# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
# 
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data_yww-czu-1a
_database_code_depnum_ccdc_archive 'CCDC 1962895'
loop_
_audit_author_name
_audit_author_address
'Tangxin Xiao'
;Changzhou University
China
;
_audit_update_record             
;
2019-11-01 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_yww-czu-1a          
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A         98 %Fit
RESPONSE: There are four molecules in the unit cell. The two molecules related by 21 screw symmetry are almost related by an A centering, disordered side chains break this symmetry, thus preventing the possible additional symmetry.
;
_vrf_PLAT241_yww-czu-1a          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         F4 Check
RESPONSE: The alert caused from the continuous disorder of PF6 group.
;
_vrf_PLAT241_yww-czu-1a_2        
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         F9 Check
RESPONSE: These alerts caused from the continuous disorder of the side chains and PF6 groups.
;
# Added during the CSD deposition process: Friday 01 November 2019 07:56 AM
# end Validation Reply Form

_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 F12 K2 N16 O16 P2'
_chemical_formula_sum            'C64 H92 F12 K2 N16 O16 P2'
_chemical_formula_weight         1709.67
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.5377(3)
_cell_length_b                   16.9875(3)
_cell_length_c                   31.4097(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.689(2)
_cell_angle_gamma                90
_cell_volume                     7748.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33484
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      30.2240
_cell_measurement_theta_min      2.2680
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            89268
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.169
_diffrn_reflns_theta_min         1.845
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  61.00   0.50   11.01    --  -13.65  78.00 -73.00  218
  2  ω     39.00  97.00   0.50   11.01    --   12.17 178.00 120.00  116
  3  ω    -63.00  29.00   0.50   11.01    --   12.17 -57.00 -30.00  184
  4  ω    -22.00   9.00   0.50   11.01    --  -13.65 -99.00  30.00   62
  5  ω     36.00  98.00   0.50   11.01    --   12.17-178.00 150.00  124
  6  ω    -88.00  21.00   0.50   11.01    --  -13.65 -78.00 162.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193747000
_diffrn_orient_matrix_UB_12      -0.0252477000
_diffrn_orient_matrix_UB_13      0.0151691000
_diffrn_orient_matrix_UB_21      -0.0174429000
_diffrn_orient_matrix_UB_22      -0.0247346000
_diffrn_orient_matrix_UB_23      -0.0167076000
_diffrn_orient_matrix_UB_31      0.0413012000
_diffrn_orient_matrix_UB_32      -0.0222430000
_diffrn_orient_matrix_UB_33      0.0013566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12945
_reflns_number_total             18989
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43d (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         18989
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0523
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+2.6556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C43 \\sim O1-C43A
 with sigma of 0.02
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.04
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C37-C39 \\sim C37-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 O15-C11 \\sim O15-C11A
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C5-C6 \\sim C5-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C5-C7 \\sim C5-C7A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.04
 C3-C5 \\sim C5-C6A \\sim C6A-C7A \\sim C7A-C8A
 with sigma of 0.01
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C35-C37 \\sim C37-C38A \\sim C38A-C39A
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C37, C38A, C38, C39A, C39, C40, C40A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C27, C28, C28A, C29A, C30A, C30, C29
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 C5, C6, C6A, C7, C7A, C8A, C8
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
4. Others
 Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(1)
 Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=1-FVAR(2)
 Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=FVAR(2)
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(3)
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=
 Sof(H39D)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(H37A)=Sof(H37B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=1-FVAR(5)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(5)
 Sof(H5BC)=Sof(H5BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(6)
 Sof(H5AA)=Sof(H5AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C7)=Sof(H7A)=Sof(H7B)=FVAR(6)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B), C54(H54A,H54B), C53(H53A,H53B), C20(H20A,
 H20B), C42(H42A,H42B), C42(H42C,H42D), C10(H10A,H10B), C10(H10C,H10D),
 C52(H52A,H52B), C61(H61A,H61B), C23(H23A,H23B), C27(H27A,H27B), C27(H27C,H27D),
  C55(H55A,H55B), C45(H45A,H45B), C13(H13A,H13B), C12(H12A,H12B), C44(H44A,
 H44B), C62(H62A,H62B), C62(H62C,H62D), C11(H11A,H11B), C28(H28A,H28B),
 C37(H37A,H37B), C37(H37C,H37D), C5(H5AA,H5AB), C5(H5BC,H5BD), C29(H29A,H29B),
 C63(H63A,H63B), C39(H39A,H39B), C38(H38A,H38B), C43(H43A,H43B), C6(H6A,H6B),
 C7(H7A,H7B), C43A(H43C,H43D), C63A(H63C,H63D), C28A(H28C,H28D), C29A(H29C,
 H29D), C38A(H38C,H38D), C39A(H39C,H39D), C11A(H11C,H11D), C6A(H6AA,H6AB),
 C7A(H7AA,H7AB)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N14(H14), N7(H7), N10(H10), N1(H1), N0AA(H0AA), N9(H9),
 N13(H13), N5(H5), N11(H11), N4(H4), C59(H59), C31(H31), C18(H18), C34(H34),
 C50(H50), C15(H15), C47(H47), C2(H2), C16(H16), C49(H49), C17(H17), C48(H48)
5.c Idealised Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C64(H64A,H64B,H64C), C40(H40A,H40B,H40C), C64A(H64D,H64E,
 H64F), C30A(H30D,H30E,H30F), C40A(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K2 K 0.22304(3) 0.60906(2) 0.67831(2) 0.03372(11) Uani 1 1 d . . . . .
K1 K 0.27911(3) 0.61652(2) 0.32167(2) 0.03520(11) Uani 1 1 d . . . . .
P1 P 0.35357(4) 0.58712(3) 0.21339(2) 0.03962(14) Uani 1 1 d . . . . .
P2 P 0.14743(4) 0.57039(3) 0.78587(2) 0.03941(14) Uani 1 1 d . . . . .
O12 O 0.32904(9) 0.47198(7) 0.68665(4) 0.0318(3) Uani 1 1 d . . . . .
O4 O 0.16829(10) 0.48130(8) 0.31152(4) 0.0355(3) Uani 1 1 d . . . . .
F6 F 0.27026(9) 0.63260(8) 0.23403(4) 0.0557(4) Uani 1 1 d . . . . .
F9 F 0.23347(10) 0.61478(8) 0.76706(4) 0.0575(4) Uani 1 1 d . . . . .
O5 O 0.42523(10) 0.56204(8) 0.38475(4) 0.0390(3) Uani 1 1 d . . . . .
O14 O 0.33138(11) 0.74871(8) 0.69613(4) 0.0412(3) Uani 1 1 d . . . . .
O13 O 0.41708(10) 0.61647(8) 0.70385(4) 0.0363(3) Uani 1 1 d . . . . .
O3 O 0.08743(10) 0.63139(8) 0.29916(4) 0.0383(3) Uani 1 1 d . . . . .
O11 O 0.29490(11) 0.61673(8) 0.60118(4) 0.0387(3) Uani 1 1 d . . . . .
O10 O 0.07820(10) 0.55342(8) 0.61455(4) 0.0386(3) Uani 1 1 d . . . . .
O2 O 0.17876(11) 0.76160(8) 0.30635(5) 0.0416(3) Uani 1 1 d . . . . .
O16 O 0.21005(11) 0.61500(8) 0.39861(4) 0.0419(3) Uani 1 1 d . . . . .
O9 O 0.35779(12) 0.35539(8) 0.54414(4) 0.0448(4) Uani 1 1 d . . . . .
O7 O 0.12596(12) 0.35497(8) 0.45030(5) 0.0475(4) Uani 1 1 d . . . . .
F3 F 0.43727(11) 0.54063(10) 0.19470(5) 0.0691(4) Uani 1 1 d . . . . .
N8 N 0.10044(11) 0.52031(9) 0.54556(5) 0.0300(3) Uani 1 1 d . . . . .
O6 O 0.44782(13) 0.81863(8) 0.45502(5) 0.0514(4) Uani 1 1 d . . . . .
F11 F 0.14203(12) 0.63372(10) 0.82182(5) 0.0757(5) Uani 1 1 d . . . . .
F8 F 0.15437(11) 0.50591(10) 0.74872(5) 0.0741(5) Uani 1 1 d . . . . .
N2 N 0.40019(11) 0.52532(9) 0.45293(5) 0.0304(3) Uani 1 1 d . . . . .
N3 N 0.36538(11) 0.48345(9) 0.52022(5) 0.0316(3) Uani 1 1 d . . . . .
H3 H 0.360408 0.532171 0.527188 0.038 Uiso 1 1 calc R . . . .
O8 O 0.08170(13) 0.81548(9) 0.55021(5) 0.0539(4) Uani 1 1 d . . . . .
N15 N 0.16290(11) 0.64971(9) 0.46363(5) 0.0311(3) Uani 1 1 d . . . . .
N12 N 0.34914(11) 0.65252(9) 0.53754(5) 0.0305(3) Uani 1 1 d . . . . .
F10 F 0.06069(11) 0.52512(11) 0.80263(5) 0.0746(5) Uani 1 1 d . . . . .
N6 N 0.13208(11) 0.48122(9) 0.47731(5) 0.0327(3) Uani 1 1 d . . . . .
H6 H 0.141899 0.529879 0.471485 0.039 Uiso 1 1 calc R . . . .
O15 O 0.13937(12) 0.75783(9) 0.68041(5) 0.0535(4) Uani 1 1 d D . . . .
O1 O 0.36716(12) 0.76750(9) 0.32809(6) 0.0572(5) Uani 1 1 d D . . . .
N14 N 0.11236(12) 0.68923(9) 0.52867(5) 0.0348(4) Uani 1 1 d . . . . .
H14 H 0.107856 0.640241 0.535150 0.042 Uiso 1 1 calc R . . . .
N7 N 0.09130(12) 0.38691(9) 0.52678(5) 0.0342(4) Uani 1 1 d . . . . .
H7 H 0.097721 0.351925 0.507357 0.041 Uiso 1 1 calc R . . . .
N10 N 0.40622(12) 0.69295(9) 0.47394(5) 0.0349(4) Uani 1 1 d . . . . .
H10 H 0.407397 0.644200 0.466606 0.042 Uiso 1 1 calc R . . . .
N1 N 0.39978(12) 0.39052(9) 0.46883(5) 0.0336(4) Uani 1 1 d . . . . .
H1 H 0.391189 0.354573 0.487506 0.040 Uiso 1 1 calc R . . . .
F7 F 0.08064(12) 0.61910(10) 0.75490(6) 0.0809(5) Uani 1 1 d . . . . .
N0AA N 0.32136(12) 0.45515(9) 0.58811(5) 0.0350(4) Uani 1 1 d . . . . .
H0AA H 0.317591 0.505186 0.591815 0.042 Uiso 1 1 calc R . . . .
N9 N 0.45774(13) 0.71895(10) 0.40759(5) 0.0382(4) Uani 1 1 d . . . . .
H9 H 0.445435 0.670420 0.402000 0.046 Uiso 1 1 calc R . . . .
F1 F 0.36108(13) 0.65299(12) 0.17955(6) 0.0965(7) Uani 1 1 d . . . . .
N13 N 0.06152(12) 0.71396(10) 0.59536(5) 0.0385(4) Uani 1 1 d . . . . .
H13 H 0.071731 0.664977 0.600620 0.046 Uiso 1 1 calc R . . . .
N5 N 0.17284(12) 0.45487(10) 0.40879(5) 0.0381(4) Uani 1 1 d . . . . .
H5 H 0.181600 0.504679 0.406232 0.046 Uiso 1 1 calc R . . . .
F4 F 0.34270(12) 0.51846(10) 0.24777(6) 0.0880(6) Uani 1 1 d . . . . .
F12 F 0.21533(13) 0.51867(11) 0.81499(6) 0.0879(6) Uani 1 1 d . . . . .
N11 N 0.36647(14) 0.78774(9) 0.52351(5) 0.0420(4) Uani 1 1 d . . . . .
H11 H 0.384017 0.823313 0.506171 0.050 Uiso 1 1 calc R . . . .
F5 F 0.42285(12) 0.62851(12) 0.24580(7) 0.0965(7) Uani 1 1 d . . . . .
N4 N 0.16064(13) 0.78418(10) 0.48117(5) 0.0423(4) Uani 1 1 d . . . . .
H4 H 0.146469 0.819691 0.499239 0.051 Uiso 1 1 calc R . . . .
C25 C 0.38936(13) 0.46663(10) 0.47951(6) 0.0291(4) Uani 1 1 d . . . . .
F2 F 0.28189(14) 0.54151(14) 0.18331(7) 0.1049(7) Uani 1 1 d . . . . .
C57 C 0.10692(13) 0.46298(11) 0.51777(6) 0.0295(4) Uani 1 1 d . . . . .
C01F C 0.14609(13) 0.70741(11) 0.49011(6) 0.0324(4) Uani 1 1 d . . . . .
C22 C 0.35969(14) 0.40793(11) 0.66204(6) 0.0330(4) Uani 1 1 d . . . . .
H22A H 0.357418 0.359598 0.678400 0.040 Uiso 1 1 calc R . . . .
H22B H 0.422837 0.416637 0.654505 0.040 Uiso 1 1 calc R . . . .
C21 C 0.38753(14) 0.48607(11) 0.72381(6) 0.0327(4) Uani 1 1 d . . . . .
H21A H 0.415189 0.436801 0.733365 0.039 Uiso 1 1 calc R . . . .
H21B H 0.350789 0.505935 0.746459 0.039 Uiso 1 1 calc R . . . .
C24 C 0.34838(14) 0.42646(11) 0.55133(6) 0.0331(4) Uani 1 1 d . . . . .
C32 C 0.42050(13) 0.50808(11) 0.41148(6) 0.0312(4) Uani 1 1 d . . . . .
C60 C 0.07816(13) 0.50126(11) 0.58668(6) 0.0315(4) Uani 1 1 d . . . . .
C33 C 0.31598(13) 0.67111(11) 0.57683(6) 0.0325(4) Uani 1 1 d . . . . .
C36 C 0.37301(14) 0.71062(10) 0.51270(6) 0.0324(4) Uani 1 1 d . . . . .
C54 C 0.13158(15) 0.41631(12) 0.33399(6) 0.0388(5) Uani 1 1 d . . . . .
H54A H 0.130285 0.369790 0.316059 0.047 Uiso 1 1 calc R . . . .
H54B H 0.069082 0.427878 0.341549 0.047 Uiso 1 1 calc R . . . .
C1 C 0.19640(14) 0.66869(12) 0.42458(6) 0.0347(4) Uani 1 1 d . . . . .
C53 C 0.11065(15) 0.50207(12) 0.27507(6) 0.0375(4) Uani 1 1 d . . . . .
H53A H 0.080534 0.455125 0.263682 0.045 Uiso 1 1 calc R . . . .
H53B H 0.148421 0.523464 0.253194 0.045 Uiso 1 1 calc R . . . .
C46 C 0.08486(16) 0.76827(12) 0.30818(6) 0.0406(5) Uani 1 1 d . . . . .
C26 C 0.42385(14) 0.36919(11) 0.42870(6) 0.0340(4) Uani 1 1 d . . . . .
C58 C 0.06531(13) 0.36398(11) 0.56637(6) 0.0335(4) Uani 1 1 d . . . . .
C20 C 0.46181(14) 0.54386(11) 0.71535(6) 0.0339(4) Uani 1 1 d . . . . .
H20A H 0.501960 0.550910 0.740601 0.041 Uiso 1 1 calc R . . . .
H20B H 0.498461 0.525457 0.692319 0.041 Uiso 1 1 calc R . . . .
C56 C 0.14278(14) 0.42562(11) 0.44489(6) 0.0348(4) Uani 1 1 d . . . . .
C19 C 0.47204(15) 0.68107(11) 0.69981(6) 0.0354(4) Uani 1 1 d . . . . .
C59 C 0.05678(14) 0.42021(11) 0.59608(6) 0.0352(4) Uani 1 1 d . . . . .
H59 H 0.036974 0.406830 0.622861 0.042 Uiso 1 1 calc R . . . .
C14 C 0.42565(16) 0.75282(12) 0.69480(6) 0.0392(5) Uani 1 1 d . . . . .
C51 C 0.03536(15) 0.69786(12) 0.30400(6) 0.0382(5) Uani 1 1 d . . . . .
C31 C 0.43589(14) 0.42702(11) 0.40019(6) 0.0362(4) Uani 1 1 d . . . . .
H31 H 0.454260 0.414611 0.373033 0.043 Uiso 1 1 calc R . . . .
C41 C 0.43859(15) 0.74845(11) 0.44519(6) 0.0374(4) Uani 1 1 d . . . . .
C42 C 0.49951(15) 0.76793(13) 0.37553(7) 0.0412(5) Uani 1 1 d D . . . .
H42A H 0.532451 0.734616 0.356315 0.049 Uiso 0.416(5) 1 calc R . P A 1
H42B H 0.543658 0.803407 0.389481 0.049 Uiso 0.416(5) 1 calc R . P A 1
H42C H 0.565186 0.757704 0.375920 0.049 Uiso 0.584(5) 1 calc R . P A 2
H42D H 0.490834 0.822965 0.382526 0.049 Uiso 0.584(5) 1 calc R . P A 2
C9 C 0.08447(15) 0.74469(12) 0.55852(6) 0.0384(5) Uani 1 1 d . . . . .
C10 C 0.01896(15) 0.76331(13) 0.62692(7) 0.0421(5) Uani 1 1 d D . . . .
H10A H -0.016784 0.730127 0.645083 0.050 Uiso 0.804(6) 1 calc R . P B 1
H10B H -0.023237 0.799578 0.612286 0.050 Uiso 0.804(6) 1 calc R . P B 1
H10C H 0.031478 0.818119 0.620759 0.050 Uiso 0.196(6) 1 calc R . P B 2
H10D H -0.047237 0.755827 0.624680 0.050 Uiso 0.196(6) 1 calc R . P B 2
C52 C 0.03930(14) 0.56119(12) 0.28575(6) 0.0376(4) Uani 1 1 d . . . . .
H52A H -0.001145 0.571940 0.260990 0.045 Uiso 1 1 calc R . . . .
H52B H 0.002453 0.541607 0.308431 0.045 Uiso 1 1 calc R . . . .
C61 C 0.05388(15) 0.27748(11) 0.57291(7) 0.0408(5) Uani 1 1 d . . . . .
H61A H 0.016766 0.255870 0.549243 0.049 Uiso 1 1 calc R . . . .
H61B H 0.021313 0.268685 0.598744 0.049 Uiso 1 1 calc R . . . .
C18 C 0.56751(16) 0.67950(14) 0.70073(6) 0.0436(5) Uani 1 1 d . . . . .
H18 H 0.598762 0.632042 0.704423 0.052 Uiso 1 1 calc R . . . .
C23 C 0.29810(16) 0.40111(12) 0.62218(6) 0.0381(5) Uani 1 1 d . . . . .
H23A H 0.301302 0.347603 0.611579 0.046 Uiso 1 1 calc R . . . .
H23B H 0.235031 0.410856 0.629523 0.046 Uiso 1 1 calc R . . . .
C34 C 0.30664(15) 0.75276(12) 0.58836(6) 0.0394(5) Uani 1 1 d . . . . .
H34 H 0.282794 0.766088 0.614360 0.047 Uiso 1 1 calc R . . . .
C50 C -0.05994(16) 0.69912(15) 0.30428(7) 0.0468(5) Uani 1 1 d . . . . .
H50 H -0.093058 0.652426 0.301444 0.056 Uiso 1 1 calc R . . . .
C27 C 0.43352(16) 0.28277(12) 0.41988(7) 0.0429(4) Uani 1 1 d D U . . .
H27A H 0.470771 0.259624 0.443061 0.052 Uiso 0.797(5) 1 calc R . P C 1
H27B H 0.467162 0.276785 0.394130 0.052 Uiso 0.797(5) 1 calc R . P C 1
H27C H 0.481554 0.259512 0.438312 0.052 Uiso 0.203(5) 1 calc R . P C 2
H27D H 0.447588 0.273587 0.390409 0.052 Uiso 0.203(5) 1 calc R . P C 2
C15 C 0.47527(19) 0.82158(13) 0.68955(7) 0.0497(6) Uani 1 1 d . . . . .
H15 H 0.444629 0.869276 0.685620 0.060 Uiso 1 1 calc R . . . .
C55 C 0.19092(17) 0.40174(13) 0.37345(6) 0.0436(5) Uani 1 1 d . . . . .
H55A H 0.181647 0.347962 0.382705 0.052 Uiso 1 1 calc R . . . .
H55B H 0.254959 0.407037 0.366534 0.052 Uiso 1 1 calc R . . . .
C47 C 0.03829(19) 0.83841(13) 0.31333(7) 0.0503(6) Uani 1 1 d . . . . .
H47 H 0.070983 0.885253 0.316573 0.060 Uiso 1 1 calc R . . . .
C35 C 0.33228(17) 0.80968(12) 0.56169(7) 0.0447(5) Uani 1 1 d D . . . .
C2 C 0.21511(16) 0.74975(13) 0.41508(7) 0.0440(5) Uani 1 1 d . . . . .
H2 H 0.239259 0.763114 0.389153 0.053 Uiso 1 1 calc R . . . .
C45 C 0.23024(18) 0.83248(12) 0.30150(8) 0.0507(6) Uani 1 1 d . . . . .
H45A H 0.229591 0.863744 0.327328 0.061 Uiso 1 1 calc R . . . .
H45B H 0.203682 0.863480 0.278082 0.061 Uiso 1 1 calc R . . . .
C13 C 0.28271(19) 0.82025(12) 0.70345(8) 0.0515(6) Uani 1 1 d . . . . .
H13A H 0.280709 0.852799 0.678048 0.062 Uiso 1 1 calc R . . . .
H13B H 0.312853 0.849619 0.726619 0.062 Uiso 1 1 calc R . . . .
C16 C 0.5708(2) 0.81907(15) 0.69017(7) 0.0574(7) Uani 1 1 d . . . . .
H16 H 0.604097 0.865160 0.686537 0.069 Uiso 1 1 calc R . . . .
C49 C -0.10607(18) 0.77008(17) 0.30881(7) 0.0562(7) Uani 1 1 d . . . . .
H49 H -0.170059 0.770943 0.308550 0.067 Uiso 1 1 calc R . . . .
C17 C 0.61631(18) 0.74909(15) 0.69610(7) 0.0533(6) Uani 1 1 d . . . . .
H17 H 0.680333 0.748091 0.697039 0.064 Uiso 1 1 calc R . . . .
C3 C 0.19787(18) 0.80608(13) 0.44345(7) 0.0488(6) Uani 1 1 d D . . . .
C12 C 0.1882(2) 0.79761(15) 0.71452(8) 0.0591(7) Uani 1 1 d . . . . .
H12A H 0.191740 0.763620 0.739357 0.071 Uiso 1 1 calc R . . . .
H12B H 0.154378 0.844544 0.721853 0.071 Uiso 1 1 calc R . . . .
C48 C -0.0572(2) 0.83894(16) 0.31367(7) 0.0589(7) Uani 1 1 d . . . . .
H48 H -0.088188 0.886200 0.317198 0.071 Uiso 1 1 calc R . . . .
C44 C 0.32619(19) 0.80926(14) 0.29271(8) 0.0574(7) Uani 1 1 d . . . . .
H44A H 0.325788 0.776257 0.267499 0.069 Uiso 1 1 calc R . . . .
H44B H 0.362230 0.855933 0.287257 0.069 Uiso 1 1 calc R . . . .
C62 C 0.14677(18) 0.23413(14) 0.57639(10) 0.0571(6) Uani 1 1 d D . . . .
H62A H 0.185466 0.253755 0.554404 0.068 Uiso 0.673(5) 1 calc R . P D 1
H62B H 0.177077 0.246330 0.603766 0.068 Uiso 0.673(5) 1 calc R . P D 1
H62C H 0.186572 0.266630 0.594753 0.068 Uiso 0.327(5) 1 calc R . P D 2
H62D H 0.135517 0.186537 0.592395 0.068 Uiso 0.327(5) 1 calc R . P D 2
C11 C 0.08697(18) 0.80989(14) 0.65450(8) 0.0387(8) Uani 0.804(6) 1 d D . P B 1
H11A H 0.127064 0.839835 0.636725 0.046 Uiso 0.804(6) 1 calc R . P B 1
H11B H 0.054440 0.846514 0.672103 0.046 Uiso 0.804(6) 1 calc R . P B 1
C28 C 0.3446(2) 0.23575(16) 0.41452(12) 0.0450(6) Uani 0.797(5) 1 d D U P C 1
H28A H 0.302620 0.264242 0.395190 0.054 Uiso 0.797(5) 1 calc R . P C 1
H28B H 0.358403 0.186003 0.401066 0.054 Uiso 0.797(5) 1 calc R . P C 1
C37 C 0.3246(2) 0.89729(14) 0.56885(9) 0.0702(6) Uani 1 1 d D U . . .
H37A H 0.269133 0.915140 0.553376 0.084 Uiso 0.718(5) 1 calc R . P E 1
H37B H 0.315126 0.905356 0.598907 0.084 Uiso 0.718(5) 1 calc R . P E 1
H37C H 0.284347 0.908974 0.591813 0.084 Uiso 0.282(5) 1 calc R . P E 2
H37D H 0.301966 0.924130 0.543186 0.084 Uiso 0.282(5) 1 calc R . P E 2
C5 C 0.2180(3) 0.89200(15) 0.43873(11) 0.0851(8) Uani 1 1 d D U . . .
H5AA H 0.234900 0.901364 0.409651 0.102 Uiso 0.680(5) 1 calc R . P F 1
H5AB H 0.271123 0.904786 0.457263 0.102 Uiso 0.680(5) 1 calc R . P F 1
H5BC H 0.230407 0.914953 0.466683 0.102 Uiso 0.320(5) 1 calc R . P F 2
H5BD H 0.272583 0.898469 0.422473 0.102 Uiso 0.320(5) 1 calc R . P F 2
C29 C 0.2962(2) 0.21885(19) 0.45444(11) 0.0584(8) Uani 0.797(5) 1 d D U P C 1
H29A H 0.278040 0.268183 0.467146 0.070 Uiso 0.797(5) 1 calc R . P C 1
H29B H 0.338363 0.192479 0.474574 0.070 Uiso 0.797(5) 1 calc R . P C 1
C63 C 0.1390(3) 0.14807(18) 0.57217(11) 0.0510(10) Uani 0.673(5) 1 d D . P D 1
H63A H 0.108565 0.135513 0.544883 0.061 Uiso 0.673(5) 1 calc R . P D 1
H63B H 0.101201 0.128005 0.594365 0.061 Uiso 0.673(5) 1 calc R . P D 1
C39 C 0.4796(4) 0.9341(3) 0.58727(17) 0.0841(12) Uani 0.718(5) 1 d D U P E 1
H39A H 0.494536 0.878492 0.586613 0.101 Uiso 0.718(5) 1 calc R . P E 1
H39B H 0.462431 0.946889 0.615930 0.101 Uiso 0.718(5) 1 calc R . P E 1
C38 C 0.3999(3) 0.9493(2) 0.55720(14) 0.0709(8) Uani 0.718(5) 1 d D U P E 1
H38A H 0.381007 1.003917 0.559008 0.085 Uiso 0.718(5) 1 calc R . P E 1
H38B H 0.416546 0.938705 0.528201 0.085 Uiso 0.718(5) 1 calc R . P E 1
C30 C 0.2115(3) 0.1679(3) 0.44653(16) 0.0814(12) Uani 0.797(5) 1 d D U P C 1
H30A H 0.166188 0.196391 0.429489 0.122 Uiso 0.797(5) 1 calc GR . P C 1
H30B H 0.186495 0.154094 0.473284 0.122 Uiso 0.797(5) 1 calc GR . P C 1
H30C H 0.228124 0.120827 0.431798 0.122 Uiso 0.797(5) 1 calc GR . P C 1
C43 C 0.4259(4) 0.8169(3) 0.34936(15) 0.0396(14) Uani 0.416(5) 1 d D . P A 1
H43A H 0.392157 0.849999 0.368378 0.048 Uiso 0.416(5) 1 calc R . P A 1
H43B H 0.455884 0.850623 0.329307 0.048 Uiso 0.416(5) 1 calc R . P A 1
C64 C 0.2338(4) 0.1069(3) 0.57541(19) 0.0858(17) Uani 0.673(5) 1 d D . P D 1
H64A H 0.268855 0.121925 0.551579 0.129 Uiso 0.673(5) 1 calc GR . P D 1
H64B H 0.225151 0.050871 0.575248 0.129 Uiso 0.673(5) 1 calc GR . P D 1
H64C H 0.266167 0.122304 0.601415 0.129 Uiso 0.673(5) 1 calc GR . P D 1
C6 C 0.1404(4) 0.9484(3) 0.44866(18) 0.0949(13) Uani 0.680(5) 1 d D U P F 1
H6A H 0.113059 0.932250 0.474848 0.114 Uiso 0.680(5) 1 calc R . P F 1
H6B H 0.165297 1.000972 0.452901 0.114 Uiso 0.680(5) 1 calc R . P F 1
C40 C 0.5660(4) 0.9822(3) 0.5769(2) 0.1050(17) Uani 0.718(5) 1 d D U P E 1
H40A H 0.584890 0.968305 0.548958 0.158 Uiso 0.718(5) 1 calc GR . P E 1
H40B H 0.614909 0.970744 0.597534 0.158 Uiso 0.718(5) 1 calc GR . P E 1
H40C H 0.551868 1.037355 0.577624 0.158 Uiso 0.718(5) 1 calc GR . P E 1
C8 C -0.0162(7) 1.0032(5) 0.4160(3) 0.165(3) Uani 0.680(5) 1 d D U P F 1
H8A H -0.065231 0.974457 0.428270 0.247 Uiso 0.680(5) 1 calc R . P F 1
H8B H -0.035017 1.019278 0.387595 0.247 Uiso 0.680(5) 1 calc R . P F 1
H8C H -0.001782 1.048857 0.433027 0.247 Uiso 0.680(5) 1 calc R . P F 1
C7 C 0.0703(5) 0.9498(4) 0.4144(2) 0.121(2) Uani 0.680(5) 1 d D U P F 1
H7A H 0.048406 0.896195 0.410765 0.145 Uiso 0.680(5) 1 calc R . P F 1
H7B H 0.100940 0.963491 0.388672 0.145 Uiso 0.680(5) 1 calc R . P F 1
C43A C 0.4584(3) 0.7521(2) 0.33174(11) 0.0413(11) Uani 0.584(5) 1 d D . P A 2
H43C H 0.489704 0.784202 0.311379 0.050 Uiso 0.584(5) 1 calc R . P A 2
H43D H 0.468514 0.697360 0.324618 0.050 Uiso 0.584(5) 1 calc R . P A 2
C63A C 0.1961(6) 0.2128(5) 0.5459(3) 0.058(2) Uani 0.327(5) 1 d D . P D 2
H63C H 0.220392 0.259905 0.533010 0.070 Uiso 0.327(5) 1 calc R . P D 2
H63D H 0.156128 0.187417 0.524450 0.070 Uiso 0.327(5) 1 calc R . P D 2
C64A C 0.2778(7) 0.1569(6) 0.5566(4) 0.082(3) Uani 0.327(5) 1 d D . P D 2
H64D H 0.313075 0.149926 0.531774 0.123 Uiso 0.327(5) 1 calc GR . P D 2
H64E H 0.254807 0.106833 0.565468 0.123 Uiso 0.327(5) 1 calc GR . P D 2
H64F H 0.316278 0.179173 0.579158 0.123 Uiso 0.327(5) 1 calc GR . P D 2
C28A C 0.3352(10) 0.2479(9) 0.4298(6) 0.069(4) Uani 0.203(5) 1 d D U P C 2
H28C H 0.331778 0.245583 0.460571 0.082 Uiso 0.203(5) 1 calc R . P C 2
H28D H 0.289276 0.285589 0.419529 0.082 Uiso 0.203(5) 1 calc R . P C 2
C29A C 0.3087(14) 0.1727(11) 0.4133(8) 0.150(5) Uani 0.203(5) 1 d D U P C 2
H29C H 0.359974 0.137678 0.420176 0.180 Uiso 0.203(5) 1 calc R . P C 2
H29D H 0.305370 0.178138 0.382558 0.180 Uiso 0.203(5) 1 calc R . P C 2
C30A C 0.2263(12) 0.1302(10) 0.4241(7) 0.102(6) Uani 0.203(5) 1 d D U P C 2
H30D H 0.224105 0.080626 0.409509 0.153 Uiso 0.203(5) 1 calc GR . P C 2
H30E H 0.172880 0.160717 0.415739 0.153 Uiso 0.203(5) 1 calc GR . P C 2
H30F H 0.227444 0.121323 0.454350 0.153 Uiso 0.203(5) 1 calc GR . P C 2
C38A C 0.4261(7) 0.9205(6) 0.5810(5) 0.093(3) Uani 0.282(5) 1 d D U P E 2
H38C H 0.442337 0.887374 0.605323 0.112 Uiso 0.282(5) 1 calc R . P E 2
H38D H 0.460417 0.899524 0.557758 0.112 Uiso 0.282(5) 1 calc R . P E 2
C39A C 0.4743(7) 0.9987(5) 0.5917(3) 0.073(2) Uani 0.282(5) 1 d D U P E 2
H39C H 0.465622 1.030279 0.566093 0.088 Uiso 0.282(5) 1 calc R . P E 2
H39D H 0.436939 1.023183 0.612769 0.088 Uiso 0.282(5) 1 calc R . P E 2
C40A C 0.5729(8) 1.0138(7) 0.6073(4) 0.086(3) Uani 0.282(5) 1 d D U P E 2
H40D H 0.613651 1.000846 0.585122 0.130 Uiso 0.282(5) 1 calc GR . P E 2
H40E H 0.587473 0.981787 0.631864 0.130 Uiso 0.282(5) 1 calc GR . P E 2
H40F H 0.580139 1.068329 0.614709 0.130 Uiso 0.282(5) 1 calc GR . P E 2
C11A C 0.0522(8) 0.7458(7) 0.6701(3) 0.050(4) Uani 0.196(6) 1 d D . P B 2
H11C H 0.016304 0.776797 0.689307 0.060 Uiso 0.196(6) 1 calc R . P B 2
H11D H 0.038886 0.690866 0.675667 0.060 Uiso 0.196(6) 1 calc R . P B 2
C6A C 0.1397(7) 0.9341(6) 0.4169(3) 0.102(2) Uani 0.320(5) 1 d D U P F 2
H6AA H 0.161131 0.979422 0.401433 0.122 Uiso 0.320(5) 1 calc R . P F 2
H6AB H 0.106163 0.899478 0.397085 0.122 Uiso 0.320(5) 1 calc R . P F 2
C7A C 0.0809(8) 0.9587(6) 0.4518(3) 0.0901(19) Uani 0.320(5) 1 d D U P F 2
H7AA H 0.118814 0.979739 0.475357 0.108 Uiso 0.320(5) 1 calc R . P F 2
H7AB H 0.047133 0.913816 0.462046 0.108 Uiso 0.320(5) 1 calc R . P F 2
C8A C 0.0150(8) 1.0204(5) 0.4351(4) 0.093(2) Uani 0.320(5) 1 d D U P F 2
H8AA H 0.016106 1.064436 0.454277 0.140 Uiso 0.320(5) 1 calc R . P F 2
H8AB H -0.046106 0.998829 0.432808 0.140 Uiso 0.320(5) 1 calc R . P F 2
H8AC H 0.032638 1.037472 0.407520 0.140 Uiso 0.320(5) 1 calc R . P F 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
K2 O12 2.7979(13) . ?
K2 F9 2.7865(15) . ?
K2 O14 2.8879(15) . ?
K2 O13 2.8992(15) . ?
K2 O11 2.6859(14) . ?
K2 O10 2.9902(15) . ?
K2 F8 3.0274(18) . ?
K2 O15 2.8069(15) . ?
K2 F7 3.251(2) . ?
K1 O4 2.8154(14) . ?
K1 F6 2.7633(14) . ?
K1 O5 2.9833(15) . ?
K1 O3 2.8537(15) . ?
K1 O2 2.8927(14) . ?
K1 O16 2.6601(14) . ?
K1 F4 3.036(2) . ?
K1 F5 3.249(2) . ?
P1 F6 1.5993(13) . ?
P1 F3 1.5862(15) . ?
P1 F1 1.5506(16) . ?
P1 F4 1.6025(16) . ?
P1 F5 1.5650(18) . ?
P1 F2 1.5769(19) . ?
P2 F9 1.5973(14) . ?
P2 F11 1.5641(15) . ?
P2 F8 1.6071(15) . ?
P2 F10 1.5876(15) . ?
P2 F7 1.5763(17) . ?
P2 F12 1.5806(17) . ?
O12 C22 1.419(2) . ?
O12 C21 1.432(2) . ?
O4 C54 1.427(2) . ?
O4 C53 1.431(2) . ?
O5 C32 1.247(2) . ?
O14 C14 1.375(3) . ?
O14 C13 1.430(3) . ?
O13 C20 1.433(2) . ?
O13 C19 1.367(2) . ?
O3 C51 1.372(2) . ?
O3 C52 1.436(2) . ?
O11 C33 1.247(2) . ?
O10 C60 1.246(2) . ?
O2 C46 1.374(3) . ?
O2 C45 1.430(3) . ?
O16 C1 1.246(2) . ?
O9 C24 1.237(2) . ?
O7 C56 1.238(2) . ?
N8 C57 1.314(2) . ?
N8 C60 1.384(2) . ?
O6 C41 1.237(2) . ?
N2 C25 1.314(2) . ?
N2 C32 1.380(2) . ?
N3 C25 1.371(2) . ?
N3 C24 1.406(2) . ?
O8 C9 1.231(2) . ?
N15 C01F 1.316(2) . ?
N15 C1 1.379(2) . ?
N12 C33 1.382(2) . ?
N12 C36 1.315(2) . ?
N6 C57 1.374(2) . ?
N6 C56 1.403(2) . ?
O15 C12 1.427(3) . ?
O15 C11 1.402(3) . ?
O15 C11A 1.310(11) . ?
O1 C44 1.425(3) . ?
O1 C43 1.351(5) . ?
O1 C43A 1.351(4) . ?
N14 C01F 1.363(2) . ?
N14 C9 1.403(2) . ?
N7 C57 1.344(2) . ?
N7 C58 1.373(2) . ?
N10 C36 1.364(2) . ?
N10 C41 1.402(2) . ?
N1 C25 1.346(2) . ?
N1 C26 1.372(2) . ?
N0AA C24 1.330(2) . ?
N0AA C23 1.462(2) . ?
N9 C41 1.324(3) . ?
N9 C42 1.460(2) . ?
N13 C9 1.326(3) . ?
N13 C10 1.458(2) . ?
N5 C56 1.330(3) . ?
N5 C55 1.464(2) . ?
N11 C36 1.358(2) . ?
N11 C35 1.371(3) . ?
N4 C01F 1.353(2) . ?
N4 C3 1.376(3) . ?
C22 C23 1.509(3) . ?
C21 C20 1.492(3) . ?
C32 C31 1.442(3) . ?
C60 C59 1.445(3) . ?
C33 C34 1.442(3) . ?
C54 C55 1.497(3) . ?
C1 C2 1.438(3) . ?
C53 C52 1.493(3) . ?
C46 C51 1.399(3) . ?
C46 C47 1.384(3) . ?
C26 C31 1.346(3) . ?
C26 C27 1.502(3) . ?
C58 C59 1.345(3) . ?
C58 C61 1.494(3) . ?
C19 C14 1.398(3) . ?
C19 C18 1.387(3) . ?
C14 C15 1.387(3) . ?
C51 C50 1.386(3) . ?
C42 C43 1.559(5) . ?
C42 C43A 1.498(4) . ?
C10 C11 1.508(3) . ?
C10 C11A 1.450(10) . ?
C61 C62 1.538(3) . ?
C18 C17 1.390(3) . ?
C34 C35 1.343(3) . ?
C50 C49 1.390(3) . ?
C27 C28 1.522(4) . ?
C27 C28A 1.591(12) . ?
C15 C16 1.389(4) . ?
C47 C48 1.388(4) . ?
C35 C37 1.510(3) . ?
C2 C3 1.339(3) . ?
C45 C44 1.488(4) . ?
C13 C12 1.484(4) . ?
C16 C17 1.369(4) . ?
C49 C48 1.374(4) . ?
C3 C5 1.497(3) . ?
C62 C63 1.472(4) . ?
C62 C63A 1.276(8) . ?
C28 C29 1.494(5) . ?
C37 C38 1.467(5) . ?
C37 C38A 1.558(7) . ?
C5 C6 1.523(6) . ?
C5 C6A 1.485(7) . ?
C29 C30 1.516(5) . ?
C63 C64 1.543(5) . ?
C39 C38 1.482(7) . ?
C39 C40 1.546(7) . ?
C6 C7 1.446(8) . ?
C8 C7 1.554(8) . ?
C63A C64A 1.545(10) . ?
C28A C29A 1.425(14) . ?
C29A C30A 1.452(14) . ?
C38A C39A 1.531(7) . ?
C39A C40A 1.515(13) . ?
C6A C7A 1.482(7) . ?
C7A C8A 1.498(8) . ?

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
O12 K2 O14 111.87(4) . . ?
O12 K2 O13 59.05(4) . . ?
O12 K2 O10 99.62(4) . . ?
O12 K2 F8 69.45(4) . . ?
O12 K2 O15 169.92(5) . . ?
O12 K2 F7 109.96(4) . . ?
F9 K2 O12 86.07(4) . . ?
F9 K2 O14 76.93(4) . . ?
F9 K2 O13 73.44(4) . . ?
F9 K2 O10 133.21(4) . . ?
F9 K2 F8 45.06(4) . . ?
F9 K2 O15 87.04(5) . . ?
F9 K2 F7 42.65(4) . . ?
O14 K2 O13 52.84(4) . . ?
O14 K2 O10 138.59(4) . . ?
O14 K2 F8 121.96(4) . . ?
O14 K2 F7 100.01(5) . . ?
O13 K2 O10 147.62(4) . . ?
O13 K2 F8 99.95(5) . . ?
O13 K2 F7 115.97(4) . . ?
O11 K2 O12 83.63(4) . . ?
O11 K2 F9 153.56(5) . . ?
O11 K2 O14 84.44(4) . . ?
O11 K2 O13 80.38(4) . . ?
O11 K2 O10 72.71(4) . . ?
O11 K2 F8 147.41(4) . . ?
O11 K2 O15 99.48(5) . . ?
O11 K2 F7 162.36(5) . . ?
O10 K2 F8 93.46(4) . . ?
O10 K2 F7 93.41(4) . . ?
F8 K2 F7 41.11(4) . . ?
O15 K2 O14 59.25(5) . . ?
O15 K2 O13 111.81(5) . . ?
O15 K2 O10 90.46(4) . . ?
O15 K2 F8 110.24(5) . . ?
O15 K2 F7 69.13(5) . . ?
O4 K1 O5 102.00(4) . . ?
O4 K1 O3 59.81(4) . . ?
O4 K1 O2 113.26(4) . . ?
O4 K1 F4 70.05(5) . . ?
O4 K1 F5 110.63(4) . . ?
F6 K1 O4 88.17(4) . . ?
F6 K1 O5 133.69(4) . . ?
F6 K1 O3 75.24(4) . . ?
F6 K1 O2 75.56(4) . . ?
F6 K1 F4 45.11(4) . . ?
F6 K1 F5 42.65(4) . . ?
O5 K1 F4 96.01(5) . . ?
O5 K1 F5 92.53(4) . . ?
O3 K1 O5 148.06(4) . . ?
O3 K1 O2 53.45(4) . . ?
O3 K1 F4 100.83(5) . . ?
O3 K1 F5 117.84(4) . . ?
O2 K1 O5 135.45(4) . . ?
O2 K1 F4 120.63(4) . . ?
O2 K1 F5 99.28(5) . . ?
O16 K1 O4 81.75(4) . . ?
O16 K1 F6 154.69(5) . . ?
O16 K1 O5 71.39(4) . . ?
O16 K1 O3 79.64(5) . . ?
O16 K1 O2 87.16(4) . . ?
O16 K1 F4 146.16(5) . . ?
O16 K1 F5 161.83(5) . . ?
F4 K1 F5 40.91(5) . . ?
F6 P1 F4 88.73(8) . . ?
F3 P1 F6 177.75(9) . . ?
F3 P1 F4 89.35(9) . . ?
F1 P1 F6 90.48(9) . . ?
F1 P1 F3 91.48(9) . . ?
F1 P1 F4 178.25(12) . . ?
F1 P1 F5 93.32(13) . . ?
F1 P1 F2 90.56(13) . . ?
F5 P1 F6 89.75(9) . . ?
F5 P1 F3 89.03(10) . . ?
F5 P1 F4 88.24(13) . . ?
F5 P1 F2 176.03(14) . . ?
F2 P1 F6 89.34(10) . . ?
F2 P1 F3 91.75(11) . . ?
F2 P1 F4 87.87(13) . . ?
F9 P2 F8 88.64(8) . . ?
F11 P2 F9 90.51(8) . . ?
F11 P2 F8 179.14(10) . . ?
F11 P2 F10 91.51(9) . . ?
F11 P2 F7 91.96(11) . . ?
F11 P2 F12 90.91(11) . . ?
F10 P2 F9 177.63(9) . . ?
F10 P2 F8 89.34(9) . . ?
F7 P2 F9 89.67(9) . . ?
F7 P2 F8 88.14(11) . . ?
F7 P2 F10 89.03(10) . . ?
F7 P2 F12 177.11(12) . . ?
F12 P2 F9 89.87(10) . . ?
F12 P2 F8 88.99(11) . . ?
F12 P2 F10 91.33(11) . . ?
C22 O12 K2 140.63(11) . . ?
C22 O12 C21 112.51(14) . . ?
C21 O12 K2 103.92(10) . . ?
C54 O4 K1 143.17(11) . . ?
C54 O4 C53 111.59(15) . . ?
C53 O4 K1 101.53(10) . . ?
P1 F6 K1 110.82(6) . . ?
P2 F9 K2 110.29(7) . . ?
C32 O5 K1 127.96(12) . . ?
C14 O14 K2 124.84(11) . . ?
C14 O14 C13 117.59(17) . . ?
C13 O14 K2 117.37(13) . . ?
C20 O13 K2 117.17(10) . . ?
C19 O13 K2 125.07(12) . . ?
C19 O13 C20 117.02(16) . . ?
C51 O3 K1 125.65(12) . . ?
C51 O3 C52 116.88(16) . . ?
C52 O3 K1 117.13(11) . . ?
C33 O11 K2 134.96(12) . . ?
C60 O10 K2 132.28(13) . . ?
C46 O2 K1 123.90(12) . . ?
C46 O2 C45 117.47(17) . . ?
C45 O2 K1 118.21(13) . . ?
C1 O16 K1 131.78(13) . . ?
C57 N8 C60 118.26(16) . . ?
P2 F8 K2 99.79(8) . . ?
C25 N2 C32 118.39(16) . . ?
C25 N3 C24 124.44(15) . . ?
C01F N15 C1 118.16(16) . . ?
C36 N12 C33 118.11(16) . . ?
C57 N6 C56 124.26(16) . . ?
C12 O15 K2 104.08(13) . . ?
C11 O15 K2 141.12(13) . . ?
C11 O15 C12 111.99(18) . . ?
C11A O15 K2 105.6(5) . . ?
C11A O15 C12 134.5(5) . . ?
C43 O1 C44 107.9(2) . . ?
C43A O1 C44 122.4(2) . . ?
C01F N14 C9 124.69(16) . . ?
C57 N7 C58 121.32(17) . . ?
C36 N10 C41 124.79(16) . . ?
C25 N1 C26 121.27(17) . . ?
P2 F7 K2 91.95(8) . . ?
C24 N0AA C23 119.59(16) . . ?
C41 N9 C42 120.73(17) . . ?
C9 N13 C10 119.94(17) . . ?
C56 N5 C55 119.59(17) . . ?
P1 F4 K1 99.15(8) . . ?
C36 N11 C35 120.89(17) . . ?
P1 F5 K1 91.87(9) . . ?
C01F N4 C3 120.73(18) . . ?
N2 C25 N3 118.51(16) . . ?
N2 C25 N1 123.51(17) . . ?
N1 C25 N3 117.98(16) . . ?
N8 C57 N6 118.53(16) . . ?
N8 C57 N7 123.67(17) . . ?
N7 C57 N6 117.79(17) . . ?
N15 C01F N14 118.56(16) . . ?
N15 C01F N4 123.45(18) . . ?
N4 C01F N14 117.98(17) . . ?
O12 C22 C23 108.75(16) . . ?
O12 C21 C20 111.83(15) . . ?
O9 C24 N3 121.37(17) . . ?
O9 C24 N0AA 123.78(18) . . ?
N0AA C24 N3 114.85(16) . . ?
O5 C32 N2 120.01(17) . . ?
O5 C32 C31 121.48(17) . . ?
N2 C32 C31 118.51(17) . . ?
O10 C60 N8 119.79(17) . . ?
O10 C60 C59 121.81(17) . . ?
N8 C60 C59 118.39(17) . . ?
O11 C33 N12 118.99(16) . . ?
O11 C33 C34 122.00(17) . . ?
N12 C33 C34 119.01(17) . . ?
N12 C36 N10 118.61(16) . . ?
N12 C36 N11 123.53(17) . . ?
N11 C36 N10 117.86(17) . . ?
O4 C54 C55 108.84(18) . . ?
O16 C1 N15 119.01(17) . . ?
O16 C1 C2 121.87(18) . . ?
N15 C1 C2 119.12(18) . . ?
O4 C53 C52 111.90(16) . . ?
O2 C46 C51 115.69(18) . . ?
O2 C46 C47 124.6(2) . . ?
C47 C46 C51 119.7(2) . . ?
N1 C26 C27 117.24(18) . . ?
C31 C26 N1 117.70(17) . . ?
C31 C26 C27 125.06(18) . . ?
N7 C58 C61 116.16(18) . . ?
C59 C58 N7 117.71(17) . . ?
C59 C58 C61 126.06(18) . . ?
O13 C20 C21 106.71(16) . . ?
O7 C56 N6 121.58(18) . . ?
O7 C56 N5 123.63(18) . . ?
N5 C56 N6 114.79(17) . . ?
O13 C19 C14 115.43(19) . . ?
O13 C19 C18 124.84(19) . . ?
C18 C19 C14 119.73(19) . . ?
C58 C59 C60 120.47(18) . . ?
O14 C14 C19 115.37(17) . . ?
O14 C14 C15 124.8(2) . . ?
C15 C14 C19 119.8(2) . . ?
O3 C51 C46 115.47(19) . . ?
O3 C51 C50 124.8(2) . . ?
C50 C51 C46 119.7(2) . . ?
C26 C31 C32 120.45(18) . . ?
O6 C41 N10 121.52(18) . . ?
O6 C41 N9 124.22(18) . . ?
N9 C41 N10 114.26(17) . . ?
N9 C42 C43 111.7(2) . . ?
N9 C42 C43A 111.7(2) . . ?
O8 C9 N14 121.46(19) . . ?
O8 C9 N13 124.24(19) . . ?
N13 C9 N14 114.29(17) . . ?
N13 C10 C11 113.87(19) . . ?
C11A C10 N13 112.7(5) . . ?
O3 C52 C53 106.88(16) . . ?
C58 C61 C62 112.20(18) . . ?
C19 C18 C17 119.8(2) . . ?
N0AA C23 C22 114.24(16) . . ?
C35 C34 C33 120.24(19) . . ?
C51 C50 C49 120.1(2) . . ?
C26 C27 C28 116.6(2) . . ?
C26 C27 C28A 103.6(6) . . ?
C14 C15 C16 119.9(2) . . ?
N5 C55 C54 114.13(17) . . ?
C46 C47 C48 120.1(2) . . ?
N11 C35 C37 115.5(2) . . ?
C34 C35 N11 118.20(18) . . ?
C34 C35 C37 126.3(2) . . ?
C3 C2 C1 120.21(19) . . ?
O2 C45 C44 107.25(18) . . ?
O14 C13 C12 106.74(18) . . ?
C17 C16 C15 120.3(2) . . ?
C48 C49 C50 120.0(2) . . ?
C16 C17 C18 120.5(2) . . ?
N4 C3 C5 115.8(2) . . ?
C2 C3 N4 118.23(19) . . ?
C2 C3 C5 125.9(2) . . ?
O15 C12 C13 112.3(2) . . ?
C49 C48 C47 120.4(2) . . ?
O1 C44 C45 110.4(2) . . ?
C63 C62 C61 114.0(2) . . ?
C63A C62 C61 127.3(4) . . ?
O15 C11 C10 109.03(19) . . ?
C29 C28 C27 116.1(3) . . ?
C35 C37 C38A 102.1(5) . . ?
C38 C37 C35 119.7(3) . . ?
C3 C5 C6 116.3(3) . . ?
C6A C5 C3 111.5(6) . . ?
C28 C29 C30 112.5(3) . . ?
C62 C63 C64 112.3(3) . . ?
C38 C39 C40 113.1(4) . . ?
C37 C38 C39 107.8(4) . . ?
O1 C43 C42 109.4(3) . . ?
C7 C6 C5 111.1(5) . . ?
C6 C7 C8 122.0(6) . . ?
O1 C43A C42 113.1(3) . . ?
C62 C63A C64A 117.7(7) . . ?
C29A C28A C27 119.5(11) . . ?
C28A C29A C30A 124.9(13) . . ?
C39A C38A C37 133.8(10) . . ?
C40A C39A C38A 129.4(10) . . ?
O15 C11A C10 118.3(8) . . ?
C7A C6A C5 104.5(8) . . ?
C6A C7A C8A 108.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.738
