0.073 Uiso 0.489(5) 1 calc R U P A 2
C4_12 C 0.8282(8) 0.5860(7) 0.3198(8) 0.0585(13) Uani 0.489(5) 1 d D U P A 2
H4A_12 H 0.837239 0.649343 0.323730 0.070 Uiso 0.489(5) 1 calc R U P A 2
H4AB_12 H 0.777257 0.571921 0.262335 0.070 Uiso 0.489(5) 1 calc R U P A 2
O1_3 O 0.6088(18) 0.4323(11) 0.2199(10) 0.0673(12) Uani 0.555(6) 1 d D U P A 1
C1_3 C 0.6336(10) 0.3478(7) 0.1862(7) 0.0667(15) Uani 0.555(6) 1 d D U P A 1
H1A_3 H 0.571762 0.307871 0.190445 0.080 Uiso 0.555(6) 1 calc R U P A 1
H1AB_3 H 0.698837 0.323785 0.224076 0.080 Uiso 0.555(6) 1 calc R U P A 1
C2_3 C 0.6539(10) 0.3625(6) 0.0836(7) 0.0724(15) Uani 0.555(6) 1 d D U P A 1
H2A_3 H 0.587448 0.349906 0.039982 0.087 Uiso 0.555(6) 1 calc R U P A 1
H2AB_3 H 0.713006 0.324433 0.065970 0.087 Uiso 0.555(6) 1 calc R U P A 1
C3_3 C 0.6855(11) 0.4552(7) 0.0747(8) 0.0768(15) Uani 0.555(6) 1 d D U P A 1
H3A_3 H 0.764940 0.463165 0.089326 0.092 Uiso 0.555(6) 1 calc R U P A 1
H3AB_3 H 0.662621 0.477912 0.009246 0.092 Uiso 0.555(6) 1 calc R U P A 1
C4_3 C 0.6257(11) 0.4966(7) 0.1477(8) 0.0746(13) Uani 0.555(6) 1 d D U P A 1
H4A_3 H 0.667937 0.545657 0.177612 0.089 Uiso 0.555(6) 1 calc R U P A 1
H4AB_3 H 0.555024 0.518583 0.117709 0.089 Uiso 0.555(6) 1 calc R U P A 1
O1_13 O 0.610(2) 0.4302(14) 0.2189(12) 0.0678(13) Uani 0.445(6) 1 d D U P A 2
C1_13 C 0.5557(11) 0.4767(10) 0.1384(9) 0.0704(15) Uani 0.445(6) 1 d D U P A 2
H1A_13 H 0.562240 0.539693 0.149430 0.085 Uiso 0.445(6) 1 calc R U P A 2
H1AB_13 H 0.477633 0.461355 0.129601 0.085 Uiso 0.445(6) 1 calc R U P A 2
C2_13 C 0.6091(11) 0.4517(10) 0.0534(8) 0.0750(16) Uani 0.445(6) 1 d D U P A 2
H2A_13 H 0.613750 0.501576 0.009596 0.090 Uiso 0.445(6) 1 calc R U P A 2
H2AB_13 H 0.567761 0.405111 0.017520 0.090 Uiso 0.445(6) 1 calc R U P A 2
C3_13 C 0.7209(10) 0.4208(11) 0.0901(9) 0.0757(16) Uani 0.445(6) 1 d D U P A 2
H3A_13 H 0.747712 0.376428 0.047098 0.091 Uiso 0.445(6) 1 calc R U P A 2
H3AB_13 H 0.773656 0.468962 0.097840 0.091 Uiso 0.445(6) 1 calc R U P A 2
C4_13 C 0.6994(12) 0.3844(10) 0.1839(9) 0.0722(14) Uani 0.445(6) 1 d D U P A 2
H4A_13 H 0.681059 0.322418 0.176401 0.087 Uiso 0.445(6) 1 calc R U P A 2
H4AB_13 H 0.764946 0.389747 0.230656 0.087 Uiso 0.445(6) 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
P1_1 F2_1 1.621(2) . ?
P1_1 F1_1 1.630(2) . ?
P1_1 N2_1 1.802(3) . ?
P1_1 C9_1 1.965(4) . ?
P1_1 C7_1 1.980(4) . ?
P1_1 C5_1 1.982(5) . ?
K1_1 O1_12 2.651(12) . ?
K1_1 O1_3 2.683(14) . ?
K1_1 F14_1 2.685(2) . ?
K1_1 O1_2 2.697(11) . ?
K1_1 O1_13 2.707(17) . ?
K1_1 F1_1 2.779(2) 3_666 ?
K1_1 F9_1 2.803(3) 3_666 ?
K1_1 C2_1 2.919(4) 3_666 ?
K1_1 C2_1 3.009(4) . ?
K1_1 C4_2 3.502(9) . ?
K1_1 K1_1 3.8660(17) 3_666 ?
N1_1 C2_1 1.352(5) . ?
N1_1 C4_1 1.383(6) . ?
N1_1 C1_1 1.461(6) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
N2_1 C2_1 1.394(5) . ?
N2_1 C3_1 1.402(5) . ?
F3_1 C5_1 1.359(5) . ?
C3_1 C4_1 1.344(7) . ?
C3_1 H3_1 0.9500 . ?
F4_1 C5_1 1.370(5) . ?
C4_1 H4_1 0.9500 . ?
F5_1 C6_1 1.332(6) . ?
C5_1 C6_1 1.553(6) . ?
F6_1 C6_1 1.338(5) . ?
C6_1 F7_1 1.327(6) . ?
C7_1 F8_1 1.344(5) . ?
C7_1 F9_1 1.375(5) . ?
C7_1 C8_1 1.545(6) . ?
C8_1 F10_1 1.320(6) . ?
C8_1 F11_1 1.333(5) . ?
C8_1 F12_1 1.341(5) . ?
C9_1 F13_1 1.361(5) . ?
C9_1 F14_1 1.387(5) . ?
C9_1 C10_1 1.536(6) . ?
C10_1 F16_1 1.320(5) . ?
C10_1 F17_1 1.337(5) . ?
C10_1 F15_1 1.333(5) . ?
O1_2 C4_2 1.419(11) . ?
O1_2 C1_2 1.439(11) . ?
C1_2 C2_2 1.499(11) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.499(11) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.503(11) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
O1_12 C1_12 1.418(12) . ?
O1_12 C4_12 1.419(11) . ?
C1_12 C2_12 1.499(11) . ?
C1_12 H1A_12 0.9900 . ?
C1_12 H1AB_12 0.9900 . ?
C2_12 C3_12 1.480(11) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2AB_12 0.9900 . ?
C3_12 C4_12 1.528(11) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3AB_12 0.9900 . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4AB_12 0.9900 . ?
O1_3 C1_3 1.436(13) . ?
O1_3 C4_3 1.445(12) . ?
C1_3 C2_3 1.490(10) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C3_3 1.498(11) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2AB_3 0.9900 . ?
C3_3 C4_3 1.463(11) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3AB_3 0.9900 . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
O1_13 C4_13 1.437(13) . ?
O1_13 C1_13 1.440(14) . ?
C1_13 C2_13 1.464(11) . ?
C1_13 H1A_13 0.9900 . ?
C1_13 H1AB_13 0.9900 . ?
C2_13 C3_13 1.503(12) . ?
C2_13 H2A_13 0.9900 . ?
C2_13 H2AB_13 0.9900 . ?
C3_13 C4_13 1.470(12) . ?
C3_13 H3A_13 0.9900 . ?
C3_13 H3AB_13 0.9900 . ?
C4_13 H4A_13 0.9900 . ?
C4_13 H4AB_13 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
F2_1 P1_1 F1_1 177.81(13) . . ?
F2_1 P1_1 N2_1 90.66(14) . . ?
F1_1 P1_1 N2_1 91.53(13) . . ?
F2_1 P1_1 C9_1 91.38(15) . . ?
F1_1 P1_1 C9_1 88.77(14) . . ?
N2_1 P1_1 C9_1 88.63(16) . . ?
F2_1 P1_1 C7_1 91.76(15) . . ?
F1_1 P1_1 C7_1 88.20(15) . . ?
N2_1 P1_1 C7_1 88.72(17) . . ?
C9_1 P1_1 C7_1 175.92(18) . . ?
F2_1 P1_1 C5_1 86.92(16) . . ?
F1_1 P1_1 C5_1 90.89(15) . . ?
N2_1 P1_1 C5_1 177.56(17) . . ?
C9_1 P1_1 C5_1 91.15(19) . . ?
C7_1 P1_1 C5_1 91.63(19) . . ?
O1_12 K1_1 F14_1 74.5(2) . . ?
O1_3 K1_1 F14_1 78.3(3) . . ?
O1_3 K1_1 O1_2 86.7(6) . . ?
F14_1 K1_1 O1_2 79.9(2) . . ?
O1_12 K1_1 O1_13 88.9(7) . . ?
F14_1 K1_1 O1_13 79.0(4) . . ?
O1_12 K1_1 F1_1 131.9(2) . 3_666 ?
O1_3 K1_1 F1_1 111.8(4) . 3_666 ?
F14_1 K1_1 F1_1 149.79(7) . 3_666 ?
O1_2 K1_1 F1_1 127.5(2) . 3_666 ?
O1_13 K1_1 F1_1 111.4(5) . 3_666 ?
O1_3 K1_1 F9_1 103.6(3) . 3_666 ?
F14_1 K1_1 F9_1 148.36(8) . 3_666 ?
O1_2 K1_1 F9_1 68.7(2) . 3_666 ?
F1_1 K1_1 F9_1 59.45(7) 3_666 3_666 ?
O1_3 K1_1 C2_1 161.0(3) . 3_666 ?
F14_1 K1_1 C2_1 119.92(10) . 3_666 ?
O1_2 K1_1 C2_1 91.2(3) . 3_666 ?
F1_1 K1_1 C2_1 55.66(9) 3_666 3_666 ?
F9_1 K1_1 C2_1 58.37(10) 3_666 3_666 ?
O1_12 K1_1 C2_1 131.2(2) . . ?
O1_3 K1_1 C2_1 95.7(4) . . ?
F14_1 K1_1 C2_1 59.26(9) . . ?
O1_2 K1_1 C2_1 137.4(2) . . ?
O1_13 K1_1 C2_1 96.2(5) . . ?
F1_1 K1_1 C2_1 90.88(9) 3_666 . ?
F9_1 K1_1 C2_1 148.94(10) 3_666 . ?
C2_1 K1_1 C2_1 98.60(10) 3_666 . ?
O1_3 K1_1 C4_2 69.7(5) . . ?
F14_1 K1_1 C4_2 90.15(17) . . ?
O1_2 K1_1 C4_2 21.9(2) . . ?
F1_1 K1_1 C4_2 120.02(17) 3_666 . ?
F9_1 K1_1 C4_2 62.19(17) 3_666 . ?
C2_1 K1_1 C4_2 102.92(19) 3_666 . ?
C2_1 K1_1 C4_2 148.71(18) . . ?
O1_3 K1_1 K1_1 142.2(5) . 3_666 ?
F14_1 K1_1 K1_1 88.79(6) . 3_666 ?
O1_2 K1_1 K1_1 126.1(2) . 3_666 ?
F1_1 K1_1 K1_1 65.55(5) 3_666 3_666 ?
F9_1 K1_1 K1_1 105.70(6) 3_666 3_666 ?
C2_1 K1_1 K1_1 50.31(8) 3_666 3_666 ?
C2_1 K1_1 K1_1 48.30(8) . 3_666 ?
C4_2 K1_1 K1_1 146.50(18) . 3_666 ?
C2_1 N1_1 C4_1 112.7(4) . . ?
C2_1 N1_1 C1_1 122.4(4) . . ?
C4_1 N1_1 C1_1 124.9(4) . . ?
N1_1 C1_1 H1A_1 109.5 . . ?
N1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
N1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 N2_1 C3_1 110.4(3) . . ?
C2_1 N2_1 P1_1 123.8(2) . . ?
C3_1 N2_1 P1_1 125.8(3) . . ?
N1_1 C2_1 N2_1 103.2(3) . . ?
N1_1 C2_1 K1_1 127.7(3) . 3_666 ?
N2_1 C2_1 K1_1 116.7(2) . 3_666 ?
N1_1 C2_1 K1_1 106.4(3) . . ?
N2_1 C2_1 K1_1 121.0(2) . . ?
K1_1 C2_1 K1_1 81.40(10) 3_666 . ?
C4_1 C3_1 N2_1 106.8(4) . . ?
C4_1 C3_1 H3_1 126.6 . . ?
N2_1 C3_1 H3_1 126.6 . . ?
C3_1 C4_1 N1_1 106.9(4) . . ?
C3_1 C4_1 H4_1 126.6 . . ?
N1_1 C4_1 H4_1 126.6 . . ?
F3_1 C5_1 F4_1 103.8(3) . . ?
F3_1 C5_1 C6_1 105.0(4) . . ?
F4_1 C5_1 C6_1 104.4(4) . . ?
F3_1 C5_1 P1_1 109.7(3) . . ?
F4_1 C5_1 P1_1 109.3(3) . . ?
C6_1 C5_1 P1_1 122.9(3) . . ?
F7_1 C6_1 F5_1 106.9(4) . . ?
F7_1 C6_1 F6_1 107.3(4) . . ?
F5_1 C6_1 F6_1 107.0(4) . . ?
F7_1 C6_1 C5_1 113.0(4) . . ?
F5_1 C6_1 C5_1 112.8(4) . . ?
F6_1 C6_1 C5_1 109.6(4) . . ?
F8_1 C7_1 F9_1 104.1(3) . . ?
F8_1 C7_1 C8_1 106.0(3) . . ?
F9_1 C7_1 C8_1 103.2(4) . . ?
F8_1 C7_1 P1_1 112.5(3) . . ?
F9_1 C7_1 P1_1 109.1(3) . . ?
C8_1 C7_1 P1_1 120.4(3) . . ?
F10_1 C8_1 F11_1 107.6(4) . . ?
F10_1 C8_1 F12_1 107.4(4) . . ?
F11_1 C8_1 F12_1 106.6(4) . . ?
F10_1 C8_1 C7_1 113.3(4) . . ?
F11_1 C8_1 C7_1 111.9(4) . . ?
F12_1 C8_1 C7_1 109.8(4) . . ?
C7_1 F9_1 K1_1 121.3(2) . 3_666 ?
F13_1 C9_1 F14_1 103.2(3) . . ?
F13_1 C9_1 C10_1 105.7(3) . . ?
F14_1 C9_1 C10_1 102.7(3) . . ?
F13_1 C9_1 P1_1 112.4(3) . . ?
F14_1 C9_1 P1_1 109.2(2) . . ?
C10_1 C9_1 P1_1 121.8(3) . . ?
F16_1 C10_1 F17_1 107.7(4) . . ?
F16_1 C10_1 F15_1 107.6(4) . . ?
F17_1 C10_1 F15_1 107.3(4) . . ?
F16_1 C10_1 C9_1 113.2(4) . . ?
F17_1 C10_1 C9_1 111.3(4) . . ?
F15_1 C10_1 C9_1 109.6(4) . . ?
C9_1 F14_1 K1_1 149.9(2) . . ?
P1_1 F1_1 K1_1 129.73(11) . 3_666 ?
C4_2 O1_2 C1_2 107.4(9) . . ?
C4_2 O1_2 K1_1 112.9(7) . . ?
C1_2 O1_2 K1_1 131.2(7) . . ?
O1_2 C1_2 C2_2 104.8(8) . . ?
O1_2 C1_2 H1A_2 110.8 . . ?
C2_2 C1_2 H1A_2 110.8 . . ?
O1_2 C1_2 H1AB_2 110.8 . . ?
C2_2 C1_2 H1AB_2 110.8 . . ?
H1A_2 C1_2 H1AB_2 108.9 . . ?
C3_2 C2_2 C1_2 101.2(8) . . ?
C3_2 C2_2 H2A_2 111.5 . . ?
C1_2 C2_2 H2A_2 111.5 . . ?
C3_2 C2_2 H2AB_2 111.5 . . ?
C1_2 C2_2 H2AB_2 111.5 . . ?
H2A_2 C2_2 H2AB_2 109.3 . . ?
C2_2 C3_2 C4_2 105.6(8) . . ?
C2_2 C3_2 H3A_2 110.6 . . ?
C4_2 C3_2 H3A_2 110.6 . . ?
C2_2 C3_2 H3AB_2 110.6 . . ?
C4_2 C3_2 H3AB_2 110.6 . . ?
H3A_2 C3_2 H3AB_2 108.7 . . ?
O1_2 C4_2 C3_2 106.8(8) . . ?
O1_2 C4_2 K1_1 45.2(6) . . ?
C3_2 C4_2 K1_1 133.8(7) . . ?
O1_2 C4_2 H4A_2 110.4 . . ?
C3_2 C4_2 H4A_2 110.4 . . ?
K1_1 C4_2 H4A_2 66.7 . . ?
O1_2 C4_2 H4AB_2 110.4 . . ?
C3_2 C4_2 H4AB_2 110.4 . . ?
K1_1 C4_2 H4AB_2 114.0 . . ?
H4A_2 C4_2 H4AB_2 108.6 . . ?
C1_12 O1_12 C4_12 104.8(9) . . ?
C1_12 O1_12 K1_1 127.7(8) . . ?
C4_12 O1_12 K1_1 123.4(8) . . ?
O1_12 C1_12 C2_12 104.0(8) . . ?
O1_12 C1_12 H1A_12 111.0 . . ?
C2_12 C1_12 H1A_12 111.0 . . ?
O1_12 C1_12 H1AB_12 111.0 . . ?
C2_12 C1_12 H1AB_12 111.0 . . ?
H1A_12 C1_12 H1AB_12 109.0 . . ?
C3_12 C2_12 C1_12 105.3(8) . . ?
C3_12 C2_12 H2A_12 110.7 . . ?
C1_12 C2_12 H2A_12 110.7 . . ?
C3_12 C2_12 H2AB_12 110.7 . . ?
C1_12 C2_12 H2AB_12 110.7 . . ?
H2A_12 C2_12 H2AB_12 108.8 . . ?
C2_12 C3_12 C4_12 103.8(8) . . ?
C2_12 C3_12 H3A_12 111.0 . . ?
C4_12 C3_12 H3A_12 111.0 . . ?
C2_12 C3_12 H3AB_12 111.0 . . ?
C4_12 C3_12 H3AB_12 111.0 . . ?
H3A_12 C3_12 H3AB_12 109.0 . . ?
O1_12 C4_12 C3_12 105.4(8) . . ?
O1_12 C4_12 H4A_12 110.7 . . ?
C3_12 C4_12 H4A_12 110.7 . . ?
O1_12 C4_12 H4AB_12 110.7 . . ?
C3_12 C4_12 H4AB_12 110.7 . . ?
H4A_12 C4_12 H4AB_12 108.8 . . ?
C1_3 O1_3 C4_3 110.6(9) . . ?
C1_3 O1_3 K1_1 123.9(8) . . ?
C4_3 O1_3 K1_1 122.4(11) . . ?
O1_3 C1_3 C2_3 103.6(8) . . ?
O1_3 C1_3 H1A_3 111.0 . . ?
C2_3 C1_3 H1A_3 111.0 . . ?
O1_3 C1_3 H1AB_3 111.0 . . ?
C2_3 C1_3 H1AB_3 111.0 . . ?
H1A_3 C1_3 H1AB_3 109.0 . . ?
C1_3 C2_3 C3_3 107.3(8) . . ?
C1_3 C2_3 H2A_3 110.3 . . ?
C3_3 C2_3 H2A_3 110.3 . . ?
C1_3 C2_3 H2AB_3 110.3 . . ?
C3_3 C2_3 H2AB_3 110.3 . . ?
H2A_3 C2_3 H2AB_3 108.5 . . ?
C4_3 C3_3 C2_3 102.0(8) . . ?
C4_3 C3_3 H3A_3 111.4 . . ?
C2_3 C3_3 H3A_3 111.4 . . ?
C4_3 C3_3 H3AB_3 111.4 . . ?
C2_3 C3_3 H3AB_3 111.4 . . ?
H3A_3 C3_3 H3AB_3 109.2 . . ?
O1_3 C4_3 C3_3 107.4(9) . . ?
O1_3 C4_3 H4A_3 110.2 . . ?
C3_3 C4_3 H4A_3 110.2 . . ?
O1_3 C4_3 H4AB_3 110.2 . . ?
C3_3 C4_3 H4AB_3 110.2 . . ?
H4A_3 C4_3 H4AB_3 108.5 . . ?
C4_13 O1_13 C1_13 107.4(11) . . ?
C4_13 O1_13 K1_1 123.9(13) . . ?
C1_13 O1_13 K1_1 124.4(9) . . ?
O1_13 C1_13 C2_13 106.2(10) . . ?
O1_13 C1_13 H1A_13 110.5 . . ?
C2_13 C1_13 H1A_13 110.5 . . ?
O1_13 C1_13 H1AB_13 110.5 . . ?
C2_13 C1_13 H1AB_13 110.5 . . ?
H1A_13 C1_13 H1AB_13 108.7 . . ?
C1_13 C2_13 C3_13 106.6(9) . . ?
C1_13 C2_13 H2A_13 110.4 . . ?
C3_13 C2_13 H2A_13 110.4 . . ?
C1_13 C2_13 H2AB_13 110.4 . . ?
C3_13 C2_13 H2AB_13 110.4 . . ?
H2A_13 C2_13 H2AB_13 108.6 . . ?
C4_13 C3_13 C2_13 100.3(9) . . ?
C4_13 C3_13 H3A_13 111.7 . . ?
C2_13 C3_13 H3A_13 111.7 . . ?
C4_13 C3_13 H3AB_13 111.7 . . ?
C2_13 C3_13 H3AB_13 111.7 . . ?
H3A_13 C3_13 H3AB_13 109.5 . . ?
O1_13 C4_13 C3_13 109.0(10) . . ?
O1_13 C4_13 H4A_13 109.9 . . ?
C3_13 C4_13 H4A_13 109.9 . . ?
O1_13 C4_13 H4AB_13 109.9 . . ?
C3_13 C4_13 H4AB_13 109.9 . . ?
H4A_13 C4_13 H4AB_13 108.3 . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2252895'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C20 H10 F34 K2 N4 P2 Se2'
_chemical_formula_sum            'C20 H10 F34 K2 N4 P2 Se2'
_chemical_formula_weight         1250.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   11.4047(4)
_cell_length_b                   12.8031(5)
_cell_length_c                   14.8702(9)
_cell_angle_alpha                112.761(5)
_cell_angle_beta                 101.065(4)
_cell_angle_gamma                92.038(3)
_cell_volume                     1950.45(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10607
_cell_measurement_theta_min      3.2470
_cell_measurement_theta_max      73.0430

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.129
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.869
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.725
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.466
_oxdiff_exptl_absorpt_empirical_full_max 2.285
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37310
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.306
_diffrn_reflns_theta_max         67.739
_diffrn_reflns_theta_full        67.739
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7051
_reflns_number_gt                5313
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Disordered Difluorobenzene solvent contribution to the calculated structure factors was calculated and removed with PLATON SQUEZZE.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1644P)²+5.4860P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         7051
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.2607
_refine_ls_wR_factor_gt          0.2445
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Se01 Se 0.91063(8) -0.12967(7) 0.46881(7) 0.0388(3) Uani 1 1 d . . . . .
Se02 Se 0.34539(8) -0.11551(8) 0.32225(7) 0.0413(3) Uani 1 1 d . . . . .
K003 K 1.04309(19) -0.09401(17) 0.30378(16) 0.0492(5) Uani 1 1 d . . . . .
K004 K 0.61986(19) -0.10796(19) 0.45488(16) 0.0523(6) Uani 1 1 d . . . . .
P005 P 0.81082(18) -0.38804(17) 0.21039(16) 0.0335(5) Uani 1 1 d . . . . .
P006 P 0.5257(2) 0.14638(18) 0.31424(18) 0.0382(5) Uani 1 1 d . . . . .
F007 F 1.0471(4) -0.3153(4) 0.3097(4) 0.0423(12) Uani 1 1 d . . . . .
F008 F 0.7905(4) -0.5253(4) 0.1693(3) 0.0386(11) Uani 1 1 d . . . . .
F009 F 0.8316(4) -0.2508(4) 0.2490(3) 0.0366(11) Uani 1 1 d . . . . .
F00A F 0.5471(4) 0.1911(4) 0.2306(4) 0.0430(12) Uani 1 1 d . . . . .
F00B F 1.0190(4) -0.3413(4) 0.1552(4) 0.0408(11) Uani 1 1 d . . . . .
F00C F 0.8502(5) -0.4752(4) 0.0208(4) 0.0410(11) Uani 1 1 d . . . . .
F00D F 0.5868(4) -0.3221(4) 0.1655(4) 0.0453(12) Uani 1 1 d . . . . .
F00E F 0.6410(4) -0.3052(4) 0.3178(4) 0.0444(12) Uani 1 1 d . . . . .
F00F F 0.5106(5) 0.1040(4) 0.4011(4) 0.0425(12) Uani 1 1 d . . . . .
F00G F 0.6632(4) -0.4659(4) 0.0241(4) 0.0417(11) Uani 1 1 d . . . . .
F00H F 0.5430(5) -0.5618(4) 0.1078(4) 0.0497(13) Uani 1 1 d . . . . .
F00I F 1.1630(5) -0.4745(5) 0.2060(4) 0.0479(13) Uani 1 1 d . . . . .
F00J F 1.0013(5) -0.5786(4) 0.1045(4) 0.0486(13) Uani 1 1 d . . . . .
F00K F 0.7328(5) 0.2976(4) 0.3916(4) 0.0482(13) Uani 1 1 d . . . . .
F00L F 0.5700(5) 0.3786(4) 0.4028(4) 0.0498(13) Uani 1 1 d . . . . .
F00M F 1.0310(5) -0.5425(5) 0.2607(4) 0.0526(14) Uani 1 1 d . . . . .
F00N F 0.7543(6) -0.3434(5) -0.0602(4) 0.0532(14) Uani 1 1 d . . . . .
F00O F 0.7498(5) 0.1005(5) 0.3893(4) 0.0532(14) Uani 1 1 d . . . . .
F00P F 0.5934(5) -0.5279(5) 0.2646(5) 0.0573(15) Uani 1 1 d . . . . .
F00Q F 0.2854(5) 0.1287(4) 0.3095(5) 0.0533(14) Uani 1 1 d . . . . .
F00R F 0.8788(5) -0.2367(5) 0.0758(4) 0.0541(14) Uani 1 1 d . . . . .
F00S F 0.7841(5) 0.1578(5) 0.2293(4) 0.0524(14) Uani 1 1 d . . . . .
F00T F 0.6342(5) -0.0493(4) 0.2811(5) 0.0535(15) Uani 1 1 d . . . . .
F00U F 0.3776(6) 0.2914(5) 0.4170(5) 0.0590(15) Uani 1 1 d . . . . .
F00V F 0.6761(5) 0.0006(5) 0.1284(4) 0.0563(14) Uani 1 1 d . . . . .
F00W F 0.2975(6) 0.1851(5) 0.1550(5) 0.0667(18) Uani 1 1 d . . . . .
F00X F 0.3895(5) 0.3527(5) 0.2559(5) 0.0590(16) Uani 1 1 d . . . . .
F00Y F 0.4460(5) -0.4502(5) 0.2098(5) 0.0567(15) Uani 1 1 d . . . . .
F00Z F 0.6894(5) -0.2395(4) 0.0671(4) 0.0507(13) Uani 1 1 d . . . . .
F010 F 0.5542(6) 0.3191(5) 0.5629(5) 0.0651(17) Uani 1 1 d . . . . .
F011 F 0.7235(6) 0.2509(6) 0.5517(5) 0.0668(17) Uani 1 1 d . . . . .
F012 F 0.8356(5) -0.0012(5) 0.2345(5) 0.0663(18) Uani 1 1 d . . . . .
F013 F 0.7108(7) 0.4261(5) 0.5742(5) 0.075(2) Uani 1 1 d . . . . .
F014 F 0.2147(5) 0.3001(5) 0.2678(6) 0.076(2) Uani 1 1 d . . . . .
N015 N 0.8453(6) -0.3797(5) 0.3399(5) 0.0338(15) Uani 1 1 d . . . . .
N016 N 0.9058(7) -0.3294(6) 0.5031(6) 0.0407(17) Uani 1 1 d . . . . .
N017 N 0.4361(6) 0.0137(6) 0.2138(6) 0.0403(17) Uani 1 1 d . . . . .
N018 N 0.3432(7) -0.1580(7) 0.1233(6) 0.0460(19) Uani 1 1 d . . . . .
C019 C 0.9858(8) -0.3883(6) 0.2150(6) 0.0359(18) Uani 1 1 d . . . . .
C01A C 0.7733(8) -0.4065(7) 0.0691(6) 0.0389(19) Uani 1 1 d . . . . .
C01B C 0.8855(7) -0.2876(7) 0.4340(7) 0.0370(19) Uani 1 1 d . . . . .
C01C C 0.6417(8) -0.3773(7) 0.2189(6) 0.0388(19) Uani 1 1 d . . . . .
C01D C 0.8382(8) -0.4780(7) 0.3608(7) 0.040(2) Uani 1 1 d . . . . .
H01D H 0.812363 -0.553756 0.312580 0.048 Uiso 1 1 calc R U . . .
C01E C 1.0454(7) -0.5007(8) 0.1958(7) 0.0387(19) Uani 1 1 d . . . . .
C01F C 0.3811(7) -0.0807(7) 0.2188(7) 0.041(2) Uani 1 1 d . . . . .
C01G C 0.3740(9) 0.2131(8) 0.3233(8) 0.047(2) Uani 1 1 d . . . . .
C01H C 0.6682(9) 0.0615(8) 0.2997(7) 0.044(2) Uani 1 1 d . . . . .
C01I C 0.6220(9) 0.2907(7) 0.4135(7) 0.042(2) Uani 1 1 d . . . . .
C01J C 0.8737(8) -0.4471(8) 0.4591(7) 0.046(2) Uani 1 1 d . . . . .
H01J H 0.876550 -0.496592 0.493127 0.056 Uiso 1 1 calc R U . . .
C01K C 0.5547(8) -0.4820(9) 0.1996(8) 0.050(2) Uani 1 1 d . . . . .
C01L C 0.4278(9) -0.0097(8) 0.1137(7) 0.047(2) Uani 1 1 d . . . . .
H01L H 0.456527 0.041448 0.088300 0.056 Uiso 1 1 calc R U . . .
C01M C 0.3193(9) 0.2633(9) 0.2477(10) 0.055(3) Uani 1 1 d . . . . .
C01N C 0.6506(12) 0.3206(9) 0.5276(9) 0.060(3) Uani 1 1 d . . . . .
C01O C 0.7734(9) -0.3046(8) 0.0380(7) 0.047(2) Uani 1 1 d . . . . .
C01P C 0.3723(9) -0.1171(9) 0.0575(8) 0.055(3) Uani 1 1 d . . . . .
H01P H 0.356930 -0.155905 -0.013199 0.066 Uiso 1 1 calc R U . . .
C01Q C 0.7402(9) 0.0550(8) 0.2218(8) 0.050(2) Uani 1 1 d . . . . .
C01R C 0.9595(9) -0.2639(10) 0.6090(8) 0.056(3) Uani 1 1 d . . . . .
H01A H 1.033649 -0.217589 0.615903 0.085 Uiso 1 1 calc R U . . .
H01B H 0.978216 -0.316177 0.642037 0.085 Uiso 1 1 calc R U . . .
H01C H 0.902695 -0.213775 0.640145 0.085 Uiso 1 1 calc R U . . .
C01S C 0.2857(10) -0.2766(8) 0.0914(8) 0.053(2) Uani 1 1 d . . . . .
H01E H 0.259914 -0.312081 0.018296 0.079 Uiso 1 1 calc R U . . .
H01F H 0.215587 -0.274994 0.120890 0.079 Uiso 1 1 calc R U . . .
H01G H 0.343660 -0.320890 0.114018 0.079 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
Se01 C01B 1.879(8) . ?
Se01 K003 3.279(3) . ?
Se01 K004 3.311(2) . ?
Se01 K003 3.410(2) 2_756 ?
Se02 C01F 1.868(10) . ?
Se02 K004 3.341(2) . ?
Se02 K004 3.377(2) 2_656 ?
Se02 K003 3.435(2) 1_455 ?
K003 F009 2.854(5) . ?
K003 F007 2.870(6) . ?
K003 F012 2.878(6) . ?
K003 F00B 3.046(5) . ?
K003 F00R 3.296(6) . ?
K003 C019 3.466(8) . ?
K003 K004 4.600(3) 2_756 ?
K004 F00E 2.615(5) . ?
K004 F00F 2.819(6) 2_656 ?
K004 F00T 2.988(7) . ?
K004 F010 3.191(7) 2_656 ?
K004 F00F 3.331(5) . ?
K004 K004 3.999(4) 2_656 ?
P005 F008 1.613(5) . ?
P005 F009 1.615(5) . ?
P005 N015 1.849(7) . ?
P005 C01C 1.963(9) . ?
P005 C01A 1.979(9) . ?
P005 C019 1.983(9) . ?
P006 F00A 1.610(6) . ?
P006 F00F 1.617(6) . ?
P006 N017 1.868(7) . ?
P006 C01G 1.961(10) . ?
P006 C01I 1.981(9) . ?
P006 C01H 1.986(9) . ?
F007 C019 1.379(9) . ?
F00B C019 1.351(10) . ?
F00C C01A 1.367(10) . ?
F00D C01C 1.341(10) . ?
F00E C01C 1.403(9) . ?
F00G C01A 1.349(10) . ?
F00H C01K 1.328(11) . ?
F00I C01E 1.337(10) . ?
F00J C01E 1.322(10) . ?
F00K C01I 1.372(11) . ?
F00L C01I 1.339(10) . ?
F00M C01E 1.303(10) . ?
F00N C01O 1.318(11) . ?
F00O C01H 1.366(11) . ?
F00P C01K 1.331(12) . ?
F00Q C01G 1.378(10) . ?
F00R C01O 1.343(11) . ?
F00S C01Q 1.346(12) . ?
F00T C01H 1.362(10) . ?
F00U C01G 1.358(12) . ?
F00V C01Q 1.331(11) . ?
F00W C01M 1.322(13) . ?
F00X C01M 1.324(11) . ?
F00Y C01K 1.337(11) . ?
F00Z C01O 1.318(11) . ?
F010 C01N 1.308(14) . ?
F011 C01N 1.343(13) . ?
F012 C01Q 1.349(11) . ?
F013 C01N 1.344(12) . ?
F014 C01M 1.342(11) . ?
N015 C01D 1.412(11) . ?
N015 C01B 1.414(10) . ?
N016 C01B 1.319(12) . ?
N016 C01J 1.392(12) . ?
N016 C01R 1.459(12) . ?
N017 C01F 1.375(11) . ?
N017 C01L 1.383(12) . ?
N018 C01F 1.353(11) . ?
N018 C01P 1.360(13) . ?
N018 C01S 1.488(12) . ?
C019 C01E 1.562(11) . ?
C01A C01O 1.544(13) . ?
C01C C01K 1.537(13) . ?
C01D C01J 1.330(13) . ?
C01D H01D 0.9500 . ?
C01G C01M 1.545(15) . ?
C01H C01Q 1.524(14) . ?
C01I C01N 1.552(15) . ?
C01J H01J 0.9500 . ?
C01L C01P 1.355(14) . ?
C01L H01L 0.9500 . ?
C01P H01P 0.9500 . ?
C01R H01A 0.9800 . ?
C01R H01B 0.9800 . ?
C01R H01C 0.9800 . ?
C01S H01E 0.9800 . ?
C01S H01F 0.9800 . ?
C01S H01G 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
C01B Se01 K003 106.9(3) . . ?
C01B Se01 K004 91.7(2) . . ?
K003 Se01 K004 120.66(6) . . ?
C01B Se01 K003 130.6(3) . 2_756 ?
K003 Se01 K003 116.36(5) . 2_756 ?
K004 Se01 K003 86.36(5) . 2_756 ?
C01F Se02 K004 101.8(3) . . ?
C01F Se02 K004 115.5(3) . 2_656 ?
K004 Se02 K004 73.07(6) . 2_656 ?
C01F Se02 K003 104.4(3) . 1_455 ?
K004 Se02 K003 151.20(6) . 1_455 ?
K004 Se02 K003 84.94(5) 2_656 1_455 ?
F009 K003 F007 56.76(14) . . ?
F009 K003 F012 69.91(16) . . ?
F007 K003 F012 126.60(17) . . ?
F009 K003 F00B 56.90(13) . . ?
F007 K003 F00B 42.43(14) . . ?
F012 K003 F00B 105.86(17) . . ?
F009 K003 Se01 57.16(10) . . ?
F007 K003 Se01 64.87(11) . . ?
F012 K003 Se01 89.77(15) . . ?
F00B K003 Se01 99.41(11) . . ?
F009 K003 F00R 53.58(14) . . ?
F007 K003 F00R 83.84(14) . . ?
F012 K003 F00R 60.99(17) . . ?
F00B K003 F00R 46.80(14) . . ?
Se01 K003 F00R 110.28(12) . . ?
F009 K003 Se01 116.33(12) . 2_756 ?
F007 K003 Se01 115.25(12) . 2_756 ?
F012 K003 Se01 89.32(15) . 2_756 ?
F00B K003 Se01 157.64(13) . 2_756 ?
Se01 K003 Se01 63.64(5) . 2_756 ?
F00R K003 Se01 150.19(12) . 2_756 ?
F009 K003 Se02 135.31(11) . 1_655 ?
F007 K003 Se02 80.90(11) . 1_655 ?
F012 K003 Se02 147.82(16) . 1_655 ?
F00B K003 Se02 82.96(10) . 1_655 ?
Se01 K003 Se02 119.82(7) . 1_655 ?
F00R K003 Se02 113.46(12) . 1_655 ?
Se01 K003 Se02 92.91(5) 2_756 1_655 ?
F009 K003 C019 45.60(17) . . ?
F007 K003 C019 22.73(17) . . ?
F012 K003 C019 110.4(2) . . ?
F00B K003 C019 22.80(17) . . ?
Se01 K003 C019 77.16(16) . . ?
F00R K003 C019 61.14(18) . . ?
Se01 K003 C019 136.06(17) 2_756 . ?
Se02 K003 C019 89.79(15) 1_655 . ?
F009 K003 K004 147.11(13) . 2_756 ?
F007 K003 K004 101.81(11) . 2_756 ?
F012 K003 K004 126.61(14) . 2_756 ?
F00B K003 K004 126.27(11) . 2_756 ?
Se01 K003 K004 92.17(6) . 2_756 ?
F00R K003 K004 156.93(13) . 2_756 ?
Se01 K003 K004 45.92(4) 2_756 2_756 ?
Se02 K003 K004 47.00(4) 1_655 2_756 ?
C019 K003 K004 121.97(15) . 2_756 ?
F00E K004 F00F 118.66(18) . 2_656 ?
F00E K004 F00T 77.63(17) . . ?
F00F K004 F00T 147.19(16) 2_656 . ?
F00E K004 F010 64.63(17) . 2_656 ?
F00F K004 F010 55.49(16) 2_656 2_656 ?
F00T K004 F010 123.08(17) . 2_656 ?
F00E K004 Se01 72.18(12) . . ?
F00F K004 Se01 126.89(13) 2_656 . ?
F00T K004 Se01 84.12(12) . . ?
F010 K004 Se01 119.19(14) 2_656 . ?
F00E K004 F00F 123.03(17) . . ?
F00F K004 F00F 99.34(13) 2_656 . ?
F00T K004 F00F 50.94(14) . . ?
F010 K004 F00F 121.19(16) 2_656 . ?
Se01 K004 F00F 117.72(11) . . ?
F00E K004 Se02 89.38(12) . . ?
F00F K004 Se02 82.24(12) 2_656 . ?
F00T K004 Se02 68.97(11) . . ?
F010 K004 Se02 69.64(13) 2_656 . ?
Se01 K004 Se02 150.28(8) . . ?
F00F K004 Se02 53.60(9) . . ?
F00E K004 Se02 161.57(14) . 2_656 ?
F00F K004 Se02 57.25(11) 2_656 2_656 ?
F00T K004 Se02 115.79(12) . 2_656 ?
F010 K004 Se02 112.46(13) 2_656 2_656 ?
Se01 K004 Se02 95.78(6) . 2_656 ?
F00F K004 Se02 74.70(10) . 2_656 ?
Se02 K004 Se02 106.93(6) . 2_656 ?
F00E K004 K004 142.39(15) . 2_656 ?
F00F K004 K004 55.28(11) 2_656 2_656 ?
F00T K004 K004 93.87(13) . 2_656 ?
F010 K004 K004 91.84(14) 2_656 2_656 ?
Se01 K004 K004 144.15(10) . 2_656 ?
F00F K004 K004 44.07(10) . 2_656 ?
Se02 K004 K004 53.89(5) . 2_656 ?
Se02 K004 K004 53.05(5) 2_656 2_656 ?
F00E K004 K003 118.36(12) . 2_756 ?
F00F K004 K003 92.39(12) 2_656 2_756 ?
F00T K004 K003 104.69(12) . 2_756 ?
F010 K004 K003 130.03(14) 2_656 2_756 ?
Se01 K004 K003 47.72(4) . 2_756 ?
F00F K004 K003 99.08(10) . 2_756 ?
Se02 K004 K003 150.25(7) . 2_756 ?
Se02 K004 K003 48.06(4) 2_656 2_756 ?
K004 K004 K003 99.26(7) 2_656 2_756 ?
F008 P005 F009 178.6(3) . . ?
F008 P005 N015 89.3(3) . . ?
F009 P005 N015 92.0(3) . . ?
F008 P005 C01C 91.7(3) . . ?
F009 P005 C01C 88.8(3) . . ?
N015 P005 C01C 88.4(3) . . ?
F008 P005 C01A 87.5(3) . . ?
F009 P005 C01A 91.3(3) . . ?
N015 P005 C01A 176.8(3) . . ?
C01C P005 C01A 91.9(4) . . ?
F008 P005 C019 91.6(3) . . ?
F009 P005 C019 88.0(3) . . ?
N015 P005 C019 87.4(3) . . ?
C01C P005 C019 174.6(4) . . ?
C01A P005 C019 92.5(4) . . ?
F00A P006 F00F 177.3(3) . . ?
F00A P006 N017 89.8(3) . . ?
F00F P006 N017 92.3(3) . . ?
F00A P006 C01G 92.0(4) . . ?
F00F P006 C01G 89.7(4) . . ?
N017 P006 C01G 87.6(4) . . ?
F00A P006 C01I 86.3(3) . . ?
F00F P006 C01I 91.6(3) . . ?
N017 P006 C01I 176.1(4) . . ?
C01G P006 C01I 92.4(4) . . ?
F00A P006 C01H 91.0(4) . . ?
F00F P006 C01H 87.4(3) . . ?
N017 P006 C01H 86.6(4) . . ?
C01G P006 C01H 173.4(4) . . ?
C01I P006 C01H 93.6(4) . . ?
C019 F007 K003 103.7(4) . . ?
P005 F009 K003 132.2(2) . . ?
C019 F00B K003 96.3(4) . . ?
C01C F00E K004 152.2(5) . . ?
P006 F00F K004 147.2(3) . 2_656 ?
P006 F00F K004 131.1(3) . . ?
K004 F00F K004 80.66(13) 2_656 . ?
C01O F00R K003 134.2(6) . . ?
C01H F00T K004 118.1(5) . . ?
C01N F010 K004 129.9(6) . 2_656 ?
C01Q F012 K003 168.5(6) . . ?
C01D N015 C01B 105.3(7) . . ?
C01D N015 P005 121.9(5) . . ?
C01B N015 P005 132.7(6) . . ?
C01B N016 C01J 109.7(8) . . ?
C01B N016 C01R 125.5(8) . . ?
C01J N016 C01R 124.7(8) . . ?
C01F N017 C01L 107.3(8) . . ?
C01F N017 P006 131.0(7) . . ?
C01L N017 P006 121.3(6) . . ?
C01F N018 C01P 111.3(8) . . ?
C01F N018 C01S 125.9(9) . . ?
C01P N018 C01S 122.6(8) . . ?
F00B C019 F007 103.7(6) . . ?
F00B C019 C01E 107.7(7) . . ?
F007 C019 C01E 103.9(7) . . ?
F00B C019 P005 111.2(6) . . ?
F007 C019 P005 108.2(5) . . ?
C01E C019 P005 120.7(6) . . ?
F00B C019 K003 60.9(3) . . ?
F007 C019 K003 53.6(3) . . ?
C01E C019 K003 144.3(5) . . ?
P005 C019 K003 94.2(3) . . ?
F00G C01A F00C 104.7(6) . . ?
F00G C01A C01O 104.9(7) . . ?
F00C C01A C01O 105.7(7) . . ?
F00G C01A P005 108.8(6) . . ?
F00C C01A P005 108.3(6) . . ?
C01O C01A P005 123.0(6) . . ?
N016 C01B N015 108.1(7) . . ?
N016 C01B Se01 120.9(6) . . ?
N015 C01B Se01 130.9(7) . . ?
F00D C01C F00E 103.3(6) . . ?
F00D C01C C01K 107.5(7) . . ?
F00E C01C C01K 102.7(7) . . ?
F00D C01C P005 112.0(6) . . ?
F00E C01C P005 107.2(5) . . ?
C01K C01C P005 122.1(6) . . ?
C01J C01D N015 108.8(8) . . ?
C01J C01D H01D 125.6 . . ?
N015 C01D H01D 125.6 . . ?
F00M C01E F00J 109.2(8) . . ?
F00M C01E F00I 108.9(7) . . ?
F00J C01E F00I 108.6(7) . . ?
F00M C01E C019 111.0(7) . . ?
F00J C01E C019 111.7(7) . . ?
F00I C01E C019 107.3(7) . . ?
N018 C01F N017 106.3(8) . . ?
N018 C01F Se02 119.0(7) . . ?
N017 C01F Se02 134.6(7) . . ?
F00U C01G F00Q 103.6(8) . . ?
F00U C01G C01M 108.3(8) . . ?
F00Q C01G C01M 103.5(8) . . ?
F00U C01G P006 111.6(7) . . ?
F00Q C01G P006 108.2(6) . . ?
C01M C01G P006 120.0(7) . . ?
F00T C01H F00O 104.1(7) . . ?
F00T C01H C01Q 104.7(7) . . ?
F00O C01H C01Q 105.8(8) . . ?
F00T C01H P006 108.9(6) . . ?
F00O C01H P006 109.7(6) . . ?
C01Q C01H P006 122.2(7) . . ?
F00L C01I F00K 105.7(7) . . ?
F00L C01I C01N 105.3(8) . . ?
F00K C01I C01N 104.3(8) . . ?
F00L C01I P006 109.0(6) . . ?
F00K C01I P006 108.8(6) . . ?
C01N C01I P006 122.5(7) . . ?
C01D C01J N016 107.9(9) . . ?
C01D C01J H01J 126.1 . . ?
N016 C01J H01J 126.1 . . ?
F00H C01K F00P 108.2(8) . . ?
F00H C01K F00Y 107.9(8) . . ?
F00P C01K F00Y 108.8(8) . . ?
F00H C01K C01C 112.0(8) . . ?
F00P C01K C01C 110.5(8) . . ?
F00Y C01K C01C 109.3(8) . . ?
C01P C01L N017 109.3(9) . . ?
C01P C01L H01L 125.4 . . ?
N017 C01L H01L 125.4 . . ?
F00W C01M F00X 110.0(10) . . ?
F00W C01M F014 108.3(9) . . ?
F00X C01M F014 106.9(8) . . ?
F00W C01M C01G 111.0(8) . . ?
F00X C01M C01G 111.9(9) . . ?
F014 C01M C01G 108.5(9) . . ?
F010 C01N F011 108.8(9) . . ?
F010 C01N F013 108.5(9) . . ?
F011 C01N F013 106.4(10) . . ?
F010 C01N C01I 113.2(10) . . ?
F011 C01N C01I 111.9(9) . . ?
F013 C01N C01I 107.7(8) . . ?
F00Z C01O F00N 108.3(8) . . ?
F00Z C01O F00R 106.8(7) . . ?
F00N C01O F00R 107.3(9) . . ?
F00Z C01O C01A 112.4(8) . . ?
F00N C01O C01A 109.1(7) . . ?
F00R C01O C01A 112.7(8) . . ?
C01L C01P N018 105.8(9) . . ?
C01L C01P H01P 127.1 . . ?
N018 C01P H01P 127.1 . . ?
F00V C01Q F00S 106.4(9) . . ?
F00V C01Q F012 108.5(8) . . ?
F00S C01Q F012 106.9(8) . . ?
F00V C01Q C01H 112.7(8) . . ?
F00S C01Q C01H 113.7(8) . . ?
F012 C01Q C01H 108.5(9) . . ?
N016 C01R H01A 109.5 . . ?
N016 C01R H01B 109.5 . . ?
H01A C01R H01B 109.5 . . ?
N016 C01R H01C 109.5 . . ?
H01A C01R H01C 109.5 . . ?
H01B C01R H01C 109.5 . . ?
N018 C01S H01E 109.5 . . ?
N018 C01S H01F 109.5 . . ?
H01E C01S H01F 109.5 . . ?
N018 C01S H01G 109.5 . . ?
H01E C01S H01G 109.5 . . ?
H01F C01S H01G 109.5 . . ?

_refine_diff_density_max         1.965
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.187



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2252896'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C26 H28 Au2 F34 N4 P4'
_chemical_formula_sum            'C26 H28 Au2 F34 N4 P4'
_chemical_formula_weight         1560.34

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'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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                   11.5040(2)
_cell_length_b                   14.8392(3)
_cell_length_c                   15.2026(3)
_cell_angle_alpha                108.414(2)
_cell_angle_beta                 102.734(2)
_cell_angle_gamma                110.562(2)
_cell_volume                     2139.09(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34221
_cell_measurement_theta_min      1.9450
_cell_measurement_theta_max      31.2440

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    7.179
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.798
_oxdiff_exptl_absorpt_empirical_full_max 1.469
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48999
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         30.859
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11227
_reflns_number_gt                9806
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0206P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11227
_refine_ls_number_parameters     639
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0567
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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
Au01 Au 0.76700(2) 0.71424(2) 0.46968(2) 0.01099(3) Uani 1 1 d . . . . .
N1 N 0.5311(2) 0.50361(19) 0.39115(19) 0.0149(5) Uani 1 1 d . . . . .
F1 F 1.06611(18) 0.67200(15) 0.51991(14) 0.0245(4) Uani 1 1 d . . . . .
Au02 Au 0.67158(2) 0.38548(2) 0.12619(2) 0.01863(4) Uani 1 1 d . . . . .
N2 N 1.0600(2) 0.85668(18) 0.63060(18) 0.0113(5) Uani 1 1 d . . . . .
F2 F 1.12492(18) 0.58386(15) 0.59260(15) 0.0239(4) Uani 1 1 d . . . . .
P003 P 1.03663(7) 0.83068(6) 0.73728(5) 0.01149(14) Uani 1 1 d . . . . .
N3 N 1.0298(2) 0.86801(19) 0.48897(19) 0.0145(5) Uani 1 1 d . . . . .
F3 F 1.24825(16) 0.75332(15) 0.65154(15) 0.0247(4) Uani 1 1 d . . . . .
P004 P 0.43687(7) 0.71314(6) 0.32261(6) 0.01144(14) Uani 1 1 d . . . . .
P005 P 0.87474(7) 0.52222(6) 0.16112(6) 0.01572(15) Uani 1 1 d . . . . .
P006 P 0.47302(8) 0.23960(7) 0.08205(6) 0.02241(17) Uani 1 1 d . . . . .
F007 F 0.87661(15) 0.77465(13) 0.68129(12) 0.0136(3) Uani 1 1 d . . . . .
F008 F 0.59659(14) 0.78504(12) 0.37335(12) 0.0119(3) Uani 1 1 d . . . . .
F009 F 0.27466(15) 0.64201(13) 0.26935(13) 0.0154(3) Uani 1 1 d . . . . .
F00A F 0.32946(15) 0.67774(13) 0.45903(13) 0.0175(4) Uani 1 1 d . . . . .
F00B F 0.92195(16) 0.69076(13) 0.81247(13) 0.0187(4) Uani 1 1 d . . . . .
F00C F 0.91847(16) 0.61060(13) 0.62529(14) 0.0198(4) Uani 1 1 d . . . . .
F00D F 0.51131(16) 0.85376(13) 0.24053(13) 0.0175(4) Uani 1 1 d . . . . .
F00E F 0.36974(17) 0.53170(13) 0.15617(14) 0.0220(4) Uani 1 1 d . . . . .
F00F F 0.61268(16) 0.92313(13) 0.55244(13) 0.0180(4) Uani 1 1 d . . . . .
F00G F 1.19770(15) 0.88767(13) 0.79725(13) 0.0153(3) Uani 1 1 d . . . . .
F00H F 0.47643(17) 0.86481(14) 0.62085(14) 0.0214(4) Uani 1 1 d . . . . .
F00I F 0.33176(16) 0.81700(14) 0.44104(14) 0.0185(4) Uani 1 1 d . . . . .
F00K F 1.10353(17) 0.67481(14) 0.75364(13) 0.0196(4) Uani 1 1 d . . . . .
F00L F 0.58744(16) 0.78141(13) 0.57392(13) 0.0189(4) Uani 1 1 d . . . . .
F00O F 1.19482(18) 0.79198(16) 0.93761(14) 0.0269(4) Uani 1 1 d . . . . .
F00P F 1.08758(16) 1.01386(13) 0.89805(13) 0.0195(4) Uani 1 1 d . . . . .
F00Q F 0.37450(16) 0.66177(14) 0.11936(13) 0.0209(4) Uani 1 1 d . . . . .
F00R F 0.49325(16) 0.92340(13) 0.38156(13) 0.0174(3) Uani 1 1 d . . . . .
F00S F 0.87246(16) 0.95810(14) 0.66424(13) 0.0196(4) Uani 1 1 d . . . . .
F00T F 0.91774(16) 0.84084(14) 0.87654(13) 0.0188(4) Uani 1 1 d . . . . .
F00U F 0.81926(17) 0.93540(15) 0.78583(15) 0.0253(4) Uani 1 1 d . . . . .
F00V F 1.13773(16) 1.04365(13) 0.77795(14) 0.0187(4) Uani 1 1 d . . . . .
F00W F 0.95139(18) 1.09207(14) 0.80758(15) 0.0249(4) Uani 1 1 d . . . . .
F00X F 0.63695(17) 0.61606(15) 0.22626(14) 0.0233(4) Uani 1 1 d . . . . .
F00Y F 0.22402(17) 0.83697(16) 0.29129(16) 0.0289(4) Uani 1 1 d . . . . .
F00Z F 0.22734(18) 0.74964(15) 0.15035(15) 0.0289(4) Uani 1 1 d . . . . .
F010 F 0.54707(18) 0.59921(16) 0.07793(14) 0.0271(4) Uani 1 1 d . . . . .
F011 F 0.65694(17) 0.75506(15) 0.20147(15) 0.0243(4) Uani 1 1 d . . . . .
F012 F 1.04741(19) 0.78864(16) 1.00314(15) 0.0287(4) Uani 1 1 d . . . . .
F013 F 0.33330(17) 0.92055(15) 0.22095(16) 0.0277(4) Uani 1 1 d . . . . .
F014 F 1.17627(19) 0.93440(15) 1.00378(15) 0.0298(4) Uani 1 1 d . . . . .
N015 N 0.4552(2) 0.60589(18) 0.35196(18) 0.0122(5) Uani 1 1 d . . . . .
C019 C 0.5710(3) 0.6028(2) 0.3970(2) 0.0128(5) Uani 1 1 d . . . . .
C01A C 0.3463(3) 0.5070(2) 0.3210(2) 0.0158(6) Uani 1 1 d . . . . .
H01A H 0.254926 0.487959 0.288731 0.019 Uiso 1 1 calc R U . . .
C01B C 0.6211(3) 0.4603(2) 0.4218(3) 0.0201(6) Uani 1 1 d . . . . .
H01B H 0.641594 0.426038 0.364794 0.030 Uiso 1 1 calc R U . . .
H01C H 0.577879 0.407743 0.444999 0.030 Uiso 1 1 calc R U . . .
H01D H 0.704213 0.518329 0.476029 0.030 Uiso 1 1 calc R U . . .
C01C C 0.3936(3) 0.4437(2) 0.3450(2) 0.0172(6) Uani 1 1 d . . . . .
H01E H 0.342695 0.371782 0.332697 0.021 Uiso 1 1 calc R U . . .
C01D C 0.9734(3) 0.5991(2) 0.2931(2) 0.0205(6) Uani 1 1 d . . . . .
H01F H 1.059249 0.654560 0.303065 0.031 Uiso 1 1 calc R U . . .
H01G H 0.989337 0.552013 0.321882 0.031 Uiso 1 1 calc R U . . .
H01H H 0.925181 0.632346 0.325979 0.031 Uiso 1 1 calc R U . . .
C01E C 0.9642(3) 0.8214(2) 0.5384(2) 0.0129(5) Uani 1 1 d . . . . .
C01F C 1.1842(3) 0.9234(2) 0.6333(2) 0.0160(6) Uani 1 1 d . . . . .
H01J H 1.267551 0.957534 0.687558 0.019 Uiso 1 1 calc R U . . .
C01G C 0.4065(3) 0.7642(2) 0.4477(2) 0.0134(5) Uani 1 1 d . . . . .
C01H C 1.1648(3) 0.9303(2) 0.5463(2) 0.0169(6) Uani 1 1 d . . . . .
H01K H 1.230989 0.970352 0.527325 0.020 Uiso 1 1 calc R U . . .
C01I C 0.5234(3) 0.8350(2) 0.5498(2) 0.0156(6) Uani 1 1 d . . . . .
C01J C 0.9775(3) 0.4721(2) 0.1077(2) 0.0218(6) Uani 1 1 d . . . . .
H01L H 0.928462 0.428108 0.035706 0.033 Uiso 1 1 calc R U . . .
H01M H 0.999673 0.428916 0.139231 0.033 Uiso 1 1 calc R U . . .
H01N H 1.060103 0.532148 0.119256 0.033 Uiso 1 1 calc R U . . .
C01K C 0.4319(3) 0.8331(2) 0.2939(2) 0.0149(6) Uani 1 1 d . . . . .
C01L C 0.4409(3) 0.6401(2) 0.1902(2) 0.0173(6) Uani 1 1 d . . . . .
C01M C 0.3010(3) 0.8340(2) 0.2380(2) 0.0189(6) Uani 1 1 d . . . . .
C01N C 1.0435(3) 0.6945(2) 0.6782(2) 0.0148(6) Uani 1 1 d . . . . .
C01O C 1.1219(3) 0.6775(2) 0.6090(2) 0.0191(6) Uani 1 1 d . . . . .
C01P C 0.9990(3) 0.7986(2) 0.8489(2) 0.0141(6) Uani 1 1 d . . . . .
C01Q C 0.8674(3) 0.6174(3) 0.1119(3) 0.0232(7) Uani 1 1 d . . . . .
H01O H 0.813226 0.579330 0.040214 0.035 Uiso 1 1 calc R U . . .
H01P H 0.958142 0.666284 0.122648 0.035 Uiso 1 1 calc R U . . .
H01Q H 0.826944 0.658103 0.146340 0.035 Uiso 1 1 calc R U . . .
C01R C 0.5734(3) 0.6541(2) 0.1747(2) 0.0200(6) Uani 1 1 d . . . . .
C01S C 0.9181(3) 0.9883(2) 0.7626(2) 0.0180(6) Uani 1 1 d . . . . .
C01T C 0.9670(3) 0.8587(3) 0.3898(2) 0.0202(6) Uani 1 1 d . . . . .
H01R H 1.017545 0.842069 0.348386 0.030 Uiso 1 1 calc R U . . .
H01S H 0.966347 0.926228 0.395789 0.030 Uiso 1 1 calc R U . . .
H01T H 0.874848 0.801531 0.358719 0.030 Uiso 1 1 calc R U . . .
C01U C 1.0438(3) 0.9724(2) 0.7962(2) 0.0144(6) Uani 1 1 d . . . . .
C01V C 1.1075(3) 0.8297(2) 0.9492(2) 0.0190(6) Uani 1 1 d . . . . .
C01W C 0.4429(3) 0.1302(3) -0.0297(3) 0.0274(7) Uani 1 1 d . . . . .
H01U H 0.360177 0.067855 -0.045379 0.041 Uiso 1 1 calc R U . . .
H01V H 0.517968 0.112719 -0.019072 0.041 Uiso 1 1 calc R U . . .
H01W H 0.434286 0.150438 -0.085302 0.041 Uiso 1 1 calc R U . . .
C01X C 0.3281(3) 0.2634(3) 0.0563(3) 0.0333(8) Uani 1 1 d . . . . .
H01X H 0.320269 0.283903 0.000740 0.050 Uiso 1 1 calc R U . . .
H01Y H 0.337954 0.321010 0.115817 0.050 Uiso 1 1 calc R U . . .
H01Z H 0.247459 0.198293 0.038240 0.050 Uiso 1 1 calc R U . . .
C01Y C 0.4641(4) 0.1850(3) 0.1725(3) 0.0450(11) Uani 1 1 d . . . . .
H010 H 0.377611 0.121913 0.146143 0.067 Uiso 1 1 calc R U . . .
H011 H 0.473387 0.238691 0.234740 0.067 Uiso 1 1 calc R U . . .
H012 H 0.536430 0.164934 0.185647 0.067 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
Au01 C01E 2.034(3) . ?
Au01 C019 2.042(3) . ?
N1 C019 1.345(4) . ?
N1 C01C 1.383(4) . ?
N1 C01B 1.465(3) . ?
F1 C01O 1.328(4) . ?
Au02 P006 2.2994(8) . ?
Au02 P005 2.3027(7) . ?
N2 C01E 1.380(4) . ?
N2 C01F 1.407(3) . ?
N2 P003 1.835(2) . ?
F2 C01O 1.347(3) . ?
P003 F007 1.6098(16) . ?
P003 F00G 1.6271(16) . ?
P003 C01U 1.972(3) . ?
P003 C01N 1.973(3) . ?
P003 C01P 1.997(3) . ?
N3 C01E 1.350(3) . ?
N3 C01H 1.383(4) . ?
N3 C01T 1.460(4) . ?
F3 C01O 1.332(3) . ?
P004 F008 1.6086(16) . ?
P004 F009 1.6317(16) . ?
P004 N015 1.849(2) . ?
P004 C01G 1.970(3) . ?
P004 C01K 1.979(3) . ?
P004 C01L 1.982(3) . ?
P005 C01D 1.804(3) . ?
P005 C01J 1.808(3) . ?
P005 C01Q 1.812(3) . ?
P006 C01W 1.801(4) . ?
P006 C01Y 1.806(4) . ?
P006 C01X 1.809(4) . ?
F00A C01G 1.368(3) . ?
F00B C01P 1.371(3) . ?
F00C C01N 1.366(3) . ?
F00D C01K 1.369(3) . ?
F00E C01L 1.374(3) . ?
F00F C01I 1.331(3) . ?
F00H C01I 1.333(3) . ?
F00I C01G 1.359(3) . ?
F00K C01N 1.372(3) . ?
F00L C01I 1.337(3) . ?
F00O C01V 1.328(4) . ?
F00P C01U 1.366(3) . ?
F00Q C01L 1.370(3) . ?
F00R C01K 1.364(3) . ?
F00S C01S 1.334(4) . ?
F00T C01P 1.365(3) . ?
F00U C01S 1.326(3) . ?
F00V C01U 1.371(3) . ?
F00W C01S 1.338(3) . ?
F00X C01R 1.336(4) . ?
F00Y C01M 1.329(4) . ?
F00Z C01M 1.328(4) . ?
F010 C01R 1.339(4) . ?
F011 C01R 1.328(4) . ?
F012 C01V 1.338(3) . ?
F013 C01M 1.332(3) . ?
F014 C01V 1.327(4) . ?
N015 C019 1.381(3) . ?
N015 C01A 1.399(3) . ?
C01A C01C 1.341(4) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9800 . ?
C01B H01C 0.9800 . ?
C01B H01D 0.9800 . ?
C01C H01E 0.9500 . ?
C01D H01F 0.9800 . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01F C01H 1.335(4) . ?
C01F H01J 0.9500 . ?
C01G C01I 1.542(4) . ?
C01H H01K 0.9500 . ?
C01J H01L 0.9800 . ?
C01J H01M 0.9800 . ?
C01J H01N 0.9800 . ?
C01K C01M 1.563(4) . ?
C01L C01R 1.545(4) . ?
C01N C01O 1.547(4) . ?
C01P C01V 1.551(4) . ?
C01Q H01O 0.9800 . ?
C01Q H01P 0.9800 . ?
C01Q H01Q 0.9800 . ?
C01S C01U 1.549(4) . ?
C01T H01R 0.9800 . ?
C01T H01S 0.9800 . ?
C01T H01T 0.9800 . ?
C01W H01U 0.9800 . ?
C01W H01V 0.9800 . ?
C01W H01W 0.9800 . ?
C01X H01X 0.9800 . ?
C01X H01Y 0.9800 . ?
C01X H01Z 0.9800 . ?
C01Y H010 0.9800 . ?
C01Y H011 0.9800 . ?
C01Y H012 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
C01E Au01 C019 177.79(11) . . ?
C019 N1 C01C 111.6(2) . . ?
C019 N1 C01B 124.8(2) . . ?
C01C N1 C01B 123.4(2) . . ?
P006 Au02 P005 175.21(3) . . ?
C01E N2 C01F 108.2(2) . . ?
C01E N2 P003 128.19(18) . . ?
C01F N2 P003 123.49(19) . . ?
F007 P003 F00G 178.15(10) . . ?
F007 P003 N2 90.73(9) . . ?
F00G P003 N2 91.04(9) . . ?
F007 P003 C01U 91.80(10) . . ?
F00G P003 C01U 87.72(10) . . ?
N2 P003 C01U 88.19(11) . . ?
F007 P003 C01N 92.04(10) . . ?
F00G P003 C01N 88.51(10) . . ?
N2 P003 C01N 89.46(11) . . ?
C01U P003 C01N 175.52(12) . . ?
F007 P003 C01P 85.73(10) . . ?
F00G P003 C01P 92.49(10) . . ?
N2 P003 C01P 176.46(11) . . ?
C01U P003 C01P 91.77(12) . . ?
C01N P003 C01P 90.82(12) . . ?
C01E N3 C01H 111.2(2) . . ?
C01E N3 C01T 125.0(2) . . ?
C01H N3 C01T 123.7(2) . . ?
F008 P004 F009 178.45(9) . . ?
F008 P004 N015 89.96(9) . . ?
F009 P004 N015 91.46(9) . . ?
F008 P004 C01G 94.71(10) . . ?
F009 P004 C01G 85.96(10) . . ?
N015 P004 C01G 88.23(11) . . ?
F008 P004 C01K 85.86(10) . . ?
F009 P004 C01K 92.71(10) . . ?
N015 P004 C01K 175.74(11) . . ?
C01G P004 C01K 92.95(12) . . ?
F008 P004 C01L 93.46(11) . . ?
F009 P004 C01L 85.99(11) . . ?
N015 P004 C01L 87.30(12) . . ?
C01G P004 C01L 170.68(12) . . ?
C01K P004 C01L 92.10(12) . . ?
C01D P005 C01J 105.43(15) . . ?
C01D P005 C01Q 106.26(15) . . ?
C01J P005 C01Q 103.86(15) . . ?
C01D P005 Au02 113.30(10) . . ?
C01J P005 Au02 111.35(10) . . ?
C01Q P005 Au02 115.71(10) . . ?
C01W P006 C01Y 104.32(19) . . ?
C01W P006 C01X 106.12(17) . . ?
C01Y P006 C01X 105.5(2) . . ?
C01W P006 Au02 110.75(11) . . ?
C01Y P006 Au02 115.41(12) . . ?
C01X P006 Au02 113.90(12) . . ?
C019 N015 C01A 108.7(2) . . ?
C019 N015 P004 128.67(18) . . ?
C01A N015 P004 122.42(18) . . ?
N1 C019 N015 105.3(2) . . ?
N1 C019 Au01 121.10(19) . . ?
N015 C019 Au01 133.5(2) . . ?
C01C C01A N015 108.0(2) . . ?
C01C C01A H01A 126.0 . . ?
N015 C01A H01A 126.0 . . ?
N1 C01B H01B 109.5 . . ?
N1 C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
N1 C01B H01D 109.5 . . ?
H01B C01B H01D 109.5 . . ?
H01C C01B H01D 109.5 . . ?
C01A C01C N1 106.5(2) . . ?
C01A C01C H01E 126.8 . . ?
N1 C01C H01E 126.8 . . ?
P005 C01D H01F 109.5 . . ?
P005 C01D H01G 109.5 . . ?
H01F C01D H01G 109.5 . . ?
P005 C01D H01H 109.5 . . ?
H01F C01D H01H 109.5 . . ?
H01G C01D H01H 109.5 . . ?
N3 C01E N2 105.5(2) . . ?
N3 C01E Au01 120.8(2) . . ?
N2 C01E Au01 133.51(19) . . ?
C01H C01F N2 108.2(2) . . ?
C01H C01F H01J 125.9 . . ?
N2 C01F H01J 125.9 . . ?
F00I C01G F00A 104.8(2) . . ?
F00I C01G C01I 105.8(2) . . ?
F00A C01G C01I 104.1(2) . . ?
F00I C01G P004 110.39(19) . . ?
F00A C01G P004 108.55(18) . . ?
C01I C01G P004 121.83(19) . . ?
C01F C01H N3 106.8(2) . . ?
C01F C01H H01K 126.6 . . ?
N3 C01H H01K 126.6 . . ?
F00F C01I F00H 107.6(2) . . ?
F00F C01I F00L 108.0(2) . . ?
F00H C01I F00L 107.3(2) . . ?
F00F C01I C01G 113.0(2) . . ?
F00H C01I C01G 109.7(2) . . ?
F00L C01I C01G 110.9(2) . . ?
P005 C01J H01L 109.5 . . ?
P005 C01J H01M 109.5 . . ?
H01L C01J H01M 109.5 . . ?
P005 C01J H01N 109.5 . . ?
H01L C01J H01N 109.5 . . ?
H01M C01J H01N 109.5 . . ?
F00R C01K F00D 104.2(2) . . ?
F00R C01K C01M 104.8(2) . . ?
F00D C01K C01M 104.5(2) . . ?
F00R C01K P004 108.75(19) . . ?
F00D C01K P004 108.45(18) . . ?
C01M C01K P004 124.35(19) . . ?
F00Q C01L F00E 103.9(2) . . ?
F00Q C01L C01R 104.9(2) . . ?
F00E C01L C01R 103.5(2) . . ?
F00Q C01L P004 111.50(19) . . ?
F00E C01L P004 109.37(19) . . ?
C01R C01L P004 122.1(2) . . ?
F00Z C01M F00Y 107.5(2) . . ?
F00Z C01M F013 107.5(3) . . ?
F00Y C01M F013 107.4(2) . . ?
F00Z C01M C01K 112.8(2) . . ?
F00Y C01M C01K 112.2(3) . . ?
F013 C01M C01K 109.2(2) . . ?
F00C C01N F00K 106.6(2) . . ?
F00C C01N C01O 104.3(2) . . ?
F00K C01N C01O 101.7(2) . . ?
F00C C01N P003 111.81(18) . . ?
F00K C01N P003 108.97(19) . . ?
C01O C01N P003 122.19(19) . . ?
F1 C01O F3 109.2(2) . . ?
F1 C01O F2 106.5(2) . . ?
F3 C01O F2 107.2(2) . . ?
F1 C01O C01N 113.6(2) . . ?
F3 C01O C01N 111.4(3) . . ?
F2 C01O C01N 108.6(2) . . ?
F00T C01P F00B 103.9(2) . . ?
F00T C01P C01V 104.4(2) . . ?
F00B C01P C01V 104.8(2) . . ?
F00T C01P P003 108.69(18) . . ?
F00B C01P P003 108.46(19) . . ?
C01V C01P P003 124.79(19) . . ?
P005 C01Q H01O 109.5 . . ?
P005 C01Q H01P 109.5 . . ?
H01O C01Q H01P 109.5 . . ?
P005 C01Q H01Q 109.5 . . ?
H01O C01Q H01Q 109.5 . . ?
H01P C01Q H01Q 109.5 . . ?
F011 C01R F00X 108.0(2) . . ?
F011 C01R F010 107.6(2) . . ?
F00X C01R F010 107.4(2) . . ?
F011 C01R C01L 113.2(3) . . ?
F00X C01R C01L 111.1(2) . . ?
F010 C01R C01L 109.4(2) . . ?
F00U C01S F00S 108.4(2) . . ?
F00U C01S F00W 107.8(2) . . ?
F00S C01S F00W 107.6(2) . . ?
F00U C01S C01U 113.1(2) . . ?
F00S C01S C01U 110.9(2) . . ?
F00W C01S C01U 108.8(2) . . ?
N3 C01T H01R 109.5 . . ?
N3 C01T H01S 109.5 . . ?
H01R C01T H01S 109.5 . . ?
N3 C01T H01T 109.5 . . ?
H01R C01T H01T 109.5 . . ?
H01S C01T H01T 109.5 . . ?
F00P C01U F00V 104.1(2) . . ?
F00P C01U C01S 105.6(2) . . ?
F00V C01U C01S 103.6(2) . . ?
F00P C01U P003 111.88(18) . . ?
F00V C01U P003 109.72(18) . . ?
C01S C01U P003 120.4(2) . . ?
F014 C01V F00O 107.6(2) . . ?
F014 C01V F012 107.2(3) . . ?
F00O C01V F012 106.9(2) . . ?
F014 C01V C01P 112.8(2) . . ?
F00O C01V C01P 113.3(3) . . ?
F012 C01V C01P 108.7(2) . . ?
P006 C01W H01U 109.5 . . ?
P006 C01W H01V 109.5 . . ?
H01U C01W H01V 109.5 . . ?
P006 C01W H01W 109.5 . . ?
H01U C01W H01W 109.5 . . ?
H01V C01W H01W 109.5 . . ?
P006 C01X H01X 109.5 . . ?
P006 C01X H01Y 109.5 . . ?
H01X C01X H01Y 109.5 . . ?
P006 C01X H01Z 109.5 . . ?
H01X C01X H01Z 109.5 . . ?
H01Y C01X H01Z 109.5 . . ?
P006 C01Y H010 109.5 . . ?
P006 C01Y H011 109.5 . . ?
H010 C01Y H011 109.5 . . ?
P006 C01Y H012 109.5 . . ?
H010 C01Y H012 109.5 . . ?
H011 C01Y H012 109.5 . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2252894'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C27 H26 F34 K N2 O6 P2, C20 H40 K O8, C4 H8 O'
_chemical_formula_sum            'C51 H74 F34 K2 N2 O15 P2'
_chemical_formula_weight         1741.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   38.1996(3)
_cell_length_b                   11.61200(10)
_cell_length_c                   16.15950(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7167.93(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    54460
_cell_measurement_theta_min      2.3220
_cell_measurement_theta_max      77.4330

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.959
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.637
_oxdiff_exptl_absorpt_empirical_full_max 2.012
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            80375
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         77.617
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.879
_reflns_number_total             13209
_reflns_number_gt                12820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_max     0.724
_reflns_Friedel_fraction_full    0.747

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+5.0543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13209
_refine_ls_number_parameters     956
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0798
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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
K001 K 0.44002(2) 0.72891(6) 0.66586(5) 0.02018(14) Uani 1 1 d . . . . .
O1 O 0.32030(7) 0.1063(3) 0.29864(17) 0.0332(6) Uani 1 1 d . . . . .
C1 C 0.32978(8) 0.6857(3) 0.8198(2) 0.0186(6) Uani 1 1 d . . . . .
N1 N 0.35886(7) 0.5299(2) 0.72341(17) 0.0164(5) Uani 1 1 d . . . . .
K002 K 0.29679(2) 0.13731(6) 0.13675(4) 0.02046(14) Uani 1 1 d . . . . .
O2 O 0.36223(7) 0.1479(3) 0.0735(2) 0.0416(7) Uani 1 1 d . . . . .
P003 P 0.37656(2) 0.56722(7) 0.48648(5) 0.01508(15) Uani 1 1 d . . . . .
P004 P 0.36445(2) 0.55990(7) 0.83154(5) 0.01608(15) Uani 1 1 d . . . . .
F005 F 0.33404(5) 0.46520(16) 0.85350(12) 0.0196(4) Uani 1 1 d . . . . .
F006 F 0.33471(5) 0.76942(17) 0.87826(12) 0.0230(4) Uani 1 1 d . . . . .
F007 F 0.40405(5) 0.66501(16) 0.51575(12) 0.0180(4) Uani 1 1 d . . . . .
F008 F 0.33495(5) 0.74007(16) 0.74648(12) 0.0224(4) Uani 1 1 d . . . . .
F009 F 0.42524(5) 0.46036(18) 0.89664(13) 0.0252(4) Uani 1 1 d . . . . .
F00A F 0.42928(5) 0.46178(18) 0.57337(13) 0.0252(4) Uani 1 1 d . . . . .
F00B F 0.34853(5) 0.77561(16) 0.43384(12) 0.0218(4) Uani 1 1 d . . . . .
F00C F 0.33882(5) 0.73836(16) 0.56245(12) 0.0218(4) Uani 1 1 d . . . . .
F00D F 0.37357(6) 0.47443(17) 0.98942(13) 0.0263(4) Uani 1 1 d . . . . .
F00E F 0.34967(5) 0.46994(15) 0.45086(12) 0.0189(4) Uani 1 1 d . . . . .
F00F F 0.42141(5) 0.45197(19) 0.76341(13) 0.0249(4) Uani 1 1 d . . . . .
F00G F 0.39832(5) 0.49602(17) 0.33108(13) 0.0249(4) Uani 1 1 d . . . . .
F00H F 0.33481(5) 0.60896(17) 0.98447(13) 0.0248(4) Uani 1 1 d . . . . .
F00I F 0.44253(5) 0.47989(17) 0.44465(13) 0.0240(4) Uani 1 1 d . . . . .
F00J F 0.39461(5) 0.65547(16) 0.81581(12) 0.0200(4) Uani 1 1 d . . . . .
F00K F 0.28267(5) 0.75859(18) 0.46744(15) 0.0298(5) Uani 1 1 d . . . . .
F00L F 0.40568(6) 0.79467(18) 0.35700(14) 0.0308(5) Uani 1 1 d . . . . .
F00M F 0.27913(5) 0.62139(19) 0.89410(15) 0.0307(5) Uani 1 1 d . . . . .
F00N F 0.44607(5) 0.66730(19) 0.36123(15) 0.0319(5) Uani 1 1 d . . . . .
F00O F 0.28075(6) 0.58538(19) 0.76346(16) 0.0325(5) Uani 1 1 d . . . . .
F00P F 0.35691(5) 0.62196(17) 0.32629(12) 0.0235(4) Uani 1 1 d . . . . .
F00Q F 0.27203(5) 0.75754(17) 0.80647(14) 0.0268(4) Uani 1 1 d . . . . .
F00R F 0.28725(5) 0.5914(2) 0.52403(15) 0.0322(5) Uani 1 1 d . . . . .
F00S F 0.39803(6) 0.29759(19) 0.40822(15) 0.0347(5) Uani 1 1 d . . . . .
F00T F 0.43781(6) 0.26486(18) 0.49849(15) 0.0320(5) Uani 1 1 d . . . . .
F00U F 0.42565(6) 0.6492(2) 0.97766(15) 0.0349(5) Uani 1 1 d . . . . .
F00V F 0.38421(6) 0.77286(19) 0.98525(15) 0.0333(5) Uani 1 1 d . . . . .
F00W F 0.29646(5) 0.6123(2) 0.39348(15) 0.0319(5) Uani 1 1 d . . . . .
F00X F 0.38425(6) 0.28514(18) 0.53697(17) 0.0349(5) Uani 1 1 d . . . . .
F00Y F 0.42320(6) 0.25171(19) 0.83759(16) 0.0340(5) Uani 1 1 d . . . . .
F00Z F 0.37612(6) 0.2825(2) 0.90642(17) 0.0369(5) Uani 1 1 d . . . . .
F010 F 0.39032(7) 0.6467(2) 1.08098(14) 0.0415(6) Uani 1 1 d . . . . .
F011 F 0.37450(6) 0.27801(19) 0.77347(16) 0.0360(5) Uani 1 1 d . . . . .
O012 O 0.30499(7) -0.0864(2) 0.19656(16) 0.0279(5) Uani 1 1 d . . . . .
F013 F 0.41456(7) 0.6853(2) 0.25271(14) 0.0396(6) Uani 1 1 d . . . . .
O014 O 0.27464(7) 0.1723(2) -0.02942(15) 0.0240(5) Uani 1 1 d . . . . .
O015 O 0.49729(6) 0.5748(2) 0.71195(17) 0.0267(5) Uani 1 1 d . . . . .
O016 O 0.40092(7) 0.9334(2) 0.61820(17) 0.0273(5) Uani 1 1 d . . . . .
O017 O 0.29715(7) -0.0482(2) 0.02842(16) 0.0262(5) Uani 1 1 d . . . . .
O018 O 0.23177(7) 0.0891(2) 0.20615(17) 0.0277(5) Uani 1 1 d . . . . .
O019 O 0.43546(6) 0.9365(2) 0.77280(17) 0.0259(5) Uani 1 1 d . . . . .
O01A O 0.28604(7) 0.3588(2) 0.07799(18) 0.0305(6) Uani 1 1 d . . . . .
O01B O 0.45911(7) 0.8692(2) 0.51840(17) 0.0288(5) Uani 1 1 d . . . . .
O01C O 0.47537(7) 0.7486(2) 0.82506(17) 0.0283(5) Uani 1 1 d . . . . .
O01D O 0.51150(7) 0.7159(2) 0.57553(17) 0.0284(5) Uani 1 1 d . . . . .
O01E O 0.29435(8) 0.3261(2) 0.24601(19) 0.0349(6) Uani 1 1 d . . . . .
O01F O 0.51129(8) 0.1292(3) 0.60155(19) 0.0370(6) Uani 1 1 d . . . . .
N01I N 0.36380(7) 0.5314(2) 0.59018(17) 0.0159(5) Uani 1 1 d . . . . .
C01L C 0.34003(8) 0.6881(3) 0.4868(2) 0.0180(6) Uani 1 1 d . . . . .
C01M C 0.28998(9) 0.6600(3) 0.8213(2) 0.0217(7) Uani 1 1 d . . . . .
C01N C 0.33746(8) 0.4515(3) 0.6099(2) 0.0167(6) Uani 1 1 d . . . . .
H01N H 0.324273 0.406700 0.571784 0.020 Uiso 1 1 calc R U . . .
C01O C 0.37743(8) 0.5812(2) 0.6603(2) 0.0162(6) Uani 1 1 d . . . . .
C01P C 0.39331(9) 0.3128(3) 0.8382(2) 0.0266(7) Uani 1 1 d . . . . .
C01Q C 0.39239(10) 0.6628(3) 0.9988(2) 0.0269(7) Uani 1 1 d . . . . .
C01R C 0.41536(8) 0.4543(3) 0.4961(2) 0.0202(6) Uani 1 1 d . . . . .
C01S C 0.50044(10) 0.5658(3) 0.7998(3) 0.0296(8) Uani 1 1 d . . . . .
H01C H 0.520618 0.515712 0.813307 0.035 Uiso 1 1 calc R U . . .
H01D H 0.479099 0.528989 0.822341 0.035 Uiso 1 1 calc R U . . .
C01T C 0.33446(8) 0.4502(3) 0.6920(2) 0.0176(6) Uani 1 1 d . . . . .
H01T H 0.318797 0.404203 0.723490 0.021 Uiso 1 1 calc R U . . .
C01U C 0.41387(9) 0.6877(3) 0.3355(2) 0.0240(7) Uani 1 1 d . . . . .
C01V C 0.38723(9) 0.5966(3) 0.3669(2) 0.0204(6) Uani 1 1 d . . . . .
C01W C 0.27904(11) -0.0307(3) -0.0471(2) 0.0287(8) Uani 1 1 d . . . . .
H01E H 0.253464 -0.033892 -0.037411 0.034 Uiso 1 1 calc R U . . .
H01F H 0.285302 -0.091890 -0.087060 0.034 Uiso 1 1 calc R U . . .
C01X C 0.30119(9) 0.6606(3) 0.4667(2) 0.0225(7) Uani 1 1 d . . . . .
C01Y C 0.40832(9) 0.3245(3) 0.4841(2) 0.0252(7) Uani 1 1 d . . . . .
C01Z C 0.40196(8) 0.4421(3) 0.8336(2) 0.0204(6) Uani 1 1 d . . . . .
C020 C 0.47665(11) 0.8565(3) 0.8660(2) 0.0311(8) Uani 1 1 d . . . . .
H02A H 0.494964 0.905641 0.840819 0.037 Uiso 1 1 calc R U . . .
H02B H 0.482393 0.845353 0.925166 0.037 Uiso 1 1 calc R U . . .
C021 C 0.31376(11) -0.1729(3) 0.1374(3) 0.0313(8) Uani 1 1 d . . . . .
H02C H 0.310469 -0.250339 0.161862 0.038 Uiso 1 1 calc R U . . .
H02D H 0.338571 -0.164945 0.120674 0.038 Uiso 1 1 calc R U . . .
C022 C 0.40439(10) 0.9627(3) 0.5332(3) 0.0301(8) Uani 1 1 d . . . . .
H02E H 0.391714 1.035571 0.522667 0.036 Uiso 1 1 calc R U . . .
H02F H 0.393343 0.901826 0.499205 0.036 Uiso 1 1 calc R U . . .
C023 C 0.40078(10) 1.0297(3) 0.6718(3) 0.0310(8) Uani 1 1 d . . . . .
H02G H 0.379370 1.076136 0.662839 0.037 Uiso 1 1 calc R U . . .
H02H H 0.421402 1.079049 0.660727 0.037 Uiso 1 1 calc R U . . .
C024 C 0.21301(10) -0.0152(3) 0.1922(3) 0.0298(8) Uani 1 1 d . . . . .
H02I H 0.195768 -0.028379 0.236996 0.036 Uiso 1 1 calc R U . . .
H02J H 0.229267 -0.081539 0.190270 0.036 Uiso 1 1 calc R U . . .
C025 C 0.36702(9) 0.5792(3) 0.9549(2) 0.0225(7) Uani 1 1 d . . . . .
C026 C 0.28894(10) 0.0849(3) -0.0813(2) 0.0291(8) Uani 1 1 d . . . . .
H02K H 0.314750 0.092207 -0.083359 0.035 Uiso 1 1 calc R U . . .
H02L H 0.279729 0.093234 -0.138229 0.035 Uiso 1 1 calc R U . . .
C027 C 0.29043(11) -0.1585(3) 0.0638(3) 0.0301(8) Uani 1 1 d . . . . .
H02M H 0.295205 -0.219807 0.022770 0.036 Uiso 1 1 calc R U . . .
H02N H 0.265587 -0.164138 0.080863 0.036 Uiso 1 1 calc R U . . .
C028 C 0.28397(11) 0.2847(3) -0.0580(3) 0.0319(8) Uani 1 1 d . . . . .
H02O H 0.274510 0.297360 -0.114331 0.038 Uiso 1 1 calc R U . . .
H02P H 0.309769 0.292274 -0.060359 0.038 Uiso 1 1 calc R U . . .
C029 C 0.40186(10) 0.9857(3) 0.7598(3) 0.0310(8) Uani 1 1 d . . . . .
H02Q H 0.397860 1.049676 0.799102 0.037 Uiso 1 1 calc R U . . .
H02R H 0.383415 0.926961 0.768333 0.037 Uiso 1 1 calc R U . . .
C02A C 0.50546(10) 0.6814(3) 0.8410(3) 0.0332(8) Uani 1 1 d . . . . .
H02S H 0.508618 0.671248 0.901341 0.040 Uiso 1 1 calc R U . . .
H02T H 0.526515 0.719974 0.818483 0.040 Uiso 1 1 calc R U . . .
C02B C 0.26911(11) 0.3713(3) 0.0004(3) 0.0322(8) Uani 1 1 d . . . . .
H02U H 0.272903 0.450016 -0.021341 0.039 Uiso 1 1 calc R U . . .
H02V H 0.243616 0.358902 0.006795 0.039 Uiso 1 1 calc R U . . .
C02C C 0.20889(11) 0.1769(3) 0.1769(3) 0.0350(9) Uani 1 1 d . . . . .
H02W H 0.221818 0.249671 0.167666 0.042 Uiso 1 1 calc R U . . .
H02X H 0.189789 0.191181 0.217000 0.042 Uiso 1 1 calc R U . . .
C02D C 0.51150(11) 0.2504(4) 0.6157(3) 0.0340(9) Uani 1 1 d . . . . .
H02Y H 0.503347 0.292477 0.566040 0.041 Uiso 1 1 calc R U . . .
H02Z H 0.535307 0.277372 0.630158 0.041 Uiso 1 1 calc R U . . .
C02E C 0.49424(11) 0.1638(3) 0.7412(2) 0.0317(8) Uani 1 1 d . . . . .
H010 H 0.472745 0.136084 0.769086 0.038 Uiso 1 1 calc R U . . .
H011 H 0.512080 0.182134 0.783689 0.038 Uiso 1 1 calc R U . . .
C02F C 0.19446(11) -0.0003(4) 0.1092(3) 0.0350(9) Uani 1 1 d . . . . .
H012 H 0.170273 -0.030746 0.111383 0.042 Uiso 1 1 calc R U . . .
H013 H 0.207387 -0.039683 0.064247 0.042 Uiso 1 1 calc R U . . .
C02G C 0.27727(11) 0.4475(3) 0.1349(3) 0.0360(9) Uani 1 1 d . . . . .
H014 H 0.252391 0.440875 0.151426 0.043 Uiso 1 1 calc R U . . .
H015 H 0.280845 0.523939 0.109087 0.043 Uiso 1 1 calc R U . . .
C02H C 0.44195(10) 0.9766(3) 0.5070(3) 0.0307(8) Uani 1 1 d . . . . .
H016 H 0.443127 0.999838 0.448104 0.037 Uiso 1 1 calc R U . . .
H017 H 0.453459 1.036808 0.540718 0.037 Uiso 1 1 calc R U . . .
C02I C 0.53021(10) 0.5748(3) 0.6715(3) 0.0307(8) Uani 1 1 d . . . . .
H018 H 0.541566 0.498599 0.677532 0.037 Uiso 1 1 calc R U . . .
H019 H 0.545707 0.633721 0.696411 0.037 Uiso 1 1 calc R U . . .
C02J C 0.50882(11) 0.7519(4) 0.4923(3) 0.0349(8) Uani 1 1 d . . . . .
H01G H 0.493388 0.698587 0.461405 0.042 Uiso 1 1 calc R U . . .
H01H H 0.532238 0.750592 0.466046 0.042 Uiso 1 1 calc R U . . .
C02K C 0.49410(10) 0.8715(3) 0.4889(3) 0.0313(8) Uani 1 1 d . . . . .
H01I H 0.508391 0.923784 0.523544 0.038 Uiso 1 1 calc R U . . .
H01J H 0.494601 0.900340 0.431246 0.038 Uiso 1 1 calc R U . . .
C02L C 0.38168(12) 0.0568(4) 0.0367(3) 0.0389(10) Uani 1 1 d . . . . .
H01K H 0.394166 0.084336 -0.013173 0.047 Uiso 1 1 calc R U . . .
H01L H 0.365960 -0.007209 0.020631 0.047 Uiso 1 1 calc R U . . .
C02M C 0.30031(12) 0.4351(4) 0.2088(3) 0.0404(10) Uani 1 1 d . . . . .
H01M H 0.325154 0.441672 0.192045 0.048 Uiso 1 1 calc R U . . .
H01O H 0.295189 0.497106 0.249086 0.048 Uiso 1 1 calc R U . . .
C02N C 0.44157(11) 0.9131(3) 0.8576(2) 0.0306(8) Uani 1 1 d . . . . .
H01P H 0.423073 0.861547 0.879339 0.037 Uiso 1 1 calc R U . . .
H01Q H 0.441103 0.985582 0.889802 0.037 Uiso 1 1 calc R U . . .
C02O C 0.50792(13) 0.0749(4) 0.6802(3) 0.0434(11) Uani 1 1 d . . . . .
H01R H 0.530927 0.045291 0.698712 0.052 Uiso 1 1 calc R U . . .
H01S H 0.491443 0.009253 0.676399 0.052 Uiso 1 1 calc R U . . .
C02P C 0.48657(13) 0.2679(4) 0.6873(3) 0.0387(10) Uani 1 1 d . . . . .
H01U H 0.461914 0.268213 0.668381 0.046 Uiso 1 1 calc R U . . .
H01V H 0.491559 0.340634 0.716941 0.046 Uiso 1 1 calc R U . . .
C02Q C 0.52419(11) 0.6010(3) 0.5822(3) 0.0330(8) Uani 1 1 d . . . . .
H01W H 0.546344 0.592808 0.550928 0.040 Uiso 1 1 calc R U . . .
H01X H 0.506877 0.546520 0.558784 0.040 Uiso 1 1 calc R U . . .
C02R C 0.30863(13) 0.1940(4) 0.3540(3) 0.0409(10) Uani 1 1 d . . . . .
H01Y H 0.321096 0.186772 0.407411 0.049 Uiso 1 1 calc R U . . .
H01Z H 0.283259 0.184685 0.364502 0.049 Uiso 1 1 calc R U . . .
C02S C 0.19452(11) 0.1309(4) 0.0966(3) 0.0383(10) Uani 1 1 d . . . . .
H020 H 0.209663 0.152906 0.049461 0.046 Uiso 1 1 calc R U . . .
H021 H 0.170540 0.159979 0.086489 0.046 Uiso 1 1 calc R U . . .
C02T C 0.31537(13) 0.3098(4) 0.3178(3) 0.0425(10) Uani 1 1 d . . . . .
H022 H 0.309854 0.370054 0.359190 0.051 Uiso 1 1 calc R U . . .
H023 H 0.340423 0.316832 0.302952 0.051 Uiso 1 1 calc R U . . .
C02U C 0.32540(14) -0.0948(4) 0.2696(3) 0.0423(11) Uani 1 1 d . . . . .
H024 H 0.350402 -0.081713 0.256503 0.051 Uiso 1 1 calc R U . . .
H025 H 0.322975 -0.172585 0.293974 0.051 Uiso 1 1 calc R U . . .
C02V C 0.40738(12) 0.0176(4) 0.1018(3) 0.0450(11) Uani 1 1 d . . . . .
H026 H 0.429586 -0.008235 0.076214 0.054 Uiso 1 1 calc R U . . .
H027 H 0.397556 -0.046225 0.135116 0.054 Uiso 1 1 calc R U . . .
C02W C 0.41314(15) 0.1243(4) 0.1548(4) 0.0528(12) Uani 1 1 d . . . . .
H028 H 0.437574 0.151946 0.150311 0.063 Uiso 1 1 calc R U . . .
H029 H 0.407764 0.108408 0.213633 0.063 Uiso 1 1 calc R U . . .
C02X C 0.31286(14) -0.0058(4) 0.3297(3) 0.0442(10) Uani 1 1 d . . . . .
H030 H 0.287328 -0.014333 0.338274 0.053 Uiso 1 1 calc R U . . .
H031 H 0.324656 -0.016791 0.383678 0.053 Uiso 1 1 calc R U . . .
C02Y C 0.38750(13) 0.2120(4) 0.1185(4) 0.0542(13) Uani 1 1 d . . . . .
H032 H 0.376105 0.256546 0.163264 0.065 Uiso 1 1 calc R U . . .
H033 H 0.399904 0.266278 0.081458 0.065 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
K001 F007 2.885(2) . ?
K001 O016 2.909(3) . ?
K001 O01C 2.914(3) . ?
K001 O015 2.923(3) . ?
K001 C01O 2.944(3) . ?
K001 O019 2.971(3) . ?
K001 O01B 2.977(3) . ?
K001 F00J 3.099(2) . ?
K001 O01D 3.100(3) . ?
O1 C02X 1.424(6) . ?
O1 C02R 1.427(5) . ?
O1 K002 2.789(3) . ?
C1 F008 1.358(4) . ?
C1 F006 1.368(4) . ?
C1 C01M 1.550(4) . ?
C1 P004 1.981(3) . ?
N1 C01O 1.378(4) . ?
N1 C01T 1.408(4) . ?
N1 P004 1.794(3) . ?
K002 O2 2.704(3) . ?
K002 O01A 2.772(3) . ?
K002 O017 2.776(3) . ?
K002 O018 2.782(3) . ?
K002 O012 2.790(3) . ?
K002 O01E 2.816(3) . ?
K002 O014 2.845(3) . ?
K002 C02C 3.450(4) . ?
O2 C02Y 1.419(6) . ?
O2 C02L 1.423(5) . ?
P003 F007 1.6174(19) . ?
P003 F00E 1.6318(19) . ?
P003 N01I 1.794(3) . ?
P003 C01L 1.979(3) . ?
P003 C01R 1.985(3) . ?
P003 C01V 2.004(4) . ?
P004 F00J 1.620(2) . ?
P004 F005 1.638(2) . ?
P004 C01Z 1.981(3) . ?
P004 C025 2.009(4) . ?
F009 C01Z 1.369(4) . ?
F00A C01R 1.360(4) . ?
F00B C01L 1.368(4) . ?
F00C C01L 1.355(4) . ?
F00D C025 1.362(4) . ?
F00F C01Z 1.361(4) . ?
F00G C01V 1.370(4) . ?
F00H C025 1.364(4) . ?
F00I C01R 1.362(4) . ?
F00K C01X 1.340(4) . ?
F00L C01U 1.327(4) . ?
F00M C01M 1.325(4) . ?
F00N C01U 1.320(4) . ?
F00O C01M 1.322(4) . ?
F00P C01V 1.364(4) . ?
F00Q C01M 1.346(4) . ?
F00R C01X 1.337(4) . ?
F00S C01Y 1.325(5) . ?
F00T C01Y 1.343(4) . ?
F00U C01Q 1.325(4) . ?
F00V C01Q 1.333(5) . ?
F00W C01X 1.323(4) . ?
F00X C01Y 1.336(4) . ?
F00Y C01P 1.344(4) . ?
F00Z C01P 1.330(5) . ?
F010 C01Q 1.343(4) . ?
F011 C01P 1.333(5) . ?
O012 C02U 1.418(5) . ?
O012 C021 1.426(5) . ?
F013 C01U 1.339(4) . ?
O014 C026 1.426(4) . ?
O014 C028 1.429(4) . ?
O015 C02I 1.417(5) . ?
O015 C01S 1.429(5) . ?
O016 C023 1.415(5) . ?
O016 C022 1.421(5) . ?
O017 C01W 1.417(5) . ?
O017 C027 1.427(5) . ?
O018 C02C 1.424(5) . ?
O018 C024 1.425(5) . ?
O019 C02N 1.417(5) . ?
O019 C029 1.420(4) . ?
O01A C02B 1.418(5) . ?
O01A C02G 1.421(5) . ?
O01B C02K 1.420(5) . ?
O01B C02H 1.420(5) . ?
O01C C02A 1.413(5) . ?
O01C C020 1.418(5) . ?
O01D C02J 1.413(5) . ?
O01D C02Q 1.423(5) . ?
O01E C02M 1.419(6) . ?
O01E C02T 1.424(6) . ?
O01F C02O 1.424(6) . ?
O01F C02D 1.426(5) . ?
N01I C01O 1.375(4) . ?
N01I C01N 1.406(4) . ?
C01L C01X 1.552(4) . ?
C01N C01T 1.332(5) . ?
C01N H01N 0.9500 . ?
C01P C01Z 1.539(5) . ?
C01Q C025 1.544(5) . ?
C01R C01Y 1.544(5) . ?
C01S C02A 1.509(6) . ?
C01S H01C 0.9900 . ?
C01S H01D 0.9900 . ?
C01T H01T 0.9500 . ?
C01U C01V 1.553(5) . ?
C01W C026 1.500(6) . ?
C01W H01E 0.9900 . ?
C01W H01F 0.9900 . ?
C020 C02N 1.498(6) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C021 C027 1.496(6) . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C022 C02H 1.505(6) . ?
C022 H02E 0.9900 . ?
C022 H02F 0.9900 . ?
C023 C029 1.511(6) . ?
C023 H02G 0.9900 . ?
C023 H02H 0.9900 . ?
C024 C02F 1.528(6) . ?
C024 H02I 0.9900 . ?
C024 H02J 0.9900 . ?
C026 H02K 0.9900 . ?
C026 H02L 0.9900 . ?
C027 H02M 0.9900 . ?
C027 H02N 0.9900 . ?
C028 C02B 1.492(6) . ?
C028 H02O 0.9900 . ?
C028 H02P 0.9900 . ?
C029 H02Q 0.9900 . ?
C029 H02R 0.9900 . ?
C02A H02S 0.9900 . ?
C02A H02T 0.9900 . ?
C02B H02U 0.9900 . ?
C02B H02V 0.9900 . ?
C02C C02S 1.506(7) . ?
C02C H02W 0.9900 . ?
C02C H02X 0.9900 . ?
C02D C02P 1.512(6) . ?
C02D H02Y 0.9900 . ?
C02D H02Z 0.9900 . ?
C02E C02P 1.519(6) . ?
C02E C02O 1.521(6) . ?
C02E H010 0.9900 . ?
C02E H011 0.9900 . ?
C02F C02S 1.537(6) . ?
C02F H012 0.9900 . ?
C02F H013 0.9900 . ?
C02G C02M 1.491(7) . ?
C02G H014 0.9900 . ?
C02G H015 0.9900 . ?
C02H H016 0.9900 . ?
C02H H017 0.9900 . ?
C02I C02Q 1.494(6) . ?
C02I H018 0.9900 . ?
C02I H019 0.9900 . ?
C02J C02K 1.499(6) . ?
C02J H01G 0.9900 . ?
C02J H01H 0.9900 . ?
C02K H01I 0.9900 . ?
C02K H01J 0.9900 . ?
C02L C02V 1.509(7) . ?
C02L H01K 0.9900 . ?
C02L H01L 0.9900 . ?
C02M H01M 0.9900 . ?
C02M H01O 0.9900 . ?
C02N H01P 0.9900 . ?
C02N H01Q 0.9900 . ?
C02O H01R 0.9900 . ?
C02O H01S 0.9900 . ?
C02P H01U 0.9900 . ?
C02P H01V 0.9900 . ?
C02Q H01W 0.9900 . ?
C02Q H01X 0.9900 . ?
C02R C02T 1.489(7) . ?
C02R H01Y 0.9900 . ?
C02R H01Z 0.9900 . ?
C02S H020 0.9900 . ?
C02S H021 0.9900 . ?
C02T H022 0.9900 . ?
C02T H023 0.9900 . ?
C02U C02X 1.496(7) . ?
C02U H024 0.9900 . ?
C02U H025 0.9900 . ?
C02V C02W 1.522(7) . ?
C02V H026 0.9900 . ?
C02V H027 0.9900 . ?
C02W C02Y 1.530(8) . ?
C02W H028 0.9900 . ?
C02W H029 0.9900 . ?
C02X H030 0.9900 . ?
C02X H031 0.9900 . ?
C02Y H032 0.9900 . ?
C02Y H033 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
F007 K001 O016 75.09(7) . . ?
F007 K001 O01C 169.43(7) . . ?
O016 K001 O01C 114.07(8) . . ?
F007 K001 O015 114.41(7) . . ?
O016 K001 O015 162.09(8) . . ?
O01C K001 O015 58.41(7) . . ?
F007 K001 C01O 55.79(8) . . ?
O016 K001 C01O 92.89(8) . . ?
O01C K001 C01O 116.67(9) . . ?
O015 K001 C01O 105.00(8) . . ?
F007 K001 O019 132.05(7) . . ?
O016 K001 O019 57.43(7) . . ?
O01C K001 O019 56.65(7) . . ?
O015 K001 O019 113.11(8) . . ?
C01O K001 O019 116.28(8) . . ?
F007 K001 O01B 65.44(6) . . ?
O016 K001 O01B 57.81(8) . . ?
O01C K001 O01B 123.38(8) . . ?
O015 K001 O01B 110.84(8) . . ?
C01O K001 O01B 119.57(9) . . ?
O019 K001 O01B 92.05(8) . . ?
F007 K001 F00J 108.67(5) . . ?
O016 K001 F00J 98.29(7) . . ?
O01C K001 F00J 65.84(7) . . ?
O015 K001 F00J 92.93(7) . . ?
C01O K001 F00J 53.77(7) . . ?
O019 K001 F00J 74.68(6) . . ?
O01B K001 F00J 155.97(7) . . ?
F007 K001 O01D 90.63(7) . . ?
O016 K001 O01D 111.56(8) . . ?
O01C K001 O01D 90.65(8) . . ?
O015 K001 O01D 55.31(7) . . ?
C01O K001 O01D 132.27(8) . . ?
O019 K001 O01D 111.42(7) . . ?
O01B K001 O01D 55.54(7) . . ?
F00J K001 O01D 147.95(7) . . ?
C02X O1 C02R 111.7(3) . . ?
C02X O1 K002 112.6(2) . . ?
C02R O1 K002 113.2(2) . . ?
F008 C1 F006 104.6(2) . . ?
F008 C1 C01M 104.2(3) . . ?
F006 C1 C01M 105.2(3) . . ?
F008 C1 P004 109.2(2) . . ?
F006 C1 P004 111.5(2) . . ?
C01M C1 P004 120.8(2) . . ?
C01O N1 C01T 111.0(3) . . ?
C01O N1 P004 125.1(2) . . ?
C01T N1 P004 123.9(2) . . ?
O2 K002 O01A 88.01(9) . . ?
O2 K002 O017 78.00(9) . . ?
O01A K002 O017 120.31(8) . . ?
O2 K002 O018 170.77(9) . . ?
O01A K002 O018 101.10(8) . . ?
O017 K002 O018 95.89(8) . . ?
O2 K002 O1 93.60(10) . . ?
O01A K002 O1 119.26(9) . . ?
O017 K002 O1 119.31(8) . . ?
O018 K002 O1 83.31(8) . . ?
O2 K002 O012 93.98(9) . . ?
O01A K002 O012 177.93(9) . . ?
O017 K002 O012 59.68(8) . . ?
O018 K002 O012 76.89(8) . . ?
O1 K002 O012 61.22(8) . . ?
O2 K002 O01E 103.43(9) . . ?
O01A K002 O01E 59.18(9) . . ?
O017 K002 O01E 178.38(9) . . ?
O018 K002 O01E 82.79(8) . . ?
O1 K002 O01E 61.53(9) . . ?
O012 K002 O01E 120.76(9) . . ?
O2 K002 O014 84.93(9) . . ?
O01A K002 O014 60.00(8) . . ?
O017 K002 O014 61.13(7) . . ?
O018 K002 O014 98.27(8) . . ?
O1 K002 O014 178.35(9) . . ?
O012 K002 O014 119.58(8) . . ?
O01E K002 O014 118.07(8) . . ?
O2 K002 C02C 164.75(11) . . ?
O01A K002 C02C 78.27(9) . . ?
O017 K002 C02C 103.11(10) . . ?
O018 K002 C02C 23.41(9) . . ?
O1 K002 C02C 98.88(10) . . ?
O012 K002 C02C 99.69(9) . . ?
O01E K002 C02C 75.30(10) . . ?
O014 K002 C02C 82.47(10) . . ?
C02Y O2 C02L 104.4(3) . . ?
C02Y O2 K002 117.3(3) . . ?
C02L O2 K002 127.4(3) . . ?
F007 P003 F00E 176.32(11) . . ?
F007 P003 N01I 93.78(11) . . ?
F00E P003 N01I 89.89(11) . . ?
F007 P003 C01L 87.65(12) . . ?
F00E P003 C01L 92.75(12) . . ?
N01I P003 C01L 88.28(13) . . ?
F007 P003 C01R 87.49(12) . . ?
F00E P003 C01R 92.32(12) . . ?
N01I P003 C01R 88.69(13) . . ?
C01L P003 C01R 174.09(15) . . ?
F007 P003 C01V 91.75(12) . . ?
F00E P003 C01V 84.59(12) . . ?
N01I P003 C01V 174.45(13) . . ?
C01L P003 C01V 91.45(14) . . ?
C01R P003 C01V 92.05(14) . . ?
F00J P004 F005 176.48(11) . . ?
F00J P004 N1 93.73(11) . . ?
F005 P004 N1 89.78(11) . . ?
F00J P004 C01Z 87.77(12) . . ?
F005 P004 C01Z 92.63(12) . . ?
N1 P004 C01Z 88.17(13) . . ?
F00J P004 C1 87.44(12) . . ?
F005 P004 C1 92.39(12) . . ?
N1 P004 C1 88.33(13) . . ?
C01Z P004 C1 173.87(15) . . ?
F00J P004 C025 92.55(13) . . ?
F005 P004 C025 83.95(13) . . ?
N1 P004 C025 173.69(14) . . ?
C01Z P004 C025 91.45(15) . . ?
C1 P004 C025 92.58(14) . . ?
P003 F007 K001 137.37(10) . . ?
P004 F00J K001 135.17(10) . . ?
C02U O012 C021 112.4(3) . . ?
C02U O012 K002 114.4(2) . . ?
C021 O012 K002 116.7(2) . . ?
C026 O014 C028 111.4(3) . . ?
C026 O014 K002 109.8(2) . . ?
C028 O014 K002 111.2(2) . . ?
C02I O015 C01S 112.5(3) . . ?
C02I O015 K001 123.1(2) . . ?
C01S O015 K001 111.2(2) . . ?
C023 O016 C022 113.7(3) . . ?
C023 O016 K001 119.0(2) . . ?
C022 O016 K001 113.8(2) . . ?
C01W O017 C027 112.7(3) . . ?
C01W O017 K002 115.4(2) . . ?
C027 O017 K002 116.3(2) . . ?
C02C O018 C024 104.3(3) . . ?
C02C O018 K002 105.7(2) . . ?
C024 O018 K002 123.8(2) . . ?
C02N O019 C029 111.7(3) . . ?
C02N O019 K001 113.4(2) . . ?
C029 O019 K001 107.0(2) . . ?
C02B O01A C02G 113.0(3) . . ?
C02B O01A K002 117.7(2) . . ?
C02G O01A K002 119.0(2) . . ?
C02K O01B C02H 112.0(3) . . ?
C02K O01B K001 120.7(2) . . ?
C02H O01B K001 118.1(2) . . ?
C02A O01C C020 112.0(3) . . ?
C02A O01C K001 119.6(2) . . ?
C020 O01C K001 119.8(2) . . ?
C02J O01D C02Q 112.0(3) . . ?
C02J O01D K001 111.7(2) . . ?
C02Q O01D K001 108.1(2) . . ?
C02M O01E C02T 111.9(3) . . ?
C02M O01E K002 115.0(2) . . ?
C02T O01E K002 112.9(2) . . ?
C02O O01F C02D 107.1(3) . . ?
C01O N01I C01N 111.2(3) . . ?
C01O N01I P003 124.7(2) . . ?
C01N N01I P003 124.0(2) . . ?
F00C C01L F00B 104.6(2) . . ?
F00C C01L C01X 104.1(3) . . ?
F00B C01L C01X 104.4(3) . . ?
F00C C01L P003 109.4(2) . . ?
F00B C01L P003 111.0(2) . . ?
C01X C01L P003 121.9(2) . . ?
F00O C01M F00M 108.8(3) . . ?
F00O C01M F00Q 106.9(3) . . ?
F00M C01M F00Q 106.5(3) . . ?
F00O C01M C1 112.2(3) . . ?
F00M C01M C1 112.7(3) . . ?
F00Q C01M C1 109.5(3) . . ?
C01T C01N N01I 107.1(3) . . ?
C01T C01N H01N 126.4 . . ?
N01I C01N H01N 126.4 . . ?
N01I C01O N1 103.5(2) . . ?
N01I C01O K001 125.3(2) . . ?
N1 C01O K001 130.4(2) . . ?
F00Z C01P F011 107.7(3) . . ?
F00Z C01P F00Y 106.6(3) . . ?
F011 C01P F00Y 106.9(3) . . ?
F00Z C01P C01Z 113.9(3) . . ?
F011 C01P C01Z 111.9(3) . . ?
F00Y C01P C01Z 109.4(3) . . ?
F00U C01Q F00V 107.3(3) . . ?
F00U C01Q F010 107.1(3) . . ?
F00V C01Q F010 106.4(3) . . ?
F00U C01Q C025 114.1(3) . . ?
F00V C01Q C025 112.3(3) . . ?
F010 C01Q C025 109.2(3) . . ?
F00A C01R F00I 104.4(3) . . ?
F00A C01R C01Y 104.2(3) . . ?
F00I C01R C01Y 105.6(3) . . ?
F00A C01R P003 108.7(2) . . ?
F00I C01R P003 112.2(2) . . ?
C01Y C01R P003 120.3(2) . . ?
O015 C01S C02A 112.6(3) . . ?
O015 C01S H01C 109.1 . . ?
C02A C01S H01C 109.1 . . ?
O015 C01S H01D 109.1 . . ?
C02A C01S H01D 109.1 . . ?
H01C C01S H01D 107.8 . . ?
C01N C01T N1 107.2(3) . . ?
C01N C01T H01T 126.4 . . ?
N1 C01T H01T 126.4 . . ?
F00N C01U F00L 107.8(3) . . ?
F00N C01U F013 107.0(3) . . ?
F00L C01U F013 106.6(3) . . ?
F00N C01U C01V 112.7(3) . . ?
F00L C01U C01V 113.5(3) . . ?
F013 C01U C01V 108.9(3) . . ?
F00P C01V F00G 104.1(3) . . ?
F00P C01V C01U 104.6(3) . . ?
F00G C01V C01U 103.9(3) . . ?
F00P C01V P003 109.1(2) . . ?
F00G C01V P003 109.0(2) . . ?
C01U C01V P003 124.3(2) . . ?
O017 C01W C026 108.8(3) . . ?
O017 C01W H01E 109.9 . . ?
C026 C01W H01E 109.9 . . ?
O017 C01W H01F 109.9 . . ?
C026 C01W H01F 109.9 . . ?
H01E C01W H01F 108.3 . . ?
F00W C01X F00R 108.1(3) . . ?
F00W C01X F00K 107.2(3) . . ?
F00R C01X F00K 107.1(3) . . ?
F00W C01X C01L 113.9(3) . . ?
F00R C01X C01L 111.1(3) . . ?
F00K C01X C01L 109.2(3) . . ?
F00S C01Y F00X 107.9(3) . . ?
F00S C01Y F00T 106.7(3) . . ?
F00X C01Y F00T 106.9(3) . . ?
F00S C01Y C01R 113.5(3) . . ?
F00X C01Y C01R 111.9(3) . . ?
F00T C01Y C01R 109.6(3) . . ?
F00F C01Z F009 104.6(2) . . ?
F00F C01Z C01P 103.9(3) . . ?
F009 C01Z C01P 104.7(3) . . ?
F00F C01Z P004 108.9(2) . . ?
F009 C01Z P004 112.1(2) . . ?
C01P C01Z P004 121.3(2) . . ?
O01C C020 C02N 108.3(3) . . ?
O01C C020 H02A 110.0 . . ?
C02N C020 H02A 110.0 . . ?
O01C C020 H02B 110.0 . . ?
C02N C020 H02B 110.0 . . ?
H02A C020 H02B 108.4 . . ?
O012 C021 C027 108.3(3) . . ?
O012 C021 H02C 110.0 . . ?
C027 C021 H02C 110.0 . . ?
O012 C021 H02D 110.0 . . ?
C027 C021 H02D 110.0 . . ?
H02C C021 H02D 108.4 . . ?
O016 C022 C02H 112.8(3) . . ?
O016 C022 H02E 109.0 . . ?
C02H C022 H02E 109.0 . . ?
O016 C022 H02F 109.0 . . ?
C02H C022 H02F 109.0 . . ?
H02E C022 H02F 107.8 . . ?
O016 C023 C029 107.9(3) . . ?
O016 C023 H02G 110.1 . . ?
C029 C023 H02G 110.1 . . ?
O016 C023 H02H 110.1 . . ?
C029 C023 H02H 110.1 . . ?
H02G C023 H02H 108.4 . . ?
O018 C024 C02F 106.0(3) . . ?
O018 C024 H02I 110.5 . . ?
C02F C024 H02I 110.5 . . ?
O018 C024 H02J 110.5 . . ?
C02F C024 H02J 110.5 . . ?
H02I C024 H02J 108.7 . . ?
F00D C025 F00H 104.4(3) . . ?
F00D C025 C01Q 105.0(3) . . ?
F00H C025 C01Q 104.3(3) . . ?
F00D C025 P004 108.4(2) . . ?
F00H C025 P004 109.4(2) . . ?
C01Q C025 P004 123.8(2) . . ?
O014 C026 C01W 108.9(3) . . ?
O014 C026 H02K 109.9 . . ?
C01W C026 H02K 109.9 . . ?
O014 C026 H02L 109.9 . . ?
C01W C026 H02L 109.9 . . ?
H02K C026 H02L 108.3 . . ?
O017 C027 C021 108.2(3) . . ?
O017 C027 H02M 110.1 . . ?
C021 C027 H02M 110.1 . . ?
O017 C027 H02N 110.1 . . ?
C021 C027 H02N 110.1 . . ?
H02M C027 H02N 108.4 . . ?
O014 C028 C02B 108.4(3) . . ?
O014 C028 H02O 110.0 . . ?
C02B C028 H02O 110.0 . . ?
O014 C028 H02P 110.0 . . ?
C02B C028 H02P 110.0 . . ?
H02O C028 H02P 108.4 . . ?
O019 C029 C023 107.5(3) . . ?
O019 C029 H02Q 110.2 . . ?
C023 C029 H02Q 110.2 . . ?
O019 C029 H02R 110.2 . . ?
C023 C029 H02R 110.2 . . ?
H02Q C029 H02R 108.5 . . ?
O01C C02A C01S 107.9(3) . . ?
O01C C02A H02S 110.1 . . ?
C01S C02A H02S 110.1 . . ?
O01C C02A H02T 110.1 . . ?
C01S C02A H02T 110.1 . . ?
H02S C02A H02T 108.4 . . ?
O01A C02B C028 108.5(3) . . ?
O01A C02B H02U 110.0 . . ?
C028 C02B H02U 110.0 . . ?
O01A C02B H02V 110.0 . . ?
C028 C02B H02V 110.0 . . ?
H02U C02B H02V 108.4 . . ?
O018 C02C C02S 104.8(3) . . ?
O018 C02C K002 50.92(17) . . ?
C02S C02C K002 98.4(2) . . ?
O018 C02C H02W 110.8 . . ?
C02S C02C H02W 110.8 . . ?
K002 C02C H02W 66.4 . . ?
O018 C02C H02X 110.8 . . ?
C02S C02C H02X 110.8 . . ?
K002 C02C H02X 149.6 . . ?
H02W C02C H02X 108.9 . . ?
O01F C02D C02P 104.6(3) . . ?
O01F C02D H02Y 110.8 . . ?
C02P C02D H02Y 110.8 . . ?
O01F C02D H02Z 110.8 . . ?
C02P C02D H02Z 110.8 . . ?
H02Y C02D H02Z 108.9 . . ?
C02P C02E C02O 103.5(3) . . ?
C02P C02E H010 111.1 . . ?
C02O C02E H010 111.1 . . ?
C02P C02E H011 111.1 . . ?
C02O C02E H011 111.1 . . ?
H010 C02E H011 109.0 . . ?
C024 C02F C02S 103.2(3) . . ?
C024 C02F H012 111.1 . . ?
C02S C02F H012 111.1 . . ?
C024 C02F H013 111.1 . . ?
C02S C02F H013 111.1 . . ?
H012 C02F H013 109.1 . . ?
O01A C02G C02M 108.0(3) . . ?
O01A C02G H014 110.1 . . ?
C02M C02G H014 110.1 . . ?
O01A C02G H015 110.1 . . ?
C02M C02G H015 110.1 . . ?
H014 C02G H015 108.4 . . ?
O01B C02H C022 108.0(3) . . ?
O01B C02H H016 110.1 . . ?
C022 C02H H016 110.1 . . ?
O01B C02H H017 110.1 . . ?
C022 C02H H017 110.1 . . ?
H016 C02H H017 108.4 . . ?
O015 C02I C02Q 108.0(3) . . ?
O015 C02I H018 110.1 . . ?
C02Q C02I H018 110.1 . . ?
O015 C02I H019 110.1 . . ?
C02Q C02I H019 110.1 . . ?
H018 C02I H019 108.4 . . ?
O01D C02J C02K 109.7(3) . . ?
O01D C02J H01G 109.7 . . ?
C02K C02J H01G 109.7 . . ?
O01D C02J H01H 109.7 . . ?
C02K C02J H01H 109.7 . . ?
H01G C02J H01H 108.2 . . ?
O01B C02K C02J 108.9(3) . . ?
O01B C02K H01I 109.9 . . ?
C02J C02K H01I 109.9 . . ?
O01B C02K H01J 109.9 . . ?
C02J C02K H01J 109.9 . . ?
H01I C02K H01J 108.3 . . ?
O2 C02L C02V 105.8(4) . . ?
O2 C02L H01K 110.6 . . ?
C02V C02L H01K 110.6 . . ?
O2 C02L H01L 110.6 . . ?
C02V C02L H01L 110.6 . . ?
H01K C02L H01L 108.7 . . ?
O01E C02M C02G 109.3(3) . . ?
O01E C02M H01M 109.8 . . ?
C02G C02M H01M 109.8 . . ?
O01E C02M H01O 109.8 . . ?
C02G C02M H01O 109.8 . . ?
H01M C02M H01O 108.3 . . ?
O019 C02N C020 108.6(3) . . ?
O019 C02N H01P 110.0 . . ?
C020 C02N H01P 110.0 . . ?
O019 C02N H01Q 110.0 . . ?
C020 C02N H01Q 110.0 . . ?
H01P C02N H01Q 108.4 . . ?
O01F C02O C02E 108.0(3) . . ?
O01F C02O H01R 110.1 . . ?
C02E C02O H01R 110.1 . . ?
O01F C02O H01S 110.1 . . ?
C02E C02O H01S 110.1 . . ?
H01R C02O H01S 108.4 . . ?
C02D C02P C02E 102.2(3) . . ?
C02D C02P H01U 111.3 . . ?
C02E C02P H01U 111.3 . . ?
C02D C02P H01V 111.3 . . ?
C02E C02P H01V 111.3 . . ?
H01U C02P H01V 109.2 . . ?
O01D C02Q C02I 108.4(3) . . ?
O01D C02Q H01W 110.0 . . ?
C02I C02Q H01W 110.0 . . ?
O01D C02Q H01X 110.0 . . ?
C02I C02Q H01X 110.0 . . ?
H01W C02Q H01X 108.4 . . ?
O1 C02R C02T 110.2(4) . . ?
O1 C02R H01Y 109.6 . . ?
C02T C02R H01Y 109.6 . . ?
O1 C02R H01Z 109.6 . . ?
C02T C02R H01Z 109.6 . . ?
H01Y C02R H01Z 108.1 . . ?
C02C C02S C02F 103.8(3) . . ?
C02C C02S H020 111.0 . . ?
C02F C02S H020 111.0 . . ?
C02C C02S H021 111.0 . . ?
C02F C02S H021 111.0 . . ?
H020 C02S H021 109.0 . . ?
O01E C02T C02R 110.0(3) . . ?
O01E C02T H022 109.7 . . ?
C02R C02T H022 109.7 . . ?
O01E C02T H023 109.7 . . ?
C02R C02T H023 109.7 . . ?
H022 C02T H023 108.2 . . ?
O012 C02U C02X 108.5(3) . . ?
O012 C02U H024 110.0 . . ?
C02X C02U H024 110.0 . . ?
O012 C02U H025 110.0 . . ?
C02X C02U H025 110.0 . . ?
H024 C02U H025 108.4 . . ?
C02L C02V C02W 103.9(4) . . ?
C02L C02V H026 111.0 . . ?
C02W C02V H026 111.0 . . ?
C02L C02V H027 111.0 . . ?
C02W C02V H027 111.0 . . ?
H026 C02V H027 109.0 . . ?
C02V C02W C02Y 103.5(4) . . ?
C02V C02W H028 111.1 . . ?
C02Y C02W H028 111.1 . . ?
C02V C02W H029 111.1 . . ?
C02Y C02W H029 111.1 . . ?
H028 C02W H029 109.0 . . ?
O1 C02X C02U 109.8(4) . . ?
O1 C02X H030 109.7 . . ?
C02U C02X H030 109.7 . . ?
O1 C02X H031 109.7 . . ?
C02U C02X H031 109.7 . . ?
H030 C02X H031 108.2 . . ?
O2 C02Y C02W 106.4(4) . . ?
O2 C02Y H032 110.4 . . ?
C02W C02Y H032 110.4 . . ?
O2 C02Y H033 110.4 . . ?
C02W C02Y H033 110.4 . . ?
H032 C02Y H033 108.6 . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_7_1
_database_code_depnum_ccdc_archive 'CCDC 2252897'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-05-12 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         'C37 H23 Au F34 K N4 P3'
_chemical_formula_sum            'C37 H23 Au F34 K N4 P3'
_chemical_formula_weight         1498.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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'

_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                   11.78020(10)
_cell_length_b                   12.26690(10)
_cell_length_c                   17.7907(2)
_cell_angle_alpha                80.0790(10)
_cell_angle_beta                 79.5000(10)
_cell_angle_gamma                79.1460(10)
_cell_volume                     2457.13(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69912
_cell_measurement_theta_min      2.5350
_cell_measurement_theta_max      77.1920

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.864
_shelx_estimated_absorpt_T_min   0.198
_shelx_estimated_absorpt_T_max   0.666
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.640
_oxdiff_exptl_absorpt_empirical_full_max 1.427
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            103900
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_max         77.702
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10384
_reflns_number_gt                9824
_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       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0047P)²+3.3192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10384
_refine_ls_number_parameters     723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0641
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_restrained_S_all      1.362
_refine_ls_shift/su_max          0.003
_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
Au01 Au 0.62157(2) 0.68586(2) 0.18065(2) 0.02143(4) Uani 1 1 d . . . . .
C1 C 0.5514(3) 0.6110(2) 0.28820(15) 0.0194(5) Uani 1 1 d . . . . .
K002 K 0.16309(7) 0.89866(7) 0.54616(5) 0.03859(17) Uani 1 1 d . . . . .
P003 P 0.71171(6) 0.76466(6) 0.06623(4) 0.02057(14) Uani 1 1 d . . . . .
P004 P 0.70752(7) 0.39501(6) 0.28707(4) 0.02314(15) Uani 1 1 d . . . . .
P005 P 0.36053(7) 0.79247(6) 0.32715(4) 0.02231(15) Uani 1 1 d . . . . .
F006 F 0.73102(15) 0.46476(15) 0.20219(10) 0.0265(4) Uani 1 1 d . . . . .
F007 F 0.41719(15) 0.82758(14) 0.23902(9) 0.0245(4) Uani 1 1 d . . . . .
F008 F 0.29820(15) 0.76222(14) 0.41667(10) 0.0263(4) Uani 1 1 d . . . . .
F009 F 0.68955(15) 0.31874(14) 0.37238(10) 0.0257(4) Uani 1 1 d . . . . .
F00A F 0.79735(16) 0.58034(15) 0.29916(11) 0.0314(4) Uani 1 1 d . . . . .
F00B F 0.32650(16) 0.64342(16) 0.23910(11) 0.0314(4) Uani 1 1 d . . . . .
F00C F 0.58792(16) 0.81679(15) 0.32383(11) 0.0301(4) Uani 1 1 d . . . . .
F00D F 0.19375(16) 0.79133(17) 0.23760(11) 0.0333(4) Uani 1 1 d . . . . .
F00E F 0.75035(17) 0.49070(18) 0.44727(11) 0.0359(4) Uani 1 1 d . . . . .
F00F F 0.13507(17) 0.90713(17) 0.34908(11) 0.0362(4) Uani 1 1 d . . . . .
F00G F 0.25952(18) 0.98348(16) 0.38838(11) 0.0356(4) Uani 1 1 d . . . . .
F00H F 0.33829(19) 1.05810(17) 0.22746(12) 0.0401(5) Uani 1 1 d . . . . .
F00I F 0.46903(18) 0.97249(15) 0.33114(11) 0.0350(4) Uani 1 1 d . . . . .
F00J F 0.93318(17) 0.44054(18) 0.27495(12) 0.0383(5) Uani 1 1 d . . . . .
F00K F 0.50318(17) 0.43044(16) 0.22808(11) 0.0334(4) Uani 1 1 d . . . . .
F00L F 0.18996(19) 1.00043(18) 0.20392(12) 0.0407(5) Uani 1 1 d . . . . .
F00M F 0.5228(2) 0.74355(17) 0.47377(11) 0.0380(5) Uani 1 1 d . . . . .
F00N F 0.90568(18) 0.23951(18) 0.30528(12) 0.0403(5) Uani 1 1 d . . . . .
F00O F 0.22384(19) 0.55780(18) 0.37990(13) 0.0425(5) Uani 1 1 d . . . . .
F00P F 0.39911(19) 0.89443(19) 0.48847(12) 0.0409(5) Uani 1 1 d . . . . .
F00Q F 0.4364(2) 0.31444(19) 0.36408(13) 0.0443(5) Uani 1 1 d . . . . .
F00R F 0.9579(2) 0.3483(2) 0.15367(14) 0.0533(6) Uani 1 1 d . . . . .
F00S F 0.6232(2) 0.28866(17) 0.18982(11) 0.0386(5) Uani 1 1 d . . . . .
F00T F 0.7719(2) 0.17263(16) 0.26861(13) 0.0423(5) Uani 1 1 d . . . . .
F00U F 0.58084(19) 0.90320(18) 0.45029(12) 0.0412(5) Uani 1 1 d . . . . .
F00V F 0.93114(19) 0.5047(2) 0.40788(13) 0.0446(5) Uani 1 1 d . . . . .
F00W F 0.87819(19) 0.34305(18) 0.43010(13) 0.0427(5) Uani 1 1 d . . . . .
F00X F 0.09030(19) 0.7034(2) 0.38431(13) 0.0463(5) Uani 1 1 d . . . . .
F00Y F 0.5629(2) 0.16927(18) 0.34055(14) 0.0469(5) Uani 1 1 d . . . . .
F00Z F 0.4313(2) 0.23170(19) 0.26800(14) 0.0475(5) Uani 1 1 d . . . . .
F010 F 0.11316(19) 0.6048(2) 0.29235(13) 0.0467(5) Uani 1 1 d . . . . .
F011 F 0.1665(2) 1.11863(19) 0.28358(13) 0.0546(7) Uani 1 1 d . . . . .
F012 F 0.8287(2) 0.2724(2) 0.12034(13) 0.0558(6) Uani 1 1 d . . . . .
F013 F 0.9713(2) 0.1691(2) 0.17146(15) 0.0604(7) Uani 1 1 d . . . . .
N014 N 0.5947(2) 0.5083(2) 0.32441(13) 0.0200(5) Uani 1 1 d . . . . .
N015 N 0.4608(2) 0.6570(2) 0.33806(13) 0.0214(5) Uani 1 1 d . . . . .
C017 C 0.7042(3) 0.6965(2) -0.01498(18) 0.0233(6) Uani 1 1 d . . . . .
C018 C 0.8682(3) 0.7505(3) 0.06667(17) 0.0253(6) Uani 1 1 d . . . . .
N019 N -0.0558(3) 0.8693(3) 0.52604(19) 0.0419(7) Uani 1 1 d . . . . .
C01A C 0.6628(3) 0.9145(3) 0.04526(17) 0.0244(6) Uani 1 1 d . . . . .
C01B C 0.4475(3) 0.5804(2) 0.40601(17) 0.0235(6) Uani 1 1 d . . . . .
H01B H 0.390307 0.590869 0.450392 0.028 Uiso 1 1 calc R U . . .
C01C C 0.5287(3) 0.4909(3) 0.39748(17) 0.0236(6) Uani 1 1 d . . . . .
H01C H 0.540056 0.425953 0.434785 0.028 Uiso 1 1 calc R U . . .
N01D N 0.1664(3) 1.0584(3) 0.6367(2) 0.0517(9) Uani 1 1 d . . . . .
C01E C 0.7729(3) 0.7181(3) -0.08656(18) 0.0290(7) Uani 1 1 d . . . . .
H01E H 0.823220 0.772491 -0.094377 0.035 Uiso 1 1 calc R U . . .
C01F C 0.6633(3) 0.9735(3) -0.02875(18) 0.0276(6) Uani 1 1 d . . . . .
H01F H 0.683481 0.934473 -0.072252 0.033 Uiso 1 1 calc R U . . .
C01G C 0.6290(3) 0.9727(3) 0.10849(19) 0.0331(7) Uani 1 1 d . . . . .
H01G H 0.625688 0.932877 0.159399 0.040 Uiso 1 1 calc R U . . .
C01H C 0.4804(3) 0.8615(3) 0.35835(19) 0.0278(6) Uani 1 1 d . . . . .
C01I C 0.8253(3) 0.4671(3) 0.31692(18) 0.0280(7) Uani 1 1 d . . . . .
C01J C 0.8245(3) 0.2649(3) 0.2560(2) 0.0335(7) Uani 1 1 d . . . . .
C01K C 0.5809(3) 0.3406(3) 0.25304(18) 0.0287(7) Uani 1 1 d . . . . .
C01L C 0.9320(3) 0.8378(3) 0.0391(2) 0.0328(7) Uani 1 1 d . . . . .
H01L H 0.893949 0.908963 0.018115 0.039 Uiso 1 1 calc R U . . .
C01M C 0.6346(3) 1.0892(3) -0.0391(2) 0.0342(7) Uani 1 1 d . . . . .
H01M H 0.635396 1.129207 -0.089834 0.041 Uiso 1 1 calc R U . . .
C01N C 0.2450(3) 0.9327(3) 0.32833(19) 0.0297(7) Uani 1 1 d . . . . .
C01O C 0.6333(3) 0.6142(3) -0.0044(2) 0.0356(8) Uani 1 1 d . . . . .
H01O H 0.586706 0.597318 0.044318 0.043 Uiso 1 1 calc R U . . .
C01P C 0.7685(3) 0.6614(3) -0.1464(2) 0.0327(7) Uani 1 1 d . . . . .
H01P H 0.815017 0.677615 -0.195268 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.5035(3) 0.2619(3) 0.3079(2) 0.0361(8) Uani 1 1 d . . . . .
C01R C 0.6002(3) 1.0884(3) 0.0974(2) 0.0389(8) Uani 1 1 d . . . . .
H01R H 0.577311 1.127811 0.140637 0.047 Uiso 1 1 calc R U . . .
C01S C 1.0511(3) 0.8210(3) 0.0421(2) 0.0405(8) Uani 1 1 d . . . . .
H01S H 1.094213 0.880844 0.023518 0.049 Uiso 1 1 calc R U . . .
C01T C 0.9263(3) 0.6472(3) 0.0961(2) 0.0396(8) Uani 1 1 d . . . . .
H01T H 0.884266 0.586565 0.114486 0.047 Uiso 1 1 calc R U . . .
C01U C 0.6048(3) 1.1468(3) 0.0233(2) 0.0369(8) Uani 1 1 d . . . . .
H01U H 0.587479 1.226343 0.015616 0.044 Uiso 1 1 calc R U . . .
C01V C 0.2580(3) 0.7157(3) 0.28538(18) 0.0290(7) Uani 1 1 d . . . . .
C01W C 0.4949(3) 0.8504(3) 0.4441(2) 0.0317(7) Uani 1 1 d . . . . .
C01X C 0.6969(3) 0.5811(3) -0.1355(2) 0.0368(8) Uani 1 1 d . . . . .
H01X H 0.693402 0.542655 -0.176859 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.1699(3) 0.6451(3) 0.3372(2) 0.0348(8) Uani 1 1 d . . . . .
C01Z C 0.2359(3) 1.0285(3) 0.2589(2) 0.0343(7) Uani 1 1 d . . . . .
C020 C 0.8456(3) 0.4497(3) 0.4019(2) 0.0324(7) Uani 1 1 d . . . . .
C021 C 0.8955(4) 0.2651(3) 0.1737(2) 0.0441(9) Uani 1 1 d . . . . .
C022 C 0.6306(3) 0.5572(4) -0.0647(2) 0.0439(9) Uani 1 1 d . . . . .
H022 H 0.582484 0.500921 -0.056878 0.053 Uiso 1 1 calc R U . . .
C023 C 0.1462(4) 1.1011(4) 0.6901(2) 0.0446(9) Uani 1 1 d . . . . .
C024 C -0.1093(3) 0.8015(3) 0.5266(2) 0.0432(9) Uani 1 1 d . . . . .
C025 C 1.0446(3) 0.6316(4) 0.0989(3) 0.0478(10) Uani 1 1 d . . . . .
H025 H 1.083275 0.560665 0.119564 0.057 Uiso 1 1 calc R U . . .
C026 C 1.1067(3) 0.7185(4) 0.0717(2) 0.0409(8) Uani 1 1 d . . . . .
H026 H 1.188221 0.707440 0.073579 0.049 Uiso 1 1 calc R U . . .
C027 C 0.1217(5) 1.1568(5) 0.7583(3) 0.0702(15) Uani 1 1 d . . . . .
H02A H 0.183916 1.200070 0.757589 0.105 Uiso 1 1 calc R U . . .
H02B H 0.117946 1.100612 0.804631 0.105 Uiso 1 1 calc R U . . .
H02C H 0.046579 1.207426 0.758582 0.105 Uiso 1 1 calc R U . . .
C028 C -0.1762(5) 0.7146(5) 0.5235(4) 0.0829(19) Uani 1 1 d . . . . .
H02D H -0.195639 0.721718 0.471438 0.124 Uiso 1 1 calc R U . . .
H02E H -0.248484 0.722697 0.560853 0.124 Uiso 1 1 calc R U . . .
H02F H -0.129673 0.640689 0.536222 0.124 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
Au01 C1 2.072(3) . ?
Au01 P003 2.2642(7) . ?
C1 N015 1.358(4) . ?
C1 N014 1.364(4) . ?
K002 N01D 2.752(4) . ?
K002 N019 2.764(4) . ?
K002 F00P 2.777(2) . ?
K002 F00G 2.920(2) . ?
K002 F00N 2.951(2) 2_666 ?
K002 F00W 3.040(2) 2_666 ?
K002 N019 3.054(3) 2_576 ?
K002 F008 3.1032(19) . ?
K002 F009 3.1729(19) 2_666 ?
K002 K002 4.5759(16) 2_576 ?
P003 C017 1.813(3) . ?
P003 C01A 1.815(3) . ?
P003 C018 1.820(3) . ?
P004 F006 1.6065(18) . ?
P004 F009 1.6406(17) . ?
P004 N014 1.854(3) . ?
P004 C01K 1.970(3) . ?
P004 C01I 1.970(3) . ?
P004 C01J 1.988(3) . ?
P005 F007 1.6072(17) . ?
P005 F008 1.6390(18) . ?
P005 N015 1.852(3) . ?
P005 C01V 1.973(3) . ?
P005 C01H 1.979(3) . ?
P005 C01N 1.983(3) . ?
F00A C01I 1.361(4) . ?
F00B C01V 1.362(4) . ?
F00C C01H 1.361(4) . ?
F00D C01V 1.362(4) . ?
F00E C020 1.327(4) . ?
F00F C01N 1.361(4) . ?
F00G C01N 1.376(4) . ?
F00H C01Z 1.322(4) . ?
F00I C01H 1.355(4) . ?
F00J C01I 1.364(4) . ?
F00K C01K 1.360(4) . ?
F00L C01Z 1.323(4) . ?
F00M C01W 1.329(4) . ?
F00N C01J 1.371(4) . ?
F00O C01Y 1.330(4) . ?
F00P C01W 1.334(4) . ?
F00Q C01Q 1.335(5) . ?
F00R C021 1.331(5) . ?
F00S C01K 1.357(4) . ?
F00T C01J 1.357(4) . ?
F00U C01W 1.330(4) . ?
F00V C020 1.342(4) . ?
F00W C020 1.329(4) . ?
F00X C01Y 1.326(4) . ?
F00Y C01Q 1.319(4) . ?
F00Z C01Q 1.339(4) . ?
F010 C01Y 1.335(4) . ?
F011 C01Z 1.334(4) . ?
F012 C021 1.321(5) . ?
F013 C021 1.339(4) . ?
N014 C01C 1.392(4) . ?
N015 C01B 1.401(3) . ?
C017 C01E 1.391(4) . ?
C017 C01O 1.395(4) . ?
C018 C01T 1.387(5) . ?
C018 C01L 1.393(4) . ?
N019 C024 1.132(5) . ?
C01A C01F 1.388(4) . ?
C01A C01G 1.393(5) . ?
C01B C01C 1.324(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
N01D C023 1.129(6) . ?
C01E C01P 1.383(5) . ?
C01E H01E 0.9500 . ?
C01F C01M 1.383(5) . ?
C01F H01F 0.9500 . ?
C01G C01R 1.383(5) . ?
C01G H01G 0.9500 . ?
C01H C01W 1.546(5) . ?
C01I C020 1.547(5) . ?
C01J C021 1.549(5) . ?
C01K C01Q 1.549(5) . ?
C01L C01S 1.389(5) . ?
C01L H01L 0.9500 . ?
C01M C01U 1.375(6) . ?
C01M H01M 0.9500 . ?
C01N C01Z 1.555(4) . ?
C01O C022 1.386(5) . ?
C01O H01O 0.9500 . ?
C01P C01X 1.381(5) . ?
C01P H01P 0.9500 . ?
C01R C01U 1.384(5) . ?
C01R H01R 0.9500 . ?
C01S C026 1.369(6) . ?
C01S H01S 0.9500 . ?
C01T C025 1.379(5) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V C01Y 1.547(5) . ?
C01X C022 1.373(6) . ?
C01X H01X 0.9500 . ?
C022 H022 0.9500 . ?
C023 C027 1.451(7) . ?
C024 C028 1.454(7) . ?
C025 C026 1.376(6) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H02A 0.9800 . ?
C027 H02B 0.9800 . ?
C027 H02C 0.9800 . ?
C028 H02D 0.9800 . ?
C028 H02E 0.9800 . ?
C028 H02F 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
C1 Au01 P003 175.63(8) . . ?
N015 C1 N014 107.2(2) . . ?
N015 C1 Au01 127.1(2) . . ?
N014 C1 Au01 125.5(2) . . ?
N01D K002 N019 115.86(11) . . ?
N01D K002 F00P 91.29(10) . . ?
N019 K002 F00P 149.02(9) . . ?
N01D K002 F00G 107.05(9) . . ?
N019 K002 F00G 100.90(8) . . ?
F00P K002 F00G 54.36(6) . . ?
N01D K002 F00N 84.38(9) . 2_666 ?
N019 K002 F00N 80.24(8) . 2_666 ?
F00P K002 F00N 119.14(7) . 2_666 ?
F00G K002 F00N 166.20(6) . 2_666 ?
N01D K002 F00W 137.51(9) . 2_666 ?
N019 K002 F00W 64.38(8) . 2_666 ?
F00P K002 F00W 106.19(7) . 2_666 ?
F00G K002 F00W 114.68(6) . 2_666 ?
F00N K002 F00W 53.21(6) 2_666 2_666 ?
N01D K002 N019 69.17(10) . 2_576 ?
N019 K002 N019 76.38(11) . 2_576 ?
F00P K002 N019 101.88(8) . 2_576 ?
F00G K002 N019 61.42(7) . 2_576 ?
F00N K002 N019 131.53(8) 2_666 2_576 ?
F00W K002 N019 139.34(8) 2_666 2_576 ?
N01D K002 F008 146.76(10) . . ?
N019 K002 F008 95.00(8) . . ?
F00P K002 F008 55.86(6) . . ?
F00G K002 F008 51.90(5) . . ?
F00N K002 F008 114.36(6) 2_666 . ?
F00W K002 F008 65.84(6) 2_666 . ?
N019 K002 F008 109.52(7) 2_576 . ?
N01D K002 F009 102.79(9) . 2_666 ?
N019 K002 F009 114.08(8) . 2_666 ?
F00P K002 F009 70.56(6) . 2_666 ?
F00G K002 F009 116.54(6) . 2_666 ?
F00N K002 F009 51.87(5) 2_666 2_666 ?
F00W K002 F009 51.38(5) 2_666 2_666 ?
N019 K002 F009 169.27(8) 2_576 2_666 ?
F008 K002 F009 73.03(5) . 2_666 ?
N01D K002 K002 91.50(8) . 2_576 ?
N019 K002 K002 40.43(7) . 2_576 ?
F00P K002 K002 130.94(5) . 2_576 ?
F00G K002 K002 78.17(5) . 2_576 ?
F00N K002 K002 109.88(5) 2_666 2_576 ?
F00W K002 K002 104.18(5) 2_666 2_576 ?
N019 K002 K002 35.95(7) 2_576 2_576 ?
F008 K002 K002 106.00(4) . 2_576 ?
F009 K002 K002 154.43(4) 2_666 2_576 ?
C017 P003 C01A 110.16(14) . . ?
C017 P003 C018 103.30(14) . . ?
C01A P003 C018 104.74(14) . . ?
C017 P003 Au01 113.88(10) . . ?
C01A P003 Au01 113.24(10) . . ?
C018 P003 Au01 110.67(10) . . ?
F006 P004 F009 176.94(11) . . ?
F006 P004 N014 93.62(10) . . ?
F009 P004 N014 89.41(10) . . ?
F006 P004 C01K 87.83(12) . . ?
F009 P004 C01K 92.76(12) . . ?
N014 P004 C01K 87.26(13) . . ?
F006 P004 C01I 88.17(11) . . ?
F009 P004 C01I 91.52(11) . . ?
N014 P004 C01I 87.70(13) . . ?
C01K P004 C01I 173.35(14) . . ?
F006 P004 C01J 91.53(12) . . ?
F009 P004 C01J 85.44(12) . . ?
N014 P004 C01J 174.80(13) . . ?
C01K P004 C01J 92.23(15) . . ?
C01I P004 C01J 93.18(15) . . ?
F007 P005 F008 177.26(10) . . ?
F007 P005 N015 93.76(10) . . ?
F008 P005 N015 88.98(10) . . ?
F007 P005 C01V 86.54(12) . . ?
F008 P005 C01V 93.45(12) . . ?
N015 P005 C01V 87.80(13) . . ?
F007 P005 C01H 87.58(12) . . ?
F008 P005 C01H 92.66(12) . . ?
N015 P005 C01H 87.57(12) . . ?
C01V P005 C01H 172.26(14) . . ?
F007 P005 C01N 92.98(12) . . ?
F008 P005 C01N 84.28(11) . . ?
N015 P005 C01N 173.25(12) . . ?
C01V P005 C01N 92.73(14) . . ?
C01H P005 C01N 92.59(14) . . ?
P005 F008 K002 135.67(9) . . ?
P004 F009 K002 134.07(9) . 2_666 ?
C01N F00G K002 119.30(18) . . ?
C01J F00N K002 115.53(19) . 2_666 ?
C01W F00P K002 148.92(19) . . ?
C020 F00W K002 148.51(19) . 2_666 ?
C1 N014 C01C 108.3(2) . . ?
C1 N014 P004 130.30(19) . . ?
C01C N014 P004 120.95(19) . . ?
C1 N015 C01B 108.2(2) . . ?
C1 N015 P005 130.95(19) . . ?
C01B N015 P005 120.8(2) . . ?
C01E C017 C01O 118.6(3) . . ?
C01E C017 P003 122.1(2) . . ?
C01O C017 P003 119.2(2) . . ?
C01T C018 C01L 118.6(3) . . ?
C01T C018 P003 118.0(2) . . ?
C01L C018 P003 123.4(2) . . ?
C024 N019 K002 141.7(3) . . ?
C024 N019 K002 113.7(3) . 2_576 ?
K002 N019 K002 103.62(11) . 2_576 ?
C01F C01A C01G 119.3(3) . . ?
C01F C01A P003 124.2(2) . . ?
C01G C01A P003 116.5(2) . . ?
C01C C01B N015 108.0(3) . . ?
C01C C01B H01B 126.0 . . ?
N015 C01B H01B 126.0 . . ?
C01B C01C N014 108.2(3) . . ?
C01B C01C H01C 125.9 . . ?
N014 C01C H01C 125.9 . . ?
C023 N01D K002 157.2(3) . . ?
C01P C01E C017 120.6(3) . . ?
C01P C01E H01E 119.7 . . ?
C017 C01E H01E 119.7 . . ?
C01M C01F C01A 119.9(3) . . ?
C01M C01F H01F 120.0 . . ?
C01A C01F H01F 120.0 . . ?
C01R C01G C01A 120.2(3) . . ?
C01R C01G H01G 119.9 . . ?
C01A C01G H01G 119.9 . . ?
F00I C01H F00C 105.0(2) . . ?
F00I C01H C01W 106.1(3) . . ?
F00C C01H C01W 103.6(3) . . ?
F00I C01H P005 110.9(2) . . ?
F00C C01H P005 108.8(2) . . ?
C01W C01H P005 121.2(2) . . ?
F00A C01I F00J 104.7(2) . . ?
F00A C01I C020 103.9(3) . . ?
F00J C01I C020 105.4(3) . . ?
F00A C01I P004 109.2(2) . . ?
F00J C01I P004 111.8(2) . . ?
C020 C01I P004 120.6(2) . . ?
F00T C01J F00N 104.2(3) . . ?
F00T C01J C021 105.0(3) . . ?
F00N C01J C021 105.7(3) . . ?
F00T C01J P004 109.2(2) . . ?
F00N C01J P004 108.7(2) . . ?
C021 C01J P004 122.5(2) . . ?
F00S C01K F00K 104.5(2) . . ?
F00S C01K C01Q 105.5(3) . . ?
F00K C01K C01Q 104.2(3) . . ?
F00S C01K P004 110.3(2) . . ?
F00K C01K P004 108.8(2) . . ?
C01Q C01K P004 122.2(2) . . ?
C01S C01L C018 120.1(3) . . ?
C01S C01L H01L 120.0 . . ?
C018 C01L H01L 120.0 . . ?
C01U C01M C01F 120.7(3) . . ?
C01U C01M H01M 119.6 . . ?
C01F C01M H01M 119.6 . . ?
F00F C01N F00G 103.7(2) . . ?
F00F C01N C01Z 104.8(3) . . ?
F00G C01N C01Z 105.1(3) . . ?
F00F C01N P005 109.5(2) . . ?
F00G C01N P005 107.3(2) . . ?
C01Z C01N P005 124.6(2) . . ?
C022 C01O C017 120.2(3) . . ?
C022 C01O H01O 119.9 . . ?
C017 C01O H01O 119.9 . . ?
C01X C01P C01E 120.3(3) . . ?
C01X C01P H01P 119.9 . . ?
C01E C01P H01P 119.9 . . ?
F00Y C01Q F00Q 107.8(3) . . ?
F00Y C01Q F00Z 107.6(3) . . ?
F00Q C01Q F00Z 106.9(3) . . ?
F00Y C01Q C01K 114.1(3) . . ?
F00Q C01Q C01K 111.0(3) . . ?
F00Z C01Q C01K 109.2(3) . . ?
C01G C01R C01U 120.1(3) . . ?
C01G C01R H01R 120.0 . . ?
C01U C01R H01R 120.0 . . ?
C026 C01S C01L 120.4(3) . . ?
C026 C01S H01S 119.8 . . ?
C01L C01S H01S 119.8 . . ?
C025 C01T C018 120.7(3) . . ?
C025 C01T H01T 119.6 . . ?
C018 C01T H01T 119.6 . . ?
C01M C01U C01R 119.8(3) . . ?
C01M C01U H01U 120.1 . . ?
C01R C01U H01U 120.1 . . ?
F00D C01V F00B 105.0(2) . . ?
F00D C01V C01Y 105.2(3) . . ?
F00B C01V C01Y 104.1(3) . . ?
F00D C01V P005 109.7(2) . . ?
F00B C01V P005 108.4(2) . . ?
C01Y C01V P005 123.1(2) . . ?
F00M C01W F00U 107.5(3) . . ?
F00M C01W F00P 107.8(3) . . ?
F00U C01W F00P 107.0(3) . . ?
F00M C01W C01H 111.1(3) . . ?
F00U C01W C01H 109.9(3) . . ?
F00P C01W C01H 113.4(3) . . ?
C022 C01X C01P 119.7(3) . . ?
C022 C01X H01X 120.2 . . ?
C01P C01X H01X 120.2 . . ?
F00X C01Y F00O 107.9(3) . . ?
F00X C01Y F010 107.5(3) . . ?
F00O C01Y F010 107.3(3) . . ?
F00X C01Y C01V 113.4(3) . . ?
F00O C01Y C01V 111.5(3) . . ?
F010 C01Y C01V 109.0(3) . . ?
F00L C01Z F00H 107.7(3) . . ?
F00L C01Z F011 107.7(3) . . ?
F00H C01Z F011 107.7(3) . . ?
F00L C01Z C01N 111.8(3) . . ?
F00H C01Z C01N 112.8(3) . . ?
F011 C01Z C01N 108.9(3) . . ?
F00E C020 F00W 108.4(3) . . ?
F00E C020 F00V 107.1(3) . . ?
F00W C020 F00V 106.6(3) . . ?
F00E C020 C01I 111.1(3) . . ?
F00W C020 C01I 113.6(3) . . ?
F00V C020 C01I 109.8(3) . . ?
F012 C021 F00R 107.8(3) . . ?
F012 C021 F013 107.7(3) . . ?
F00R C021 F013 107.0(3) . . ?
F012 C021 C01J 112.7(3) . . ?
F00R C021 C01J 112.6(3) . . ?
F013 C021 C01J 108.8(3) . . ?
C01X C022 C01O 120.6(3) . . ?
C01X C022 H022 119.7 . . ?
C01O C022 H022 119.7 . . ?
N01D C023 C027 179.2(5) . . ?
N019 C024 C028 177.4(5) . . ?
C026 C025 C01T 120.2(4) . . ?
C026 C025 H025 119.9 . . ?
C01T C025 H025 119.9 . . ?
C01S C026 C025 120.0(3) . . ?
C01S C026 H026 120.0 . . ?
C025 C026 H026 120.0 . . ?
C023 C027 H02A 109.5 . . ?
C023 C027 H02B 109.5 . . ?
H02A C027 H02B 109.5 . . ?
C023 C027 H02C 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
C024 C028 H02D 109.5 . . ?
C024 C028 H02E 109.5 . . ?
H02D C028 H02E 109.5 . . ?
C024 C028 H02F 109.5 . . ?
H02D C028 H02F 109.5 . . ?
H02E C028 H02F 109.5 . . ?

_refine_diff_density_max         1.437
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.097

