# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_KPF6
_database_code_depnum_ccdc_archive 'CCDC 2492304'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Department of Chemistry, University of Florida
United States of America
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_diffrn_ambient_temperature_esd  0.5
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            SQP5_KPF6
_chemical_formula_sum            'C57.10 H58.25 F18 K N5.25 O14.65 P'
_chemical_formula_moiety         ?
_chemical_formula_weight         1464.51
_chemical_melting_point          ?
_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                   11.8115(3)
_cell_length_b                   14.1038(4)
_cell_length_c                   20.1361(5)
_cell_angle_alpha                70.0540(10)
_cell_angle_beta                 88.1140(10)
_cell_angle_gamma                85.5820(10)
_cell_volume                     3143.75(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9730
_cell_measurement_theta_min      2.3343
_cell_measurement_theta_max      66.6345
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       lath
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    2.085
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8429
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;[cu_SQP5_KPF6_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta=  59.021 deg phi=   0.000 deg omega=  98.731 deg chi= -28.000 deg, 
width=   0.500, images= 718, first=   1, secs/image=  40.000, secs/degree=  
80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 243.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_03_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta=  10.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 deg, 
width=   0.500, images= 720, first=   1, secs/image=   3.000, secs/degree=   
6.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, temperature=
   130.0]
[cu_SQP5_KPF6_04_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta= -18.905 deg phi= 360.000 deg omega= 341.503 deg chi=  28.000 deg, 
width=   0.500, images= 718, first=   1, secs/image=  12.000, secs/degree=  
24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi=  27.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi=   0.000 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 216.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi= 200.000 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_09_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 135.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_10_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  51.521 deg phi= 270.000 deg omega=  84.823 deg chi= -54.740 
deg, width=   0.500, images= 194, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 324.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  51.521 deg phi= 180.000 deg omega=  84.823 deg chi= -54.740 
deg, width=   0.500, images= 194, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi=  79.999 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_14_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 189.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_15_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 60.00
 mm theta=  10.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 deg, 
width=   0.500, images= 720, first=   1, secs/image=   1.000, secs/degree=   
2.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, temperature=
   130.0]
[cu_SQP5_KPF6_16_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi=  54.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_17_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 108.000 deg omega=  99.823 deg chi= -54.740 
deg, width=   0.500, images= 164, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_18_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  59.021 deg phi= 324.000 deg omega= 358.142 deg chi=  66.500 
deg, width=   0.500, images= 217, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_19_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  36.521 deg phi=   0.000 deg omega=  54.823 deg chi= -54.740 
deg, width=   0.500, images= 251, first=   1, secs/image=  25.000, secs/degree=
  50.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_20_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta= -18.905 deg phi= 280.000 deg omega= 302.278 deg chi= -66.500 
deg, width=   0.500, images= 199, first=   1, secs/image=  12.000, secs/degree=
  24.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_21_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  36.521 deg phi=  90.000 deg omega=  54.823 deg chi= -54.740 
deg, width=   0.500, images= 251, first=   1, secs/image=  25.000, secs/degree=
  50.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KPF6_22_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=  10.000 deg phi=   0.000 deg omega=   2.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  10.000, secs/degree=
  20.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
;
_diffrn_measurement_bruker_total_exposure_time 150378.0
_diffrn_reflns_number            43857
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         66.498
_diffrn_reflns_theta_full        66.498
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_bruker_av_norm_I  8687.71
_diffrn_reflns_bruker_number_gt  44299
_reflns_number_total             10906
_reflns_number_gt                10323
_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       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0692P)²+4.0816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10906
_refine_ls_number_parameters     951
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
F F 0.0727 0.0534 '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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 60.0005 59.021 98.73102 8.9e-05 -27.99999999999999 0.5 718 40.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.0005 59.021 358.1421 242.99980000000002 66.49993 0.5 217 40.0 1.54184
50.0 1.0 129.99999999999997
Phi 60.0005 10.0 359.9999 359.9998 54.74004 0.5 720 3.0 1.54184 50.0 1.0
129.99999999999997
Phi 60.0005 -18.904500000000002 341.503 359.9999 27.99997 0.5 718 12.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.0005 59.021 358.1421 26.99985 66.49993 0.5 217 40.0 1.54184 50.0 1.0
129.99999999999997
Omega 60.00044000000001 -18.904500000000002 302.278 0.000153 -66.4999 0.5 199
12.0 1.54184 50.0 1.0 129.99999999999997
Omega 60.00044000000001 59.021 99.82306 216.0002 -54.74009999999999 0.5 164
40.0 1.54184 50.0 1.0 129.99999999999997
Omega 60.00044000000001 -18.904500000000002 302.2781 199.9998 -66.5002 0.5 199
12.0 1.54184 50.0 1.0 129.99999999999997
Omega 60.00044000000001 59.021 358.1421 134.9998 66.49993 0.5 217 40.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.00054 51.521 84.82306 270.0002 -54.74009999999999 0.5 194 40.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.00054 59.021 99.82306 324.0002 -54.74009999999999 0.5 164 40.0 1.54184
50.0 1.0 129.98999999999998
Omega 60.00054 51.521 84.82306 180.0002 -54.74009999999999 0.5 194 40.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.00054 -18.904500000000002 302.278 79.99935 -66.4999 0.5 199 12.0
1.54184 50.0 1.0 129.99999999999997
Omega 60.00054 59.021 358.1421 188.9998 66.49993 0.5 217 40.0 1.54184 50.0 1.0
129.99999999999997
Phi 60.0004 10.0 359.9999 359.9998 54.74004 0.5 720 1.0 1.54184 50.0 1.0
129.99999999999997
Omega 60.00044000000001 59.021 99.82306 54.00025 -54.74009999999999 0.5 164
40.0 1.54184 50.0 1.0 129.98999999999998
Omega 60.00044000000001 59.021 99.82306 108.0002 -54.74009999999999 0.5 164
40.0 1.54184 50.0 1.0 129.99999999999997
Omega 60.00044000000001 59.021 358.1421 323.9998 66.49993 0.5 217 40.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.00097 36.521 54.82306 0.00023500000000000002 -54.74009999999999 0.5
251 25.0 1.54184 50.0 1.0 129.99999999999997
Omega 60.00097 -18.904500000000002 302.278 279.9998 -66.4999 0.5 199 12.0
1.54184 50.0 1.0 129.99999999999997
Omega 60.00097 36.521 54.82306 90.00024 -54.74009999999999 0.5 251 25.0 1.54184
50.0 1.0 129.99999999999997
Omega 60.00097 10.0 2.217072 0.00023500000000000002 -54.74009999999999 0.5 290
10.0 1.54184 50.0 1.0 129.99999999999997

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.69021(4) 0.77229(4) 0.89266(2) 0.02536(13) Uani 1 1 d . . . . .
C1 C 0.40355(19) 0.54389(18) 0.79944(13) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.49723(19) 0.52220(17) 0.84432(12) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.549389 0.466050 0.847643 0.030 Uiso 1 1 calc R U . . .
C3 C 0.51301(19) 0.58321(17) 0.88367(12) 0.0239(5) Uani 1 1 d . . . . .
C4 C 0.4347(2) 0.66600(17) 0.87913(13) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.3442(2) 0.68711(18) 0.83355(13) 0.0290(5) Uani 1 1 d . . . . .
H5 H 0.292229 0.743545 0.829657 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3285(2) 0.62633(18) 0.79315(13) 0.0287(5) Uani 1 1 d . . . . .
H6 H 0.266535 0.641595 0.761467 0.034 Uiso 1 1 calc R U . . .
O1 O 0.45834(15) 0.71883(13) 0.92164(10) 0.0325(4) Uani 1 1 d . . . . .
C7 C 0.3822(2) 0.8030(2) 0.92190(16) 0.0361(6) Uani 1 1 d . . . . .
H7A H 0.302737 0.783586 0.928003 0.043 Uiso 1 1 calc R U . . .
H7B H 0.388440 0.860124 0.876986 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4167(3) 0.8317(2) 0.98217(16) 0.0432(7) Uani 1 1 d . . . . .
H8A H 0.363633 0.886632 0.987323 0.052 Uiso 1 1 calc R U . . .
H8B H 0.414634 0.772898 1.026434 0.052 Uiso 1 1 calc R U . . .
O2 O 0.52943(17) 0.86495(14) 0.96930(10) 0.0392(4) Uani 1 1 d . . . . .
C9 C 0.5828(3) 0.8662(3) 1.03106(18) 0.0554(8) Uani 1 1 d . . . . .
H9A H 0.525894 0.889216 1.060502 0.067 Uiso 1 1 calc R U . . .
H9B H 0.642331 0.915123 1.017361 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6354(3) 0.7640(3) 1.07387(17) 0.0549(8) Uani 1 1 d . . . . .
H10A H 0.663203 0.765794 1.119237 0.066 Uiso 1 1 calc R U . . .
H10B H 0.578049 0.713113 1.084328 0.066 Uiso 1 1 calc R U . . .
O3 O 0.72763(17) 0.73703(14) 1.03470(9) 0.0393(4) Uani 1 1 d . . . . .
C11 C 0.7879(3) 0.6446(2) 1.07534(14) 0.0399(6) Uani 1 1 d . . . . .
H11A H 0.733254 0.593043 1.098033 0.048 Uiso 1 1 calc R U . . .
H11B H 0.831048 0.655723 1.113046 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8683(2) 0.6071(2) 1.02885(14) 0.0367(6) Uani 1 1 d . . . . .
H12A H 0.923981 0.658178 1.007609 0.044 Uiso 1 1 calc R U . . .
H12B H 0.910689 0.544262 1.058314 0.044 Uiso 1 1 calc R U . . .
O4 O 0.81257(15) 0.58710(13) 0.97363(9) 0.0315(4) Uani 1 1 d . . . . .
C13 C 0.7599(2) 0.49316(18) 0.99655(14) 0.0323(5) Uani 1 1 d . . . . .
H13A H 0.714296 0.486700 1.039835 0.039 Uiso 1 1 calc R U . . .
H13B H 0.818617 0.436127 1.007586 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6851(2) 0.49037(18) 0.93895(13) 0.0286(5) Uani 1 1 d . . . . .
H14A H 0.729393 0.499196 0.894917 0.034 Uiso 1 1 calc R U . . .
H14B H 0.649445 0.425060 0.952711 0.034 Uiso 1 1 calc R U . . .
O5 O 0.60035(14) 0.57210(12) 0.92899(9) 0.0305(4) Uani 1 1 d . . . . .
N1 N 0.39117(16) 0.48040(15) 0.75839(11) 0.0266(4) Uani 1 1 d . . . . .
H1N H 0.453726 0.452649 0.745785 0.040 Uiso 1 1 calc R U . . .
C15 C 0.29335(19) 0.45967(17) 0.73760(12) 0.0236(5) Uani 1 1 d . . . . .
C16 C 0.26657(19) 0.40402(17) 0.69430(12) 0.0240(5) Uani 1 1 d . . . . .
C17 C 0.14476(19) 0.41854(17) 0.70634(12) 0.0247(5) Uani 1 1 d . . . . .
O7 O 0.05669(13) 0.39170(13) 0.68918(9) 0.0299(4) Uani 1 1 d . . . . .
C18 C 0.17042(19) 0.48002(18) 0.75091(12) 0.0256(5) Uani 1 1 d . . . . .
O6 O 0.11373(14) 0.52357(14) 0.78426(10) 0.0345(4) Uani 1 1 d . . . . .
N2 N 0.33425(16) 0.35475(15) 0.65994(11) 0.0264(4) Uani 1 1 d . . . . .
H2N H 0.406505 0.344592 0.671481 0.040 Uiso 1 1 calc R U . . .
C19 C 0.3013(2) 0.31790(18) 0.60757(12) 0.0255(5) Uani 1 1 d . . . . .
C20 C 0.2024(2) 0.35351(19) 0.56907(13) 0.0293(5) Uani 1 1 d . . . . .
H20 H 0.152088 0.402906 0.579005 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1773(2) 0.3166(2) 0.51585(13) 0.0343(6) Uani 1 1 d . . . . .
C22 C 0.2498(2) 0.2462(2) 0.49960(14) 0.0360(6) Uani 1 1 d . . . . .
H22 H 0.232215 0.221909 0.462819 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3490(2) 0.2114(2) 0.53800(14) 0.0355(6) Uani 1 1 d . . . . .
C24 C 0.3757(2) 0.24628(19) 0.59158(13) 0.0298(5) Uani 1 1 d . . . . .
H24 H 0.444077 0.221863 0.617343 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0703(3) 0.3566(3) 0.47486(15) 0.0454(7) Uani 0.8 1 d D . P A 1
F1 F -0.0209(2) 0.3391(5) 0.51435(16) 0.0618(11) Uani 0.8 1 d D . P A 1
F2 F 0.0627(2) 0.3297(2) 0.41904(12) 0.0608(7) Uani 0.8 1 d D . P A 1
F3 F 0.0677(2) 0.4609(2) 0.44582(13) 0.0579(6) Uani 0.8 1 d D . P A 1
C25B C 0.0703(3) 0.3566(3) 0.47486(15) 0.0454(7) Uani 0.2 1 d D . P A 2
F1B F 0.0223(14) 0.2775(11) 0.4609(9) 0.103(5) Uiso 0.2 1 d D . P A 2
F2B F 0.0658(16) 0.4277(12) 0.4216(8) 0.108(6) Uiso 0.2 1 d D . P A 2
F3B F -0.022(2) 0.371(2) 0.5141(13) 0.103(11) Uiso 0.2 1 d D . P A 2
C26 C 0.4272(3) 0.1341(3) 0.52106(18) 0.0563(9) Uani 0.6 1 d D . P B 1
F4 F 0.5239(4) 0.1102(4) 0.5574(2) 0.0525(10) Uani 0.6 1 d D . P B 1
F5 F 0.4380(4) 0.1434(3) 0.45882(15) 0.0747(12) Uani 0.6 1 d D U P B 1
F6 F 0.3751(4) 0.0380(3) 0.5482(3) 0.0942(14) Uani 0.6 1 d D U P B 1
C26B C 0.4272(3) 0.1341(3) 0.52106(18) 0.0563(9) Uani 0.4 1 d D . P B 2
F4B F 0.5094(5) 0.1962(4) 0.4640(3) 0.0651(13) Uiso 0.4 1 d D . P B 2
F5B F 0.3884(6) 0.0894(6) 0.4850(4) 0.0749(17) Uiso 0.4 1 d D . P B 2
F6B F 0.4937(6) 0.0845(5) 0.5673(4) 0.0439(19) Uiso 0.4 1 d D . P B 2
C27 C 0.76829(19) 0.53630(17) 0.71078(12) 0.0234(5) Uani 1 1 d . . . . .
C28 C 0.83039(19) 0.57944(18) 0.74979(12) 0.0251(5) Uani 1 1 d . . . . .
H28 H 0.901199 0.548054 0.769914 0.030 Uiso 1 1 calc R U . . .
C29 C 0.7874(2) 0.66828(18) 0.75864(12) 0.0258(5) Uani 1 1 d . . . . .
C30 C 0.6812(2) 0.71323(17) 0.73059(12) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.6213(2) 0.67039(18) 0.69160(12) 0.0262(5) Uani 1 1 d . . . . .
H31 H 0.549690 0.700905 0.672355 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6657(2) 0.58223(18) 0.68040(12) 0.0261(5) Uani 1 1 d . . . . .
H32 H 0.625921 0.554060 0.652179 0.031 Uiso 1 1 calc R U . . .
O8 O 0.64812(15) 0.79823(13) 0.74633(9) 0.0325(4) Uani 1 1 d . . . . .
C33 C 0.5510(2) 0.86054(17) 0.71271(13) 0.0269(5) Uani 1 1 d . . . . .
H33A H 0.480228 0.829696 0.734223 0.032 Uiso 1 1 calc R U . . .
H33B H 0.551366 0.870101 0.661656 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5600(2) 0.95969(18) 0.72387(13) 0.0299(5) Uani 1 1 d . . . . .
H34A H 0.631331 0.989591 0.702542 0.036 Uiso 1 1 calc R U . . .
H34B H 0.495404 1.007525 0.701069 0.036 Uiso 1 1 calc R U . . .
O9 O 0.55869(15) 0.94197(12) 0.79789(9) 0.0297(4) Uani 1 1 d . . . . .
C35 C 0.5839(2) 1.02927(19) 0.81448(15) 0.0361(6) Uani 1 1 d . . . . .
H35A H 0.557841 1.020594 0.863309 0.043 Uiso 1 1 calc R U . . .
H35B H 0.540703 1.089426 0.782271 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7079(2) 1.04795(19) 0.80837(15) 0.0365(6) Uani 1 1 d . . . . .
H36A H 0.735435 1.055673 0.759953 0.044 Uiso 1 1 calc R U . . .
H36B H 0.719464 1.111200 0.817491 0.044 Uiso 1 1 calc R U . . .
O10 O 0.77042(16) 0.96510(13) 0.85828(10) 0.0348(4) Uani 1 1 d . . . . .
C37 C 0.8899(2) 0.9726(2) 0.84770(16) 0.0399(6) Uani 1 1 d . . . . .
H37A H 0.912274 1.035044 0.854155 0.048 Uiso 1 1 calc R U . . .
H37B H 0.910682 0.975515 0.799041 0.048 Uiso 1 1 calc R U . . .
C38 C 0.9504(2) 0.8817(2) 0.90022(16) 0.0386(6) Uani 1 1 d . . . . .
H38A H 1.033235 0.889417 0.896158 0.046 Uiso 1 1 calc R U . . .
H38B H 0.926276 0.877679 0.948595 0.046 Uiso 1 1 calc R U . . .
O11 O 0.92751(15) 0.79038(13) 0.88929(9) 0.0317(4) Uani 1 1 d . . . . .
C39 C 0.9982(2) 0.7686(2) 0.83759(15) 0.0357(6) Uani 1 1 d . . . . .
H39A H 1.076504 0.748830 0.855723 0.043 Uiso 1 1 calc R U . . .
H39B H 1.000335 0.829334 0.794555 0.043 Uiso 1 1 calc R U . . .
C40 C 0.9517(2) 0.6838(2) 0.82027(15) 0.0332(6) Uani 1 1 d . . . . .
H40A H 0.999631 0.666707 0.784110 0.040 Uiso 1 1 calc R U . . .
H40B H 0.949002 0.622768 0.863026 0.040 Uiso 1 1 calc R U . . .
O12 O 0.83982(14) 0.71980(13) 0.79388(9) 0.0319(4) Uani 1 1 d . . . . .
N3 N 0.81881(16) 0.44684(14) 0.70151(10) 0.0244(4) Uani 1 1 d . . . . .
H3N H 0.893201 0.437488 0.705103 0.029 Uiso 1 1 calc R U . . .
C41 C 0.76583(19) 0.37608(17) 0.68805(12) 0.0228(5) Uani 1 1 d . . . . .
C42 C 0.80815(19) 0.28925(17) 0.67221(11) 0.0227(5) Uani 1 1 d . . . . .
C43 C 0.69202(19) 0.26250(17) 0.66427(12) 0.0246(5) Uani 1 1 d . . . . .
O14 O 0.64662(14) 0.19819(13) 0.64871(10) 0.0337(4) Uani 1 1 d . . . . .
C44 C 0.64896(19) 0.35042(18) 0.68516(13) 0.0260(5) Uani 1 1 d . . . . .
O13 O 0.55283(14) 0.38128(14) 0.69733(11) 0.0362(4) Uani 1 1 d . . . . .
N4 N 0.91486(16) 0.25090(15) 0.67068(10) 0.0252(4) Uani 1 1 d . . . . .
H4N H 0.968431 0.286343 0.677799 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9516(2) 0.16066(18) 0.65906(12) 0.0265(5) Uani 1 1 d . . . . .
C46 C 0.8847(2) 0.11412(19) 0.62565(14) 0.0322(5) Uani 1 1 d . . . . .
H46 H 0.811249 0.143336 0.609144 0.039 Uiso 1 1 calc R U . . .
C47 C 0.9260(3) 0.0243(2) 0.61655(16) 0.0420(7) Uani 1 1 d . . . . .
C48 C 1.0328(3) -0.0195(2) 0.64060(18) 0.0480(8) Uani 1 1 d . . . . .
H48 H 1.060258 -0.081169 0.634531 0.058 Uiso 1 1 calc R U . . .
C49 C 1.0985(2) 0.0278(2) 0.67344(17) 0.0447(7) Uani 1 1 d . . . . .
C50 C 1.0593(2) 0.1184(2) 0.68237(14) 0.0349(6) Uani 1 1 d . . . . .
H50 H 1.105976 0.150961 0.704256 0.042 Uiso 1 1 calc R U . . .
C51 C 0.8533(3) -0.0253(3) 0.58051(19) 0.0595(9) Uani 0.5 1 d D . P C 1
F7 F 0.8810(4) -0.0207(5) 0.5196(2) 0.0720(13) Uani 0.5 1 d D U P C 1
F8 F 0.7415(3) 0.0003(5) 0.5826(4) 0.0737(14) Uani 0.5 1 d D U P C 1
F9 F 0.8576(7) -0.1311(3) 0.6190(3) 0.1051(19) Uani 0.5 1 d D U P C 1
C51B C 0.8533(3) -0.0253(3) 0.58051(19) 0.0595(9) Uani 0.3 1 d D . P C 2
F7B F 0.8289(8) 0.0486(5) 0.5111(4) 0.0587(17) Uiso 0.3 1 d D . P C 2
F8B F 0.7643(7) -0.0500(7) 0.6085(4) 0.0443(16) Uiso 0.3 1 d D . P C 2
F9B F 0.9123(7) -0.0696(7) 0.5390(5) 0.0475(18) Uiso 0.3 1 d D . P C 2
C51C C 0.8533(3) -0.0253(3) 0.58051(19) 0.0595(9) Uani 0.2 1 d D . P C 3
F7C F 0.7935(8) -0.0918(8) 0.6231(4) 0.0315(17) Uiso 0.2 1 d D . P C 3
F8C F 0.7795(10) 0.0422(7) 0.5323(6) 0.051(2) Uiso 0.2 1 d D . P C 3
F9C F 0.9211(7) -0.1005(8) 0.5652(6) 0.047(3) Uiso 0.2 1 d D . P C 3
C52 C 1.2121(3) -0.0188(3) 0.7046(3) 0.0729(12) Uani 0.8 1 d D . P D 1
F10 F 1.2892(2) 0.0465(2) 0.6947(2) 0.0799(10) Uani 0.8 1 d D U P D 1
F11 F 1.2466(3) -0.0981(3) 0.6852(2) 0.1080(13) Uani 0.8 1 d D U P D 1
F12 F 1.2039(2) -0.06363(19) 0.77612(15) 0.0656(7) Uani 0.8 1 d D U P D 1
C52B C 1.2121(3) -0.0188(3) 0.7046(3) 0.0729(12) Uani 0.2 1 d D . P D 2
F10B F 1.2737(14) 0.0417(11) 0.7259(8) 0.090(4) Uiso 0.2 1 d D U P D 2
F11B F 1.2786(10) -0.0192(10) 0.6439(5) 0.078(3) Uiso 0.2 1 d D . P D 2
F12B F 1.2252(15) -0.1107(8) 0.7441(9) 0.118(5) Uiso 0.2 1 d D U P D 2
P1F P 0.86368(6) 0.25670(5) 0.89754(3) 0.03357(16) Uani 1 1 d . . . . .
F1F F 0.89851(16) 0.23840(14) 0.82542(9) 0.0511(4) Uani 1 1 d . . . . .
F2F F 0.73893(17) 0.29521(19) 0.86791(12) 0.0729(6) Uani 1 1 d . . . . .
F3F F 0.89988(19) 0.36882(13) 0.86626(10) 0.0602(5) Uani 1 1 d . . . . .
F4F F 0.98856(16) 0.21981(16) 0.92682(10) 0.0602(5) Uani 1 1 d . . . . .
F5F F 0.8270(2) 0.14362(14) 0.92975(11) 0.0669(6) Uani 1 1 d . . . . .
F6F F 0.82671(19) 0.27291(15) 0.97012(10) 0.0613(5) Uani 1 1 d . . . . .
N1S N 1.2091(5) 0.1684(5) 0.8034(3) 0.130(2) Uani 1 1 d . . . . .
C1S C 1.1812(5) 0.1148(4) 0.8581(3) 0.0849(13) Uani 1 1 d . . . . .
C2S C 1.1484(4) 0.0495(4) 0.9267(3) 0.0860(14) Uani 1 1 d . . . . .
H2S1 H 1.178529 0.072483 0.962954 0.129 Uiso 1 1 calc R U . . .
H2S2 H 1.178924 -0.019772 0.933718 0.129 Uiso 1 1 calc R U . . .
H2S3 H 1.065380 0.051351 0.930274 0.129 Uiso 1 1 calc R U . . .
C1X C 0.7519(15) 0.2989(12) 0.4075(8) 0.106(4) Uiso 0.45 1 d D . P E -1
H1X1 H 0.821897 0.256228 0.423729 0.159 Uiso 0.45 1 calc R U P E -1
H1X2 H 0.695757 0.259200 0.396061 0.159 Uiso 0.45 1 calc R U P E -1
H1X3 H 0.768156 0.356407 0.365273 0.159 Uiso 0.45 1 calc R U P E -1
C2X C 0.7090(9) 0.3341(9) 0.4605(6) 0.086(3) Uiso 0.45 1 d D U P E -1
H2X1 H 0.767903 0.371815 0.472420 0.103 Uiso 0.45 1 calc R U P E -1
H2X2 H 0.695746 0.274932 0.503105 0.103 Uiso 0.45 1 calc R U P E -1
O3X O 0.6033(6) 0.3997(5) 0.4447(4) 0.0808(18) Uiso 0.45 1 d D . P E -1
C4X C 0.5745(10) 0.4408(10) 0.5038(6) 0.077(3) Uiso 0.45 1 d D U P E -1
H4X1 H 0.634833 0.482731 0.508872 0.092 Uiso 0.45 1 calc R U P E -1
H4X2 H 0.565912 0.384878 0.549079 0.092 Uiso 0.45 1 calc R U P E -1
C5X C 0.4636(7) 0.5040(7) 0.4830(5) 0.071(2) Uiso 0.45 1 d D . P E -1
H5X1 H 0.440242 0.532942 0.519554 0.107 Uiso 0.45 1 calc R U P E -1
H5X2 H 0.473574 0.558654 0.437923 0.107 Uiso 0.45 1 calc R U P E -1
H5X3 H 0.405042 0.461354 0.477903 0.107 Uiso 0.45 1 calc R U P E -1
C1Y C 0.763(3) 0.203(2) 0.4535(18) 0.138(12) Uiso 0.2 1 d D . P F -2
H1Y1 H 0.794346 0.145986 0.439322 0.207 Uiso 0.2 1 calc R U P F -2
H1Y2 H 0.825393 0.240052 0.460872 0.207 Uiso 0.2 1 calc R U P F -2
H1Y3 H 0.719580 0.176907 0.497453 0.207 Uiso 0.2 1 calc R U P F -2
C2Y C 0.694(2) 0.2652(15) 0.4020(11) 0.076(6) Uiso 0.2 1 d D . P F -2
H2Y1 H 0.637153 0.221823 0.394781 0.091 Uiso 0.2 1 calc R U P F -2
H2Y2 H 0.741668 0.284194 0.358649 0.091 Uiso 0.2 1 calc R U P F -2
O3Y O 0.6319(15) 0.3560(12) 0.4006(9) 0.096(5) Uiso 0.2 1 d D . P F -2
C4Y C 0.664(2) 0.381(3) 0.4672(16) 0.127(8) Uiso 0.2 1 d D U P F -2
H4Y1 H 0.686594 0.318495 0.506609 0.152 Uiso 0.2 1 calc R U P F -2
H4Y2 H 0.728122 0.425649 0.456255 0.152 Uiso 0.2 1 calc R U P F -2
C5Y C 0.557(3) 0.435(3) 0.4872(17) 0.100(7) Uiso 0.2 1 d D U P F -2
H5Y1 H 0.572606 0.453025 0.528888 0.151 Uiso 0.2 1 calc R U P F -2
H5Y2 H 0.535943 0.497042 0.447652 0.151 Uiso 0.2 1 calc R U P F -2
H5Y3 H 0.494636 0.390460 0.497737 0.151 Uiso 0.2 1 calc R U P F -2
N1T N 0.8649(18) 0.2526(18) 0.3548(12) 0.135(8) Uiso 0.25 1 d D . P G 3
C1T C 0.8012(18) 0.2693(18) 0.3965(11) 0.090(5) Uiso 0.25 1 d D U P G 3
C2T C 0.698(2) 0.310(2) 0.4268(15) 0.115(7) Uiso 0.25 1 d D U P G 3
H2T1 H 0.698023 0.383522 0.412180 0.172 Uiso 0.25 1 calc R U P G 3
H2T2 H 0.700252 0.280768 0.478522 0.172 Uiso 0.25 1 calc R U P G 3
H2T3 H 0.629578 0.291233 0.409620 0.172 Uiso 0.25 1 calc R U P G 3


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.7753(18) . ?
K1 O10 2.8001(18) . ?
K1 O11 2.8304(18) . ?
K1 O12 2.8633(18) . ?
K1 O4 2.8701(18) . ?
K1 O9 2.8790(17) . ?
K1 O1 2.8849(18) . ?
K1 O8 2.8975(18) . ?
K1 O2 2.9148(19) . ?
K1 O5 2.9386(17) . ?
K1 C4 3.530(2) . ?
C1 C6 1.379(3) . ?
C1 C2 1.400(3) . ?
C1 N1 1.428(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 O5 1.364(3) . ?
C3 C4 1.412(3) . ?
C4 O1 1.360(3) . ?
C4 C5 1.379(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O1 C7 1.435(3) . ?
C7 C8 1.482(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.432(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O2 C9 1.418(4) . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.428(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O3 C11 1.430(3) . ?
C11 C12 1.503(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.428(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O4 C13 1.431(3) . ?
C13 C14 1.494(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O5 1.431(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N1 C15 1.328(3) . ?
N1 H1N 0.8800 . ?
C15 C16 1.414(3) . ?
C15 C18 1.492(3) . ?
C16 N2 1.344(3) . ?
C16 C17 1.462(3) . ?
C17 O7 1.232(3) . ?
C17 C18 1.496(3) . ?
C18 O6 1.210(3) . ?
N2 C19 1.402(3) . ?
N2 H2N 0.8800 . ?
C19 C20 1.385(3) . ?
C19 C24 1.401(3) . ?
C20 C21 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 C25B 1.495(4) . ?
C21 C25 1.495(4) . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 C26B 1.495(4) . ?
C23 C26 1.495(4) . ?
C24 H24 0.9500 . ?
C25 F1 1.306(4) . ?
C25 F2 1.311(4) . ?
C25 F3 1.384(4) . ?
C25B F2B 1.192(14) . ?
C25B F3B 1.367(17) . ?
C25B F1B 1.402(13) . ?
C26 F5 1.218(4) . ?
C26 F4 1.335(5) . ?
C26 F6 1.454(5) . ?
C26B F6B 1.222(8) . ?
C26B F5B 1.230(7) . ?
C26B F4B 1.549(6) . ?
C27 C32 1.385(3) . ?
C27 C28 1.399(3) . ?
C27 N3 1.421(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 O12 1.366(3) . ?
C29 C30 1.404(3) . ?
C30 O8 1.367(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.398(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O8 C33 1.427(3) . ?
C33 C34 1.502(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O9 1.424(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O9 C35 1.435(3) . ?
C35 C36 1.503(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O10 1.426(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O10 C37 1.426(3) . ?
C37 C38 1.502(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O11 1.425(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O11 C39 1.413(3) . ?
C39 C40 1.501(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O12 1.430(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N3 C41 1.324(3) . ?
N3 H3N 0.8800 . ?
C41 C42 1.419(3) . ?
C41 C44 1.462(3) . ?
C42 N4 1.336(3) . ?
C42 C43 1.478(3) . ?
C43 O14 1.220(3) . ?
C43 C44 1.489(3) . ?
C44 O13 1.232(3) . ?
N4 C45 1.405(3) . ?
N4 H4N 0.8800 . ?
C45 C46 1.388(4) . ?
C45 C50 1.388(4) . ?
C46 C47 1.390(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(4) . ?
C47 C51C 1.495(5) . ?
C47 C51 1.495(5) . ?
C47 C51B 1.495(5) . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(4) . ?
C49 C52B 1.505(5) . ?
C49 C52 1.505(5) . ?
C50 H50 0.9500 . ?
C51 F7 1.241(5) . ?
C51 F8 1.346(5) . ?
C51 F9 1.425(6) . ?
C51B F8B 1.195(7) . ?
C51B F9B 1.350(8) . ?
C51B F7B 1.453(8) . ?
C51C F7C 1.276(7) . ?
C51C F8C 1.381(8) . ?
C51C F9C 1.391(8) . ?
C52 F10 1.307(5) . ?
C52 F11 1.338(5) . ?
C52 F12 1.364(5) . ?
C52B F12B 1.269(9) . ?
C52B F10B 1.343(9) . ?
C52B F11B 1.433(9) . ?
P1F F3F 1.5771(18) . ?
P1F F4F 1.5887(19) . ?
P1F F5F 1.5920(19) . ?
P1F F2F 1.592(2) . ?
P1F F1F 1.5953(17) . ?
P1F F6F 1.5968(18) . ?
N1S C1S 1.158(7) . ?
C1S C2S 1.434(8) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C1X C2X 1.389(13) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
C2X O3X 1.470(11) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
O3X C4X 1.509(11) . ?
C4X C5X 1.513(13) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X H5X1 0.9800 . ?
C5X H5X2 0.9800 . ?
C5X H5X3 0.9800 . ?
C1Y C2Y 1.355(19) . ?
C1Y H1Y1 0.9800 . ?
C1Y H1Y2 0.9800 . ?
C1Y H1Y3 0.9800 . ?
C2Y O3Y 1.419(18) . ?
C2Y H2Y1 0.9900 . ?
C2Y H2Y2 0.9900 . ?
O3Y C4Y 1.57(2) . ?
C4Y C5Y 1.54(2) . ?
C4Y H4Y1 0.9900 . ?
C4Y H4Y2 0.9900 . ?
C5Y H5Y1 0.9800 . ?
C5Y H5Y2 0.9800 . ?
C5Y H5Y3 0.9800 . ?
N1T C1T 1.180(8) . ?
C1T C2T 1.502(8) . ?
C2T H2T1 0.9800 . ?
C2T H2T2 0.9800 . ?
C2T H2T3 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
O3 K1 O10 90.06(6) . . ?
O3 K1 O11 80.16(6) . . ?
O10 K1 O11 61.25(5) . . ?
O3 K1 O12 127.89(6) . . ?
O10 K1 O12 92.99(5) . . ?
O11 K1 O12 56.86(5) . . ?
O3 K1 O4 61.57(5) . . ?
O10 K1 O4 124.94(5) . . ?
O11 K1 O4 67.66(5) . . ?
O12 K1 O4 74.71(5) . . ?
O3 K1 O9 126.11(5) . . ?
O10 K1 O9 61.50(5) . . ?
O11 K1 O9 115.61(5) . . ?
O12 K1 O9 100.19(5) . . ?
O4 K1 O9 171.45(5) . . ?
O3 K1 O1 91.22(6) . . ?
O10 K1 O1 127.14(5) . . ?
O11 K1 O1 168.33(5) . . ?
O12 K1 O1 125.62(5) . . ?
O4 K1 O1 101.34(5) . . ?
O9 K1 O1 75.84(5) . . ?
O3 K1 O8 177.00(5) . . ?
O10 K1 O8 92.93(5) . . ?
O11 K1 O8 101.01(5) . . ?
O12 K1 O8 51.66(5) . . ?
O4 K1 O8 116.23(5) . . ?
O9 K1 O8 55.93(5) . . ?
O1 K1 O8 87.23(5) . . ?
O3 K1 O2 61.19(6) . . ?
O10 K1 O2 78.71(5) . . ?
O11 K1 O2 123.87(5) . . ?
O12 K1 O2 168.17(6) . . ?
O4 K1 O2 116.94(6) . . ?
O9 K1 O2 68.50(5) . . ?
O1 K1 O2 56.52(5) . . ?
O8 K1 O2 119.75(5) . . ?
O3 K1 O5 89.97(5) . . ?
O10 K1 O5 178.59(5) . . ?
O11 K1 O5 120.14(5) . . ?
O12 K1 O5 88.10(5) . . ?
O4 K1 O5 56.23(5) . . ?
O9 K1 O5 117.43(5) . . ?
O1 K1 O5 51.45(5) . . ?
O8 K1 O5 87.05(5) . . ?
O2 K1 O5 100.08(5) . . ?
O3 K1 C4 107.88(6) . . ?
O10 K1 C4 137.85(6) . . ?
O11 K1 C4 157.24(5) . . ?
O12 K1 C4 104.00(5) . . ?
O4 K1 C4 96.89(5) . . ?
O9 K1 C4 77.49(5) . . ?
O1 K1 C4 21.62(5) . . ?
O8 K1 C4 70.01(5) . . ?
O2 K1 C4 77.54(5) . . ?
O5 K1 C4 40.89(5) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 N1 121.3(2) . . ?
C2 C1 N1 117.8(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
O5 C3 C2 125.9(2) . . ?
O5 C3 C4 113.9(2) . . ?
C2 C3 C4 120.2(2) . . ?
O1 C4 C5 126.0(2) . . ?
O1 C4 C3 114.5(2) . . ?
C5 C4 C3 119.5(2) . . ?
O1 C4 K1 51.42(11) . . ?
C5 C4 K1 138.13(16) . . ?
C3 C4 K1 80.10(13) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 O1 C7 118.6(2) . . ?
C4 O1 K1 106.96(13) . . ?
C7 O1 K1 112.59(14) . . ?
O1 C7 C8 106.0(2) . . ?
O1 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O1 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O2 C8 C7 108.8(2) . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 O2 C8 113.1(2) . . ?
C9 O2 K1 108.68(18) . . ?
C8 O2 K1 119.18(14) . . ?
O2 C9 C10 112.3(2) . . ?
O2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O3 C10 C9 109.0(3) . . ?
O3 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O3 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 O3 C11 111.6(2) . . ?
C10 O3 K1 116.80(17) . . ?
C11 O3 K1 118.61(15) . . ?
O3 C11 C12 110.4(2) . . ?
O3 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O3 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C11 113.3(2) . . ?
O4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
O4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 O4 C13 113.69(19) . . ?
C12 O4 K1 106.76(14) . . ?
C13 O4 K1 121.27(14) . . ?
O4 C13 C14 108.8(2) . . ?
O4 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O5 C14 C13 105.93(19) . . ?
O5 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
O5 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.7 . . ?
C3 O5 C14 119.44(18) . . ?
C3 O5 K1 106.25(13) . . ?
C14 O5 K1 114.63(13) . . ?
C15 N1 C1 125.6(2) . . ?
C15 N1 H1N 117.2 . . ?
C1 N1 H1N 117.2 . . ?
N1 C15 C16 132.7(2) . . ?
N1 C15 C18 136.3(2) . . ?
C16 C15 C18 91.01(18) . . ?
N2 C16 C15 130.7(2) . . ?
N2 C16 C17 137.0(2) . . ?
C15 C16 C17 92.16(19) . . ?
O7 C17 C16 136.8(2) . . ?
O7 C17 C18 134.2(2) . . ?
C16 C17 C18 89.01(18) . . ?
O6 C18 C15 137.4(2) . . ?
O6 C18 C17 134.8(2) . . ?
C15 C18 C17 87.80(18) . . ?
C16 N2 C19 126.5(2) . . ?
C16 N2 H2N 116.7 . . ?
C19 N2 H2N 116.7 . . ?
C20 C19 C24 119.5(2) . . ?
C20 C19 N2 122.7(2) . . ?
C24 C19 N2 117.6(2) . . ?
C19 C20 C21 119.7(2) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 C25B 120.0(2) . . ?
C20 C21 C25B 118.7(3) . . ?
C22 C21 C25 120.0(2) . . ?
C20 C21 C25 118.7(3) . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 C26B 120.0(2) . . ?
C22 C23 C26B 118.8(2) . . ?
C24 C23 C26 120.0(2) . . ?
C22 C23 C26 118.8(2) . . ?
C23 C24 C19 119.5(2) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
F1 C25 F2 112.0(3) . . ?
F1 C25 F3 104.4(4) . . ?
F2 C25 F3 102.5(3) . . ?
F1 C25 C21 113.0(3) . . ?
F2 C25 C21 114.1(3) . . ?
F3 C25 C21 109.9(3) . . ?
F2B C25B F3B 105.7(15) . . ?
F2B C25B F1B 107.2(11) . . ?
F3B C25B F1B 91.8(14) . . ?
F2B C25B C21 123.2(10) . . ?
F3B C25B C21 115.0(12) . . ?
F1B C25B C21 109.2(7) . . ?
F5 C26 F4 114.5(4) . . ?
F5 C26 F6 100.7(4) . . ?
F4 C26 F6 100.3(4) . . ?
F5 C26 C23 116.5(3) . . ?
F4 C26 C23 114.5(3) . . ?
F6 C26 C23 107.5(3) . . ?
F6B C26B F5B 116.4(5) . . ?
F6B C26B C23 116.3(4) . . ?
F5B C26B C23 116.9(4) . . ?
F6B C26B F4B 101.2(4) . . ?
F5B C26B F4B 96.5(5) . . ?
C23 C26B F4B 104.9(3) . . ?
C32 C27 C28 120.9(2) . . ?
C32 C27 N3 122.6(2) . . ?
C28 C27 N3 116.4(2) . . ?
C29 C28 C27 119.1(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
O12 C29 C28 125.4(2) . . ?
O12 C29 C30 114.1(2) . . ?
C28 C29 C30 120.5(2) . . ?
O8 C30 C31 126.6(2) . . ?
O8 C30 C29 113.6(2) . . ?
C31 C30 C29 119.8(2) . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.5(2) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C30 O8 C33 119.82(18) . . ?
C30 O8 K1 112.10(13) . . ?
C33 O8 K1 118.54(13) . . ?
O8 C33 C34 105.51(19) . . ?
O8 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O8 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
O9 C34 C33 108.46(19) . . ?
O9 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O9 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C34 O9 C35 112.75(19) . . ?
C34 O9 K1 120.59(13) . . ?
C35 O9 K1 106.74(14) . . ?
O9 C35 C36 113.4(2) . . ?
O9 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
O9 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
O10 C36 C35 109.6(2) . . ?
O10 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
O10 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 O10 C36 111.5(2) . . ?
C37 O10 K1 116.98(14) . . ?
C36 O10 K1 118.11(14) . . ?
O10 C37 C38 108.8(2) . . ?
O10 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
O10 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O11 C38 C37 111.8(2) . . ?
O11 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
O11 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 O11 C38 113.6(2) . . ?
C39 O11 K1 121.70(14) . . ?
C38 O11 K1 109.78(15) . . ?
O11 C39 C40 108.7(2) . . ?
O11 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O11 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O12 C40 C39 105.8(2) . . ?
O12 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O12 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
C29 O12 C40 118.34(18) . . ?
C29 O12 K1 111.96(14) . . ?
C40 O12 K1 113.99(14) . . ?
C41 N3 C27 126.9(2) . . ?
C41 N3 H3N 116.6 . . ?
C27 N3 H3N 116.6 . . ?
N3 C41 C42 131.3(2) . . ?
N3 C41 C44 137.7(2) . . ?
C42 C41 C44 90.95(18) . . ?
N4 C42 C41 130.1(2) . . ?
N4 C42 C43 138.1(2) . . ?
C41 C42 C43 91.70(18) . . ?
O14 C43 C42 138.3(2) . . ?
O14 C43 C44 134.1(2) . . ?
C42 C43 C44 87.61(18) . . ?
O13 C44 C41 137.8(2) . . ?
O13 C44 C43 132.6(2) . . ?
C41 C44 C43 89.57(18) . . ?
C42 N4 C45 127.7(2) . . ?
C42 N4 H4N 116.2 . . ?
C45 N4 H4N 116.2 . . ?
C46 C45 C50 120.1(2) . . ?
C46 C45 N4 122.4(2) . . ?
C50 C45 N4 117.4(2) . . ?
C45 C46 C47 119.4(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 C51C 119.9(3) . . ?
C46 C47 C51C 119.0(3) . . ?
C48 C47 C51 119.9(3) . . ?
C46 C47 C51 119.0(3) . . ?
C48 C47 C51B 119.9(3) . . ?
C46 C47 C51B 119.0(3) . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 121.0(3) . . ?
C48 C49 C52B 121.6(3) . . ?
C50 C49 C52B 117.3(3) . . ?
C48 C49 C52 121.6(3) . . ?
C50 C49 C52 117.3(3) . . ?
C45 C50 C49 119.5(3) . . ?
C45 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
F7 C51 F8 109.4(4) . . ?
F7 C51 F9 103.8(4) . . ?
F8 C51 F9 101.4(4) . . ?
F7 C51 C47 117.1(3) . . ?
F8 C51 C47 114.3(3) . . ?
F9 C51 C47 109.0(4) . . ?
F8B C51B F9B 125.3(6) . . ?
F8B C51B F7B 107.3(6) . . ?
F9B C51B F7B 79.4(5) . . ?
F8B C51B C47 115.8(4) . . ?
F9B C51B C47 113.7(4) . . ?
F7B C51B C47 106.0(4) . . ?
F7C C51C F8C 106.9(7) . . ?
F7C C51C F9C 90.6(6) . . ?
F8C C51C F9C 122.9(7) . . ?
F7C C51C C47 113.6(4) . . ?
F8C C51C C47 113.2(5) . . ?
F9C C51C C47 107.7(5) . . ?
F10 C52 F11 113.3(4) . . ?
F10 C52 F12 105.3(4) . . ?
F11 C52 F12 101.0(3) . . ?
F10 C52 C49 113.8(3) . . ?
F11 C52 C49 111.6(4) . . ?
F12 C52 C49 110.9(3) . . ?
F12B C52B F10B 112.5(11) . . ?
F12B C52B F11B 101.6(9) . . ?
F10B C52B F11B 98.4(8) . . ?
F12B C52B C49 121.6(9) . . ?
F10B C52B C49 115.1(8) . . ?
F11B C52B C49 103.0(6) . . ?
F3F P1F F4F 89.84(12) . . ?
F3F P1F F5F 179.52(12) . . ?
F4F P1F F5F 90.10(13) . . ?
F3F P1F F2F 89.39(13) . . ?
F4F P1F F2F 179.23(13) . . ?
F5F P1F F2F 90.67(14) . . ?
F3F P1F F1F 90.75(11) . . ?
F4F P1F F1F 90.40(11) . . ?
F5F P1F F1F 89.73(10) . . ?
F2F P1F F1F 89.72(11) . . ?
F3F P1F F6F 90.51(11) . . ?
F4F P1F F6F 90.20(11) . . ?
F5F P1F F6F 89.01(11) . . ?
F2F P1F F6F 89.70(12) . . ?
F1F P1F F6F 178.61(11) . . ?
N1S C1S C2S 178.5(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2X C1X H1X1 109.5 . . ?
C2X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
C2X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
C1X C2X O3X 116.5(11) . . ?
C1X C2X H2X1 108.2 . . ?
O3X C2X H2X1 108.2 . . ?
C1X C2X H2X2 108.2 . . ?
O3X C2X H2X2 108.2 . . ?
H2X1 C2X H2X2 107.3 . . ?
C2X O3X C4X 110.3(7) . . ?
O3X C4X C5X 105.6(8) . . ?
O3X C4X H4X1 110.6 . . ?
C5X C4X H4X1 110.6 . . ?
O3X C4X H4X2 110.6 . . ?
C5X C4X H4X2 110.6 . . ?
H4X1 C4X H4X2 108.7 . . ?
C4X C5X H5X1 109.5 . . ?
C4X C5X H5X2 109.5 . . ?
H5X1 C5X H5X2 109.5 . . ?
C4X C5X H5X3 109.5 . . ?
H5X1 C5X H5X3 109.5 . . ?
H5X2 C5X H5X3 109.5 . . ?
C2Y C1Y H1Y1 109.5 . . ?
C2Y C1Y H1Y2 109.5 . . ?
H1Y1 C1Y H1Y2 109.5 . . ?
C2Y C1Y H1Y3 109.5 . . ?
H1Y1 C1Y H1Y3 109.5 . . ?
H1Y2 C1Y H1Y3 109.5 . . ?
C1Y C2Y O3Y 128.3(18) . . ?
C1Y C2Y H2Y1 105.2 . . ?
O3Y C2Y H2Y1 105.2 . . ?
C1Y C2Y H2Y2 105.2 . . ?
O3Y C2Y H2Y2 105.2 . . ?
H2Y1 C2Y H2Y2 105.9 . . ?
C2Y O3Y C4Y 108.5(15) . . ?
C5Y C4Y O3Y 106.0(15) . . ?
C5Y C4Y H4Y1 110.5 . . ?
O3Y C4Y H4Y1 110.5 . . ?
C5Y C4Y H4Y2 110.5 . . ?
O3Y C4Y H4Y2 110.5 . . ?
H4Y1 C4Y H4Y2 108.7 . . ?
C4Y C5Y H5Y1 109.5 . . ?
C4Y C5Y H5Y2 109.5 . . ?
H5Y1 C5Y H5Y2 109.5 . . ?
C4Y C5Y H5Y3 109.5 . . ?
H5Y1 C5Y H5Y3 109.5 . . ?
H5Y2 C5Y H5Y3 109.5 . . ?
N1T C1T C2T 160(2) . . ?
C1T C2T H2T1 109.5 . . ?
C1T C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C1T C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.3(3) . . . . ?
N1 C1 C2 C3 178.7(2) . . . . ?
C1 C2 C3 O5 -179.4(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
O5 C3 C4 O1 -1.3(3) . . . . ?
C2 C3 C4 O1 178.6(2) . . . . ?
O5 C3 C4 C5 178.2(2) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
O5 C3 C4 K1 37.83(17) . . . . ?
C2 C3 C4 K1 -142.2(2) . . . . ?
O1 C4 C5 C6 -179.3(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
K1 C4 C5 C6 110.8(3) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
N1 C1 C6 C5 -179.3(2) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C5 C4 O1 C7 1.9(3) . . . . ?
C3 C4 O1 C7 -178.6(2) . . . . ?
K1 C4 O1 C7 128.6(2) . . . . ?
C5 C4 O1 K1 -126.7(2) . . . . ?
C3 C4 O1 K1 52.7(2) . . . . ?
C4 O1 C7 C8 169.1(2) . . . . ?
K1 O1 C7 C8 -64.9(2) . . . . ?
O1 C7 C8 O2 63.6(3) . . . . ?
C7 C8 O2 C9 -162.8(2) . . . . ?
C7 C8 O2 K1 -33.3(3) . . . . ?
C8 O2 C9 C10 83.1(3) . . . . ?
K1 O2 C9 C10 -51.5(3) . . . . ?
O2 C9 C10 O3 66.6(4) . . . . ?
C9 C10 O3 C11 174.6(2) . . . . ?
C9 C10 O3 K1 -44.4(3) . . . . ?
C10 O3 C11 C12 168.4(2) . . . . ?
K1 O3 C11 C12 28.2(3) . . . . ?
O3 C11 C12 O4 -60.4(3) . . . . ?
C11 C12 O4 C13 -78.5(3) . . . . ?
C11 C12 O4 K1 57.9(2) . . . . ?
C12 O4 C13 C14 168.4(2) . . . . ?
K1 O4 C13 C14 38.9(3) . . . . ?
O4 C13 C14 O5 -62.2(3) . . . . ?
C2 C3 O5 C14 -0.6(3) . . . . ?
C4 C3 O5 C14 179.4(2) . . . . ?
C2 C3 O5 K1 130.9(2) . . . . ?
C4 C3 O5 K1 -49.1(2) . . . . ?
C13 C14 O5 C3 -174.1(2) . . . . ?
C13 C14 O5 K1 58.2(2) . . . . ?
C6 C1 N1 C15 -32.7(4) . . . . ?
C2 C1 N1 C15 149.9(2) . . . . ?
C1 N1 C15 C16 175.9(2) . . . . ?
C1 N1 C15 C18 -6.8(4) . . . . ?
N1 C15 C16 N2 -0.5(5) . . . . ?
C18 C15 C16 N2 -178.6(3) . . . . ?
N1 C15 C16 C17 176.7(3) . . . . ?
C18 C15 C16 C17 -1.38(18) . . . . ?
N2 C16 C17 O7 -0.6(5) . . . . ?
C15 C16 C17 O7 -177.6(3) . . . . ?
N2 C16 C17 C18 178.3(3) . . . . ?
C15 C16 C17 C18 1.38(18) . . . . ?
N1 C15 C18 O6 1.3(5) . . . . ?
C16 C15 C18 O6 179.3(3) . . . . ?
N1 C15 C18 C17 -176.6(3) . . . . ?
C16 C15 C18 C17 1.35(18) . . . . ?
O7 C17 C18 O6 -0.3(5) . . . . ?
C16 C17 C18 O6 -179.3(3) . . . . ?
O7 C17 C18 C15 177.7(3) . . . . ?
C16 C17 C18 C15 -1.30(17) . . . . ?
C15 C16 N2 C19 -166.9(2) . . . . ?
C17 C16 N2 C19 17.2(4) . . . . ?
C16 N2 C19 C20 20.3(4) . . . . ?
C16 N2 C19 C24 -163.4(2) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
N2 C19 C20 C21 177.3(2) . . . . ?
C19 C20 C21 C22 -1.1(4) . . . . ?
C19 C20 C21 C25B -179.8(2) . . . . ?
C19 C20 C21 C25 -179.8(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C25B C21 C22 C23 179.3(3) . . . . ?
C25 C21 C22 C23 179.3(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C21 C22 C23 C26B 179.3(3) . . . . ?
C21 C22 C23 C26 179.3(3) . . . . ?
C22 C23 C24 C19 0.2(4) . . . . ?
C26B C23 C24 C19 -179.3(3) . . . . ?
C26 C23 C24 C19 -179.3(3) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
N2 C19 C24 C23 -177.0(2) . . . . ?
C22 C21 C25 F1 120.5(4) . . . . ?
C20 C21 C25 F1 -60.8(5) . . . . ?
C22 C21 C25 F2 -8.9(4) . . . . ?
C20 C21 C25 F2 169.8(3) . . . . ?
C22 C21 C25 F3 -123.4(3) . . . . ?
C20 C21 C25 F3 55.3(3) . . . . ?
C22 C21 C25B F2B -87.6(12) . . . . ?
C20 C21 C25B F2B 91.1(12) . . . . ?
C22 C21 C25B F3B 141.0(14) . . . . ?
C20 C21 C25B F3B -40.3(14) . . . . ?
C22 C21 C25B F1B 39.5(8) . . . . ?
C20 C21 C25B F1B -141.8(8) . . . . ?
C24 C23 C26 F5 -142.3(4) . . . . ?
C22 C23 C26 F5 38.2(5) . . . . ?
C24 C23 C26 F4 -4.8(5) . . . . ?
C22 C23 C26 F4 175.7(4) . . . . ?
C24 C23 C26 F6 105.7(4) . . . . ?
C22 C23 C26 F6 -73.8(4) . . . . ?
C24 C23 C26B F6B 20.3(6) . . . . ?
C22 C23 C26B F6B -159.2(4) . . . . ?
C24 C23 C26B F5B 164.0(5) . . . . ?
C22 C23 C26B F5B -15.5(6) . . . . ?
C24 C23 C26B F4B -90.6(4) . . . . ?
C22 C23 C26B F4B 89.9(4) . . . . ?
C32 C27 C28 C29 0.9(3) . . . . ?
N3 C27 C28 C29 177.9(2) . . . . ?
C27 C28 C29 O12 -178.4(2) . . . . ?
C27 C28 C29 C30 1.8(3) . . . . ?
O12 C29 C30 O8 -2.5(3) . . . . ?
C28 C29 C30 O8 177.3(2) . . . . ?
O12 C29 C30 C31 177.7(2) . . . . ?
C28 C29 C30 C31 -2.4(4) . . . . ?
O8 C30 C31 C32 -179.3(2) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C28 C27 C32 C31 -2.9(3) . . . . ?
N3 C27 C32 C31 -179.8(2) . . . . ?
C30 C31 C32 C27 2.3(3) . . . . ?
C31 C30 O8 C33 -9.8(4) . . . . ?
C29 C30 O8 C33 170.4(2) . . . . ?
C31 C30 O8 K1 136.0(2) . . . . ?
C29 C30 O8 K1 -43.8(2) . . . . ?
C30 O8 C33 C34 -163.1(2) . . . . ?
K1 O8 C33 C34 53.3(2) . . . . ?
O8 C33 C34 O9 -60.5(2) . . . . ?
C33 C34 O9 C35 171.2(2) . . . . ?
C33 C34 O9 K1 43.6(2) . . . . ?
C34 O9 C35 C36 -76.8(3) . . . . ?
K1 O9 C35 C36 57.8(2) . . . . ?
O9 C35 C36 O10 -62.9(3) . . . . ?
C35 C36 O10 C37 171.7(2) . . . . ?
C35 C36 O10 K1 32.0(3) . . . . ?
C36 O10 C37 C38 -178.2(2) . . . . ?
K1 O10 C37 C38 -38.0(3) . . . . ?
O10 C37 C38 O11 64.1(3) . . . . ?
C37 C38 O11 C39 84.4(3) . . . . ?
C37 C38 O11 K1 -55.6(3) . . . . ?
C38 O11 C39 C40 -168.8(2) . . . . ?
K1 O11 C39 C40 -34.1(3) . . . . ?
O11 C39 C40 O12 60.3(3) . . . . ?
C28 C29 O12 C40 4.3(4) . . . . ?
C30 C29 O12 C40 -175.8(2) . . . . ?
C28 C29 O12 K1 -131.3(2) . . . . ?
C30 C29 O12 K1 48.5(2) . . . . ?
C39 C40 O12 C29 164.8(2) . . . . ?
C39 C40 O12 K1 -60.3(2) . . . . ?
C32 C27 N3 C41 -26.6(4) . . . . ?
C28 C27 N3 C41 156.4(2) . . . . ?
C27 N3 C41 C42 174.0(2) . . . . ?
C27 N3 C41 C44 -8.6(4) . . . . ?
N3 C41 C42 N4 4.7(4) . . . . ?
C44 C41 C42 N4 -173.6(2) . . . . ?
N3 C41 C42 C43 -178.5(3) . . . . ?
C44 C41 C42 C43 3.21(18) . . . . ?
N4 C42 C43 O14 -6.1(5) . . . . ?
C41 C42 C43 O14 177.6(3) . . . . ?
N4 C42 C43 C44 173.2(3) . . . . ?
C41 C42 C43 C44 -3.15(18) . . . . ?
N3 C41 C44 O13 -4.5(5) . . . . ?
C42 C41 C44 O13 173.6(3) . . . . ?
N3 C41 C44 C43 178.8(3) . . . . ?
C42 C41 C44 C43 -3.18(18) . . . . ?
O14 C43 C44 O13 5.3(5) . . . . ?
C42 C43 C44 O13 -174.0(3) . . . . ?
O14 C43 C44 C41 -177.6(3) . . . . ?
C42 C43 C44 C41 3.06(17) . . . . ?
C41 C42 N4 C45 175.5(2) . . . . ?
C43 C42 N4 C45 0.3(4) . . . . ?
C42 N4 C45 C46 21.1(4) . . . . ?
C42 N4 C45 C50 -159.0(2) . . . . ?
C50 C45 C46 C47 0.7(4) . . . . ?
N4 C45 C46 C47 -179.3(2) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C45 C46 C47 C51C 180.0(3) . . . . ?
C45 C46 C47 C51 180.0(3) . . . . ?
C45 C46 C47 C51B 180.0(3) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C51C C47 C48 C49 179.8(3) . . . . ?
C51 C47 C48 C49 179.8(3) . . . . ?
C51B C47 C48 C49 179.8(3) . . . . ?
C47 C48 C49 C50 -0.3(5) . . . . ?
C47 C48 C49 C52B 176.2(3) . . . . ?
C47 C48 C49 C52 176.2(3) . . . . ?
C46 C45 C50 C49 -1.5(4) . . . . ?
N4 C45 C50 C49 178.6(2) . . . . ?
C48 C49 C50 C45 1.2(4) . . . . ?
C52B C49 C50 C45 -175.4(3) . . . . ?
C52 C49 C50 C45 -175.4(3) . . . . ?
C48 C47 C51 F7 -73.1(6) . . . . ?
C46 C47 C51 F7 107.1(5) . . . . ?
C48 C47 C51 F8 156.9(4) . . . . ?
C46 C47 C51 F8 -22.8(5) . . . . ?
C48 C47 C51 F9 44.3(5) . . . . ?
C46 C47 C51 F9 -135.5(4) . . . . ?
C48 C47 C51B F8B 119.2(6) . . . . ?
C46 C47 C51B F8B -60.5(7) . . . . ?
C48 C47 C51B F9B -36.7(6) . . . . ?
C46 C47 C51B F9B 143.5(6) . . . . ?
C48 C47 C51B F7B -121.9(5) . . . . ?
C46 C47 C51B F7B 58.3(5) . . . . ?
C48 C47 C51C F7C 86.5(7) . . . . ?
C46 C47 C51C F7C -93.3(7) . . . . ?
C48 C47 C51C F8C -151.4(6) . . . . ?
C46 C47 C51C F8C 28.8(7) . . . . ?
C48 C47 C51C F9C -12.2(7) . . . . ?
C46 C47 C51C F9C 168.1(6) . . . . ?
C48 C49 C52 F10 140.7(4) . . . . ?
C50 C49 C52 F10 -42.7(5) . . . . ?
C48 C49 C52 F11 11.1(5) . . . . ?
C50 C49 C52 F11 -172.3(3) . . . . ?
C48 C49 C52 F12 -100.8(4) . . . . ?
C50 C49 C52 F12 75.9(4) . . . . ?
C48 C49 C52B F12B -47.4(12) . . . . ?
C50 C49 C52B F12B 129.2(11) . . . . ?
C48 C49 C52B F10B 170.9(8) . . . . ?
C50 C49 C52B F10B -12.4(9) . . . . ?
C48 C49 C52B F11B 65.1(7) . . . . ?
C50 C49 C52B F11B -118.3(6) . . . . ?
C1X C2X O3X C4X -173.9(12) . . . . ?
C2X O3X C4X C5X -178.4(9) . . . . ?
C1Y C2Y O3Y C4Y 6(4) . . . . ?
C2Y O3Y C4Y C5Y -148(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N O13 0.88 1.94 2.778(3) 159.7 . yes
N2 H2N O13 0.88 1.98 2.800(3) 155.3 . yes
N3 H3N O7 0.88 2.04 2.883(2) 160.3 1_655 yes
N4 H4N O7 0.88 1.96 2.819(3) 165.6 1_655 yes

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.173
-1 0 0 0.178
-1 -1 -1 0.148
0 -2 -1 0.029
0 2 1 0.036
0 0 -1 0.015
0 0 1 0.023
0 -1 0 0.029
0 1 0 0.034
1 0 0 0.166
1 1 1 0.145
2 2 -1 0.129

####################################################################### 
# 
# 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_KClaq
_database_code_depnum_ccdc_archive 'CCDC 2492305'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Department of Chemistry, University of Florida
United States of America
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_diffrn_ambient_temperature_esd  0.5
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            SQP5_KCl_X
_chemical_formula_sum            'C54 H53 Cl F12 K N5 O15'
_chemical_formula_moiety         ?
_chemical_formula_weight         1314.56
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.6788(3)
_cell_length_b                   40.5906(10)
_cell_length_c                   12.3583(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.2020(10)
_cell_angle_gamma                90
_cell_volume                     5783.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9563
_cell_measurement_theta_min      3.7835
_cell_measurement_theta_max      68.1967
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.7679
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.905
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(1)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          ?
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_diffrn_source_type              ?
_diffrn_source_target            Cu
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;[cu_SQP5_KCl_X_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=   5.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 
deg, width=   0.500, images= 720, first=   1, secs/image=   2.000, secs/degree=
   4.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_02_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  39.870 deg phi= 208.609 deg omega=  69.336 deg chi= -26.000 
deg, width=   0.500, images= 720, first=   1, secs/image=  40.000, secs/degree=
  80.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 270.000 deg omega= 358.100 deg chi=  66.500 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 243.000 deg omega=  98.781 deg chi= -54.740 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi=  80.000 deg omega= 307.795 deg chi= -66.500 
deg, width=   0.500, images= 188, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi=  81.000 deg omega= 358.100 deg chi=  66.500 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_07_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 241.399 deg omega= 102.862 deg chi= -26.000 
deg, width=   0.500, images= 602, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_08_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 135.000 deg omega=   5.301 deg chi=  80.000 
deg, width=   0.500, images= 129, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_09_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi=   4.000 deg omega= 335.142 deg chi=  57.500 
deg, width=   0.500, images= 368, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_10_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 204.000 deg omega=  11.233 deg chi=  26.000 
deg, width=   0.500, images= 368, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_11_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  49.085 deg phi= 270.000 deg omega=  85.951 deg chi= -54.740 
deg, width=   0.500, images= 150, first=   1, secs/image=  55.000, secs/degree= 
110.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_12_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi= 200.000 deg omega= 307.795 deg chi= -66.500 
deg, width=   0.500, images= 188, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_13_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  55.500 deg phi= 216.000 deg omega=  98.781 deg chi= -54.740 
deg, width=   0.500, images= 198, first=   1, secs/image=  65.000, secs/degree= 
130.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_14_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=  49.133 deg phi=   0.000 deg omega=  85.395 deg chi= -57.500 
deg, width=   0.500, images= 720, first=   1, secs/image=  55.000, secs/degree= 
110.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_15_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -11.396 deg phi= 270.000 deg omega= 240.283 deg chi=  54.740 
deg, width=   0.500, images= 219, first=   1, secs/image=  10.000, secs/degree=
  20.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_16_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta= -18.896 deg phi= 120.000 deg omega= 307.795 deg chi= -66.500 
deg, width=   0.500, images= 188, first=   1, secs/image=  20.000, secs/degree=
  40.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
[cu_SQP5_KCl_X_17_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
50.00 mm theta=   5.000 deg phi= 360.000 deg omega=   0.000 deg chi=  54.740 
deg, width=   0.500, images= 720, first=   1, secs/image=   8.000, secs/degree=
  16.000, wavelength= 1.54184, kilovolts=  50.000, milliamps=   1.000, 
temperature=   130.0]
;
_diffrn_measurement_bruker_total_exposure_time 227595.0
_diffrn_reflns_number            89010
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_theta_min         2.177
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_full        67.985
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_bruker_av_norm_I  3181.52
_diffrn_reflns_bruker_number_gt  84407
_reflns_number_total             10521
_reflns_number_gt                9740
_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       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_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)+(0.0378P)²+2.8031P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10521
_refine_ls_number_parameters     874
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.3639 0.7018 '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'
K K 0.3868 1.0657 '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'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 50.000040000000006 5.0 359.9999 359.9998 54.74004 0.5 720 2.0 1.54184 50.0
1.0 129.99999999999997
Phi 50.000040000000006 39.87 69.33594 208.609 -25.999799999999983 0.5 720 40.0
1.54184 50.0 1.0 129.99999999999997
Omega 50.000040000000006 55.5 358.1001 269.9998 66.49993 0.5 198 65.0 1.54184
50.0 1.0 129.99999999999997
Omega 50.00089 55.5 98.78107 243.00020000000004 -54.74009999999999 0.5 198 65.0
1.54184 50.0 1.0 129.99999999999997
Omega 50.00089 -18.89599999999998 307.795 79.99995 -66.4999 0.5 188 20.0
1.54184 50.0 1.0 129.99999999999997
Omega 50.00089 55.5 358.1001 80.99985 66.49993 0.5 198 65.0 1.54184 50.0 1.0
129.99999999999997
Phi 50.00089 55.5 102.8619 241.399 -25.999799999999983 0.5 602 65.0 1.54184
50.0 1.0 129.99999999999997
Omega 50.00089 55.5 5.301086 134.9999 79.99992 0.5 129 65.0 1.54184 50.0 1.0
130.01
Phi 50.00089 -18.89599999999998 335.1419 3.999964 57.500099999999996 0.5 368
20.0 1.54184 50.0 1.0 129.99999999999997
Phi 50.00089 55.5 11.23303 204.0002 25.99985 0.5 368 65.0 1.54184 50.0 1.0
130.02999999999997
Omega 50.0005 49.085 85.95105 270.0002 -54.74009999999999 0.5 150 55.0 1.54184
50.0 1.0 129.99999999999997
Omega 50.0005 -18.89599999999998 307.795 200.0 -66.4999 0.5 188 20.0 1.54184
50.0 1.0 129.99999999999997
Omega 50.0005 55.5 98.78107 216.0002 -54.74009999999999 0.5 198 65.0 1.54184
50.0 1.0 129.99999999999997
Phi 50.0005 49.133 85.39505 0.000238 -57.500099999999975 0.5 720 55.0 1.54184
50.0 1.0 129.99999999999997
Omega 50.00103 -11.395999999999988 240.28290000000004 269.9998 54.74004 0.5 219
10.0 1.54184 50.0 1.0 129.99999999999997
Omega 50.0012 -18.89599999999998 307.795 120.00020000000002 -66.4999 0.5 188
20.0 1.54184 50.0 1.0 129.99999999999997
Phi 50.0012 4.99995 9.2e-05 359.9996 54.73976 0.5 720 8.0 1.54184 50.0 1.0
129.99999999999997

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.89784(3) 0.58458(2) 0.76296(3) 0.02870(8) Uani 1 1 d . . . . .
Cl1 Cl 0.83683(4) 0.38942(2) 0.70012(4) 0.04328(11) Uani 1 1 d . . . . .
C1 C 0.71650(14) 0.46158(4) 0.87401(12) 0.0320(3) Uani 1 1 d . . . . .
C2 C 0.81760(14) 0.47272(4) 0.83740(13) 0.0319(3) Uani 1 1 d . . . . .
H2 H 0.856977 0.458962 0.793166 0.038 Uiso 1 1 calc R U . . .
C3 C 0.85890(14) 0.50369(4) 0.86620(13) 0.0323(3) Uani 1 1 d . . . . .
C4 C 0.80082(15) 0.52415(4) 0.93201(13) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.69998(15) 0.51310(4) 0.96506(14) 0.0359(4) Uani 1 1 d . . . . .
H5 H 0.659519 0.526997 1.007930 0.043 Uiso 1 1 calc R U . . .
C6 C 0.65713(14) 0.48175(4) 0.93606(14) 0.0353(4) Uani 1 1 d . . . . .
H6 H 0.587609 0.474297 0.958786 0.042 Uiso 1 1 calc R U . . .
O1 O 0.85370(11) 0.55377(3) 0.95650(10) 0.0410(3) Uani 1 1 d . . . . .
C7 C 0.80946(16) 0.57572(4) 1.03078(13) 0.0369(4) Uani 1 1 d . . . . .
H7A H 0.792906 0.563673 1.096193 0.044 Uiso 1 1 calc R U . A 1
H7AB H 0.737243 0.586460 0.994659 0.044 Uiso 1 1 calc R U . A 1
C8 C 0.90292(17) 0.60065(5) 1.06209(14) 0.0444(4) Uani 0.879(5) 1 d D . P B 1
H8A H 0.881426 0.615823 1.118269 0.053 Uiso 0.879(5) 1 calc R U P B 1
H8AB H 0.976617 0.589597 1.092541 0.053 Uiso 0.879(5) 1 calc R U P B 1
O2 O 0.91594(19) 0.61864(4) 0.96410(13) 0.0353(4) Uani 0.879(5) 1 d D . P B 1
C9 C 1.01287(18) 0.64017(6) 0.97531(18) 0.0412(6) Uani 0.879(5) 1 d D . P B 1
H9A H 1.021174 0.651150 1.047674 0.049 Uiso 0.879(5) 1 calc R U P B 1
H9AB H 0.998711 0.657442 0.918190 0.049 Uiso 0.879(5) 1 calc R U P B 1
C10 C 1.12458(18) 0.62243(6) 0.96533(18) 0.0431(6) Uani 0.879(5) 1 d D . P B 1
H10A H 1.190090 0.638194 0.976516 0.052 Uiso 0.879(5) 1 calc R U P B 1
H10B H 1.139743 0.605123 1.022264 0.052 Uiso 0.879(5) 1 calc R U P B 1
O3 O 1.11539(13) 0.60787(5) 0.85906(18) 0.0364(4) Uani 0.879(5) 1 d D . P B 1
C11 C 1.21593(14) 0.58945(5) 0.84839(14) 0.0380(4) Uani 0.879(5) 1 d D . P B 1
H11A H 1.230790 0.573104 0.908433 0.046 Uiso 0.879(5) 1 calc R U P B 1
H11B H 1.283644 0.604410 0.854743 0.046 Uiso 0.879(5) 1 calc R U P B 1
C8B C 0.90292(17) 0.60065(5) 1.06209(14) 0.0444(4) Uani 0.121(5) 1 d D . P B 2
H8B1 H 0.869627 0.619557 1.097014 0.053 Uiso 0.121(5) 1 calc R U P B 2
H8B2 H 0.963589 0.590727 1.117648 0.053 Uiso 0.121(5) 1 calc R U P B 2
O2B O 0.9543(13) 0.6122(4) 0.9778(11) 0.043(4) Uiso 0.121(5) 1 d D . P B 2
C9B C 1.0676(14) 0.6254(4) 1.0068(12) 0.045(4) Uiso 0.121(5) 1 d D . P B 2
H9B1 H 1.120733 0.608074 1.041486 0.053 Uiso 0.121(5) 1 calc R U P B 2
H9B2 H 1.066389 0.643488 1.060419 0.053 Uiso 0.121(5) 1 calc R U P B 2
C10B C 1.1101(15) 0.6382(4) 0.9070(14) 0.052(5) Uiso 0.121(5) 1 d D . P B 2
H10C H 1.058143 0.656213 0.874972 0.062 Uiso 0.121(5) 1 calc R U P B 2
H10D H 1.188444 0.647733 0.929038 0.062 Uiso 0.121(5) 1 calc R U P B 2
O3B O 1.1154(12) 0.6142(3) 0.8264(12) 0.038(4) Uiso 0.121(5) 1 d D . P B 2
C11B C 1.21593(14) 0.58945(5) 0.84839(14) 0.0380(4) Uani 0.121(5) 1 d D . P B 2
H11C H 1.291968 0.600681 0.865052 0.046 Uiso 0.121(5) 1 calc R U P B 2
H11D H 1.206646 0.574228 0.908956 0.046 Uiso 0.121(5) 1 calc R U P B 2
C12 C 1.20181(14) 0.57188(5) 0.73947(14) 0.0361(4) Uani 1 1 d D . . . .
H12A H 1.187434 0.588417 0.679973 0.043 Uiso 1 1 calc R U . B 1
H12B H 1.275192 0.560406 0.732880 0.043 Uiso 1 1 calc R U . B 1
O4 O 1.10922(9) 0.54840(3) 0.72489(9) 0.0327(2) Uani 1 1 d . . . . .
C13 C 1.13820(14) 0.51832(4) 0.78289(14) 0.0354(4) Uani 1 1 d . . . . .
H13A H 1.173073 0.523071 0.859685 0.042 Uiso 1 1 calc R U . . .
H13B H 1.195245 0.505789 0.748006 0.042 Uiso 1 1 calc R U . . .
C14 C 1.02940(14) 0.49852(4) 0.78029(14) 0.0340(4) Uani 1 1 d . . . . .
H14A H 0.992200 0.494423 0.703727 0.041 Uiso 1 1 calc R U . . .
H14B H 1.046767 0.477061 0.817379 0.041 Uiso 1 1 calc R U . . .
O5 O 0.95547(11) 0.51777(3) 0.83663(10) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.68256(12) 0.42897(4) 0.84328(11) 0.0327(3) Uani 1 1 d . . . . .
H1N H 0.727(2) 0.4195(5) 0.7975(19) 0.053(6) Uiso 1 1 d . . . . .
C15 C 0.61189(13) 0.40867(4) 0.88662(12) 0.0317(3) Uani 1 1 d . . . . .
C16 C 0.59496(14) 0.37466(4) 0.87116(12) 0.0322(3) Uani 1 1 d . . . . .
C17 C 0.51361(15) 0.37306(5) 0.95034(14) 0.0378(4) Uani 1 1 d . . . . .
O7 O 0.46040(13) 0.35179(3) 0.99146(12) 0.0533(4) Uani 1 1 d . . . . .
C18 C 0.52977(14) 0.40972(4) 0.96708(14) 0.0351(4) Uani 1 1 d . . . . .
O6 O 0.49521(11) 0.43001(3) 1.02636(11) 0.0436(3) Uani 1 1 d . . . . .
N2 N 0.64891(12) 0.35413(4) 0.80932(11) 0.0346(3) Uani 1 1 d . . . . .
H2N H 0.7016(18) 0.3635(5) 0.7743(17) 0.044(5) Uiso 1 1 d . . . . .
C19 C 0.63313(14) 0.32039(4) 0.79166(13) 0.0328(3) Uani 1 1 d . . . . .
C20 C 0.55295(14) 0.30188(4) 0.83783(13) 0.0342(4) Uani 1 1 d . . . . .
H20 H 0.506649 0.311969 0.885109 0.041 Uiso 1 1 calc R U . . .
C21 C 0.54146(15) 0.26859(4) 0.81404(14) 0.0361(4) Uani 1 1 d . . . . .
C22 C 0.60722(15) 0.25312(5) 0.74420(14) 0.0380(4) Uani 1 1 d . . . . .
H22 H 0.598077 0.230293 0.728144 0.046 Uiso 1 1 calc R U . . .
C23 C 0.68641(15) 0.27200(5) 0.69880(13) 0.0378(4) Uani 1 1 d . . . . .
C24 C 0.70087(14) 0.30519(5) 0.72254(13) 0.0361(4) Uani 1 1 d . . . . .
H24 H 0.756731 0.317621 0.691905 0.043 Uiso 1 1 calc R U . . .
C25 C 0.45818(17) 0.24889(5) 0.86834(16) 0.0433(4) Uani 1 1 d . . . . .
F1 F 0.41461(11) 0.22307(3) 0.80858(11) 0.0591(3) Uani 1 1 d . . . . .
F2 F 0.51034(11) 0.23650(3) 0.96467(9) 0.0538(3) Uani 1 1 d . . . . .
F3 F 0.36912(11) 0.26668(3) 0.89015(12) 0.0655(4) Uani 1 1 d . . . . .
C26 C 0.75959(18) 0.25669(5) 0.62291(16) 0.0480(5) Uani 0.914(8) 1 d D . P C 1
F4 F 0.7654(3) 0.27579(7) 0.53601(19) 0.0638(7) Uani 0.914(8) 1 d D . P C 1
F5 F 0.7197(3) 0.22726(4) 0.5847(2) 0.0642(8) Uani 0.914(8) 1 d D . P C 1
F6 F 0.86757(16) 0.25151(11) 0.67163(16) 0.0848(11) Uani 0.914(8) 1 d D . P C 1
C26B C 0.75959(18) 0.25669(5) 0.62291(16) 0.0480(5) Uani 0.086(8) 1 d D . P C 2
F4B F 0.738(2) 0.2701(7) 0.5245(17) 0.045(6) Uiso 0.086(8) 1 d D . P C 2
F5B F 0.7699(19) 0.2273(3) 0.6251(18) 0.050(5) Uiso 0.086(8) 1 d D . P C 2
F6B F 0.8732(15) 0.2695(6) 0.6590(16) 0.060(6) Uiso 0.086(8) 1 d D . P C 2
C27 C 0.65036(13) 0.47499(4) 0.56656(12) 0.0272(3) Uani 1 1 d . . . . .
C28 C 0.61859(13) 0.50437(4) 0.61280(12) 0.0277(3) Uani 1 1 d . . . . .
H28 H 0.553782 0.505029 0.650434 0.033 Uiso 1 1 calc R U . . .
C29 C 0.68285(13) 0.53235(4) 0.60287(12) 0.0270(3) Uani 1 1 d . . . . .
C30 C 0.77888(13) 0.53166(4) 0.54707(12) 0.0277(3) Uani 1 1 d . . . . .
C31 C 0.81029(13) 0.50237(4) 0.50340(13) 0.0306(3) Uani 1 1 d . . . . .
H31 H 0.875736 0.501585 0.466650 0.037 Uiso 1 1 calc R U . . .
C32 C 0.74580(14) 0.47391(4) 0.51327(13) 0.0307(3) Uani 1 1 d . . . . .
H32 H 0.767502 0.453729 0.483297 0.037 Uiso 1 1 calc R U . . .
O8 O 0.83238(9) 0.56152(3) 0.54248(9) 0.0325(2) Uani 1 1 d . . . . .
C33 C 0.92636(13) 0.56462(4) 0.48153(13) 0.0311(3) Uani 1 1 d . . . . .
H33A H 0.904329 0.555600 0.406665 0.037 Uiso 1 1 calc R U . . .
H33B H 0.995630 0.552677 0.518526 0.037 Uiso 1 1 calc R U . . .
C34 C 0.95034(15) 0.60081(4) 0.47736(13) 0.0346(4) Uani 1 1 d . . . . .
H34A H 1.009397 0.605041 0.429813 0.041 Uiso 1 1 calc R U . . .
H34B H 0.878574 0.612768 0.446729 0.041 Uiso 1 1 calc R U . . .
O9 O 0.99154(10) 0.61192(3) 0.58619(9) 0.0337(2) Uani 1 1 d . . . . .
C35 C 0.99554(15) 0.64695(4) 0.59642(15) 0.0376(4) Uani 1 1 d . . . . .
H35A H 1.023381 0.656493 0.531629 0.045 Uiso 1 1 calc R U . . .
H35B H 1.051611 0.653018 0.662196 0.045 Uiso 1 1 calc R U . . .
C36 C 0.87861(15) 0.66142(4) 0.60578(14) 0.0361(4) Uani 1 1 d . . . . .
H36A H 0.882993 0.685771 0.604895 0.043 Uiso 1 1 calc R U . . .
H36B H 0.820686 0.654286 0.542726 0.043 Uiso 1 1 calc R U . . .
O10 O 0.84427(10) 0.65064(3) 0.70527(9) 0.0350(3) Uani 1 1 d . . . . .
C37 C 0.72963(15) 0.66125(4) 0.71366(14) 0.0360(4) Uani 1 1 d . . . . .
H37A H 0.675857 0.654928 0.646632 0.043 Uiso 1 1 calc R U . . .
H37B H 0.728023 0.685537 0.720659 0.043 Uiso 1 1 calc R U . . .
C38 C 0.69148(15) 0.64553(4) 0.81254(14) 0.0345(4) Uani 1 1 d . . . . .
H38A H 0.749274 0.650373 0.878356 0.041 Uiso 1 1 calc R U . . .
H38B H 0.616403 0.655154 0.823865 0.041 Uiso 1 1 calc R U . . .
O11 O 0.67917(9) 0.61058(3) 0.79967(9) 0.0306(2) Uani 1 1 d . . . . .
C39 C 0.56938(13) 0.60106(4) 0.74156(13) 0.0308(3) Uani 1 1 d . . . . .
H39A H 0.550399 0.614302 0.673799 0.037 Uiso 1 1 calc R U . . .
H39B H 0.508436 0.604854 0.787392 0.037 Uiso 1 1 calc R U . . .
C40 C 0.57433(13) 0.56520(4) 0.71334(13) 0.0294(3) Uani 1 1 d . . . . .
H40A H 0.596104 0.551806 0.780434 0.035 Uiso 1 1 calc R U . . .
H40B H 0.498182 0.557522 0.674722 0.035 Uiso 1 1 calc R U . . .
O12 O 0.66089(9) 0.56262(3) 0.64354(9) 0.0318(2) Uani 1 1 d . . . . .
N3 N 0.58748(11) 0.44547(3) 0.57333(11) 0.0291(3) Uani 1 1 d . . . . .
H3N H 0.6144(17) 0.4275(5) 0.5424(17) 0.042(5) Uiso 1 1 d . . . . .
C41 C 0.49558(13) 0.43988(4) 0.62295(12) 0.0279(3) Uani 1 1 d . . . . .
C42 C 0.43598(13) 0.41032(4) 0.63373(12) 0.0287(3) Uani 1 1 d . . . . .
C43 C 0.35267(14) 0.42639(4) 0.69373(12) 0.0312(3) Uani 1 1 d . . . . .
O14 O 0.26729(10) 0.41869(3) 0.73387(10) 0.0383(3) Uani 1 1 d . . . . .
C44 C 0.41676(13) 0.45831(4) 0.68556(13) 0.0305(3) Uani 1 1 d . . . . .
O13 O 0.40618(10) 0.48609(3) 0.71851(10) 0.0382(3) Uani 1 1 d . . . . .
N4 N 0.45850(12) 0.37981(3) 0.59711(11) 0.0314(3) Uani 1 1 d . . . . .
H4N H 0.5181(19) 0.3786(5) 0.5631(18) 0.046(6) Uiso 1 1 d . . . . .
C45 C 0.40151(14) 0.35020(4) 0.61154(13) 0.0324(3) Uani 1 1 d . . . . .
C46 C 0.43385(14) 0.32260(4) 0.55456(13) 0.0340(4) Uani 1 1 d . . . . .
H46 H 0.494033 0.324316 0.511453 0.041 Uiso 1 1 calc R U . . .
C47 C 0.37707(16) 0.29283(4) 0.56186(15) 0.0390(4) Uani 1 1 d . . . . .
C48 C 0.28991(16) 0.28973(4) 0.62556(16) 0.0426(4) Uani 1 1 d . . . . .
H48 H 0.250713 0.269362 0.629361 0.051 Uiso 1 1 calc R U . . .
C49 C 0.26130(15) 0.31683(4) 0.68328(16) 0.0402(4) Uani 1 1 d . . . . .
C50 C 0.31642(14) 0.34710(4) 0.67762(14) 0.0352(4) Uani 1 1 d . . . . .
H50 H 0.296021 0.365400 0.718502 0.042 Uiso 1 1 calc R U . . .
C51 C 0.40357(18) 0.26404(5) 0.49445(17) 0.0465(5) Uani 0.941(3) 1 d D . P D 1
F7 F 0.32099(14) 0.25962(4) 0.40872(14) 0.0747(6) Uani 0.941(3) 1 d D U P D 1
F8 F 0.40790(16) 0.23563(3) 0.55084(12) 0.0656(5) Uani 0.941(3) 1 d D . P D 1
F9 F 0.50385(14) 0.26658(4) 0.45953(15) 0.0673(5) Uani 0.941(3) 1 d D . P D 1
C51B C 0.40357(18) 0.26404(5) 0.49445(17) 0.0465(5) Uani 0.059(3) 1 d D . P D 2
F7B F 0.449(2) 0.2730(6) 0.4010(17) 0.064(7) Uiso 0.059(3) 1 d D . P D 2
F8B F 0.485(2) 0.2418(5) 0.5350(18) 0.061(7) Uiso 0.059(3) 1 d D . P D 2
F9B F 0.321(2) 0.2430(7) 0.454(2) 0.082(5) Uiso 0.059(3) 1 d D U P D 2
C52 C 0.16734(18) 0.31449(5) 0.7528(2) 0.0526(5) Uani 0.919(8) 1 d D . P E 1
F10 F 0.20378(17) 0.32419(5) 0.85610(14) 0.0602(6) Uani 0.919(8) 1 d D . P E 1
F11 F 0.07723(14) 0.33402(7) 0.7163(3) 0.0660(7) Uani 0.919(8) 1 d D . P E 1
F12 F 0.1265(2) 0.28390(4) 0.7580(3) 0.0749(6) Uani 0.919(8) 1 d D U P E 1
C52B C 0.16734(18) 0.31449(5) 0.7528(2) 0.0526(5) Uani 0.081(8) 1 d D . P E 2
F10B F 0.166(3) 0.3341(7) 0.8338(19) 0.116(13) Uiso 0.081(8) 1 d D . P E 2
F11B F 0.0674(14) 0.3220(6) 0.6739(16) 0.052(5) Uiso 0.081(8) 1 d D . P E 2
F12B F 0.150(4) 0.2832(5) 0.780(3) 0.082(5) Uiso 0.081(8) 1 d D U P E 2
O1S O 0.65854(12) 0.38234(4) 0.49277(13) 0.0443(3) Uani 1 1 d . . . . .
H1O1 H 0.719(2) 0.3803(6) 0.542(2) 0.054(7) Uiso 1 1 d . . . . .
H2O1 H 0.669(2) 0.3710(7) 0.442(2) 0.066(8) Uiso 1 1 d . . . . .
N1T N 0.6646(2) 0.34000(6) 0.31027(19) 0.0797(7) Uani 1 1 d . . . . .
C1T C 0.6420(2) 0.32055(6) 0.24474(19) 0.0583(6) Uani 1 1 d . . . . .
C2T C 0.6122(3) 0.29616(6) 0.1586(2) 0.0748(7) Uani 1 1 d . . . . .
H2TA H 0.679396 0.292278 0.121872 0.112 Uiso 1 1 calc R U . . .
H2TB H 0.547202 0.304268 0.105211 0.112 Uiso 1 1 calc R U . . .
H2TC H 0.590038 0.275514 0.190760 0.112 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.7919(17) . ?
K1 O3B 2.808(15) . ?
K1 O1 2.8187(12) . ?
K1 O10 2.8192(12) . ?
K1 O9 2.8223(12) . ?
K1 O2 2.8226(15) . ?
K1 O2B 2.860(14) . ?
K1 O11 2.8658(11) . ?
K1 O8 2.8668(11) . ?
K1 O5 2.9051(13) . ?
K1 O4 2.9738(11) . ?
K1 O12 3.0536(12) . ?
C1 C6 1.382(2) . ?
C1 C2 1.405(2) . ?
C1 N1 1.416(2) . ?
C2 C3 1.373(2) . ?
C2 H2 0.9500 . ?
C3 O5 1.365(2) . ?
C3 C4 1.410(2) . ?
C4 O1 1.363(2) . ?
C4 C5 1.382(2) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O1 C7 1.4336(19) . ?
C7 C8B 1.493(3) . ?
C7 C8 1.493(3) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 O2 1.443(2) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
O2 C9 1.419(3) . ?
C9 C10 1.512(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 O3 1.429(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O3 C11 1.416(2) . ?
C11 C12 1.509(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8B O2B 1.366(12) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
O2B C9B 1.419(15) . ?
C9B C10B 1.495(16) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B O3B 1.401(15) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
O3B C11B 1.537(12) . ?
C11B C12 1.509(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12 O4 1.431(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O4 C13 1.429(2) . ?
C13 C14 1.500(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O5 1.4260(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N1 C15 1.337(2) . ?
N1 H1N 0.91(2) . ?
C15 C16 1.403(2) . ?
C15 C18 1.488(2) . ?
C16 N2 1.353(2) . ?
C16 C17 1.470(2) . ?
C17 O7 1.221(2) . ?
C17 C18 1.510(3) . ?
C18 O6 1.213(2) . ?
N2 C19 1.394(2) . ?
N2 H2N 0.89(2) . ?
C19 C20 1.392(2) . ?
C19 C24 1.397(2) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(2) . ?
C21 C25 1.498(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 C26B 1.501(2) . ?
C23 C26 1.501(2) . ?
C24 H24 0.9500 . ?
C25 F3 1.329(2) . ?
C25 F1 1.335(2) . ?
C25 F2 1.345(2) . ?
C26 F6 1.324(3) . ?
C26 F4 1.335(3) . ?
C26 F5 1.340(3) . ?
C26B F5B 1.199(13) . ?
C26B F4B 1.320(16) . ?
C26B F6B 1.428(14) . ?
C27 C32 1.383(2) . ?
C27 C28 1.398(2) . ?
C27 N3 1.415(2) . ?
C28 C29 1.378(2) . ?
C28 H28 0.9500 . ?
C29 O12 1.3671(19) . ?
C29 C30 1.408(2) . ?
C30 O8 1.3687(19) . ?
C30 C31 1.379(2) . ?
C31 C32 1.395(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O8 C33 1.4325(18) . ?
C33 C34 1.498(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O9 1.427(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O9 C35 1.428(2) . ?
C35 C36 1.508(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 O10 1.422(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O10 C37 1.426(2) . ?
C37 C38 1.508(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O11 1.432(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O11 C39 1.4194(19) . ?
C39 C40 1.500(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O12 1.4339(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N3 C41 1.338(2) . ?
N3 H3N 0.90(2) . ?
C41 C42 1.404(2) . ?
C41 C44 1.494(2) . ?
C42 N4 1.358(2) . ?
C42 C43 1.467(2) . ?
C43 O14 1.223(2) . ?
C43 C44 1.508(2) . ?
C44 O13 1.212(2) . ?
N4 C45 1.399(2) . ?
N4 H4N 0.87(2) . ?
C45 C50 1.389(2) . ?
C45 C46 1.407(2) . ?
C46 C47 1.388(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 C51B 1.496(3) . ?
C47 C51 1.496(3) . ?
C48 C49 1.381(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(2) . ?
C49 C52B 1.501(3) . ?
C49 C52 1.501(3) . ?
C50 H50 0.9500 . ?
C51 F9 1.315(3) . ?
C51 F7 1.326(2) . ?
C51 F8 1.344(2) . ?
C51B F9B 1.321(16) . ?
C51B F8B 1.346(15) . ?
C51B F7B 1.397(15) . ?
C52 F12 1.335(2) . ?
C52 F11 1.337(2) . ?
C52 F10 1.339(3) . ?
C52B F10B 1.283(16) . ?
C52B F12B 1.335(17) . ?
C52B F11B 1.429(14) . ?
O1S H1O1 0.85(3) . ?
O1S H2O1 0.80(3) . ?
N1T C1T 1.132(3) . ?
C1T C2T 1.454(3) . ?
C2T H2TA 0.9800 . ?
C2T H2TB 0.9800 . ?
C2T H2TC 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
O3 K1 O1 93.83(6) . . ?
O3B K1 O1 103.5(3) . . ?
O3 K1 O10 86.30(5) . . ?
O3B K1 O10 79.5(3) . . ?
O1 K1 O10 124.98(3) . . ?
O3 K1 O9 75.94(6) . . ?
O3B K1 O9 66.5(3) . . ?
O1 K1 O9 167.80(4) . . ?
O10 K1 O9 61.85(3) . . ?
O3 K1 O2 61.62(5) . . ?
O1 K1 O2 57.86(4) . . ?
O10 K1 O2 74.88(5) . . ?
O9 K1 O2 120.36(4) . . ?
O3B K1 O2B 60.6(3) . . ?
O1 K1 O2B 55.5(3) . . ?
O10 K1 O2B 82.5(3) . . ?
O9 K1 O2B 120.2(2) . . ?
O3 K1 O11 125.55(4) . . ?
O3B K1 O11 126.0(2) . . ?
O1 K1 O11 74.96(3) . . ?
O10 K1 O11 61.47(3) . . ?
O9 K1 O11 116.32(3) . . ?
O2 K1 O11 67.87(5) . . ?
O2B K1 O11 77.7(3) . . ?
O3 K1 O8 126.95(5) . . ?
O3B K1 O8 119.8(3) . . ?
O1 K1 O8 127.19(4) . . ?
O10 K1 O8 93.19(3) . . ?
O9 K1 O8 58.01(3) . . ?
O2 K1 O8 165.46(6) . . ?
O2B K1 O8 175.6(3) . . ?
O11 K1 O8 99.31(3) . . ?
O3 K1 O5 91.91(6) . . ?
O3B K1 O5 99.1(3) . . ?
O1 K1 O5 52.01(3) . . ?
O10 K1 O5 176.43(4) . . ?
O9 K1 O5 120.70(3) . . ?
O2 K1 O5 101.55(5) . . ?
O2B K1 O5 93.9(3) . . ?
O11 K1 O5 117.50(3) . . ?
O8 K1 O5 90.36(4) . . ?
O3 K1 O4 60.82(4) . . ?
O3B K1 O4 61.2(2) . . ?
O1 K1 O4 100.62(3) . . ?
O10 K1 O4 125.87(3) . . ?
O9 K1 O4 68.73(3) . . ?
O2 K1 O4 115.72(5) . . ?
O2B K1 O4 105.5(3) . . ?
O11 K1 O4 171.99(3) . . ?
O8 K1 O4 77.90(3) . . ?
O5 K1 O4 55.39(3) . . ?
O3 K1 O12 175.70(6) . . ?
O3B K1 O12 165.9(3) . . ?
O1 K1 O12 90.34(4) . . ?
O10 K1 O12 90.47(3) . . ?
O9 K1 O12 100.04(3) . . ?
O2 K1 O12 120.20(5) . . ?
O2B K1 O12 128.3(3) . . ?
O11 K1 O12 54.71(3) . . ?
O8 K1 O12 50.36(3) . . ?
O5 K1 O12 91.47(3) . . ?
O4 K1 O12 119.37(3) . . ?
C6 C1 C2 120.67(16) . . ?
C6 C1 N1 123.98(15) . . ?
C2 C1 N1 115.35(14) . . ?
C3 C2 C1 119.32(15) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
O5 C3 C2 125.80(14) . . ?
O5 C3 C4 113.70(15) . . ?
C2 C3 C4 120.50(15) . . ?
O1 C4 C5 126.73(15) . . ?
O1 C4 C3 113.89(14) . . ?
C5 C4 C3 119.39(16) . . ?
O1 C4 K1 48.76(7) . . ?
C5 C4 K1 140.47(11) . . ?
C3 C4 K1 80.68(9) . . ?
C4 C5 C6 120.58(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.50(16) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 O1 C7 119.57(13) . . ?
C4 O1 K1 109.92(9) . . ?
C7 O1 K1 113.65(9) . . ?
O1 C7 C8B 105.29(14) . . ?
O1 C7 C8 105.29(14) . . ?
O1 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
O1 C7 H7AB 110.7 . . ?
C8 C7 H7AB 110.7 . . ?
H7A C7 H7AB 108.8 . . ?
O2 C8 C7 107.23(15) . . ?
O2 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O2 C8 H8AB 110.3 . . ?
C7 C8 H8AB 110.3 . . ?
H8A C8 H8AB 108.5 . . ?
C9 O2 C8 114.78(17) . . ?
C9 O2 K1 109.50(11) . . ?
C8 O2 K1 119.23(12) . . ?
O2 C9 C10 112.57(19) . . ?
O2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
O2 C9 H9AB 109.1 . . ?
C10 C9 H9AB 109.1 . . ?
H9A C9 H9AB 107.8 . . ?
O3 C10 C9 109.45(16) . . ?
O3 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
O3 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C11 O3 C10 111.26(16) . . ?
C11 O3 K1 119.57(12) . . ?
C10 O3 K1 117.43(13) . . ?
O3 C11 C12 111.03(15) . . ?
O3 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O3 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O2B C8B C7 115.3(6) . . ?
O2B C8B H8B1 108.4 . . ?
C7 C8B H8B1 108.4 . . ?
O2B C8B H8B2 108.4 . . ?
C7 C8B H8B2 108.4 . . ?
H8B1 C8B H8B2 107.5 . . ?
C8B O2B C9B 116.2(11) . . ?
C8B O2B K1 120.6(7) . . ?
C9B O2B K1 116.7(9) . . ?
O2B C9B C10B 110.0(13) . . ?
O2B C9B H9B1 109.7 . . ?
C10B C9B H9B1 109.7 . . ?
O2B C9B H9B2 109.7 . . ?
C10B C9B H9B2 109.7 . . ?
H9B1 C9B H9B2 108.2 . . ?
O3B C10B C9B 113.8(13) . . ?
O3B C10B H10C 108.8 . . ?
C9B C10B H10C 108.8 . . ?
O3B C10B H10D 108.8 . . ?
C9B C10B H10D 108.8 . . ?
H10C C10B H10D 107.7 . . ?
C10B O3B C11B 116.7(12) . . ?
C10B O3B K1 110.8(10) . . ?
C11B O3B K1 113.6(7) . . ?
C12 C11B O3B 100.4(5) . . ?
C12 C11B H11C 111.7 . . ?
O3B C11B H11C 111.7 . . ?
C12 C11B H11D 111.7 . . ?
O3B C11B H11D 111.7 . . ?
H11C C11B H11D 109.5 . . ?
O4 C12 C11 113.56(13) . . ?
O4 C12 C11B 113.56(13) . . ?
O4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
O4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 O4 C12 113.10(12) . . ?
C13 O4 K1 118.60(9) . . ?
C12 O4 K1 106.32(9) . . ?
O4 C13 C14 108.38(13) . . ?
O4 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O4 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O5 C14 C13 105.84(14) . . ?
O5 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
O5 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C3 O5 C14 119.46(13) . . ?
C3 O5 K1 108.35(9) . . ?
C14 O5 K1 119.11(9) . . ?
C15 N1 C1 129.26(14) . . ?
C15 N1 H1N 115.9(14) . . ?
C1 N1 H1N 113.6(14) . . ?
N1 C15 C16 129.37(15) . . ?
N1 C15 C18 138.99(16) . . ?
C16 C15 C18 91.57(13) . . ?
N2 C16 C15 127.94(15) . . ?
N2 C16 C17 139.27(16) . . ?
C15 C16 C17 92.56(14) . . ?
O7 C17 C16 137.24(17) . . ?
O7 C17 C18 134.48(16) . . ?
C16 C17 C18 88.16(13) . . ?
O6 C18 C15 137.31(17) . . ?
O6 C18 C17 134.84(16) . . ?
C15 C18 C17 87.70(13) . . ?
C16 N2 C19 129.18(15) . . ?
C16 N2 H2N 115.4(13) . . ?
C19 N2 H2N 115.4(13) . . ?
C20 C19 N2 123.14(15) . . ?
C20 C19 C24 119.75(16) . . ?
N2 C19 C24 117.11(15) . . ?
C21 C20 C19 119.22(15) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 121.81(16) . . ?
C20 C21 C25 118.27(15) . . ?
C22 C21 C25 119.90(17) . . ?
C23 C22 C21 118.09(17) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C24 C23 C22 121.27(16) . . ?
C24 C23 C26B 118.25(17) . . ?
C22 C23 C26B 120.49(17) . . ?
C24 C23 C26 118.25(17) . . ?
C22 C23 C26 120.49(17) . . ?
C23 C24 C19 119.85(16) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
F3 C25 F1 107.30(17) . . ?
F3 C25 F2 106.38(15) . . ?
F1 C25 F2 105.96(15) . . ?
F3 C25 C21 112.70(15) . . ?
F1 C25 C21 112.87(15) . . ?
F2 C25 C21 111.18(16) . . ?
F6 C26 F4 106.9(2) . . ?
F6 C26 F5 105.7(2) . . ?
F4 C26 F5 107.1(2) . . ?
F6 C26 C23 112.18(17) . . ?
F4 C26 C23 111.68(19) . . ?
F5 C26 C23 112.90(18) . . ?
F5B C26B F4B 115.9(15) . . ?
F5B C26B F6B 105.7(11) . . ?
F4B C26B F6B 99.8(13) . . ?
F5B C26B C23 117.6(8) . . ?
F4B C26B C23 111.0(15) . . ?
F6B C26B C23 104.4(9) . . ?
C32 C27 C28 120.55(14) . . ?
C32 C27 N3 117.84(14) . . ?
C28 C27 N3 121.61(14) . . ?
C29 C28 C27 118.88(14) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
O12 C29 C28 124.84(13) . . ?
O12 C29 C30 114.14(13) . . ?
C28 C29 C30 121.02(14) . . ?
O8 C30 C31 126.53(14) . . ?
O8 C30 C29 114.04(13) . . ?
C31 C30 C29 119.43(14) . . ?
O8 C30 K1 50.65(7) . . ?
C31 C30 K1 136.27(10) . . ?
C29 C30 K1 82.29(9) . . ?
C30 C31 C32 119.90(14) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.19(15) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C30 O8 C33 119.52(12) . . ?
C30 O8 K1 107.69(8) . . ?
C33 O8 K1 111.14(9) . . ?
O8 C33 C34 105.51(13) . . ?
O8 C33 H33A 110.6 . . ?
C34 C33 H33A 110.6 . . ?
O8 C33 H33B 110.6 . . ?
C34 C33 H33B 110.6 . . ?
H33A C33 H33B 108.8 . . ?
O9 C34 C33 108.31(13) . . ?
O9 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O9 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
C34 O9 C35 113.54(13) . . ?
C34 O9 K1 119.42(9) . . ?
C35 O9 K1 109.53(9) . . ?
O9 C35 C36 112.18(13) . . ?
O9 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O9 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O10 C36 C35 109.32(14) . . ?
O10 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
O10 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C36 O10 C37 111.59(13) . . ?
C36 O10 K1 115.43(9) . . ?
C37 O10 K1 116.23(9) . . ?
O10 C37 C38 109.50(13) . . ?
O10 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
O10 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O11 C38 C37 111.50(13) . . ?
O11 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
O11 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 O11 C38 113.11(12) . . ?
C39 O11 K1 125.13(9) . . ?
C38 O11 K1 107.83(9) . . ?
O11 C39 C40 108.46(12) . . ?
O11 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O11 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
O12 C40 C39 105.54(12) . . ?
O12 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O12 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C29 O12 C40 118.60(12) . . ?
C29 O12 K1 103.37(8) . . ?
C40 O12 K1 111.07(9) . . ?
C41 N3 C27 129.26(14) . . ?
C41 N3 H3N 114.6(13) . . ?
C27 N3 H3N 116.1(13) . . ?
N3 C41 C42 129.39(15) . . ?
N3 C41 C44 139.30(15) . . ?
C42 C41 C44 91.31(13) . . ?
N4 C42 C41 128.47(15) . . ?
N4 C42 C43 138.86(15) . . ?
C41 C42 C43 92.68(13) . . ?
O14 C43 C42 137.79(16) . . ?
O14 C43 C44 133.83(15) . . ?
C42 C43 C44 88.38(12) . . ?
O13 C44 C41 138.07(15) . . ?
O13 C44 C43 134.31(15) . . ?
C41 C44 C43 87.61(12) . . ?
C42 N4 C45 128.26(15) . . ?
C42 N4 H4N 115.2(14) . . ?
C45 N4 H4N 116.5(14) . . ?
C50 C45 N4 123.53(15) . . ?
C50 C45 C46 119.77(16) . . ?
N4 C45 C46 116.69(15) . . ?
C47 C46 C45 119.44(17) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 121.11(17) . . ?
C46 C47 C51B 120.02(18) . . ?
C48 C47 C51B 118.73(17) . . ?
C46 C47 C51 120.02(18) . . ?
C48 C47 C51 118.73(17) . . ?
C49 C48 C47 118.74(17) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 121.62(17) . . ?
C48 C49 C52B 120.31(17) . . ?
C50 C49 C52B 118.06(17) . . ?
C48 C49 C52 120.31(17) . . ?
C50 C49 C52 118.06(17) . . ?
C45 C50 C49 119.27(16) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
F9 C51 F7 108.70(19) . . ?
F9 C51 F8 106.00(17) . . ?
F7 C51 F8 105.10(17) . . ?
F9 C51 C47 113.32(16) . . ?
F7 C51 C47 111.21(16) . . ?
F8 C51 C47 112.05(17) . . ?
F9B C51B F8B 97.5(15) . . ?
F9B C51B F7B 101.9(15) . . ?
F8B C51B F7B 98.2(13) . . ?
F9B C51B C47 120.9(13) . . ?
F8B C51B C47 120.9(10) . . ?
F7B C51B C47 113.5(10) . . ?
F12 C52 F11 107.4(2) . . ?
F12 C52 F10 106.8(2) . . ?
F11 C52 F10 105.1(2) . . ?
F12 C52 C49 112.7(2) . . ?
F11 C52 C49 112.16(18) . . ?
F10 C52 C49 112.15(18) . . ?
F10B C52B F12B 112.1(14) . . ?
F10B C52B F11B 106.8(12) . . ?
F12B C52B F11B 103.6(12) . . ?
F10B C52B C49 120.6(16) . . ?
F12B C52B C49 111(2) . . ?
F11B C52B C49 100.9(8) . . ?
H1O1 O1S H2O1 106(2) . . ?
N1T C1T C2T 178.6(3) . . ?
C1T C2T H2TA 109.5 . . ?
C1T C2T H2TB 109.5 . . ?
H2TA C2T H2TB 109.5 . . ?
C1T C2T H2TC 109.5 . . ?
H2TA C2T H2TC 109.5 . . ?
H2TB C2T H2TC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.6(2) . . . . ?
N1 C1 C2 C3 -178.02(14) . . . . ?
C1 C2 C3 O5 -179.85(15) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
O5 C3 C4 O1 -1.8(2) . . . . ?
C2 C3 C4 O1 178.20(15) . . . . ?
O5 C3 C4 C5 178.30(15) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
O5 C3 C4 K1 34.73(12) . . . . ?
C2 C3 C4 K1 -145.25(15) . . . . ?
O1 C4 C5 C6 -178.35(16) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
K1 C4 C5 C6 114.49(18) . . . . ?
C2 C1 C6 C5 -1.8(2) . . . . ?
N1 C1 C6 C5 177.82(15) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C5 C4 O1 C7 5.4(2) . . . . ?
C3 C4 O1 C7 -174.48(14) . . . . ?
K1 C4 O1 C7 134.11(17) . . . . ?
C5 C4 O1 K1 -128.73(15) . . . . ?
C3 C4 O1 K1 51.41(15) . . . . ?
C4 O1 C7 C8B 165.25(15) . . . . ?
K1 O1 C7 C8B -62.22(15) . . . . ?
C4 O1 C7 C8 165.25(15) . . . . ?
K1 O1 C7 C8 -62.22(15) . . . . ?
O1 C7 C8 O2 64.39(19) . . . . ?
C7 C8 O2 C9 -171.20(17) . . . . ?
C7 C8 O2 K1 -38.4(2) . . . . ?
C8 O2 C9 C10 81.4(2) . . . . ?
K1 O2 C9 C10 -55.8(2) . . . . ?
O2 C9 C10 O3 61.6(3) . . . . ?
C9 C10 O3 C11 -176.8(2) . . . . ?
C9 C10 O3 K1 -33.8(2) . . . . ?
C10 O3 C11 C12 175.36(18) . . . . ?
K1 O3 C11 C12 33.3(2) . . . . ?
O1 C7 C8B O2B 43.4(8) . . . . ?
C7 C8B O2B C9B -156.8(11) . . . . ?
C7 C8B O2B K1 -5.9(11) . . . . ?
C8B O2B C9B C10B -177.8(13) . . . . ?
K1 O2B C9B C10B 30.2(18) . . . . ?
O2B C9B C10B O3B -60(2) . . . . ?
C9B C10B O3B C11B -75.2(19) . . . . ?
C9B C10B O3B K1 56.9(17) . . . . ?
C10B O3B C11B C12 -172.1(11) . . . . ?
K1 O3B C11B C12 57.2(6) . . . . ?
O3 C11 C12 O4 -62.0(2) . . . . ?
O3B C11B C12 O4 -77.3(6) . . . . ?
C11 C12 O4 C13 -77.43(17) . . . . ?
C11B C12 O4 C13 -77.43(17) . . . . ?
C11 C12 O4 K1 54.42(15) . . . . ?
C11B C12 O4 K1 54.42(15) . . . . ?
C12 O4 C13 C14 168.93(13) . . . . ?
K1 O4 C13 C14 43.44(15) . . . . ?
O4 C13 C14 O5 -62.41(16) . . . . ?
C2 C3 O5 C14 -6.9(2) . . . . ?
C4 C3 O5 C14 173.16(14) . . . . ?
C2 C3 O5 K1 134.04(14) . . . . ?
C4 C3 O5 K1 -45.94(15) . . . . ?
C13 C14 O5 C3 -167.52(14) . . . . ?
C13 C14 O5 K1 55.73(15) . . . . ?
C6 C1 N1 C15 -18.9(3) . . . . ?
C2 C1 N1 C15 160.73(15) . . . . ?
C1 N1 C15 C16 -166.46(16) . . . . ?
C1 N1 C15 C18 9.6(3) . . . . ?
N1 C15 C16 N2 1.4(3) . . . . ?
C18 C15 C16 N2 -175.98(16) . . . . ?
N1 C15 C16 C17 176.80(17) . . . . ?
C18 C15 C16 C17 -0.59(13) . . . . ?
N2 C16 C17 O7 -1.0(4) . . . . ?
C15 C16 C17 O7 -175.5(2) . . . . ?
N2 C16 C17 C18 175.0(2) . . . . ?
C15 C16 C17 C18 0.58(13) . . . . ?
N1 C15 C18 O6 -0.6(4) . . . . ?
C16 C15 C18 O6 176.3(2) . . . . ?
N1 C15 C18 C17 -176.4(2) . . . . ?
C16 C15 C18 C17 0.57(13) . . . . ?
O7 C17 C18 O6 -0.2(4) . . . . ?
C16 C17 C18 O6 -176.5(2) . . . . ?
O7 C17 C18 C15 175.7(2) . . . . ?
C16 C17 C18 C15 -0.55(12) . . . . ?
C15 C16 N2 C19 -179.33(16) . . . . ?
C17 C16 N2 C19 7.7(3) . . . . ?
C16 N2 C19 C20 0.7(3) . . . . ?
C16 N2 C19 C24 179.61(16) . . . . ?
N2 C19 C20 C21 178.71(15) . . . . ?
C24 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C19 C20 C21 C25 177.50(15) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C25 C21 C22 C23 -177.64(16) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C21 C22 C23 C26B -179.95(16) . . . . ?
C21 C22 C23 C26 -179.95(16) . . . . ?
C22 C23 C24 C19 -1.4(3) . . . . ?
C26B C23 C24 C19 179.12(16) . . . . ?
C26 C23 C24 C19 179.12(16) . . . . ?
C20 C19 C24 C23 1.2(2) . . . . ?
N2 C19 C24 C23 -177.79(15) . . . . ?
C20 C21 C25 F3 30.0(2) . . . . ?
C22 C21 C25 F3 -151.85(17) . . . . ?
C20 C21 C25 F1 151.74(16) . . . . ?
C22 C21 C25 F1 -30.1(2) . . . . ?
C20 C21 C25 F2 -89.36(19) . . . . ?
C22 C21 C25 F2 88.8(2) . . . . ?
C24 C23 C26 F6 76.1(3) . . . . ?
C22 C23 C26 F6 -103.4(3) . . . . ?
C24 C23 C26 F4 -43.9(3) . . . . ?
C22 C23 C26 F4 136.6(3) . . . . ?
C24 C23 C26 F5 -164.6(2) . . . . ?
C22 C23 C26 F5 15.9(3) . . . . ?
C24 C23 C26B F5B 160.7(14) . . . . ?
C22 C23 C26B F5B -18.9(14) . . . . ?
C24 C23 C26B F4B -62.6(12) . . . . ?
C22 C23 C26B F4B 117.8(12) . . . . ?
C24 C23 C26B F6B 44.0(10) . . . . ?
C22 C23 C26B F6B -135.5(10) . . . . ?
C32 C27 C28 C29 1.0(2) . . . . ?
N3 C27 C28 C29 -179.59(14) . . . . ?
C27 C28 C29 O12 179.61(14) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
O12 C29 C30 O8 -0.67(19) . . . . ?
C28 C29 C30 O8 178.85(14) . . . . ?
O12 C29 C30 C31 179.31(13) . . . . ?
C28 C29 C30 C31 -1.2(2) . . . . ?
O12 C29 C30 K1 39.77(11) . . . . ?
C28 C29 C30 K1 -140.71(14) . . . . ?
O8 C30 C31 C32 -178.98(15) . . . . ?
C29 C30 C31 C32 1.0(2) . . . . ?
K1 C30 C31 C32 112.56(16) . . . . ?
C28 C27 C32 C31 -1.2(2) . . . . ?
N3 C27 C32 C31 179.43(14) . . . . ?
C30 C31 C32 C27 0.1(2) . . . . ?
C31 C30 O8 C33 4.3(2) . . . . ?
C29 C30 O8 C33 -175.77(13) . . . . ?
K1 C30 O8 C33 128.00(14) . . . . ?
C31 C30 O8 K1 -123.75(14) . . . . ?
C29 C30 O8 K1 56.23(14) . . . . ?
C30 O8 C33 C34 170.52(13) . . . . ?
K1 O8 C33 C34 -63.08(13) . . . . ?
O8 C33 C34 O9 65.42(16) . . . . ?
C33 C34 O9 C35 -168.18(13) . . . . ?
C33 C34 O9 K1 -36.55(15) . . . . ?
C34 O9 C35 C36 81.30(17) . . . . ?
K1 O9 C35 C36 -55.00(15) . . . . ?
O9 C35 C36 O10 65.35(18) . . . . ?
C35 C36 O10 C37 -174.83(14) . . . . ?
C35 C36 O10 K1 -39.24(16) . . . . ?
C36 O10 C37 C38 172.52(14) . . . . ?
K1 O10 C37 C38 37.31(16) . . . . ?
O10 C37 C38 O11 -66.42(18) . . . . ?
C37 C38 O11 C39 -84.73(16) . . . . ?
C37 C38 O11 K1 57.87(14) . . . . ?
C38 O11 C39 C40 168.79(12) . . . . ?
K1 O11 C39 C40 33.79(16) . . . . ?
O11 C39 C40 O12 -62.13(15) . . . . ?
C28 C29 O12 C40 8.2(2) . . . . ?
C30 C29 O12 C40 -172.32(13) . . . . ?
C28 C29 O12 K1 131.59(14) . . . . ?
C30 C29 O12 K1 -48.92(13) . . . . ?
C39 C40 O12 C29 -178.81(13) . . . . ?
C39 C40 O12 K1 61.69(13) . . . . ?
C32 C27 N3 C41 177.59(15) . . . . ?
C28 C27 N3 C41 -1.8(2) . . . . ?
C27 N3 C41 C42 -177.02(15) . . . . ?
C27 N3 C41 C44 2.5(3) . . . . ?
N3 C41 C42 N4 0.9(3) . . . . ?
C44 C41 C42 N4 -178.73(16) . . . . ?
N3 C41 C42 C43 -179.10(16) . . . . ?
C44 C41 C42 C43 1.22(12) . . . . ?
N4 C42 C43 O14 -1.7(4) . . . . ?
C41 C42 C43 O14 178.4(2) . . . . ?
N4 C42 C43 C44 178.73(19) . . . . ?
C41 C42 C43 C44 -1.21(12) . . . . ?
N3 C41 C44 O13 -1.8(4) . . . . ?
C42 C41 C44 O13 177.8(2) . . . . ?
N3 C41 C44 C43 179.20(19) . . . . ?
C42 C41 C44 C43 -1.19(12) . . . . ?
O14 C43 C44 O13 2.5(3) . . . . ?
C42 C43 C44 O13 -177.93(19) . . . . ?
O14 C43 C44 C41 -178.47(19) . . . . ?
C42 C43 C44 C41 1.14(11) . . . . ?
C41 C42 N4 C45 177.41(15) . . . . ?
C43 C42 N4 C45 -2.5(3) . . . . ?
C42 N4 C45 C50 -6.7(3) . . . . ?
C42 N4 C45 C46 173.07(15) . . . . ?
C50 C45 C46 C47 2.4(2) . . . . ?
N4 C45 C46 C47 -177.32(14) . . . . ?
C45 C46 C47 C48 -0.8(2) . . . . ?
C45 C46 C47 C51B 174.89(15) . . . . ?
C45 C46 C47 C51 174.89(15) . . . . ?
C46 C47 C48 C49 -0.9(3) . . . . ?
C51B C47 C48 C49 -176.65(16) . . . . ?
C51 C47 C48 C49 -176.65(16) . . . . ?
C47 C48 C49 C50 1.0(3) . . . . ?
C47 C48 C49 C52B 179.82(17) . . . . ?
C47 C48 C49 C52 179.82(17) . . . . ?
N4 C45 C50 C49 177.43(15) . . . . ?
C46 C45 C50 C49 -2.3(2) . . . . ?
C48 C49 C50 C45 0.6(3) . . . . ?
C52B C49 C50 C45 -178.25(16) . . . . ?
C52 C49 C50 C45 -178.25(16) . . . . ?
C46 C47 C51 F9 20.0(3) . . . . ?
C48 C47 C51 F9 -164.17(18) . . . . ?
C46 C47 C51 F7 -102.8(2) . . . . ?
C48 C47 C51 F7 73.0(2) . . . . ?
C46 C47 C51 F8 139.90(18) . . . . ?
C48 C47 C51 F8 -44.3(2) . . . . ?
C46 C47 C51B F9B -144.7(17) . . . . ?
C48 C47 C51B F9B 31.2(17) . . . . ?
C46 C47 C51B F8B 92.9(14) . . . . ?
C48 C47 C51B F8B -91.3(14) . . . . ?
C46 C47 C51B F7B -23.2(13) . . . . ?
C48 C47 C51B F7B 152.6(13) . . . . ?
C48 C49 C52 F12 5.5(3) . . . . ?
C50 C49 C52 F12 -175.7(2) . . . . ?
C48 C49 C52 F11 -116.0(3) . . . . ?
C50 C49 C52 F11 62.9(3) . . . . ?
C48 C49 C52 F10 126.0(2) . . . . ?
C50 C49 C52 F10 -55.1(2) . . . . ?
C48 C49 C52B F10B 155.5(18) . . . . ?
C50 C49 C52B F10B -25.6(18) . . . . ?
C48 C49 C52B F12B 21.9(14) . . . . ?
C50 C49 C52B F12B -159.3(14) . . . . ?
C48 C49 C52B F11B -87.4(11) . . . . ?
C50 C49 C52B F11B 91.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1N Cl1 0.91(2) 2.26(2) 3.1581(15) 172(2) . yes
N2 H2N Cl1 0.89(2) 2.21(2) 3.1044(15) 175.1(19) . yes
N3 H3N O1S 0.90(2) 2.03(2) 2.918(2) 169.1(18) . yes
N4 H4N O1S 0.87(2) 1.98(2) 2.845(2) 172(2) . yes
O1S H1O1 Cl1 0.85(3) 2.24(3) 3.0460(17) 158(2) . yes
O1S H2O1 N1T 0.80(3) 2.05(3) 2.845(3) 169(3) . yes

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.11
-1 1 1 0.069
-1 1 -1 0.116
-1 -2 1 0.066
0 1 0 0.023
0 -1 0 0.01
0 -1 2 0.114
0 1 -1 0.115
1 -1 1 0.095
1 0 0 0.073
1 1 -1 0.052

####################################################################### 
# 
# 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_K2SO4
_database_code_depnum_ccdc_archive 'CCDC 2492306'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Department of Chemistry, University of Florida
United States of America
;
_audit_update_record             
;
2025-09-29 deposited with the CCDC.	2026-03-04 downloaded from the CCDC.
;

_vrf_PLAT910_1_K2SO4             
;
PROBLEM:  Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.86 Note  
RESPONSE: These reflections are shielded by the beamstop.
;

# end Validation Reply Form

_audit_creation_method           
;FinalCif 2024.9-1 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_diffrn_ambient_temperature_esd  0.5
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            SQP5_TBA2SO4
_chemical_formula_sum            'C115.05 H112.57 F24 K2 N13.52 O32 S'
_chemical_formula_moiety         ?
_chemical_formula_weight         2762.96
_chemical_melting_point          ?
_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                   20.0763(19)
_cell_length_b                   20.094(2)
_cell_length_c                   32.699(3)
_cell_angle_alpha                87.699(4)
_cell_angle_beta                 87.562(3)
_cell_angle_gamma                74.488(3)
_cell_volume                     12693(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9729
_cell_measurement_theta_min      2.8719
_cell_measurement_theta_max      26.7471
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             5694
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8829
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      130(1)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_probe          ?
_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;[mo_SQP5_TBA2SO4_01_####.sfrm, Phi run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   0.000 deg phi= 360.000 deg omega= 360.000 deg chi=  54.740 
deg, width=   0.500, images= 720, first=   1, secs/image=   5.000, secs/degree=
  10.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_02_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi=  20.000 deg omega= 355.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_03_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 140.000 deg omega= 355.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_04_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 260.000 deg omega= 355.217 deg chi= -54.740 
deg, width=   0.500, images= 290, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_05_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 360.000 deg omega= 256.843 deg chi=  54.740 
deg, width=   0.500, images= 268, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_06_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 120.000 deg omega= 256.843 deg chi=  54.740 
deg, width=   0.500, images= 268, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
[mo_SQP5_TBA2SO4_07_####.sfrm, Omega run, Counterclockwise Eulerian angles: dx= 
60.00 mm theta=   6.500 deg phi= 240.000 deg omega= 256.843 deg chi=  54.740 
deg, width=   0.500, images= 268, first=   1, secs/image=  41.000, secs/degree=
  82.000, wavelength= 0.71076, kilovolts=  50.000, milliamps=  30.000, 
temperature=   130.0]
;
_diffrn_measurement_bruker_total_exposure_time 72234.0
_diffrn_reflns_number            243001
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_theta_min         2.858
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_bruker_av_norm_I  1012.552
_diffrn_reflns_bruker_number_gt  302790
_reflns_number_total             44708
_reflns_number_gt                39063
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick G. M., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick G. M., 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          'Refined as a 2-component inversion twin.,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)+(0.0514P)²+9.6984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         44708
_refine_ls_number_parameters     3678
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00139(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 60.00142 0.0 359.9999 359.9998 54.74004 0.5 720 5.0 0.71076 50.0 30.0
130.01
Omega 60.00044000000001 6.5 355.2171 20.00004 -54.74009999999999 0.5 290 41.0
0.71076 50.0 30.0 129.99999999999997
Omega 60.00044000000001 6.5 355.2171 140.0 -54.74009999999999 0.5 290 41.0
0.71076 50.0 30.0 129.99999999999997
Omega 60.00044000000001 6.5 355.2171 260.0 -54.74009999999999 0.5 290 41.0
0.71076 50.0 30.0 129.99999999999997
Omega 60.00044000000001 6.5 256.8429 359.9998 54.74004 0.5 268 41.0 0.71076
50.0 30.0 130.01999999999998
Omega 60.00044000000001 6.5 256.8429 119.9998 54.74004 0.5 268 41.0 0.71076
50.0 30.0 129.99999999999997
Omega 60.00044000000001 6.5 256.8429 239.9998 54.74004 0.5 268 41.0 0.71076
50.0 30.0 129.99999999999997

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
S1AB S 0.50163(4) 0.49495(4) 0.24851(2) 0.02216(15) Uani 1 1 d . . . . .
O1AB O 0.51887(12) 0.44417(11) 0.21529(6) 0.0286(5) Uani 1 1 d . . . . .
O2AB O 0.51126(11) 0.56130(11) 0.23305(6) 0.0278(5) Uani 1 1 d . . . . .
O3AB O 0.54788(11) 0.46825(11) 0.28254(7) 0.0284(5) Uani 1 1 d . . . . .
O4AB O 0.42858(11) 0.50474(10) 0.26278(6) 0.0257(5) Uani 1 1 d . . . . .
K1A K 0.15452(4) 0.53337(4) 0.08863(2) 0.02886(15) Uani 1 1 d . . . . .
N1A N 0.52672(14) 0.43226(13) 0.12888(9) 0.0252(6) Uani 1 1 d . . . . .
H1NA H 0.5194(15) 0.4354(15) 0.1522(10) 0.010(8) Uiso 1 1 d . . . . .
O1A O 0.27884(12) 0.45193(13) 0.05344(7) 0.0368(6) Uani 1 1 d . . . . .
C1A C 0.46631(16) 0.43797(15) 0.10635(9) 0.0239(6) Uani 1 1 d . . . . .
C2A C 0.40460(16) 0.44565(15) 0.12994(9) 0.0254(7) Uani 1 1 d . . . . .
H2A H 0.404920 0.447691 0.158908 0.030 Uiso 1 1 calc R U . . .
O2A O 0.15223(12) 0.45145(11) 0.02252(7) 0.0333(5) Uani 1 1 d . . . . .
N2A N 0.65705(14) 0.40081(14) 0.18049(8) 0.0266(6) Uani 1 1 d . . . . .
H2NA H 0.618(2) 0.417(2) 0.1958(13) 0.048(12) Uiso 1 1 d . . . . .
C3A C 0.34383(16) 0.45018(16) 0.11078(10) 0.0261(7) Uani 1 1 d . . . . .
N3A N 0.43689(13) 0.59729(13) 0.15644(8) 0.0233(5) Uani 1 1 d . . . . .
H3NA H 0.453(2) 0.5859(19) 0.1822(12) 0.037(10) Uiso 1 1 d . . . . .
O3A O 0.08553(14) 0.42789(13) 0.09814(8) 0.0427(6) Uani 1 1 d . . . . .
C4A C 0.34340(17) 0.44721(17) 0.06770(10) 0.0296(7) Uani 1 1 d . . . . .
N4A N 0.59436(15) 0.57151(14) 0.16429(9) 0.0273(6) Uani 1 1 d . . . . .
H4NA H 0.570(2) 0.567(2) 0.1852(14) 0.051(13) Uiso 1 1 d . . . . .
O4A O 0.15384(12) 0.45702(12) 0.16809(7) 0.0366(5) Uani 1 1 d . . . . .
C5A C 0.40400(18) 0.44079(19) 0.04515(10) 0.0349(8) Uani 1 1 d . . . . .
H5A H 0.403510 0.440042 0.016134 0.042 Uiso 1 1 calc R U . . .
O5A O 0.27978(11) 0.45936(12) 0.13060(7) 0.0322(5) Uani 1 1 d . . . . .
C6A C 0.46644(17) 0.43534(18) 0.06421(10) 0.0324(7) Uani 1 1 d . . . . .
H6A H 0.508251 0.429912 0.048396 0.039 Uiso 1 1 calc R U . . .
O6A O 0.62664(14) 0.40296(19) 0.04114(8) 0.0625(9) Uani 1 1 d . . . . .
C7A C 0.27453(18) 0.4291(2) 0.01247(10) 0.0357(8) Uani 1 1 d . . . . .
H7AA H 0.317465 0.393772 0.004665 0.043 Uiso 1 1 calc R U . . .
H7AB H 0.268034 0.468483 -0.007476 0.043 Uiso 1 1 calc R U . . .
O7A O 0.76194(13) 0.36104(17) 0.09515(8) 0.0519(7) Uani 1 1 d . . . . .
C8A C 0.21377(18) 0.39905(18) 0.01293(11) 0.0357(8) Uani 1 1 d . . . . .
H8AA H 0.210197 0.380354 -0.014206 0.043 Uiso 1 1 calc R U . . .
H8AB H 0.219963 0.360728 0.033612 0.043 Uiso 1 1 calc R U . . .
O8A O 0.15177(11) 0.64439(11) 0.14533(6) 0.0276(5) Uani 1 1 d . . . . .
C9A C 0.09054(19) 0.4291(2) 0.02535(11) 0.0403(9) Uani 1 1 d . . . . .
H9AA H 0.089195 0.401102 0.001311 0.048 Uiso 1 1 calc R U . . .
H9AB H 0.050184 0.470117 0.024347 0.048 Uiso 1 1 calc R U . . .
O9A O 0.03394(12) 0.59872(12) 0.13948(7) 0.0331(5) Uani 1 1 d . . . . .
C10A C 0.0843(2) 0.3871(2) 0.06361(12) 0.0461(9) Uani 1 1 d . . . . .
H10A H 0.040490 0.373344 0.064030 0.055 Uiso 1 1 calc R U . . .
H10B H 0.123169 0.344712 0.064482 0.055 Uiso 1 1 calc R U . . .
F10A F 0.84207(12) 0.58086(13) 0.08464(7) 0.0519(6) Uani 1 1 d . . . . .
O10A O 0.03667(12) 0.62163(12) 0.05154(7) 0.0361(5) Uani 1 1 d . . . . .
C11A C 0.0855(2) 0.3895(2) 0.13542(12) 0.0462(9) Uani 1 1 d . . . . .
H11A H 0.124773 0.347356 0.135063 0.055 Uiso 1 1 calc R U . . .
H11B H 0.042088 0.375151 0.138863 0.055 Uiso 1 1 calc R U . . .
F11A F 0.80406(11) 0.49522(13) 0.06940(6) 0.0506(6) Uani 1 1 d . . . . .
O11A O 0.17239(12) 0.59982(11) 0.01255(7) 0.0304(5) Uani 1 1 d . . . . .
C12A C 0.09194(19) 0.4336(2) 0.17043(11) 0.0423(9) Uani 1 1 d . . . . .
H12A H 0.051309 0.474447 0.171066 0.051 Uiso 1 1 calc R U . . .
H12B H 0.091043 0.406867 0.196436 0.051 Uiso 1 1 calc R U . . .
F12A F 0.89165(11) 0.48004(13) 0.10759(7) 0.0566(6) Uani 1 1 d . . . . .
O12A O 0.22646(11) 0.64057(11) 0.07945(6) 0.0274(5) Uani 1 1 d . . . . .
C13A C 0.21499(19) 0.40395(19) 0.17506(12) 0.0404(9) Uani 1 1 d . . . . .
H13A H 0.220400 0.367691 0.154615 0.049 Uiso 1 1 calc R U . . .
H13B H 0.212276 0.382564 0.202673 0.049 Uiso 1 1 calc R U . . .
O13A O 0.45193(12) 0.62976(13) 0.05370(7) 0.0348(5) Uani 1 1 d . . . . .
C14A C 0.27614(18) 0.43429(19) 0.17168(10) 0.0354(8) Uani 1 1 d . . . . .
H14A H 0.269863 0.472441 0.190935 0.042 Uiso 1 1 calc R U . . .
H14B H 0.319179 0.398545 0.178244 0.042 Uiso 1 1 calc R U . . .
O14A O 0.61544(13) 0.60967(14) 0.06345(8) 0.0425(6) Uani 1 1 d . . . . .
C15A C 0.59338(16) 0.41482(16) 0.11640(9) 0.0258(7) Uani 1 1 d . . . . .
C16A C 0.65294(17) 0.39925(16) 0.13956(9) 0.0279(7) Uani 1 1 d . . . . .
C17A C 0.69959(18) 0.3819(2) 0.10340(10) 0.0378(8) Uani 1 1 d . . . . .
C18A C 0.63642(19) 0.4008(2) 0.07741(11) 0.0407(9) Uani 1 1 d . . . . .
C19A C 0.71637(17) 0.38368(17) 0.20383(10) 0.0294(7) Uani 1 1 d . . . . .
C20A C 0.70658(17) 0.38679(19) 0.24626(10) 0.0329(7) Uani 1 1 d . . . . .
H20A H 0.661215 0.400568 0.258213 0.040 Uiso 1 1 calc R U . A 1
C21A C 0.76409(19) 0.3695(2) 0.27104(11) 0.0448(9) Uani 0.5 1 d D . P B 1
C25A C 0.7539(4) 0.3601(6) 0.3164(2) 0.035(2) Uani 0.5 1 d D U P B 1
F1A F 0.6980(2) 0.4121(4) 0.32949(12) 0.0401(11) Uani 0.5 1 d D . P B 1
F2A F 0.7440(3) 0.3014(4) 0.32916(17) 0.0637(16) Uani 0.5 1 d D U P B 1
F3A F 0.8054(2) 0.3870(4) 0.33481(15) 0.0385(12) Uani 0.5 1 d D . P B 1
C21E C 0.76409(19) 0.3695(2) 0.27104(11) 0.0448(9) Uani 0.4 1 d D . P B 2
C25E C 0.7474(6) 0.3861(7) 0.3165(3) 0.044(4) Uiso 0.4 1 d D U P B 2
F1E F 0.7056(4) 0.4446(4) 0.3260(3) 0.064(3) Uiso 0.4 1 d D . P B 2
F2E F 0.7239(5) 0.3318(5) 0.3326(2) 0.059(2) Uiso 0.4 1 d D . P B 2
F3E F 0.8100(4) 0.3589(4) 0.3367(2) 0.036(2) Uiso 0.4 1 d D . P B 2
C21I C 0.76409(19) 0.3695(2) 0.27104(11) 0.0448(9) Uani 0.1 1 d D . P B 3
C25I C 0.7605(13) 0.3791(15) 0.3167(5) 0.046(9) Uiso 0.1 1 d D U P B 3
F1I F 0.6998(12) 0.3759(19) 0.3333(8) 0.056(3) Uiso 0.1 1 d D U P B 3
F2I F 0.7912(15) 0.4244(14) 0.3300(8) 0.060(3) Uiso 0.1 1 d D U P B 3
F3I F 0.8071(13) 0.3203(14) 0.3362(7) 0.062(3) Uiso 0.1 1 d D U P B 3
C22A C 0.83073(19) 0.3506(2) 0.25385(12) 0.0486(10) Uani 1 1 d . . . . .
H22A H 0.869694 0.339056 0.270800 0.058 Uiso 1 1 calc R U . B 1
C23A C 0.83949(19) 0.3489(2) 0.21155(11) 0.0440(9) Uani 1 1 d . . . . .
C24A C 0.78410(17) 0.36450(19) 0.18625(11) 0.0367(8) Uani 1 1 d . . . . .
H24A H 0.791232 0.362381 0.157367 0.044 Uiso 1 1 calc R U . . .
C26A C 0.9115(2) 0.3320(3) 0.19318(14) 0.0675(15) Uani 0.6 1 d D . P C 1
F4A F 0.9387(3) 0.3934(4) 0.1961(2) 0.110(2) Uani 0.6 1 d D U P C 1
F5A F 0.9165(2) 0.3251(5) 0.15422(14) 0.078(2) Uani 0.6 1 d D . P C 1
F6A F 0.9562(2) 0.2898(4) 0.21080(17) 0.0863(17) Uani 0.6 1 d D U P C 1
C26E C 0.9115(2) 0.3320(3) 0.19318(14) 0.0675(15) Uani 0.4 1 d D . P C 2
F4E F 0.9300(7) 0.2559(6) 0.1863(4) 0.130(4) Uiso 0.4 1 d D . P C 2
F5E F 0.9176(6) 0.3547(5) 0.1582(3) 0.079(4) Uiso 0.4 1 d D . P C 2
F6E F 0.9575(5) 0.3344(5) 0.2161(3) 0.077(2) Uiso 0.4 1 d D . P C 2
C27A C 0.36435(15) 0.60996(14) 0.15346(9) 0.0223(6) Uani 1 1 d . . . . .
C28A C 0.33349(16) 0.61969(15) 0.11550(9) 0.0244(6) Uani 1 1 d . . . . .
H28A H 0.360592 0.618545 0.090874 0.029 Uiso 1 1 calc R U . . .
C29A C 0.26274(16) 0.63101(15) 0.11452(9) 0.0235(6) Uani 1 1 d . . . . .
C30A C 0.22168(16) 0.63317(15) 0.15080(9) 0.0241(6) Uani 1 1 d . . . . .
C31A C 0.25256(16) 0.62383(16) 0.18803(9) 0.0253(6) Uani 1 1 d . . . . .
H31A H 0.225316 0.625504 0.212635 0.030 Uiso 1 1 calc R U . . .
C32A C 0.32493(16) 0.61176(16) 0.18957(9) 0.0248(6) Uani 1 1 d . . . . .
H32A H 0.346658 0.604873 0.215222 0.030 Uiso 1 1 calc R U . . .
C33A C 0.10812(17) 0.63973(17) 0.18062(10) 0.0290(7) Uani 1 1 d . . . . .
H33A H 0.110414 0.674369 0.200832 0.035 Uiso 1 1 calc R U . . .
H33B H 0.122421 0.593126 0.193835 0.035 Uiso 1 1 calc R U . . .
C34A C 0.03596(17) 0.65372(18) 0.16489(10) 0.0314(7) Uani 1 1 d . . . . .
H34A H 0.002082 0.656714 0.188106 0.038 Uiso 1 1 calc R U . . .
H34B H 0.024048 0.698107 0.149060 0.038 Uiso 1 1 calc R U . . .
C35A C -0.02509(18) 0.6139(2) 0.11435(11) 0.0403(9) Uani 1 1 d . . . . .
H35A H -0.066576 0.637242 0.130931 0.048 Uiso 1 1 calc R U . . .
H35B H -0.032092 0.570114 0.105012 0.048 Uiso 1 1 calc R U . . .
C36A C -0.01812(18) 0.6590(2) 0.07778(11) 0.0405(8) Uani 1 1 d . . . . .
H36A H -0.061947 0.672277 0.062969 0.049 Uiso 1 1 calc R U . . .
H36B H -0.007767 0.701670 0.086535 0.049 Uiso 1 1 calc R U . . .
C37A C 0.05035(18) 0.66220(19) 0.01704(11) 0.0374(8) Uani 1 1 d . . . . .
H37A H 0.063172 0.703304 0.026285 0.045 Uiso 1 1 calc R U . . .
H37B H 0.008556 0.678145 0.000497 0.045 Uiso 1 1 calc R U . . .
C38A C 0.10884(18) 0.61834(18) -0.00831(11) 0.0357(8) Uani 1 1 d . . . . .
H38A H 0.096717 0.575759 -0.015574 0.043 Uiso 1 1 calc R U . . .
H38B H 0.114942 0.643960 -0.034079 0.043 Uiso 1 1 calc R U . . .
C39A C 0.21027(17) 0.65124(17) 0.00925(9) 0.0288(7) Uani 1 1 d . . . . .
H39A H 0.178754 0.697537 0.014180 0.035 Uiso 1 1 calc R U . . .
H39B H 0.231659 0.651795 -0.018561 0.035 Uiso 1 1 calc R U . . .
C40A C 0.26475(17) 0.63393(17) 0.04031(9) 0.0271(7) Uani 1 1 d . . . . .
H40A H 0.294352 0.586256 0.037119 0.033 Uiso 1 1 calc R U . . .
H40B H 0.294201 0.666417 0.037893 0.033 Uiso 1 1 calc R U . . .
C41A C 0.48469(16) 0.59946(15) 0.12685(9) 0.0253(7) Uani 1 1 d . . . . .
C42A C 0.55684(16) 0.58839(15) 0.13005(10) 0.0256(7) Uani 1 1 d . . . . .
C43A C 0.56705(18) 0.60440(17) 0.08670(10) 0.0310(7) Uani 1 1 d . . . . .
C44A C 0.49036(17) 0.61441(16) 0.08179(10) 0.0285(7) Uani 1 1 d . . . . .
C45A C 0.66594(17) 0.55920(16) 0.16633(10) 0.0277(7) Uani 1 1 d . . . . .
C46A C 0.69252(18) 0.56173(17) 0.20512(10) 0.0313(7) Uani 1 1 d . . . . .
H46A H 0.662523 0.569599 0.228721 0.038 Uiso 1 1 calc R U . . .
C47A C 0.76310(19) 0.55261(18) 0.20860(11) 0.0371(8) Uani 1 1 d . . . . .
C48A C 0.80846(18) 0.53881(18) 0.17463(11) 0.0362(8) Uani 1 1 d . . . . .
H48A H 0.856742 0.532076 0.177401 0.043 Uiso 1 1 calc R U . . .
C49A C 0.78148(18) 0.53516(17) 0.13673(10) 0.0320(7) Uani 1 1 d . . . . .
C50A C 0.71125(17) 0.54552(17) 0.13233(10) 0.0298(7) Uani 1 1 d . . . . .
H50A H 0.693763 0.543312 0.106017 0.036 Uiso 1 1 calc R U . . .
C51A C 0.7898(2) 0.5618(2) 0.24928(13) 0.0524(11) Uani 0.7 1 d D . P D 1
F7A F 0.7827(4) 0.6275(3) 0.25659(16) 0.0856(17) Uani 0.7 1 d D . P D 1
F8A F 0.7529(3) 0.5394(3) 0.28087(11) 0.0736(13) Uani 0.7 1 d D . P D 1
F9A F 0.8536(2) 0.5257(3) 0.25341(13) 0.0889(16) Uani 0.7 1 d D U P D 1
C51E C 0.7898(2) 0.5618(2) 0.24928(13) 0.0524(11) Uani 0.3 1 d D . P D 2
F7E F 0.7866(7) 0.5141(6) 0.2752(4) 0.082(4) Uiso 0.3 1 d D . P D 2
F8E F 0.8572(5) 0.5637(5) 0.2468(3) 0.054(3) Uiso 0.3 1 d D . P D 2
F9E F 0.7575(6) 0.6174(6) 0.2669(4) 0.066(4) Uiso 0.3 1 d D . P D 2
C52A C 0.83023(18) 0.5219(2) 0.09978(12) 0.0416(9) Uani 1 1 d . . . . .
F1B F 0.58028(18) 0.18291(12) 0.16251(7) 0.0705(8) Uani 1 1 d . . . . .
K1B K 0.54033(4) 0.81353(3) 0.41032(2) 0.03034(16) Uani 1 1 d . . . . .
N1B N 0.55981(14) 0.45906(13) 0.36891(8) 0.0257(6) Uani 1 1 d D . . . .
H1NB H 0.5620(18) 0.4650(18) 0.3398(3) 0.034(9) Uiso 1 1 d D . . . .
C1B C 0.56674(16) 0.51577(15) 0.39181(10) 0.0262(7) Uani 1 1 d . . . . .
C2B C 0.57914(16) 0.57059(16) 0.36839(10) 0.0274(7) Uani 1 1 d . . . . .
H2B H 0.580861 0.569337 0.339348 0.033 Uiso 1 1 calc R U . . .
C3B C 0.58886(18) 0.62647(16) 0.38747(10) 0.0305(7) Uani 1 1 d . . . . .
C5B C 0.5728(2) 0.57497(18) 0.45288(11) 0.0487(11) Uani 1 1 d . . . . .
H5B H 0.570439 0.576598 0.481918 0.058 Uiso 1 1 calc R U . E 1
C6B C 0.5622(2) 0.51738(18) 0.43371(10) 0.0370(8) Uani 1 1 d . . . . .
H6B H 0.551994 0.480368 0.449492 0.044 Uiso 1 1 calc R U . . .
C4B C 0.5866(2) 0.62856(17) 0.43014(11) 0.0406(9) Uani 0.8 1 d D . P F 1
O1B O 0.6027(2) 0.68652(15) 0.44387(10) 0.0407(9) Uani 0.8 1 d D U P F 1
C7B C 0.6232(3) 0.6873(2) 0.48516(14) 0.0312(11) Uani 0.8 1 d D U P F 1
H7BA H 0.647838 0.640236 0.494859 0.037 Uiso 0.8 1 calc R U P F 1
H7BB H 0.582335 0.705082 0.503528 0.037 Uiso 0.8 1 calc R U P F 1
C8B C 0.6704(3) 0.7344(4) 0.48449(18) 0.0431(13) Uani 0.8 1 d D . P F 1
H8BA H 0.687918 0.735933 0.512180 0.052 Uiso 0.8 1 calc R U P F 1
H8BB H 0.710388 0.717051 0.465445 0.052 Uiso 0.8 1 calc R U P F 1
O2B O 0.6324(2) 0.8008(2) 0.47157(11) 0.0412(10) Uani 0.8 1 d D . P F 1
C9B C 0.6726(3) 0.8498(3) 0.46449(17) 0.0549(14) Uani 0.8 1 d D . P F 1
H9BA H 0.705977 0.844056 0.486648 0.066 Uiso 0.8 1 calc R U P F 1
H9BB H 0.641335 0.897080 0.465940 0.066 Uiso 0.8 1 calc R U P F 1
C10B C 0.7107(3) 0.8430(3) 0.42493(18) 0.0586(15) Uani 0.8 1 d D . P F 1
H10C H 0.739460 0.876192 0.422573 0.070 Uiso 0.8 1 calc R U P F 1
H10X H 0.741633 0.795723 0.422652 0.070 Uiso 0.8 1 calc R U P F 1
O3B O 0.6618(3) 0.8568(3) 0.39310(14) 0.0462(11) Uani 0.8 1 d D . P F 1
C11B C 0.6972(3) 0.8501(3) 0.3529(2) 0.0455(15) Uani 0.8 1 d D . P F 1
H11C H 0.732541 0.805148 0.351535 0.055 Uiso 0.8 1 calc R U P F 1
H11D H 0.720664 0.887372 0.348143 0.055 Uiso 0.8 1 calc R U P F 1
C12B C 0.6455(4) 0.8548(4) 0.3210(3) 0.0440(18) Uani 0.8 1 d D . P F 1
H12C H 0.611196 0.900454 0.322056 0.053 Uiso 0.8 1 calc R U P F 1
H12D H 0.669146 0.851168 0.293647 0.053 Uiso 0.8 1 calc R U P F 1
O4B O 0.61062(14) 0.80187(12) 0.32631(9) 0.0455(6) Uani 0.8 1 d D . P F 1
C4F C 0.5866(2) 0.62856(17) 0.43014(11) 0.0406(9) Uani 0.2 1 d D . P F 2
O1F O 0.5706(7) 0.6927(6) 0.4507(4) 0.030(4) Uiso 0.2 1 d D . P F 2
C7F C 0.5969(9) 0.6859(9) 0.4919(4) 0.017(4) Uiso 0.2 1 d D . P F 2
H7K H 0.608328 0.637138 0.502004 0.020 Uiso 0.2 1 calc R U P F 2
H7L H 0.562735 0.714529 0.511215 0.020 Uiso 0.2 1 calc R U P F 2
C8F C 0.6606(11) 0.7113(12) 0.4870(8) 0.041(8) Uiso 0.2 1 d D . P F 2
H8K H 0.679791 0.711929 0.514291 0.049 Uiso 0.2 1 calc R U P F 2
H8L H 0.695599 0.678234 0.470281 0.049 Uiso 0.2 1 calc R U P F 2
O2F O 0.6493(10) 0.7768(9) 0.4686(6) 0.048(7) Uiso 0.2 1 d D . P F 2
C9F C 0.7056(9) 0.8072(9) 0.4577(6) 0.038(4) Uiso 0.2 1 d D . P F 2
H9K H 0.738670 0.777792 0.438245 0.046 Uiso 0.2 1 calc R U P F 2
H9L H 0.730675 0.811776 0.482460 0.046 Uiso 0.2 1 calc R U P F 2
C10F C 0.6745(12) 0.8773(9) 0.4383(6) 0.049(5) Uiso 0.2 1 d D . P F 2
H10K H 0.639990 0.905581 0.457577 0.059 Uiso 0.2 1 calc R U P F 2
H10L H 0.711135 0.901219 0.432277 0.059 Uiso 0.2 1 calc R U P F 2
O3F O 0.6429(13) 0.8706(12) 0.4024(6) 0.087(12) Uiso 0.2 1 d D . P F 2
C11F C 0.6917(12) 0.8531(14) 0.3690(7) 0.035(7) Uiso 0.2 1 d D . P F 2
H11K H 0.724844 0.807610 0.374438 0.042 Uiso 0.2 1 calc R U P F 2
H11L H 0.717966 0.888235 0.364897 0.042 Uiso 0.2 1 calc R U P F 2
C12F C 0.651(2) 0.851(2) 0.3316(8) 0.053(14) Uiso 0.2 1 d D . P F 2
H12K H 0.619297 0.897145 0.328068 0.064 Uiso 0.2 1 calc R U P F 2
H12L H 0.684905 0.844660 0.308121 0.064 Uiso 0.2 1 calc R U P F 2
O4F O 0.61062(14) 0.80187(12) 0.32631(9) 0.0455(6) Uani 0.2 1 d D . P F 2
C13B C 0.6531(2) 0.73564(19) 0.31432(16) 0.0568(12) Uani 1 1 d . . . . .
H13C H 0.697161 0.724170 0.328920 0.068 Uiso 1 1 calc R U . F 1
H13D H 0.663984 0.736359 0.284506 0.068 Uiso 1 1 calc R U . F 1
C14B C 0.6142(2) 0.68271(19) 0.32489(12) 0.0463(10) Uani 1 1 d . . . . .
H14C H 0.569999 0.694181 0.310495 0.056 Uiso 1 1 calc R U . . .
H14D H 0.641899 0.636330 0.316670 0.056 Uiso 1 1 calc R U . . .
O5B O 0.60153(14) 0.68364(12) 0.36793(7) 0.0393(6) Uani 1 1 d . . . . .
F2B F 0.65771(13) 0.23833(14) 0.16733(7) 0.0580(6) Uani 1 1 d . . . . .
N2B N 0.56917(14) 0.33138(15) 0.31796(8) 0.0261(6) Uani 1 1 d . . . . .
H2NB H 0.5638(17) 0.3642(18) 0.3047(10) 0.019(9) Uiso 1 1 d . . . . .
N3B N 0.40807(13) 0.57389(13) 0.34121(8) 0.0246(5) Uani 1 1 d . . . . .
H3NB H 0.4134(15) 0.5593(15) 0.3148(10) 0.014(7) Uiso 1 1 d . . . . .
F3B F 0.55067(11) 0.29201(10) 0.16911(6) 0.0416(5) Uani 1 1 d . . . . .
F4B F 0.55837(18) 0.05466(14) 0.29856(9) 0.0794(9) Uani 1 1 d . . . . .
N4B N 0.40354(14) 0.42559(13) 0.32926(8) 0.0261(6) Uani 1 1 d D . . . .
H4NB H 0.411(2) 0.4469(18) 0.3040(6) 0.042(11) Uiso 1 1 d D . . . .
F5B F 0.66624(17) 0.03479(12) 0.28681(9) 0.0783(9) Uani 1 1 d . . . . .
F6B F 0.61943(19) 0.07612(12) 0.34461(8) 0.0793(10) Uani 1 1 d . . . . .
O6B O 0.55651(17) 0.36693(13) 0.45762(8) 0.0501(7) Uani 1 1 d . . . . .
F7B F 0.43407(14) 0.18095(12) 0.22852(8) 0.0607(7) Uani 1 1 d . . . . .
O7B O 0.57585(18) 0.23145(13) 0.40414(8) 0.0545(8) Uani 1 1 d . . . . .
F8B F 0.42023(14) 0.28432(13) 0.20628(7) 0.0558(6) Uani 1 1 d . . . . .
O8B O 0.41843(12) 0.84441(11) 0.35705(6) 0.0289(5) Uani 1 1 d . . . . .
O9B O 0.49870(12) 0.93522(11) 0.36469(7) 0.0337(5) Uani 1 1 d . . . . .
F9B F 0.33193(12) 0.24927(14) 0.22603(8) 0.0613(7) Uani 1 1 d . . . . .
O10B O 0.48422(13) 0.93709(12) 0.45268(7) 0.0378(6) Uani 1 1 d . . . . .
O11B O 0.47053(12) 0.80899(11) 0.48771(7) 0.0335(5) Uani 1 1 d . . . . .
O12B O 0.41094(12) 0.77288(11) 0.42141(6) 0.0304(5) Uani 1 1 d . . . . .
O13B O 0.38047(13) 0.55889(12) 0.44455(7) 0.0376(6) Uani 1 1 d . . . . .
O14B O 0.37760(14) 0.40227(12) 0.43225(7) 0.0394(6) Uani 1 1 d . . . . .
C15B C 0.56204(16) 0.39518(16) 0.38214(10) 0.0266(7) Uani 1 1 d . . . . .
C16B C 0.56719(16) 0.33666(16) 0.35901(10) 0.0265(7) Uani 1 1 d . . . . .
C17B C 0.5692(2) 0.29225(18) 0.39604(10) 0.0360(8) Uani 1 1 d . . . . .
C18B C 0.5613(2) 0.35572(18) 0.42123(11) 0.0366(8) Uani 1 1 d . . . . .
C19B C 0.58047(16) 0.27233(16) 0.29456(9) 0.0260(7) Uani 1 1 d . . . . .
C20B C 0.58021(16) 0.28083(16) 0.25193(9) 0.0266(7) Uani 1 1 d . . . . .
H20B H 0.571986 0.325915 0.239774 0.032 Uiso 1 1 calc R U . . .
C21B C 0.59181(17) 0.22423(16) 0.22723(10) 0.0296(7) Uani 1 1 d . . . . .
C22B C 0.60313(19) 0.15871(17) 0.24413(11) 0.0352(8) Uani 1 1 d . . . . .
H22B H 0.611061 0.119734 0.227286 0.042 Uiso 1 1 calc R U . . .
C23B C 0.60268(19) 0.15092(17) 0.28645(11) 0.0342(8) Uani 1 1 d . . . . .
C24B C 0.59160(18) 0.20621(17) 0.31205(10) 0.0306(7) Uani 1 1 d . . . . .
H24B H 0.591586 0.199187 0.340955 0.037 Uiso 1 1 calc R U . . .
C25B C 0.5948(2) 0.23412(17) 0.18173(11) 0.0371(8) Uani 1 1 d . . . . .
C26B C 0.6125(3) 0.0798(2) 0.30416(12) 0.0504(11) Uani 1 1 d . . . . .
C27B C 0.41003(15) 0.64294(15) 0.34552(9) 0.0239(6) Uani 1 1 d . . . . .
C28B C 0.40856(16) 0.67145(16) 0.38410(10) 0.0257(7) Uani 1 1 d . . . . .
H28B H 0.405316 0.644832 0.408413 0.031 Uiso 1 1 calc R U . . .
C29B C 0.41188(16) 0.73848(16) 0.38601(9) 0.0250(6) Uani 1 1 d . . . . .
C30B C 0.41549(16) 0.77823(15) 0.35022(9) 0.0246(6) Uani 1 1 d . . . . .
C31B C 0.41658(17) 0.74931(16) 0.31267(10) 0.0295(7) Uani 1 1 d . . . . .
H31B H 0.419114 0.776073 0.288321 0.035 Uiso 1 1 calc R U . . .
C32B C 0.41397(17) 0.68113(16) 0.31018(9) 0.0274(7) Uani 1 1 d . . . . .
H32B H 0.414918 0.661162 0.284248 0.033 Uiso 1 1 calc R U . . .
C33B C 0.43392(19) 0.88437(16) 0.32260(10) 0.0309(7) Uani 1 1 d . . . . .
H33C H 0.396444 0.893668 0.302728 0.037 Uiso 1 1 calc R U . . .
H33D H 0.477836 0.859819 0.308644 0.037 Uiso 1 1 calc R U . . .
C34B C 0.44001(18) 0.95025(17) 0.33988(10) 0.0325(7) Uani 1 1 d . . . . .
H34C H 0.445090 0.983191 0.317386 0.039 Uiso 1 1 calc R U . . .
H34D H 0.397824 0.971600 0.356444 0.039 Uiso 1 1 calc R U . . .
C35B C 0.5029(2) 0.99095(17) 0.38930(11) 0.0393(9) Uani 1 1 d . . . . .
H35C H 0.488826 1.034827 0.373086 0.047 Uiso 1 1 calc R U . . .
H35D H 0.551367 0.984243 0.397101 0.047 Uiso 1 1 calc R U . . .
C36B C 0.4570(2) 0.99595(17) 0.42769(11) 0.0400(9) Uani 1 1 d . . . . .
H36C H 0.456182 1.038352 0.442332 0.048 Uiso 1 1 calc R U . . .
H36D H 0.409112 0.997855 0.420485 0.048 Uiso 1 1 calc R U . . .
C37B C 0.4406(2) 0.93435(18) 0.48803(11) 0.0398(9) Uani 1 1 d . . . . .
H37C H 0.393207 0.936363 0.479709 0.048 Uiso 1 1 calc R U . . .
H37D H 0.438094 0.974066 0.505537 0.048 Uiso 1 1 calc R U . . .
C38B C 0.4709(2) 0.86752(16) 0.51121(10) 0.0366(8) Uani 1 1 d . . . . .
H38C H 0.519034 0.865115 0.518145 0.044 Uiso 1 1 calc R U . . .
H38D H 0.443877 0.866299 0.537136 0.044 Uiso 1 1 calc R U . . .
C39B C 0.40668(19) 0.79012(18) 0.49215(10) 0.0337(7) Uani 1 1 d . . . . .
H39C H 0.367055 0.831039 0.487736 0.040 Uiso 1 1 calc R U . . .
H39D H 0.401585 0.770204 0.519919 0.040 Uiso 1 1 calc R U . . .
C40B C 0.40957(19) 0.73712(17) 0.46007(9) 0.0293(7) Uani 1 1 d . . . . .
H40C H 0.451619 0.698185 0.462810 0.035 Uiso 1 1 calc R U . . .
H40D H 0.368442 0.718761 0.462864 0.035 Uiso 1 1 calc R U . . .
C41B C 0.39941(15) 0.52794(15) 0.37019(10) 0.0243(6) Uani 1 1 d . . . . .
C42B C 0.39702(16) 0.45980(15) 0.36507(9) 0.0249(6) Uani 1 1 d . . . . .
C43B C 0.38594(17) 0.44858(17) 0.40877(11) 0.0324(7) Uani 1 1 d . . . . .
C44B C 0.38765(17) 0.52254(17) 0.41509(10) 0.0298(7) Uani 1 1 d . . . . .
C45B C 0.40241(16) 0.35755(16) 0.32419(10) 0.0258(7) Uani 1 1 d . . . . .
C46B C 0.40319(16) 0.33526(16) 0.28424(10) 0.0279(7) Uani 1 1 d . . . . .
H46B H 0.404226 0.366454 0.261761 0.034 Uiso 1 1 calc R U . . .
C47B C 0.40245(17) 0.26762(17) 0.27714(11) 0.0316(7) Uani 1 1 d . . . . .
C48B C 0.40192(17) 0.22205(17) 0.30952(11) 0.0337(8) Uani 1 1 d . . . . .
H48B H 0.401446 0.175813 0.304877 0.040 Uiso 1 1 calc R U . . .
C49B C 0.40210(17) 0.24432(16) 0.34889(11) 0.0315(7) Uani 1 1 d . . . . .
C50B C 0.40156(16) 0.31190(16) 0.35713(10) 0.0283(7) Uani 1 1 d . . . . .
H50B H 0.400643 0.326384 0.384500 0.034 Uiso 1 1 calc R U . . .
C51B C 0.39817(19) 0.24511(19) 0.23432(12) 0.0384(8) Uani 1 1 d . . . . .
C52B C 0.4046(2) 0.19518(18) 0.38424(12) 0.0424(9) Uani 0.85 1 d D . P G 1
F10B F 0.3739(2) 0.14503(19) 0.37610(15) 0.0670(12) Uani 0.85 1 d D U P G 1
F11B F 0.47022(16) 0.15960(16) 0.39123(11) 0.0572(8) Uani 0.85 1 d D . P G 1
F12B F 0.3798(3) 0.22396(16) 0.41890(11) 0.0840(11) Uani 0.85 1 d D U P G 1
C52F C 0.4046(2) 0.19518(18) 0.38424(12) 0.0424(9) Uani 0.15 1 d D . P G 2
F10F F 0.3417(7) 0.2173(8) 0.4073(5) 0.040(4) Uiso 0.15 1 d D . P G 2
F11F F 0.4533(9) 0.1850(11) 0.4083(6) 0.067(6) Uiso 0.15 1 d D . P G 2
F12F F 0.3974(14) 0.1357(12) 0.3728(10) 0.065(5) Uiso 0.15 1 d D U P G 2
S1CD S 0.17564(4) 0.84927(4) 0.25694(2) 0.02552(16) Uani 1 1 d . . . . .
O1CD O 0.17534(12) 0.79051(11) 0.23151(7) 0.0309(5) Uani 1 1 d . . . . .
O2CD O 0.17039(12) 0.91189(11) 0.23105(7) 0.0334(5) Uani 1 1 d . . . . .
O3CD O 0.11476(12) 0.86344(11) 0.28623(7) 0.0324(5) Uani 1 1 d . . . . .
O4CD O 0.24055(12) 0.83268(11) 0.27920(7) 0.0318(5) Uani 1 1 d . . . . .
C1C C 0.33348(17) 0.78010(16) 0.15734(10) 0.0268(7) Uani 1 1 d . . . . .
N1C N 0.26101(15) 0.79009(14) 0.15800(9) 0.0286(6) Uani 1 1 d . . . . .
H1NC H 0.244(2) 0.7882(19) 0.1825(13) 0.036(10) Uiso 1 1 d . . . . .
K1C K 0.55684(4) 0.87453(4) 0.11084(2) 0.03245(16) Uani 1 1 d . . . . .
F1C F -0.16728(18) 0.8647(2) 0.25196(11) 0.1124(13) Uani 1 1 d . U . . .
O1C O 0.54661(12) 0.75102(12) 0.15620(7) 0.0321(5) Uani 1 1 d . . . . .
C2C C 0.37215(17) 0.78206(15) 0.12082(10) 0.0270(7) Uani 1 1 d . . . . .
H2C H 0.349894 0.790067 0.095334 0.032 Uiso 1 1 calc R U . . .
N2C N 0.10192(15) 0.81528(15) 0.16087(9) 0.0306(6) Uani 1 1 d . . . . .
H2NC H 0.118(2) 0.807(2) 0.1826(14) 0.048(13) Uiso 1 1 d . . . . .
F2C F -0.1249(2) 0.7592(2) 0.24058(12) 0.1130(12) Uani 1 1 d . U . . .
O2C O 0.66686(12) 0.79363(12) 0.15796(8) 0.0374(6) Uani 1 1 d . . . . .
C3C C 0.44259(17) 0.77233(15) 0.12210(9) 0.0259(7) Uani 1 1 d . . . . .
O3C O 0.68013(12) 0.79646(12) 0.06971(8) 0.0375(6) Uani 1 1 d . . . . .
F3C F -0.07084(15) 0.81295(17) 0.27453(8) 0.0754(8) Uani 1 1 d . . . . .
N3C N 0.18028(15) 0.96000(14) 0.15024(9) 0.0309(6) Uani 1 1 d . . . . .
H3NC H 0.181(2) 0.9486(19) 0.1779(13) 0.039(10) Uiso 1 1 d . . . . .
C4C C 0.47573(17) 0.76041(16) 0.15945(10) 0.0282(7) Uani 1 1 d . . . . .
O4C O 0.55062(13) 0.83261(12) 0.02740(7) 0.0359(5) Uani 1 1 d . . . . .
N4C N 0.03668(17) 0.97974(16) 0.19679(10) 0.0343(7) Uani 1 1 d . . . . .
H4NC H 0.062(2) 0.959(2) 0.2085(12) 0.029(11) Uiso 1 1 d . . . . .
C5C C 0.43737(18) 0.75834(17) 0.19520(10) 0.0314(7) Uani 1 1 d . . . . .
H5C H 0.459863 0.749864 0.220601 0.038 Uiso 1 1 calc R U . . .
O5C O 0.48562(12) 0.77352(12) 0.08844(6) 0.0321(5) Uani 1 1 d . . . . .
C6C C 0.36540(18) 0.76862(16) 0.19455(10) 0.0303(7) Uani 1 1 d . . . . .
H6C H 0.339090 0.767685 0.219309 0.036 Uiso 1 1 calc R U . . .
O6C O 0.26495(14) 0.79513(13) 0.05337(7) 0.0391(6) Uani 1 1 d . . . . .
C7C C 0.58379(18) 0.74444(18) 0.19261(11) 0.0351(8) Uani 1 1 d . . . . .
H7CA H 0.577462 0.704658 0.209702 0.042 Uiso 1 1 calc R U . . .
H7CB H 0.567705 0.786829 0.208674 0.042 Uiso 1 1 calc R U . . .
O7C O 0.09986(14) 0.81719(14) 0.05738(8) 0.0460(6) Uani 1 1 d . . . . .
F7C F -0.16572(13) 0.96574(18) 0.33161(8) 0.0769(9) Uani 1 1 d . . . . .
C8C C 0.65908(19) 0.73327(18) 0.17914(11) 0.0377(8) Uani 1 1 d . . . . .
H8CA H 0.688573 0.723513 0.203334 0.045 Uiso 1 1 calc R U . . .
H8CB H 0.673484 0.693276 0.161020 0.045 Uiso 1 1 calc R U . . .
F8C F -0.09648(18) 1.02222(16) 0.35081(9) 0.0790(8) Uani 1 1 d . . . . .
O8C O 0.43783(13) 0.96262(13) 0.07990(8) 0.0425(6) Uani 1 1 d . . . . .
C9C C 0.73121(19) 0.7828(2) 0.13427(13) 0.0444(9) Uani 1 1 d . . . . .
H9CA H 0.768932 0.753123 0.150539 0.053 Uiso 1 1 calc R U . . .
H9CB H 0.741694 0.827925 0.129127 0.053 Uiso 1 1 calc R U . . .
F9C F -0.05650(13) 0.91851(13) 0.33215(7) 0.0568(6) Uani 1 1 d . . . . .
O9C O 0.56571(14) 0.98159(13) 0.05646(8) 0.0420(6) Uani 1 1 d . . . . .
C10C C 0.7300(2) 0.7500(2) 0.09408(12) 0.0428(9) Uani 1 1 d . . . . .
H10D H 0.776136 0.740542 0.080146 0.051 Uiso 1 1 calc R U . . .
H10E H 0.717507 0.705767 0.098497 0.051 Uiso 1 1 calc R U . . .
F10C F -0.23552(18) 1.17863(19) 0.23570(13) 0.1078(12) Uani 1 1 d . . . . .
O10C O 0.62737(15) 0.97068(13) 0.13410(8) 0.0482(7) Uani 1 1 d . . . . .
C11C C 0.6725(2) 0.76701(19) 0.03133(11) 0.0399(8) Uani 1 1 d . . . . .
H11E H 0.657873 0.723965 0.036177 0.048 Uiso 1 1 calc R U . . .
H11F H 0.716958 0.755925 0.015437 0.048 Uiso 1 1 calc R U . . .
F11C F -0.24971(18) 1.1031(2) 0.19442(12) 0.1093(13) Uani 1 1 d . . . . .
O11C O 0.54474(13) 0.92307(13) 0.19761(8) 0.0411(6) Uani 1 1 d . . . . .
C12C C 0.61867(19) 0.8196(2) 0.00839(11) 0.0399(8) Uani 1 1 d . . . . .
H12E H 0.632326 0.863448 0.006081 0.048 Uiso 1 1 calc R U . . .
H12F H 0.617082 0.803461 -0.019676 0.048 Uiso 1 1 calc R U . . .
F12C F -0.1815(2) 1.1680(2) 0.17701(13) 0.1228(13) Uani 1 1 d . U . . .
O12C O 0.42514(13) 0.94286(14) 0.15713(7) 0.0424(6) Uani 1 1 d . . . . .
C13C C 0.51609(19) 0.78090(18) 0.01885(10) 0.0353(8) Uani 1 1 d . . . . .
H13E H 0.548081 0.734180 0.022035 0.042 Uiso 1 1 calc R U . . .
H13F H 0.499847 0.787116 -0.009565 0.042 Uiso 1 1 calc R U . . .
O13C O 0.09958(17) 1.0264(2) 0.06339(9) 0.0721(10) Uani 1 1 d . . . . .
C14C C 0.45533(19) 0.78921(18) 0.04894(9) 0.0332(7) Uani 1 1 d . . . . .
H14E H 0.425155 0.837043 0.047606 0.040 Uiso 1 1 calc R U . . .
H14F H 0.427595 0.756900 0.043133 0.040 Uiso 1 1 calc R U . . .
O14C O -0.04662(15) 1.04493(18) 0.11148(9) 0.0622(8) Uani 1 1 d . . . . .
C15C C 0.21843(18) 0.79928(16) 0.12662(10) 0.0286(7) Uani 1 1 d . . . . .
C16C C 0.14634(18) 0.81030(16) 0.12777(10) 0.0299(7) Uani 1 1 d . . . . .
C17C C 0.1434(2) 0.81162(18) 0.08298(10) 0.0355(8) Uani 1 1 d . . . . .
C18C C 0.22103(18) 0.80096(17) 0.08099(10) 0.0311(7) Uani 1 1 d . . . . .
C19C C 0.02999(18) 0.83017(17) 0.16254(10) 0.0319(7) Uani 1 1 d . . . . .
C20C C -0.0032(2) 0.82051(18) 0.19982(11) 0.0378(8) Uani 1 1 d . . . . .
H20C H 0.023614 0.804055 0.223200 0.045 Uiso 1 1 calc R U . . .
C21C C -0.0746(2) 0.8346(2) 0.20321(11) 0.0407(9) Uani 1 1 d . . . . .
C22C C -0.1151(2) 0.8604(2) 0.16983(13) 0.0489(10) Uani 1 1 d . . . . .
H22C H -0.164076 0.870974 0.172111 0.059 Uiso 1 1 calc R U . H 1
C24C C -0.01028(19) 0.85565(18) 0.12848(11) 0.0367(8) Uani 1 1 d . . . . .
H24C H 0.011075 0.862682 0.102772 0.044 Uiso 1 1 calc R U . I 1
C25C C -0.1094(2) 0.8181(3) 0.24213(14) 0.0585(12) Uani 1 1 d . . . . .
C23C C -0.0814(2) 0.8704(2) 0.13282(12) 0.0463(9) Uani 0.5 1 d D . P J 1
C26C C -0.1254(6) 0.9069(8) 0.0979(4) 0.053(5) Uani 0.5 1 d D U P J 1
F4C F -0.1674(6) 0.9694(5) 0.1067(4) 0.100(4) Uani 0.5 1 d D U P J 1
F5C F -0.1663(5) 0.8679(6) 0.0865(4) 0.078(3) Uani 0.5 1 d D U P J 1
F6C F -0.0917(8) 0.9236(8) 0.0661(4) 0.064(3) Uani 0.5 1 d D U P J 1
C23G C -0.0814(2) 0.8704(2) 0.13282(12) 0.0463(9) Uani 0.5 1 d D . P J 2
C26G C -0.1234(7) 0.8874(8) 0.0956(4) 0.056(5) Uani 0.5 1 d D U P J 2
F4G F -0.1821(5) 0.9372(6) 0.1062(3) 0.089(3) Uani 0.5 1 d D U P J 2
F5G F -0.1445(6) 0.8354(5) 0.0828(4) 0.077(3) Uani 0.5 1 d D . P J 2
F6G F -0.0895(8) 0.9060(9) 0.0647(4) 0.078(5) Uani 0.5 1 d D U P J 2
C27C C 0.24458(18) 0.96005(16) 0.13003(10) 0.0305(7) Uani 1 1 d . . . . .
C28C C 0.30156(18) 0.95127(16) 0.15449(10) 0.0322(7) Uani 1 1 d . . . . .
H28C H 0.296795 0.944772 0.183295 0.039 Uiso 1 1 calc R U . . .
C29C C 0.36528(18) 0.95202(16) 0.13670(10) 0.0323(7) Uani 1 1 d . . . . .
C30C C 0.37248(18) 0.96208(17) 0.09423(11) 0.0346(8) Uani 1 1 d . . . . .
C31C C 0.31620(19) 0.96919(19) 0.07050(11) 0.0400(9) Uani 1 1 d . . . . .
H31C H 0.320967 0.975098 0.041652 0.048 Uiso 1 1 calc R U . . .
C32C C 0.25177(19) 0.96786(17) 0.08815(10) 0.0350(8) Uani 1 1 d . . . . .
H32C H 0.213261 0.972312 0.071362 0.042 Uiso 1 1 calc R U . . .
C33C C 0.4447(2) 1.0126(3) 0.04994(15) 0.0692(15) Uani 1 1 d . . . . .
H33E H 0.402629 1.051844 0.050188 0.083 Uiso 1 1 calc R U . . .
H33F H 0.450672 0.992320 0.022486 0.083 Uiso 1 1 calc R U . . .
C34C C 0.5061(3) 1.0371(2) 0.05890(18) 0.0698(15) Uani 1 1 d . . . . .
H34E H 0.510314 1.074160 0.038906 0.084 Uiso 1 1 calc R U . . .
H34F H 0.500615 1.056126 0.086664 0.084 Uiso 1 1 calc R U . . .
C35C C 0.6292(2) 0.9989(2) 0.06276(13) 0.0522(10) Uani 1 1 d . . . . .
H35E H 0.633272 1.036034 0.042771 0.063 Uiso 1 1 calc R U . . .
H35F H 0.668202 0.957949 0.057089 0.063 Uiso 1 1 calc R U . . .
C36C C 0.6356(3) 1.0222(2) 0.10493(13) 0.0564(11) Uani 1 1 d . . . . .
H36E H 0.681594 1.030746 0.107462 0.068 Uiso 1 1 calc R U . . .
H36F H 0.599840 1.065950 0.110061 0.068 Uiso 1 1 calc R U . . .
C37C C 0.6215(3) 0.9945(2) 0.17468(13) 0.0537(11) Uani 1 1 d . . . . .
H37E H 0.583099 1.037155 0.176855 0.064 Uiso 1 1 calc R U . . .
H37F H 0.664767 1.005635 0.181596 0.064 Uiso 1 1 calc R U . . .
C38C C 0.6083(2) 0.9408(2) 0.20368(12) 0.0470(9) Uani 1 1 d . . . . .
H38E H 0.647106 0.898646 0.201179 0.056 Uiso 1 1 calc R U . . .
H38F H 0.607429 0.957171 0.231912 0.056 Uiso 1 1 calc R U . . .
C39C C 0.4846(2) 0.9742(2) 0.20991(13) 0.0505(10) Uani 1 1 d . . . . .
H39E H 0.483203 1.018468 0.195149 0.061 Uiso 1 1 calc R U . . .
H39F H 0.485096 0.981428 0.239649 0.061 Uiso 1 1 calc R U . . .
C40C C 0.4220(2) 0.9509(2) 0.20048(11) 0.0478(10) Uani 1 1 d . . . . .
H40E H 0.422877 0.906572 0.215052 0.057 Uiso 1 1 calc R U . . .
H40F H 0.379202 0.985855 0.208897 0.057 Uiso 1 1 calc R U . . .
C41C C 0.11629(19) 0.98457(17) 0.13662(11) 0.0348(8) Uani 1 1 d . . . . .
C42C C 0.05198(18) 0.99377(17) 0.15730(11) 0.0343(8) Uani 1 1 d . . . . .
C43C C 0.0136(2) 1.0226(2) 0.12086(12) 0.0449(9) Uani 1 1 d . . . . .
C44C C 0.0821(2) 1.0138(2) 0.09813(12) 0.0464(10) Uani 1 1 d . . . . .
C45C C -0.02726(18) 1.00377(19) 0.21881(12) 0.0374(8) Uani 1 1 d . . . . .
C46C C -0.03506(19) 0.97756(18) 0.25776(11) 0.0368(8) Uani 1 1 d . . . . .
H46C H 0.001687 0.942410 0.269038 0.044 Uiso 1 1 calc R U . . .
C47C C -0.0962(2) 1.0019(2) 0.28085(13) 0.0471(10) Uani 1 1 d . . . . .
C48C C -0.1503(2) 1.0546(3) 0.26525(15) 0.0607(12) Uani 1 1 d . . . . .
H48C H -0.191635 1.072357 0.281052 0.073 Uiso 1 1 calc R U . . .
C49C C -0.1417(2) 1.0800(3) 0.22616(16) 0.0634(13) Uani 1 1 d . . . . .
C50C C -0.0807(2) 1.0553(2) 0.20305(14) 0.0531(11) Uani 1 1 d . . . . .
H50C H -0.075939 1.074091 0.176292 0.064 Uiso 1 1 calc R U . . .
C51C C -0.1039(2) 0.9766(2) 0.32341(13) 0.0491(10) Uani 1 1 d . . . . .
C52C C -0.2014(3) 1.1323(4) 0.2077(2) 0.092(2) Uani 1 1 d . . . . .
C1D C 0.24048(15) 0.66721(15) 0.34268(9) 0.0231(6) Uani 1 1 d . . . . .
O1D O 0.23068(12) 0.46676(11) 0.32842(6) 0.0282(5) Uani 1 1 d . . . . .
F1D F 0.24339(16) 1.15726(11) 0.28317(8) 0.0715(8) Uani 1 1 d . . . . .
K1D K 0.10024(4) 0.47592(3) 0.37419(2) 0.02596(14) Uani 1 1 d . . . . .
N1D N 0.24263(13) 0.73586(13) 0.34731(8) 0.0244(6) Uani 1 1 d . . . . .
H1ND H 0.2440(19) 0.7604(19) 0.3231(12) 0.035(10) Uiso 1 1 d . . . . .
C2D C 0.23207(16) 0.62538(16) 0.37633(9) 0.0246(6) Uani 1 1 d . . . . .
H2D H 0.228223 0.642453 0.403248 0.030 Uiso 1 1 calc R U . . .
O2D O 0.15568(11) 0.37265(10) 0.31600(7) 0.0289(5) Uani 1 1 d . . . . .
F2D F 0.25881(13) 1.06370(12) 0.25097(7) 0.0533(6) Uani 1 1 d . . . . .
N2D N 0.24544(14) 0.88411(13) 0.35560(8) 0.0267(6) Uani 1 1 d . . . . .
H2ND H 0.2497(18) 0.8696(18) 0.3283(12) 0.032(9) Uiso 1 1 d . . . . .
N3D N 0.08180(14) 0.84026(13) 0.36774(9) 0.0261(6) Uani 1 1 d . . . . .
H3ND H 0.0899(18) 0.8458(18) 0.3424(12) 0.029(10) Uiso 1 1 d . . . . .
F3D F 0.34337(12) 1.08594(13) 0.27906(7) 0.0532(6) Uani 1 1 d . . . . .
O3D O 0.15485(12) 0.34183(11) 0.40180(7) 0.0355(5) Uani 1 1 d . . . . .
C3D C 0.22940(15) 0.55909(15) 0.37008(9) 0.0224(6) Uani 1 1 d . . . . .
N4D N 0.08421(15) 0.98499(14) 0.33361(9) 0.0293(6) Uani 1 1 d . . . . .
H4ND H 0.094(2) 0.949(2) 0.3147(14) 0.058(13) Uiso 1 1 d . . . . .
O4D O 0.15153(11) 0.45235(11) 0.45719(7) 0.0292(5) Uani 1 1 d . . . . .
C4D C 0.23497(15) 0.53335(15) 0.33013(9) 0.0230(6) Uani 1 1 d . . . . .
O5D O 0.22112(12) 0.51344(11) 0.40026(6) 0.0275(5) Uani 1 1 d . . . . .
C5D C 0.24443(16) 0.57480(16) 0.29740(9) 0.0260(7) Uani 1 1 d . . . . .
H5D H 0.249481 0.557552 0.270497 0.031 Uiso 1 1 calc R U . . .
O6D O 0.23892(14) 0.71182(12) 0.45163(7) 0.0392(6) Uani 1 1 d . . . . .
C6D C 0.24663(16) 0.64228(16) 0.30359(9) 0.0261(7) Uani 1 1 d . . . . .
H6D H 0.252380 0.671321 0.280805 0.031 Uiso 1 1 calc R U . . .
F7D F 0.11546(15) 1.19603(12) 0.21021(8) 0.0625(7) Uani 1 1 d . . . . .
O7D O 0.23682(14) 0.87107(12) 0.45994(7) 0.0390(6) Uani 1 1 d . . . . .
C7D C 0.22927(17) 0.43867(16) 0.28904(9) 0.0267(7) Uani 1 1 d . . . . .
H7DA H 0.272439 0.437705 0.272988 0.032 Uiso 1 1 calc R U . . .
H7DB H 0.189544 0.466740 0.273589 0.032 Uiso 1 1 calc R U . . .
F8D F 0.03995(14) 1.14570(14) 0.19311(7) 0.0633(7) Uani 1 1 d . . . . .
O8D O 0.03431(13) 0.59039(11) 0.41666(7) 0.0324(5) Uani 1 1 d . . . . .
C8D C 0.22241(17) 0.36704(16) 0.29710(10) 0.0284(7) Uani 1 1 d . . . . .
H8DA H 0.226980 0.342331 0.271105 0.034 Uiso 1 1 calc R U . . .
H8DB H 0.259028 0.340992 0.315426 0.034 Uiso 1 1 calc R U . . .
F9D F 0.14439(12) 1.08673(11) 0.20113(7) 0.0475(5) Uani 1 1 d . . . . .
O9D O 0.00151(12) 0.46947(11) 0.43626(7) 0.0309(5) Uani 1 1 d . . . . .
C9D C 0.14636(19) 0.30949(16) 0.33332(11) 0.0344(8) Uani 1 1 d . . . . .
H9DA H 0.164185 0.272334 0.313537 0.041 Uiso 1 1 calc R U . . .
H9DB H 0.096301 0.314269 0.338105 0.041 Uiso 1 1 calc R U . . .
F10D F -0.03566(14) 1.29320(11) 0.32739(8) 0.0621(7) Uani 1 1 d . . . . .
O10D O -0.01667(12) 0.43722(12) 0.35365(7) 0.0326(5) Uani 1 1 d . . . . .
C10D C 0.1823(2) 0.28915(17) 0.37276(11) 0.0398(9) Uani 1 1 d . . . . .
H10F H 0.175203 0.244610 0.383339 0.048 Uiso 1 1 calc R U . . .
H10G H 0.232600 0.283330 0.368299 0.048 Uiso 1 1 calc R U . . .
F11D F 0.01866(16) 1.24474(12) 0.37906(8) 0.0660(7) Uani 1 1 d . . . . .
O11D O 0.04598(11) 0.51234(11) 0.29157(7) 0.0297(5) Uani 1 1 d . . . . .
C11D C 0.19366(19) 0.33146(18) 0.43812(11) 0.0365(8) Uani 1 1 d . . . . .
H11G H 0.239910 0.338915 0.432055 0.044 Uiso 1 1 calc R U . . .
H11H H 0.199890 0.283615 0.449075 0.044 Uiso 1 1 calc R U . . .
F12D F -0.07726(16) 1.22411(14) 0.36587(12) 0.0916(11) Uani 1 1 d . . . . .
O12D O 0.05167(13) 0.61580(11) 0.34093(6) 0.0309(5) Uani 1 1 d . . . . .
C12D C 0.15447(19) 0.38223(16) 0.46901(10) 0.0324(7) Uani 1 1 d . . . . .
H12G H 0.106780 0.377333 0.472588 0.039 Uiso 1 1 calc R U . . .
H12H H 0.176922 0.371098 0.495728 0.039 Uiso 1 1 calc R U . . .
O13D O 0.05047(15) 0.90081(13) 0.46428(8) 0.0454(7) Uani 1 1 d . . . . .
C13D C 0.21165(18) 0.47268(18) 0.46754(10) 0.0320(7) Uani 1 1 d . . . . .
H13G H 0.253862 0.434997 0.461890 0.038 Uiso 1 1 calc R U . . .
H13H H 0.209545 0.482975 0.496990 0.038 Uiso 1 1 calc R U . . .
O14D O 0.05003(18) 1.05051(13) 0.42851(8) 0.0559(8) Uani 1 1 d . . . . .
C14D C 0.21331(17) 0.53557(17) 0.44207(9) 0.0279(7) Uani 1 1 d . . . . .
H14G H 0.169866 0.572465 0.446135 0.034 Uiso 1 1 calc R U . . .
H14H H 0.252672 0.553287 0.449296 0.034 Uiso 1 1 calc R U . . .
C15D C 0.24165(15) 0.76964(16) 0.38188(10) 0.0257(7) Uani 1 1 d . . . . .
C16D C 0.24261(15) 0.83813(15) 0.38616(10) 0.0254(7) Uani 1 1 d . . . . .
C17D C 0.23961(17) 0.83329(17) 0.43106(10) 0.0313(7) Uani 1 1 d . . . . .
C18D C 0.23901(18) 0.75918(18) 0.42727(10) 0.0317(7) Uani 1 1 d . . . . .
C19D C 0.24808(16) 0.95228(16) 0.35853(10) 0.0279(7) Uani 1 1 d . . . . .
C20D C 0.25674(16) 0.98761(16) 0.32199(10) 0.0289(7) Uani 1 1 d . . . . .
H20D H 0.260478 0.965341 0.296580 0.035 Uiso 1 1 calc R U . . .
C21D C 0.25982(17) 1.05501(16) 0.32311(11) 0.0310(7) Uani 1 1 d . . . . .
C22D C 0.25327(17) 1.08919(17) 0.35991(11) 0.0328(8) Uani 1 1 d . . . . .
H22D H 0.254864 1.135983 0.360345 0.039 Uiso 1 1 calc R U . . .
C23D C 0.24437(18) 1.05323(17) 0.39582(11) 0.0335(8) Uani 1 1 d . . . . .
C24D C 0.24226(18) 0.98528(17) 0.39569(10) 0.0315(7) Uani 1 1 d . . . . .
H24D H 0.236901 0.961175 0.420681 0.038 Uiso 1 1 calc R U . . .
C25D C 0.2749(2) 1.09023(18) 0.28430(12) 0.0380(8) Uani 1 1 d . . . . .
C26D C 0.2377(2) 1.08822(18) 0.43617(12) 0.0435(9) Uani 0.5 1 d D . P K 1
F4D F 0.2104(5) 1.1525(2) 0.43553(16) 0.0649(15) Uani 0.5 1 d D U P K 1
F5D F 0.3037(3) 1.0835(4) 0.45045(19) 0.0683(14) Uani 0.5 1 d D U P K 1
F6D F 0.2062(4) 1.0603(3) 0.46534(13) 0.0452(12) Uani 0.5 1 d D U P K 1
C26H C 0.2377(2) 1.08822(18) 0.43617(12) 0.0435(9) Uani 0.3 1 d D . P K 2
F4H F 0.1717(5) 1.1383(5) 0.4345(3) 0.057(2) Uiso 0.3 1 d D . P K 2
F5H F 0.2442(6) 1.0481(4) 0.4678(2) 0.041(2) Uiso 0.3 1 d D . P K 2
F6H F 0.2797(6) 1.1285(6) 0.4366(3) 0.048(2) Uiso 0.3 1 d D . P K 2
C26L C 0.2377(2) 1.08822(18) 0.43617(12) 0.0435(9) Uani 0.2 1 d D . P K 3
F4L F 0.1716(5) 1.1034(7) 0.4524(4) 0.041(2) Uiso 0.2 1 d D U P K 3
F5L F 0.2839(6) 1.0510(5) 0.4634(3) 0.030(2) Uiso 0.2 1 d D . P K 3
F6L F 0.2507(9) 1.1489(6) 0.4338(3) 0.030(2) Uiso 0.2 1 d D U P K 3
C27D C 0.07287(16) 0.77634(15) 0.38272(10) 0.0250(6) Uani 1 1 d . . . . .
C28D C 0.06892(16) 0.72876(15) 0.35361(9) 0.0255(6) Uani 1 1 d . . . . .
H28D H 0.074662 0.739153 0.325294 0.031 Uiso 1 1 calc R U . . .
C29D C 0.05674(16) 0.66707(15) 0.36598(9) 0.0242(6) Uani 1 1 d . . . . .
C30D C 0.04832(17) 0.65224(15) 0.40784(10) 0.0267(7) Uani 1 1 d . . . . .
C31D C 0.05583(18) 0.69812(16) 0.43642(10) 0.0314(7) Uani 1 1 d . . . . .
H31D H 0.052311 0.686941 0.464793 0.038 Uiso 1 1 calc R U . . .
C32D C 0.06854(17) 0.76075(16) 0.42388(10) 0.0300(7) Uani 1 1 d . . . . .
H32D H 0.074142 0.792263 0.443512 0.036 Uiso 1 1 calc R U . . .
C33D C -0.00075(19) 0.58270(17) 0.45488(10) 0.0338(8) Uani 1 1 d . . . . .
H33G H -0.030570 0.627936 0.463539 0.041 Uiso 1 1 calc R U . . .
H33H H 0.033120 0.564024 0.476369 0.041 Uiso 1 1 calc R U . . .
C34D C -0.04393(19) 0.53341(17) 0.44833(11) 0.0365(8) Uani 1 1 d . . . . .
H34G H -0.069737 0.526689 0.473957 0.044 Uiso 1 1 calc R U . . .
H34H H -0.077668 0.552158 0.426781 0.044 Uiso 1 1 calc R U . . .
C35D C -0.03374(19) 0.41952(17) 0.42542(10) 0.0340(8) Uani 1 1 d . . . . .
H35G H -0.069110 0.417210 0.447075 0.041 Uiso 1 1 calc R U . . .
H35H H -0.000027 0.373497 0.424448 0.041 Uiso 1 1 calc R U . . .
C36D C -0.06804(19) 0.43518(19) 0.38525(11) 0.0378(8) Uani 1 1 d . . . . .
H36G H -0.091435 0.399139 0.379530 0.045 Uiso 1 1 calc R U . . .
H36H H -0.103308 0.480269 0.386060 0.045 Uiso 1 1 calc R U . . .
C37D C -0.04741(18) 0.46023(18) 0.31556(11) 0.0356(8) Uani 1 1 d . . . . .
H37G H -0.079994 0.506613 0.318308 0.043 Uiso 1 1 calc R U . . .
H37H H -0.073694 0.428119 0.307100 0.043 Uiso 1 1 calc R U . . .
C38D C 0.00812(18) 0.46328(17) 0.28372(10) 0.0326(7) Uani 1 1 d . . . . .
H38G H 0.040974 0.416863 0.281966 0.039 Uiso 1 1 calc R U . . .
H38H H -0.013443 0.475008 0.256776 0.039 Uiso 1 1 calc R U . . .
C39D C 0.0075(2) 0.58128(17) 0.28268(11) 0.0368(8) Uani 1 1 d . . . . .
H39G H -0.038959 0.590280 0.296198 0.044 Uiso 1 1 calc R U . . .
H39H H 0.001789 0.588495 0.252770 0.044 Uiso 1 1 calc R U . . .
C40D C 0.04552(19) 0.62962(17) 0.29796(10) 0.0322(7) Uani 1 1 d . . . . .
H40G H 0.091829 0.621442 0.284287 0.039 Uiso 1 1 calc R U . . .
H40H H 0.019484 0.678217 0.292440 0.039 Uiso 1 1 calc R U . . .
C41D C 0.07319(16) 0.89861(16) 0.38781(10) 0.0273(7) Uani 1 1 d . . . . .
C42D C 0.07348(17) 0.96406(16) 0.37251(10) 0.0287(7) Uani 1 1 d . . . . .
C43D C 0.0589(2) 0.99447(17) 0.41330(11) 0.0379(8) Uani 1 1 d . . . . .
C44D C 0.05909(19) 0.92372(17) 0.43034(11) 0.0336(8) Uani 1 1 d . . . . .
C45D C 0.07021(17) 1.05301(15) 0.31821(10) 0.0282(7) Uani 1 1 d . . . . .
C46D C 0.09129(17) 1.06266(16) 0.27781(10) 0.0307(7) Uani 1 1 d . . . . .
H46D H 0.115749 1.024256 0.262263 0.037 Uiso 1 1 calc R U . . .
C47D C 0.07631(18) 1.12852(17) 0.26058(11) 0.0329(7) Uani 1 1 d . . . . .
C48D C 0.03956(19) 1.18520(17) 0.28304(12) 0.0369(8) Uani 1 1 d . . . . .
H48D H 0.028442 1.230413 0.270925 0.044 Uiso 1 1 calc R U . . .
C49D C 0.01972(18) 1.17435(17) 0.32310(12) 0.0359(8) Uani 1 1 d . . . . .
C50D C 0.03423(18) 1.10905(16) 0.34121(11) 0.0324(7) Uani 1 1 d . . . . .
H50D H 0.019975 1.102432 0.368804 0.039 Uiso 1 1 calc R U . . .
C51D C 0.0939(2) 1.13930(19) 0.21660(12) 0.0429(9) Uani 1 1 d . . . . .
C52D C -0.0189(2) 1.23333(19) 0.34865(13) 0.0467(10) Uani 1 1 d . . . . .
N1_7 N 0.6670(6) 0.0164(5) 0.4345(3) 0.099(3) Uani 0.5 1 d D . P . .
C1_7 C 0.6976(5) 0.0566(5) 0.4310(3) 0.060(2) Uani 0.5 1 d D . P . .
C2_7 C 0.7320(6) 0.1102(6) 0.4233(6) 0.120(6) Uani 0.5 1 d D . P . .
H2A_7 H 0.780269 0.089564 0.414878 0.181 Uiso 0.5 1 calc R U P . .
H2B_7 H 0.730318 0.135917 0.448366 0.181 Uiso 0.5 1 calc R U P . .
H2C_7 H 0.708751 0.141686 0.401535 0.181 Uiso 0.5 1 calc R U P . .
N1_8 N 0.8630(4) -0.0780(3) 0.42988(16) 0.112(2) Uani 1 1 d . . . . .
C1_8 C 0.8734(3) -0.0386(3) 0.45014(16) 0.0704(14) Uani 1 1 d . . . . .
C2_8 C 0.8896(3) 0.0103(3) 0.47720(16) 0.0719(14) Uani 1 1 d . . . . .
H2A_8 H 0.916592 -0.014976 0.499926 0.108 Uiso 1 1 calc R U . . .
H2B_8 H 0.846560 0.041073 0.488023 0.108 Uiso 1 1 calc R U . . .
H2C_8 H 0.916542 0.037657 0.461867 0.108 Uiso 1 1 calc R U . . .
N1_9 N 0.7697(3) 0.0392(2) 0.01858(12) 0.0703(11) Uani 1 1 d . . . . .
C1_9 C 0.8222(3) 0.0503(3) 0.01779(13) 0.0603(12) Uani 1 1 d . . . . .
C2_9 C 0.8915(4) 0.0627(4) 0.01635(16) 0.090(2) Uani 1 1 d . . . . .
H2A_9 H 0.925139 0.023031 0.004301 0.135 Uiso 1 1 calc R U . . .
H2B_9 H 0.904706 0.068728 0.044182 0.135 Uiso 1 1 calc R U . . .
H2C_9 H 0.890614 0.104420 -0.000390 0.135 Uiso 1 1 calc R U . . .
N1_10 N 0.5971(3) 0.1849(3) 0.06117(15) 0.0849(14) Uani 1 1 d . . . . .
C1_10 C 0.6478(3) 0.2000(3) 0.05533(15) 0.0651(13) Uani 1 1 d . . . . .
C2_10 C 0.7120(4) 0.2171(3) 0.04828(19) 0.098(2) Uani 1 1 d . . . . .
H2A_10 H 0.737343 0.210038 0.073735 0.147 Uiso 1 1 calc R U . . .
H2B_10 H 0.703100 0.265640 0.039048 0.147 Uiso 1 1 calc R U . . .
H2C_10 H 0.739557 0.187500 0.027202 0.147 Uiso 1 1 calc R U . . .
N1_11 N 0.1385(2) 0.2527(2) -0.00338(13) 0.0643(10) Uani 1 1 d . . . . .
C1_11 C 0.1599(2) 0.1981(2) 0.00738(14) 0.0547(11) Uani 1 1 d . . . . .
C2_11 C 0.1915(5) 0.1276(3) 0.0202(2) 0.118(3) Uani 1 1 d . . . . .
H2A_11 H 0.217789 0.102400 -0.002912 0.176 Uiso 1 1 calc R U . . .
H2B_11 H 0.155519 0.105410 0.029792 0.176 Uiso 1 1 calc R U . . .
H2C_11 H 0.222790 0.126980 0.042540 0.176 Uiso 1 1 calc R U . . .
N1_12 N -0.1339(4) 0.6696(4) 0.3508(3) 0.154(3) Uani 1 1 d . U . . .
C1_12 C -0.1244(3) 0.7189(4) 0.3648(2) 0.098(2) Uani 1 1 d . . . . .
C2_12 C -0.1118(2) 0.7805(3) 0.38025(17) 0.0675(13) Uani 1 1 d . U . . .
H2A_12 H -0.114140 0.814837 0.357854 0.101 Uiso 1 1 calc R U . . .
H2B_12 H -0.065804 0.769036 0.391916 0.101 Uiso 1 1 calc R U . . .
H2C_12 H -0.146885 0.799376 0.401519 0.101 Uiso 1 1 calc R U . . .
N1_13 N -0.1259(3) 0.7516(3) 0.48475(18) 0.1009(18) Uani 1 1 d . U . . .
C1_13 C -0.0866(4) 0.7766(3) 0.5001(2) 0.0877(18) Uani 1 1 d . U . . .
C2_13 C -0.0382(4) 0.8080(4) 0.5194(2) 0.104(2) Uani 1 1 d . U . . .
H2A_13 H -0.062647 0.838083 0.541200 0.156 Uiso 1 1 calc R U . . .
H2B_13 H -0.019275 0.835356 0.498802 0.156 Uiso 1 1 calc R U . . .
H2C_13 H -0.000469 0.771613 0.531040 0.156 Uiso 1 1 calc R U . . .
N1_14 N 0.2999(4) 0.2814(4) 0.0923(3) 0.085(2) Uani 0.65 1 d D . P L 1
C1_14 C 0.3584(4) 0.2742(3) 0.0959(2) 0.0578(17) Uani 0.65 1 d D . P L 1
C2_14 C 0.4312(5) 0.2620(8) 0.1035(7) 0.090(7) Uani 0.65 1 d D . P L 1
H2A_14 H 0.436691 0.285220 0.128453 0.135 Uiso 0.65 1 calc R U P L 1
H2B_14 H 0.454094 0.280143 0.080277 0.135 Uiso 0.65 1 calc R U P L 1
H2C_14 H 0.452193 0.212178 0.107034 0.135 Uiso 0.65 1 calc R U P L 1
N1B_14 N 0.4271(8) 0.1450(6) 0.1362(4) 0.071(4) Uiso 0.35 1 d D . P M 2
C1B_14 C 0.4287(6) 0.1966(5) 0.1216(4) 0.048(3) Uiso 0.35 1 d D . P M 2
C2B_14 C 0.4321(6) 0.2620(8) 0.1013(7) 0.029(5) Uiso 0.35 1 d D . P M 2
H2B1_14 H 0.469033 0.253130 0.080060 0.044 Uiso 0.35 1 calc R U P M 2
H2B2_14 H 0.441664 0.292720 0.121510 0.044 Uiso 0.35 1 calc R U P M 2
H2B3_14 H 0.387773 0.284021 0.088781 0.044 Uiso 0.35 1 calc R U P M 2
N1C_14 N 0.4003(4) 0.1162(4) 0.1445(2) 0.080(2) Uani 0.65 1 d D . P N 1
C1C_14 C 0.3411(4) 0.1273(4) 0.1445(3) 0.073(2) Uani 0.65 1 d D U P N 1
C2C_14 C 0.2667(4) 0.1434(4) 0.1429(4) 0.080(3) Uani 0.65 1 d D U P N 1
H2C1_14 H 0.252224 0.162316 0.115626 0.119 Uiso 0.65 1 calc R U P N 1
H2C2_14 H 0.245750 0.177512 0.163506 0.119 Uiso 0.65 1 calc R U P N 1
H2C3_14 H 0.251782 0.101228 0.148497 0.119 Uiso 0.65 1 calc R U P N 1
N1D_14 N 0.2664(7) 0.2464(6) 0.0838(4) 0.067(3) Uiso 0.35 1 d D . P O 2
C1D_14 C 0.2574(7) 0.2042(6) 0.1065(4) 0.054(3) Uiso 0.35 1 d D . P O 2
C2D_14 C 0.2400(13) 0.1474(10) 0.1293(7) 0.098(8) Uiso 0.35 1 d D . P O 2
H2D1_14 H 0.219912 0.163173 0.156238 0.148 Uiso 0.35 1 calc R U P O 2
H2D2_14 H 0.281922 0.109491 0.132933 0.148 Uiso 0.35 1 calc R U P O 2
H2D3_14 H 0.206442 0.131189 0.114309 0.148 Uiso 0.35 1 calc R U P O 2
N1_15 N 0.0898(7) 0.2040(6) 0.1062(3) 0.102(3) Uani 0.55 1 d . U P P 2
C1_15 C 0.0239(13) 0.2142(11) 0.0871(7) 0.123(7) Uani 0.55 1 d . U P P 2
C2_15 C -0.0151(14) 0.1976(15) 0.0676(9) 0.192(12) Uani 0.55 1 d . U P P 2
H2A_15 H -0.007062 0.208440 0.038643 0.288 Uiso 0.55 1 calc R U P P 2
H2B_15 H -0.062303 0.222401 0.076186 0.288 Uiso 0.55 1 calc R U P P 2
H2C_15 H -0.009172 0.147734 0.071478 0.288 Uiso 0.55 1 calc R U P P 2
N1B_15 N -0.0822(8) 0.2077(12) 0.0843(7) 0.185(8) Uiso 0.45 1 d D . P Q 1
C1B_15 C -0.0248(8) 0.2110(11) 0.0840(7) 0.102(6) Uiso 0.45 1 d D . P Q 1
C2B_15 C 0.0473(7) 0.2023(8) 0.0945(5) 0.060(3) Uiso 0.45 1 d D . P Q 1
H2B1_15 H 0.052903 0.189576 0.123601 0.090 Uiso 0.45 1 calc R U P Q 1
H2B2_15 H 0.059862 0.245699 0.088699 0.090 Uiso 0.45 1 calc R U P Q 1
H2B3_15 H 0.077489 0.165694 0.078044 0.090 Uiso 0.45 1 calc R U P Q 1
N1_16 N 0.1162(5) 0.6913(5) 0.5329(2) 0.080(3) Uani 0.55 1 d D . P R 1
C1_16 C 0.1301(7) 0.7415(5) 0.5375(3) 0.091(4) Uani 0.55 1 d D . P R 1
C2_16 C 0.1484(10) 0.8062(6) 0.5403(4) 0.141(6) Uani 0.55 1 d D U P R 1
H2A_16 H 0.166613 0.818682 0.513692 0.211 Uiso 0.55 1 calc R U P R 1
H2B_16 H 0.183758 0.801036 0.560881 0.211 Uiso 0.55 1 calc R U P R 1
H2C_16 H 0.107288 0.842617 0.548411 0.211 Uiso 0.55 1 calc R U P R 1
N1B_16 N 0.1554(5) 0.6401(7) 0.5263(4) 0.086(3) Uiso 0.45 1 d D . P S 2
C1B_16 C 0.2133(5) 0.6382(6) 0.5304(4) 0.066(3) Uiso 0.45 1 d D . P S 2
C2B_16 C 0.2880(5) 0.6052(9) 0.5342(5) 0.089(6) Uiso 0.45 1 d D . P S 2
H2B1_16 H 0.299216 0.598549 0.563184 0.134 Uiso 0.45 1 calc R U P S 2
H2B2_16 H 0.314513 0.634837 0.520664 0.134 Uiso 0.45 1 calc R U P S 2
H2B3_16 H 0.299990 0.560280 0.521110 0.134 Uiso 0.45 1 calc R U P S 2
N1C_16 N 0.2841(6) 0.6290(8) 0.5335(4) 0.045(3) Uiso 0.3 1 d D . P T 3
C1C_16 C 0.2782(12) 0.6760(10) 0.5520(6) 0.095(6) Uiso 0.3 1 d D . P T 3
C2C_16 C 0.2732(17) 0.7349(12) 0.5773(8) 0.139(10) Uiso 0.3 1 d D . P T 3
H2C1_16 H 0.264637 0.722449 0.605952 0.209 Uiso 0.3 1 calc R U P T 3
H2C2_16 H 0.234917 0.773492 0.568255 0.209 Uiso 0.3 1 calc R U P T 3
H2C3_16 H 0.316505 0.748602 0.574744 0.209 Uiso 0.3 1 calc R U P T 3
N1D_16 N 0.2573(12) 0.5472(10) 0.5584(7) 0.096(6) Uiso 0.25 1 d D . P U 4
C1D_16 C 0.2418(11) 0.5013(9) 0.5747(6) 0.069(5) Uiso 0.25 1 d D . P U 4
C2D_16 C 0.2397(16) 0.4333(11) 0.5919(9) 0.107(9) Uiso 0.25 1 d D . P U 4
H2D1_16 H 0.220441 0.409040 0.571933 0.161 Uiso 0.25 1 calc R U P U 4
H2D2_16 H 0.210515 0.439216 0.617000 0.161 Uiso 0.25 1 calc R U P U 4
H2D3_16 H 0.286613 0.406224 0.598239 0.161 Uiso 0.25 1 calc R U P U 4


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
S1AB O2AB 1.465(2) . ?
S1AB O3AB 1.470(2) . ?
S1AB O4AB 1.484(2) . ?
S1AB O1AB 1.486(2) . ?
K1A O2A 2.778(2) . ?
K1A O1A 2.820(2) . ?
K1A O3A 2.826(3) . ?
K1A O11A 2.831(2) . ?
K1A O10A 2.836(2) . ?
K1A O12A 2.897(2) . ?
K1A O9A 2.912(2) . ?
K1A O5A 2.924(2) . ?
K1A O8A 2.945(2) . ?
K1A O4A 2.965(3) . ?
K1A C29A 3.443(3) . ?
K1A C30A 3.461(3) . ?
N1A C15A 1.340(4) . ?
N1A C1A 1.422(4) . ?
N1A H1NA 0.77(3) . ?
O1A C4A 1.374(4) . ?
O1A C7A 1.447(4) . ?
C1A C6A 1.381(5) . ?
C1A C2A 1.407(4) . ?
C2A C3A 1.375(4) . ?
C2A H2A 0.9500 . ?
O2A C9A 1.425(4) . ?
O2A C8A 1.425(4) . ?
N2A C16A 1.347(4) . ?
N2A C19A 1.399(4) . ?
N2A H2NA 0.91(4) . ?
C3A O5A 1.386(4) . ?
C3A C4A 1.413(4) . ?
N3A C41A 1.341(4) . ?
N3A C27A 1.417(4) . ?
N3A H3NA 0.92(4) . ?
O3A C11A 1.416(5) . ?
O3A C10A 1.426(4) . ?
C4A C5A 1.374(5) . ?
N4A C42A 1.357(4) . ?
N4A C45A 1.395(4) . ?
N4A H4NA 0.84(5) . ?
O4A C13A 1.414(4) . ?
O4A C12A 1.439(4) . ?
C5A C6A 1.400(5) . ?
C5A H5A 0.9500 . ?
O5A C14A 1.421(4) . ?
C6A H6A 0.9500 . ?
O6A C18A 1.208(4) . ?
C7A C8A 1.498(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
O7A C17A 1.231(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
O8A C30A 1.379(4) . ?
O8A C33A 1.434(4) . ?
C9A C10A 1.500(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
O9A C34A 1.419(4) . ?
O9A C35A 1.429(4) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
F10A C52A 1.341(4) . ?
O10A C37A 1.426(4) . ?
O10A C36A 1.428(4) . ?
C11A C12A 1.507(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
F11A C52A 1.337(4) . ?
O11A C38A 1.425(4) . ?
O11A C39A 1.436(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
F12A C52A 1.322(4) . ?
O12A C29A 1.364(3) . ?
O12A C40A 1.457(4) . ?
C13A C14A 1.508(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
O13A C44A 1.202(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
O14A C43A 1.232(4) . ?
C15A C16A 1.400(4) . ?
C15A C18A 1.502(5) . ?
C16A C17A 1.470(5) . ?
C17A C18A 1.511(5) . ?
C19A C20A 1.395(5) . ?
C19A C24A 1.414(5) . ?
C20A C21I 1.397(5) . ?
C20A C21A 1.397(5) . ?
C20A C21E 1.397(5) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.390(5) . ?
C21A C25A 1.498(8) . ?
C25A F2A 1.298(12) . ?
C25A F1A 1.379(11) . ?
C25A F3A 1.450(8) . ?
C21E C22A 1.390(5) . ?
C21E C25E 1.539(11) . ?
C25E F1E 1.290(13) . ?
C25E F2E 1.377(15) . ?
C25E F3E 1.410(12) . ?
C21I C22A 1.390(5) . ?
C21I C25I 1.510(16) . ?
C25I F2I 1.32(2) . ?
C25I F1I 1.329(18) . ?
C25I F3I 1.440(18) . ?
C22A C23A 1.387(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(5) . ?
C23A C26E 1.498(6) . ?
C23A C26A 1.498(6) . ?
C24A H24A 0.9500 . ?
C26A F6A 1.206(6) . ?
C26A F5A 1.284(6) . ?
C26A F4A 1.485(8) . ?
C26E F6E 1.225(9) . ?
C26E F5E 1.229(11) . ?
C26E F4E 1.497(11) . ?
C27A C32A 1.390(4) . ?
C27A C28A 1.394(4) . ?
C28A C29A 1.379(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.411(4) . ?
C30A C31A 1.373(4) . ?
C31A C32A 1.410(4) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.509(4) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.495(5) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.505(5) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.487(4) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.413(4) . ?
C41A C44A 1.497(4) . ?
C42A C43A 1.459(5) . ?
C43A C44A 1.513(5) . ?
C45A C50A 1.394(5) . ?
C45A C46A 1.405(5) . ?
C46A C47A 1.388(5) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.394(5) . ?
C47A C51E 1.492(5) . ?
C47A C51A 1.492(5) . ?
C48A C49A 1.386(5) . ?
C48A H48A 0.9500 . ?
C49A C50A 1.382(5) . ?
C49A C52A 1.508(5) . ?
C50A H50A 0.9500 . ?
C51A F9A 1.301(6) . ?
C51A F7A 1.321(6) . ?
C51A F8A 1.377(6) . ?
C51E F7E 1.266(11) . ?
C51E F9E 1.279(12) . ?
C51E F8E 1.362(9) . ?
F1B C25B 1.329(4) . ?
K1B O3F 2.61(2) . ?
K1B O1F 2.651(12) . ?
K1B O1B 2.733(3) . ?
K1B O2B 2.741(3) . ?
K1B O9B 2.761(2) . ?
K1B O10B 2.828(2) . ?
K1B O3B 2.829(4) . ?
K1B O11B 2.850(3) . ?
K1B O2F 2.89(2) . ?
K1B O12B 2.929(2) . ?
K1B O5B 2.945(2) . ?
K1B O8B 2.979(2) . ?
N1B C15B 1.328(4) . ?
N1B C1B 1.429(4) . ?
N1B H1NB 0.957(10) . ?
C1B C6B 1.370(5) . ?
C1B C2B 1.387(4) . ?
C2B C3B 1.368(4) . ?
C2B H2B 0.9500 . ?
C3B O5B 1.370(4) . ?
C3B C4B 1.396(5) . ?
C3B C4F 1.396(5) . ?
C5B C4F 1.366(5) . ?
C5B C4B 1.366(5) . ?
C5B C6B 1.407(5) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C4B O1B 1.385(4) . ?
O1B C7B 1.430(5) . ?
C7B C8B 1.505(8) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B O2B 1.406(7) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
O2B C9B 1.438(6) . ?
C9B C10B 1.467(8) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B O3B 1.429(6) . ?
C10B H10C 0.9900 . ?
C10B H10X 0.9900 . ?
O3B C11B 1.461(8) . ?
C11B C12B 1.484(10) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B O4B 1.423(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
O4B C13B 1.435(5) . ?
C4F O1F 1.429(12) . ?
O1F C7F 1.458(15) . ?
C7F C8F 1.499(18) . ?
C7F H7K 0.9900 . ?
C7F H7L 0.9900 . ?
C8F O2F 1.391(17) . ?
C8F H8K 0.9900 . ?
C8F H8L 0.9900 . ?
O2F C9F 1.448(16) . ?
C9F C10F 1.506(16) . ?
C9F H9K 0.9900 . ?
C9F H9L 0.9900 . ?
C10F O3F 1.386(17) . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
O3F C11F 1.426(19) . ?
C11F C12F 1.504(18) . ?
C11F H11K 0.9900 . ?
C11F H11L 0.9900 . ?
C12F O4F 1.452(17) . ?
C12F H12K 0.9900 . ?
C12F H12L 0.9900 . ?
O4F C13B 1.435(5) . ?
C13B C14B 1.501(6) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B O5B 1.419(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
F2B C25B 1.352(4) . ?
N2B C16B 1.349(4) . ?
N2B C19B 1.399(4) . ?
N2B H2NB 0.76(4) . ?
N3B C41B 1.335(4) . ?
N3B C27B 1.411(4) . ?
N3B H3NB 0.92(3) . ?
F3B C25B 1.323(4) . ?
F4B C26B 1.336(5) . ?
N4B C42B 1.366(4) . ?
N4B C45B 1.390(4) . ?
N4B H4NB 0.941(10) . ?
F5B C26B 1.331(5) . ?
F6B C26B 1.333(5) . ?
O6B C18B 1.215(4) . ?
F7B C51B 1.315(4) . ?
O7B C17B 1.213(4) . ?
F8B C51B 1.323(4) . ?
O8B C30B 1.374(4) . ?
O8B C33B 1.429(4) . ?
O9B C34B 1.417(4) . ?
O9B C35B 1.427(4) . ?
F9B C51B 1.348(4) . ?
O10B C36B 1.407(4) . ?
O10B C37B 1.429(5) . ?
O11B C39B 1.431(4) . ?
O11B C38B 1.432(4) . ?
O12B C29B 1.368(4) . ?
O12B C40B 1.432(4) . ?
O13B C44B 1.213(4) . ?
O14B C43B 1.224(4) . ?
C15B C16B 1.402(4) . ?
C15B C18B 1.478(5) . ?
C16B C17B 1.470(5) . ?
C17B C18B 1.515(5) . ?
C19B C24B 1.390(4) . ?
C19B C20B 1.398(4) . ?
C20B C21B 1.384(4) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.372(5) . ?
C21B C25B 1.494(5) . ?
C22B C23B 1.386(5) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.382(5) . ?
C23B C26B 1.486(5) . ?
C24B H24B 0.9500 . ?
C27B C32B 1.372(4) . ?
C27B C28B 1.402(4) . ?
C28B C29B 1.370(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.401(4) . ?
C30B C31B 1.376(4) . ?
C31B C32B 1.391(4) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.496(4) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.515(6) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.506(5) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.513(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.400(4) . ?
C41B C44B 1.481(5) . ?
C42B C43B 1.455(5) . ?
C43B C44B 1.518(5) . ?
C45B C50B 1.389(4) . ?
C45B C46B 1.396(5) . ?
C46B C47B 1.392(5) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.373(5) . ?
C47B C51B 1.501(5) . ?
C48B C49B 1.380(5) . ?
C48B H48B 0.9500 . ?
C49B C50B 1.392(5) . ?
C49B C52F 1.483(5) . ?
C49B C52B 1.483(5) . ?
C50B H50B 0.9500 . ?
C52B F12B 1.311(5) . ?
C52B F11B 1.344(5) . ?
C52B F10B 1.354(5) . ?
C52F F11F 1.249(14) . ?
C52F F12F 1.313(17) . ?
C52F F10F 1.417(12) . ?
S1CD O2CD 1.471(2) . ?
S1CD O4CD 1.472(2) . ?
S1CD O1CD 1.473(2) . ?
S1CD O3CD 1.493(2) . ?
C1C C6C 1.382(5) . ?
C1C C2C 1.401(5) . ?
C1C N1C 1.414(4) . ?
N1C C15C 1.339(4) . ?
N1C H1NC 0.86(4) . ?
K1C O8C 2.769(3) . ?
K1C O9C 2.773(3) . ?
K1C O10C 2.826(3) . ?
K1C O2C 2.839(3) . ?
K1C O3C 2.864(3) . ?
K1C O1C 2.890(2) . ?
K1C O4C 2.905(2) . ?
K1C O5C 2.909(2) . ?
K1C O12C 3.009(3) . ?
K1C O11C 3.016(2) . ?
K1C C4C 3.453(3) . ?
K1C C3C 3.464(3) . ?
F1C C25C 1.319(6) . ?
O1C C4C 1.385(4) . ?
O1C C7C 1.415(4) . ?
C2C C3C 1.377(5) . ?
C2C H2C 0.9500 . ?
N2C C16C 1.362(5) . ?
N2C C19C 1.393(4) . ?
N2C H2NC 0.78(4) . ?
F2C C25C 1.304(6) . ?
O2C C8C 1.414(4) . ?
O2C C9C 1.447(5) . ?
C3C O5C 1.373(4) . ?
C3C C4C 1.397(4) . ?
O3C C10C 1.419(4) . ?
O3C C11C 1.440(4) . ?
F3C C25C 1.324(5) . ?
N3C C41C 1.336(5) . ?
N3C C27C 1.425(5) . ?
N3C H3NC 0.92(4) . ?
C4C C5C 1.378(5) . ?
O4C C13C 1.436(4) . ?
O4C C12C 1.439(4) . ?
N4C C42C 1.351(5) . ?
N4C C45C 1.420(5) . ?
N4C H4NC 0.69(4) . ?
C5C C6C 1.405(5) . ?
C5C H5C 0.9500 . ?
O5C C14C 1.438(4) . ?
C6C H6C 0.9500 . ?
O6C C18C 1.222(4) . ?
C7C C8C 1.516(5) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
O7C C17C 1.216(4) . ?
F7C C51C 1.332(5) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
F8C C51C 1.347(5) . ?
O8C C30C 1.377(4) . ?
O8C C33C 1.403(5) . ?
C9C C10C 1.498(6) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
F9C C51C 1.323(5) . ?
O9C C34C 1.402(5) . ?
O9C C35C 1.432(5) . ?
C10C H10D 0.9900 . ?
C10C H10E 0.9900 . ?
F10C C52C 1.360(8) . ?
O10C C36C 1.417(5) . ?
O10C C37C 1.418(5) . ?
C11C C12C 1.497(5) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
F11C C52C 1.355(8) . ?
O11C C39C 1.416(5) . ?
O11C C38C 1.437(5) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
F12C C52C 1.319(6) . ?
O12C C29C 1.365(4) . ?
O12C C40C 1.430(4) . ?
C13C C14C 1.512(5) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
O13C C44C 1.212(5) . ?
C14C H14E 0.9900 . ?
C14C H14F 0.9900 . ?
O14C C43C 1.219(5) . ?
C15C C16C 1.403(5) . ?
C15C C18C 1.490(5) . ?
C16C C17C 1.467(5) . ?
C17C C18C 1.515(5) . ?
C19C C20C 1.395(5) . ?
C19C C24C 1.402(5) . ?
C20C C21C 1.387(5) . ?
C20C H20C 0.9500 . ?
C21C C22C 1.387(6) . ?
C21C C25C 1.494(6) . ?
C22C C23G 1.394(6) . ?
C22C C23C 1.394(6) . ?
C22C H22C 0.9500 . ?
C24C C23G 1.381(5) . ?
C24C C23C 1.381(5) . ?
C24C H24C 0.9500 . ?
C23C C26C 1.515(11) . ?
C26C F6C 1.299(11) . ?
C26C F4C 1.345(15) . ?
C26C F5C 1.350(14) . ?
C23G C26G 1.485(12) . ?
C26G F6G 1.294(11) . ?
C26G F5G 1.318(14) . ?
C26G F4G 1.368(15) . ?
C27C C32C 1.378(5) . ?
C27C C28C 1.392(5) . ?
C28C C29C 1.386(5) . ?
C28C H28C 0.9500 . ?
C29C C30C 1.402(5) . ?
C30C C31C 1.371(5) . ?
C31C C32C 1.400(5) . ?
C31C H31C 0.9500 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.487(7) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C C36C 1.496(6) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C37C C38C 1.478(6) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C C40C 1.499(6) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C41C C42C 1.402(5) . ?
C41C C44C 1.482(5) . ?
C42C C43C 1.461(5) . ?
C43C C44C 1.507(6) . ?
C45C C46C 1.377(5) . ?
C45C C50C 1.378(5) . ?
C46C C47C 1.394(5) . ?
C46C H46C 0.9500 . ?
C47C C48C 1.397(6) . ?
C47C C51C 1.479(6) . ?
C48C C49C 1.379(6) . ?
C48C H48C 0.9500 . ?
C49C C50C 1.395(6) . ?
C49C C52C 1.497(7) . ?
C50C H50C 0.9500 . ?
C1D C6D 1.380(4) . ?
C1D C2D 1.390(4) . ?
C1D N1D 1.406(4) . ?
O1D C4D 1.367(4) . ?
O1D C7D 1.431(4) . ?
O1D K1D 2.926(2) . ?
F1D C25D 1.326(4) . ?
K1D O8D 2.728(2) . ?
K1D O3D 2.754(2) . ?
K1D O10D 2.778(2) . ?
K1D O9D 2.800(2) . ?
K1D O2D 2.840(2) . ?
K1D O5D 2.896(2) . ?
K1D O12D 2.901(2) . ?
K1D O4D 2.920(2) . ?
K1D O11D 2.947(2) . ?
K1D C3D 3.436(3) . ?
K1D C4D 3.454(3) . ?
N1D C15D 1.339(4) . ?
N1D H1ND 0.92(4) . ?
C2D C3D 1.371(4) . ?
C2D H2D 0.9500 . ?
O2D C9D 1.424(4) . ?
O2D C8D 1.430(4) . ?
F2D C25D 1.321(4) . ?
N2D C16D 1.343(4) . ?
N2D C19D 1.392(4) . ?
N2D H2ND 0.94(4) . ?
N3D C41D 1.334(4) . ?
N3D C27D 1.410(4) . ?
N3D H3ND 0.85(4) . ?
F3D C25D 1.358(4) . ?
O3D C11D 1.426(4) . ?
O3D C10D 1.432(4) . ?
C3D O5D 1.356(4) . ?
C3D C4D 1.413(4) . ?
N4D C42D 1.350(4) . ?
N4D C45D 1.397(4) . ?
N4D H4ND 0.95(5) . ?
O4D C13D 1.431(4) . ?
O4D C12D 1.432(4) . ?
C4D C5D 1.368(4) . ?
O5D C14D 1.444(4) . ?
C5D C6D 1.392(4) . ?
C5D H5D 0.9500 . ?
O6D C18D 1.217(4) . ?
C6D H6D 0.9500 . ?
F7D C51D 1.330(4) . ?
O7D C17D 1.225(4) . ?
C7D C8D 1.494(4) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
F8D C51D 1.330(5) . ?
O8D C30D 1.363(4) . ?
O8D C33D 1.431(4) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
F9D C51D 1.351(5) . ?
O9D C34D 1.422(4) . ?
O9D C35D 1.437(4) . ?
C9D C10D 1.493(5) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
F10D C52D 1.334(4) . ?
O10D C37D 1.419(4) . ?
O10D C36D 1.436(4) . ?
C10D H10F 0.9900 . ?
C10D H10G 0.9900 . ?
F11D C52D 1.336(5) . ?
O11D C39D 1.419(4) . ?
O11D C38D 1.433(4) . ?
C11D C12D 1.505(5) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
F12D C52D 1.333(5) . ?
O12D C29D 1.369(4) . ?
O12D C40D 1.425(4) . ?
C12D H12G 0.9900 . ?
C12D H12H 0.9900 . ?
O13D C44D 1.208(4) . ?
C13D C14D 1.492(4) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
O14D C43D 1.216(4) . ?
C14D H14G 0.9900 . ?
C14D H14H 0.9900 . ?
C15D C16D 1.394(4) . ?
C15D C18D 1.491(5) . ?
C16D C17D 1.467(5) . ?
C17D C18D 1.502(5) . ?
C19D C24D 1.393(5) . ?
C19D C20D 1.394(5) . ?
C20D C21D 1.374(4) . ?
C20D H20D 0.9500 . ?
C21D C22D 1.393(5) . ?
C21D C25D 1.487(5) . ?
C22D C23D 1.384(5) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.377(5) . ?
C23D C26L 1.504(5) . ?
C23D C26D 1.504(5) . ?
C23D C26H 1.504(5) . ?
C24D H24D 0.9500 . ?
C26D F4D 1.260(6) . ?
C26D F6D 1.311(5) . ?
C26D F5D 1.402(6) . ?
C26H F5H 1.274(8) . ?
C26H F6H 1.318(8) . ?
C26H F4H 1.434(9) . ?
C26L F6L 1.312(9) . ?
C26L F5L 1.364(9) . ?
C26L F4L 1.367(10) . ?
C27D C32D 1.374(5) . ?
C27D C28D 1.395(4) . ?
C28D C29D 1.369(4) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.402(4) . ?
C30D C31D 1.379(4) . ?
C31D C32D 1.392(5) . ?
C31D H31D 0.9500 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.507(5) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D H34G 0.9900 . ?
C34D H34H 0.9900 . ?
C35D C36D 1.492(5) . ?
C35D H35G 0.9900 . ?
C35D H35H 0.9900 . ?
C36D H36G 0.9900 . ?
C36D H36H 0.9900 . ?
C37D C38D 1.505(5) . ?
C37D H37G 0.9900 . ?
C37D H37H 0.9900 . ?
C38D H38G 0.9900 . ?
C38D H38H 0.9900 . ?
C39D C40D 1.498(5) . ?
C39D H39G 0.9900 . ?
C39D H39H 0.9900 . ?
C40D H40G 0.9900 . ?
C40D H40H 0.9900 . ?
C41D C42D 1.390(4) . ?
C41D C44D 1.488(5) . ?
C42D C43D 1.475(5) . ?
C43D C44D 1.505(5) . ?
C45D C46D 1.392(5) . ?
C45D C50D 1.394(5) . ?
C46D C47D 1.379(5) . ?
C46D H46D 0.9500 . ?
C47D C48D 1.397(5) . ?
C47D C51D 1.487(5) . ?
C48D C49D 1.379(5) . ?
C48D H48D 0.9500 . ?
C49D C50D 1.380(5) . ?
C49D C52D 1.495(5) . ?
C50D H50D 0.9500 . ?
N1_7 C1_7 1.140(7) . ?
C1_7 C2_7 1.434(8) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
N1_8 C1_8 1.120(6) . ?
C1_8 C2_8 1.455(7) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
N1_9 C1_9 1.134(6) . ?
C1_9 C2_9 1.476(8) . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
N1_10 C1_10 1.143(7) . ?
C1_10 C2_10 1.427(8) . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
N1_11 C1_11 1.115(6) . ?
C1_11 C2_11 1.443(7) . ?
C2_11 H2A_11 0.9800 . ?
C2_11 H2B_11 0.9800 . ?
C2_11 H2C_11 0.9800 . ?
N1_12 C1_12 1.172(9) . ?
C1_12 C2_12 1.442(9) . ?
C2_12 H2A_12 0.9800 . ?
C2_12 H2B_12 0.9800 . ?
C2_12 H2C_12 0.9800 . ?
N1_13 C1_13 1.181(9) . ?
C1_13 C2_13 1.466(10) . ?
C2_13 H2A_13 0.9800 . ?
C2_13 H2B_13 0.9800 . ?
C2_13 H2C_13 0.9800 . ?
N1_14 C1_14 1.156(6) . ?
C1_14 C2_14 1.446(8) . ?
C2_14 H2A_14 0.9800 . ?
C2_14 H2B_14 0.9800 . ?
C2_14 H2C_14 0.9800 . ?
N1B_14 C1B_14 1.132(8) . ?
C1B_14 C2B_14 1.465(8) . ?
C2B_14 H2B1_14 0.9800 . ?
C2B_14 H2B2_14 0.9800 . ?
C2B_14 H2B3_14 0.9800 . ?
N1C_14 C1C_14 1.149(7) . ?
C1C_14 C2C_14 1.443(7) . ?
C2C_14 H2C1_14 0.9800 . ?
C2C_14 H2C2_14 0.9800 . ?
C2C_14 H2C3_14 0.9800 . ?
N1D_14 C1D_14 1.152(8) . ?
C1D_14 C2D_14 1.451(8) . ?
C2D_14 H2D1_14 0.9800 . ?
C2D_14 H2D2_14 0.9800 . ?
C2D_14 H2D3_14 0.9800 . ?
N1_15 C1_15 1.45(2) . ?
C1_15 C2_15 1.15(3) . ?
C2_15 H2A_15 0.9800 . ?
C2_15 H2B_15 0.9800 . ?
C2_15 H2C_15 0.9800 . ?
N1B_15 C1B_15 1.171(9) . ?
C1B_15 C2B_15 1.465(9) . ?
C2B_15 H2B1_15 0.9800 . ?
C2B_15 H2B2_15 0.9800 . ?
C2B_15 H2B3_15 0.9800 . ?
N1_16 C1_16 1.133(7) . ?
C1_16 C2_16 1.451(8) . ?
C2_16 H2A_16 0.9800 . ?
C2_16 H2B_16 0.9800 . ?
C2_16 H2C_16 0.9800 . ?
N1B_16 C1B_16 1.166(8) . ?
C1B_16 C2B_16 1.479(8) . ?
C2B_16 H2B1_16 0.9800 . ?
C2B_16 H2B2_16 0.9800 . ?
C2B_16 H2B3_16 0.9800 . ?
N1C_16 C1C_16 1.121(8) . ?
C1C_16 C2C_16 1.450(8) . ?
C2C_16 H2C1_16 0.9800 . ?
C2C_16 H2C2_16 0.9800 . ?
C2C_16 H2C3_16 0.9800 . ?
N1D_16 C1D_16 1.153(8) . ?
C1D_16 C2D_16 1.467(9) . ?
C2D_16 H2D1_16 0.9800 . ?
C2D_16 H2D2_16 0.9800 . ?
C2D_16 H2D3_16 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
O2AB S1AB O3AB 109.96(13) . . ?
O2AB S1AB O4AB 109.16(12) . . ?
O3AB S1AB O4AB 109.85(13) . . ?
O2AB S1AB O1AB 109.53(13) . . ?
O3AB S1AB O1AB 108.45(13) . . ?
O4AB S1AB O1AB 109.87(13) . . ?
O2A K1A O1A 59.48(7) . . ?
O2A K1A O3A 61.01(7) . . ?
O1A K1A O3A 97.04(8) . . ?
O2A K1A O11A 67.50(7) . . ?
O1A K1A O11A 74.54(7) . . ?
O3A K1A O11A 123.52(7) . . ?
O2A K1A O10A 82.88(7) . . ?
O1A K1A O10A 130.63(7) . . ?
O3A K1A O10A 90.07(8) . . ?
O11A K1A O10A 61.33(7) . . ?
O2A K1A O12A 119.18(7) . . ?
O1A K1A O12A 82.62(7) . . ?
O3A K1A O12A 179.36(8) . . ?
O11A K1A O12A 56.93(6) . . ?
O10A K1A O12A 90.57(7) . . ?
O2A K1A O9A 124.64(7) . . ?
O1A K1A O9A 168.31(7) . . ?
O3A K1A O9A 77.96(7) . . ?
O11A K1A O9A 117.06(7) . . ?
O10A K1A O9A 60.45(7) . . ?
O12A K1A O9A 102.28(6) . . ?
O2A K1A O5A 103.66(7) . . ?
O1A K1A O5A 52.33(6) . . ?
O3A K1A O5A 96.69(7) . . ?
O11A K1A O5A 117.06(7) . . ?
O10A K1A O5A 172.28(7) . . ?
O12A K1A O5A 82.67(7) . . ?
O9A K1A O5A 117.29(7) . . ?
O2A K1A O8A 167.70(7) . . ?
O1A K1A O8A 122.26(6) . . ?
O3A K1A O8A 127.87(7) . . ?
O11A K1A O8A 100.70(6) . . ?
O10A K1A O8A 88.35(7) . . ?
O12A K1A O8A 52.05(6) . . ?
O9A K1A O8A 56.51(6) . . ?
O5A K1A O8A 84.55(6) . . ?
O2A K1A O4A 112.16(7) . . ?
O1A K1A O4A 99.32(7) . . ?
O3A K1A O4A 59.44(7) . . ?
O11A K1A O4A 173.21(7) . . ?
O10A K1A O4A 125.45(7) . . ?
O12A K1A O4A 120.06(6) . . ?
O9A K1A O4A 69.01(7) . . ?
O5A K1A O4A 56.19(6) . . ?
O8A K1A O4A 79.97(6) . . ?
O2A K1A C29A 133.35(7) . . ?
O1A K1A C29A 81.51(7) . . ?
O3A K1A C29A 156.60(7) . . ?
O11A K1A C29A 78.82(7) . . ?
O10A K1A C29A 108.70(7) . . ?
O12A K1A C29A 22.83(6) . . ?
O9A K1A C29A 98.84(7) . . ?
O5A K1A C29A 63.84(7) . . ?
O8A K1A C29A 42.44(7) . . ?
O4A K1A C29A 97.58(7) . . ?
O2A K1A C30A 156.40(7) . . ?
O1A K1A C30A 99.34(7) . . ?
O3A K1A C30A 137.77(7) . . ?
O11A K1A C30A 98.36(7) . . ?
O10A K1A C30A 107.53(7) . . ?
O12A K1A C30A 41.86(7) . . ?
O9A K1A C30A 78.26(7) . . ?
O5A K1A C30A 64.88(7) . . ?
O8A K1A C30A 23.11(7) . . ?
O4A K1A C30A 79.57(7) . . ?
C29A K1A C30A 23.58(7) . . ?
C15A N1A C1A 129.8(3) . . ?
C15A N1A H1NA 116(2) . . ?
C1A N1A H1NA 113(2) . . ?
C4A O1A C7A 117.9(3) . . ?
C4A O1A K1A 124.28(18) . . ?
C7A O1A K1A 115.86(18) . . ?
C6A C1A C2A 120.8(3) . . ?
C6A C1A N1A 123.7(3) . . ?
C2A C1A N1A 115.5(3) . . ?
C3A C2A C1A 119.5(3) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C9A O2A C8A 115.1(3) . . ?
C9A O2A K1A 109.08(19) . . ?
C8A O2A K1A 117.41(18) . . ?
C16A N2A C19A 128.2(3) . . ?
C16A N2A H2NA 119(3) . . ?
C19A N2A H2NA 113(3) . . ?
C2A C3A O5A 124.8(3) . . ?
C2A C3A C4A 120.2(3) . . ?
O5A C3A C4A 115.0(3) . . ?
C41A N3A C27A 129.1(3) . . ?
C41A N3A H3NA 115(2) . . ?
C27A N3A H3NA 115(2) . . ?
C11A O3A C10A 111.7(3) . . ?
C11A O3A K1A 121.9(2) . . ?
C10A O3A K1A 117.9(2) . . ?
C5A C4A O1A 127.7(3) . . ?
C5A C4A C3A 119.4(3) . . ?
O1A C4A C3A 112.9(3) . . ?
C42A N4A C45A 126.2(3) . . ?
C42A N4A H4NA 113(3) . . ?
C45A N4A H4NA 121(3) . . ?
C13A O4A C12A 113.8(3) . . ?
C13A O4A K1A 114.2(2) . . ?
C12A O4A K1A 107.13(19) . . ?
C4A C5A C6A 121.1(3) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C3A O5A C14A 119.3(2) . . ?
C3A O5A K1A 119.86(17) . . ?
C14A O5A K1A 120.84(19) . . ?
C1A C6A C5A 119.0(3) . . ?
C1A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
O1A C7A C8A 106.8(3) . . ?
O1A C7A H7AA 110.4 . . ?
C8A C7A H7AA 110.4 . . ?
O1A C7A H7AB 110.4 . . ?
C8A C7A H7AB 110.4 . . ?
H7AA C7A H7AB 108.6 . . ?
O2A C8A C7A 109.4(3) . . ?
O2A C8A H8AA 109.8 . . ?
C7A C8A H8AA 109.8 . . ?
O2A C8A H8AB 109.8 . . ?
C7A C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.2 . . ?
C30A O8A C33A 118.2(2) . . ?
C30A O8A K1A 99.94(16) . . ?
C33A O8A K1A 110.53(17) . . ?
O2A C9A C10A 113.5(3) . . ?
O2A C9A K1A 48.38(15) . . ?
C10A C9A K1A 85.70(19) . . ?
O2A C9A H9AA 108.9 . . ?
C10A C9A H9AA 108.9 . . ?
K1A C9A H9AA 157.2 . . ?
O2A C9A H9AB 108.9 . . ?
C10A C9A H9AB 108.9 . . ?
K1A C9A H9AB 82.7 . . ?
H9AA C9A H9AB 107.7 . . ?
C34A O9A C35A 113.5(3) . . ?
C34A O9A K1A 120.03(18) . . ?
C35A O9A K1A 107.74(19) . . ?
O3A C10A C9A 108.7(3) . . ?
O3A C10A H10A 110.0 . . ?
C9A C10A H10A 110.0 . . ?
O3A C10A H10B 110.0 . . ?
C9A C10A H10B 110.0 . . ?
H10A C10A H10B 108.3 . . ?
C37A O10A C36A 112.7(3) . . ?
C37A O10A K1A 115.78(19) . . ?
C36A O10A K1A 117.86(19) . . ?
O3A C11A C12A 109.1(3) . . ?
O3A C11A H11A 109.9 . . ?
C12A C11A H11A 109.9 . . ?
O3A C11A H11B 109.9 . . ?
C12A C11A H11B 109.9 . . ?
H11A C11A H11B 108.3 . . ?
C38A O11A C39A 114.1(2) . . ?
C38A O11A K1A 109.80(19) . . ?
C39A O11A K1A 121.11(16) . . ?
O4A C12A C11A 113.9(3) . . ?
O4A C12A H12A 108.8 . . ?
C11A C12A H12A 108.8 . . ?
O4A C12A H12B 108.8 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C29A O12A C40A 118.4(2) . . ?
C29A O12A K1A 101.71(16) . . ?
C40A O12A K1A 109.40(16) . . ?
O4A C13A C14A 109.1(3) . . ?
O4A C13A H13A 109.9 . . ?
C14A C13A H13A 109.9 . . ?
O4A C13A H13B 109.9 . . ?
C14A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
O5A C14A C13A 106.7(3) . . ?
O5A C14A H14A 110.4 . . ?
C13A C14A H14A 110.4 . . ?
O5A C14A H14B 110.4 . . ?
C13A C14A H14B 110.4 . . ?
H14A C14A H14B 108.6 . . ?
N1A C15A C16A 129.5(3) . . ?
N1A C15A C18A 139.4(3) . . ?
C16A C15A C18A 91.0(3) . . ?
N2A C16A C15A 128.0(3) . . ?
N2A C16A C17A 138.7(3) . . ?
C15A C16A C17A 93.3(3) . . ?
O7A C17A C16A 139.0(3) . . ?
O7A C17A C18A 133.0(3) . . ?
C16A C17A C18A 88.0(3) . . ?
O6A C18A C15A 137.3(3) . . ?
O6A C18A C17A 135.0(4) . . ?
C15A C18A C17A 87.7(3) . . ?
C20A C19A N2A 117.1(3) . . ?
C20A C19A C24A 119.9(3) . . ?
N2A C19A C24A 123.0(3) . . ?
C19A C20A C21I 119.4(3) . . ?
C19A C20A C21A 119.4(3) . . ?
C19A C20A C21E 119.4(3) . . ?
C19A C20A H20A 120.3 . . ?
C21A C20A H20A 120.3 . . ?
C22A C21A C20A 120.8(3) . . ?
C22A C21A C25A 119.1(4) . . ?
C20A C21A C25A 119.5(4) . . ?
F2A C25A F1A 108.1(7) . . ?
F2A C25A F3A 120.4(7) . . ?
F1A C25A F3A 95.3(7) . . ?
F2A C25A C21A 116.5(7) . . ?
F1A C25A C21A 108.4(7) . . ?
F3A C25A C21A 105.7(6) . . ?
C22A C21E C20A 120.8(3) . . ?
C22A C21E C25E 123.9(6) . . ?
C20A C21E C25E 114.4(5) . . ?
F1E C25E F2E 111.0(10) . . ?
F1E C25E F3E 121.7(11) . . ?
F2E C25E F3E 89.2(9) . . ?
F1E C25E C21E 119.4(9) . . ?
F2E C25E C21E 104.6(9) . . ?
F3E C25E C21E 105.7(8) . . ?
C22A C21I C20A 120.8(3) . . ?
C22A C21I C25I 114.6(10) . . ?
C20A C21I C25I 124.1(10) . . ?
F2I C25I F1I 120(2) . . ?
F2I C25I F3I 94.6(18) . . ?
F1I C25I F3I 102(2) . . ?
F2I C25I C21I 116(2) . . ?
F1I C25I C21I 111.9(18) . . ?
F3I C25I C21I 109.2(17) . . ?
C23A C22A C21A 119.0(3) . . ?
C23A C22A C21E 119.0(3) . . ?
C23A C22A C21I 119.0(3) . . ?
C23A C22A H22A 120.5 . . ?
C21A C22A H22A 120.5 . . ?
C24A C23A C22A 121.8(3) . . ?
C24A C23A C26E 119.5(3) . . ?
C22A C23A C26E 118.7(3) . . ?
C24A C23A C26A 119.5(3) . . ?
C22A C23A C26A 118.7(3) . . ?
C23A C24A C19A 119.0(3) . . ?
C23A C24A H24A 120.5 . . ?
C19A C24A H24A 120.5 . . ?
F6A C26A F5A 112.3(5) . . ?
F6A C26A F4A 99.2(6) . . ?
F5A C26A F4A 99.5(6) . . ?
F6A C26A C23A 118.3(5) . . ?
F5A C26A C23A 115.8(4) . . ?
F4A C26A C23A 108.3(4) . . ?
F6E C26E F5E 115.1(8) . . ?
F6E C26E F4E 99.9(7) . . ?
F5E C26E F4E 101.0(7) . . ?
F6E C26E C23A 116.3(6) . . ?
F5E C26E C23A 116.0(7) . . ?
F4E C26E C23A 105.1(6) . . ?
C32A C27A C28A 121.0(3) . . ?
C32A C27A N3A 117.9(3) . . ?
C28A C27A N3A 121.1(3) . . ?
C29A C28A C27A 118.5(3) . . ?
C29A C28A H28A 120.8 . . ?
C27A C28A H28A 120.8 . . ?
O12A C29A C28A 124.2(3) . . ?
O12A C29A C30A 114.3(3) . . ?
C28A C29A C30A 121.5(3) . . ?
O12A C29A K1A 55.47(14) . . ?
C28A C29A K1A 134.5(2) . . ?
C30A C29A K1A 78.92(17) . . ?
C31A C30A O8A 125.1(3) . . ?
C31A C30A C29A 119.6(3) . . ?
O8A C30A C29A 115.4(3) . . ?
C31A C30A K1A 135.8(2) . . ?
O8A C30A K1A 56.95(14) . . ?
C29A C30A K1A 77.49(16) . . ?
C30A C31A C32A 119.7(3) . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A H31A 120.2 . . ?
C27A C32A C31A 119.8(3) . . ?
C27A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
O8A C33A C34A 105.6(2) . . ?
O8A C33A H33A 110.6 . . ?
C34A C33A H33A 110.6 . . ?
O8A C33A H33B 110.6 . . ?
C34A C33A H33B 110.6 . . ?
H33A C33A H33B 108.7 . . ?
O9A C34A C33A 108.1(3) . . ?
O9A C34A H34A 110.1 . . ?
C33A C34A H34A 110.1 . . ?
O9A C34A H34B 110.1 . . ?
C33A C34A H34B 110.1 . . ?
H34A C34A H34B 108.4 . . ?
O9A C35A C36A 112.8(3) . . ?
O9A C35A H35A 109.0 . . ?
C36A C35A H35A 109.0 . . ?
O9A C35A H35B 109.0 . . ?
C36A C35A H35B 109.0 . . ?
H35A C35A H35B 107.8 . . ?
O10A C36A C35A 108.6(3) . . ?
O10A C36A H36A 110.0 . . ?
C35A C36A H36A 110.0 . . ?
O10A C36A H36B 110.0 . . ?
C35A C36A H36B 110.0 . . ?
H36A C36A H36B 108.3 . . ?
O10A C37A C38A 108.4(3) . . ?
O10A C37A H37A 110.0 . . ?
C38A C37A H37A 110.0 . . ?
O10A C37A H37B 110.0 . . ?
C38A C37A H37B 110.0 . . ?
H37A C37A H37B 108.4 . . ?
O11A C38A C37A 112.5(3) . . ?
O11A C38A H38A 109.1 . . ?
C37A C38A H38A 109.1 . . ?
O11A C38A H38B 109.1 . . ?
C37A C38A H38B 109.1 . . ?
H38A C38A H38B 107.8 . . ?
O11A C39A C40A 108.2(3) . . ?
O11A C39A H39A 110.1 . . ?
C40A C39A H39A 110.1 . . ?
O11A C39A H39B 110.1 . . ?
C40A C39A H39B 110.1 . . ?
H39A C39A H39B 108.4 . . ?
O12A C40A C39A 104.4(3) . . ?
O12A C40A H40A 110.9 . . ?
C39A C40A H40A 110.9 . . ?
O12A C40A H40B 110.9 . . ?
C39A C40A H40B 110.9 . . ?
H40A C40A H40B 108.9 . . ?
N3A C41A C42A 129.0(3) . . ?
N3A C41A C44A 140.4(3) . . ?
C42A C41A C44A 90.6(3) . . ?
N4A C42A C41A 127.5(3) . . ?
N4A C42A C43A 139.2(3) . . ?
C41A C42A C43A 93.3(3) . . ?
O14A C43A C42A 137.2(3) . . ?
O14A C43A C44A 134.5(3) . . ?
C42A C43A C44A 88.3(3) . . ?
O13A C44A C41A 137.2(3) . . ?
O13A C44A C43A 135.0(3) . . ?
C41A C44A C43A 87.8(2) . . ?
C50A C45A N4A 123.7(3) . . ?
C50A C45A C46A 119.3(3) . . ?
N4A C45A C46A 117.0(3) . . ?
C47A C46A C45A 119.3(3) . . ?
C47A C46A H46A 120.4 . . ?
C45A C46A H46A 120.4 . . ?
C46A C47A C48A 121.4(3) . . ?
C46A C47A C51E 118.7(3) . . ?
C48A C47A C51E 119.7(3) . . ?
C46A C47A C51A 118.7(3) . . ?
C48A C47A C51A 119.7(3) . . ?
C49A C48A C47A 118.5(3) . . ?
C49A C48A H48A 120.8 . . ?
C47A C48A H48A 120.8 . . ?
C50A C49A C48A 121.2(3) . . ?
C50A C49A C52A 120.2(3) . . ?
C48A C49A C52A 118.6(3) . . ?
C49A C50A C45A 120.3(3) . . ?
C49A C50A H50A 119.8 . . ?
C45A C50A H50A 119.8 . . ?
F9A C51A F7A 111.0(5) . . ?
F9A C51A F8A 105.4(4) . . ?
F7A C51A F8A 104.3(5) . . ?
F9A C51A C47A 112.1(4) . . ?
F7A C51A C47A 111.9(4) . . ?
F8A C51A C47A 111.6(4) . . ?
F7E C51E F9E 104.3(9) . . ?
F7E C51E F8E 106.4(8) . . ?
F9E C51E F8E 105.0(7) . . ?
F7E C51E C47A 113.3(7) . . ?
F9E C51E C47A 114.6(7) . . ?
F8E C51E C47A 112.4(5) . . ?
F12A C52A F11A 107.8(3) . . ?
F12A C52A F10A 105.9(3) . . ?
F11A C52A F10A 106.3(3) . . ?
F12A C52A C49A 113.6(3) . . ?
F11A C52A C49A 111.8(3) . . ?
F10A C52A C49A 111.0(3) . . ?
O3F K1B O1F 114.1(5) . . ?
O1B K1B O2B 59.57(11) . . ?
O3F K1B O9B 71.0(5) . . ?
O1F K1B O9B 174.3(3) . . ?
O1B K1B O9B 168.46(12) . . ?
O2B K1B O9B 120.76(10) . . ?
O3F K1B O10B 79.4(5) . . ?
O1F K1B O10B 120.3(3) . . ?
O1B K1B O10B 126.88(9) . . ?
O2B K1B O10B 78.40(12) . . ?
O9B K1B O10B 62.02(7) . . ?
O1B K1B O3B 97.27(14) . . ?
O2B K1B O3B 61.84(11) . . ?
O9B K1B O3B 74.51(10) . . ?
O10B K1B O3B 88.92(14) . . ?
O3F K1B O11B 120.4(4) . . ?
O1F K1B O11B 63.8(3) . . ?
O1B K1B O11B 75.21(10) . . ?
O2B K1B O11B 70.58(10) . . ?
O9B K1B O11B 116.17(7) . . ?
O10B K1B O11B 60.27(7) . . ?
O3B K1B O11B 127.62(11) . . ?
O3F K1B O2F 60.9(5) . . ?
O1F K1B O2F 58.1(4) . . ?
O9B K1B O2F 127.5(3) . . ?
O10B K1B O2F 88.6(4) . . ?
O11B K1B O2F 75.3(3) . . ?
O3F K1B O12B 170.5(5) . . ?
O1F K1B O12B 73.4(3) . . ?
O1B K1B O12B 86.01(11) . . ?
O2B K1B O12B 122.84(9) . . ?
O9B K1B O12B 101.75(7) . . ?
O10B K1B O12B 91.78(7) . . ?
O3B K1B O12B 175.31(9) . . ?
O11B K1B O12B 56.43(6) . . ?
O2F K1B O12B 123.0(3) . . ?
O3F K1B O5B 100.0(5) . . ?
O1F K1B O5B 58.6(3) . . ?
O1B K1B O5B 51.81(8) . . ?
O2B K1B O5B 100.06(12) . . ?
O9B K1B O5B 119.16(7) . . ?
O10B K1B O5B 178.46(7) . . ?
O3B K1B O5B 90.49(14) . . ?
O11B K1B O5B 119.15(7) . . ?
O2F K1B O5B 89.9(4) . . ?
O12B K1B O5B 88.92(7) . . ?
O3F K1B O8B 125.3(4) . . ?
O1F K1B O8B 117.0(3) . . ?
O1B K1B O8B 125.10(9) . . ?
O2B K1B O8B 167.60(12) . . ?
O9B K1B O8B 57.39(6) . . ?
O10B K1B O8B 90.86(7) . . ?
O3B K1B O8B 124.82(9) . . ?
O11B K1B O8B 98.79(7) . . ?
O2F K1B O8B 173.5(3) . . ?
O12B K1B O8B 50.55(6) . . ?
O5B K1B O8B 90.64(7) . . ?
C15B N1B C1B 128.5(3) . . ?
C15B N1B H1NB 115(2) . . ?
C1B N1B H1NB 116(2) . . ?
C6B C1B C2B 121.2(3) . . ?
C6B C1B N1B 123.9(3) . . ?
C2B C1B N1B 114.9(3) . . ?
C3B C2B C1B 119.5(3) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C2B C3B O5B 125.1(3) . . ?
C2B C3B C4B 120.6(3) . . ?
O5B C3B C4B 114.3(3) . . ?
C2B C3B C4F 120.6(3) . . ?
O5B C3B C4F 114.3(3) . . ?
C4F C5B C6B 120.6(3) . . ?
C4B C5B C6B 120.6(3) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C1B C6B C5B 118.7(3) . . ?
C1B C6B H6B 120.7 . . ?
C5B C6B H6B 120.7 . . ?
C5B C4B O1B 128.1(3) . . ?
C5B C4B C3B 119.5(3) . . ?
O1B C4B C3B 112.3(3) . . ?
C4B O1B C7B 119.6(3) . . ?
C4B O1B K1B 119.5(2) . . ?
C7B O1B K1B 114.7(2) . . ?
O1B C7B C8B 105.9(4) . . ?
O1B C7B H7BA 110.5 . . ?
C8B C7B H7BA 110.6 . . ?
O1B C7B H7BB 110.5 . . ?
C8B C7B H7BB 110.6 . . ?
H7BA C7B H7BB 108.7 . . ?
O2B C8B C7B 108.2(4) . . ?
O2B C8B H8BA 110.1 . . ?
C7B C8B H8BA 110.1 . . ?
O2B C8B H8BB 110.1 . . ?
C7B C8B H8BB 110.1 . . ?
H8BA C8B H8BB 108.4 . . ?
C8B O2B C9B 114.8(5) . . ?
C8B O2B K1B 119.0(3) . . ?
C9B O2B K1B 109.9(3) . . ?
O2B C9B C10B 113.9(4) . . ?
O2B C9B K1B 47.4(2) . . ?
C10B C9B K1B 85.1(3) . . ?
O2B C9B H9BA 108.8 . . ?
C10B C9B H9BA 108.8 . . ?
K1B C9B H9BA 156.2 . . ?
O2B C9B H9BB 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
K1B C9B H9BB 84.8 . . ?
H9BA C9B H9BB 107.7 . . ?
O3B C10B C9B 108.4(5) . . ?
O3B C10B H10C 110.0 . . ?
C9B C10B H10C 110.0 . . ?
O3B C10B H10X 110.0 . . ?
C9B C10B H10X 110.0 . . ?
H10C C10B H10X 108.4 . . ?
C10B O3B C11B 110.7(5) . . ?
C10B O3B K1B 115.5(3) . . ?
C11B O3B K1B 122.7(3) . . ?
O3B C11B C12B 109.0(5) . . ?
O3B C11B H11C 109.9 . . ?
C12B C11B H11C 109.9 . . ?
O3B C11B H11D 109.9 . . ?
C12B C11B H11D 109.9 . . ?
H11C C11B H11D 108.3 . . ?
O4B C12B C11B 112.0(7) . . ?
O4B C12B H12C 109.2 . . ?
C11B C12B H12C 109.2 . . ?
O4B C12B H12D 109.2 . . ?
C11B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
C12B O4B C13B 112.5(4) . . ?
C12B O4B K1B 108.5(4) . . ?
C13B O4B K1B 118.4(2) . . ?
C5B C4F C3B 119.5(3) . . ?
C5B C4F O1F 114.6(6) . . ?
C3B C4F O1F 121.3(6) . . ?
C4F O1F C7F 113.0(11) . . ?
C4F O1F K1B 122.2(7) . . ?
C7F O1F K1B 121.1(9) . . ?
O1F C7F C8F 103.5(14) . . ?
O1F C7F H7K 111.1 . . ?
C8F C7F H7K 111.1 . . ?
O1F C7F H7L 111.1 . . ?
C8F C7F H7L 111.1 . . ?
H7K C7F H7L 109.0 . . ?
O2F C8F C7F 114.0(16) . . ?
O2F C8F H8K 108.8 . . ?
C7F C8F H8K 108.8 . . ?
O2F C8F H8L 108.8 . . ?
C7F C8F H8L 108.8 . . ?
H8K C8F H8L 107.6 . . ?
C8F O2F C9F 121.9(17) . . ?
C8F O2F K1B 115.9(12) . . ?
C9F O2F K1B 112.4(11) . . ?
O2F C9F C10F 107.2(15) . . ?
O2F C9F H9K 110.3 . . ?
C10F C9F H9K 110.3 . . ?
O2F C9F H9L 110.3 . . ?
C10F C9F H9L 110.3 . . ?
H9K C9F H9L 108.5 . . ?
O3F C10F C9F 110.2(15) . . ?
O3F C10F K1B 43.0(11) . . ?
C9F C10F K1B 87.1(9) . . ?
O3F C10F H10K 109.6 . . ?
C9F C10F H10K 109.6 . . ?
K1B C10F H10K 85.1 . . ?
O3F C10F H10L 109.6 . . ?
C9F C10F H10L 109.6 . . ?
K1B C10F H10L 152.5 . . ?
H10K C10F H10L 108.1 . . ?
C10F O3F C11F 111.9(19) . . ?
C10F O3F K1B 115.8(15) . . ?
C11F O3F K1B 119.8(15) . . ?
O3F C11F C12F 107(2) . . ?
O3F C11F H11K 110.3 . . ?
C12F C11F H11K 110.3 . . ?
O3F C11F H11L 110.3 . . ?
C12F C11F H11L 110.3 . . ?
H11K C11F H11L 108.6 . . ?
O4F C12F C11F 125(2) . . ?
O4F C12F H12K 106.1 . . ?
C11F C12F H12K 106.1 . . ?
O4F C12F H12L 106.1 . . ?
C11F C12F H12L 106.1 . . ?
H12K C12F H12L 106.3 . . ?
C13B O4F C12F 112(2) . . ?
C13B O4F K1B 118.4(2) . . ?
C12F O4F K1B 97.5(14) . . ?
O4F C13B C14B 108.2(3) . . ?
O4B C13B C14B 108.2(3) . . ?
O4B C13B H13C 110.1 . . ?
C14B C13B H13C 110.1 . . ?
O4B C13B H13D 110.1 . . ?
C14B C13B H13D 110.1 . . ?
H13C C13B H13D 108.4 . . ?
O5B C14B C13B 107.0(3) . . ?
O5B C14B H14C 110.3 . . ?
C13B C14B H14C 110.3 . . ?
O5B C14B H14D 110.3 . . ?
C13B C14B H14D 110.3 . . ?
H14C C14B H14D 108.6 . . ?
C3B O5B C14B 118.7(3) . . ?
C3B O5B K1B 114.1(2) . . ?
C14B O5B K1B 121.57(19) . . ?
C16B N2B C19B 129.3(3) . . ?
C16B N2B H2NB 119(3) . . ?
C19B N2B H2NB 112(3) . . ?
C41B N3B C27B 128.8(3) . . ?
C41B N3B H3NB 116.6(19) . . ?
C27B N3B H3NB 114.6(19) . . ?
C42B N4B C45B 127.5(3) . . ?
C42B N4B H4NB 122(2) . . ?
C45B N4B H4NB 111(2) . . ?
C30B O8B C33B 117.4(2) . . ?
C30B O8B K1B 99.61(17) . . ?
C33B O8B K1B 106.87(18) . . ?
C34B O9B C35B 114.2(3) . . ?
C34B O9B K1B 122.48(18) . . ?
C35B O9B K1B 108.50(19) . . ?
C36B O10B C37B 111.6(3) . . ?
C36B O10B K1B 115.16(19) . . ?
C37B O10B K1B 117.91(18) . . ?
C39B O11B C38B 112.8(3) . . ?
C39B O11B K1B 122.41(17) . . ?
C38B O11B K1B 110.9(2) . . ?
C29B O12B C40B 119.5(2) . . ?
C29B O12B K1B 100.47(18) . . ?
C40B O12B K1B 109.94(17) . . ?
N1B C15B C16B 128.4(3) . . ?
N1B C15B C18B 139.3(3) . . ?
C16B C15B C18B 92.3(3) . . ?
N2B C16B C15B 128.9(3) . . ?
N2B C16B C17B 139.0(3) . . ?
C15B C16B C17B 92.1(3) . . ?
O7B C17B C16B 137.3(3) . . ?
O7B C17B C18B 134.5(3) . . ?
C16B C17B C18B 88.2(3) . . ?
O6B C18B C15B 137.8(3) . . ?
O6B C18B C17B 134.8(3) . . ?
C15B C18B C17B 87.4(3) . . ?
C24B C19B C20B 119.2(3) . . ?
C24B C19B N2B 122.7(3) . . ?
C20B C19B N2B 118.1(3) . . ?
C21B C20B C19B 120.7(3) . . ?
C21B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
C22B C21B C20B 120.6(3) . . ?
C22B C21B C25B 119.5(3) . . ?
C20B C21B C25B 119.8(3) . . ?
C21B C22B C23B 118.2(3) . . ?
C21B C22B H22B 120.9 . . ?
C23B C22B H22B 120.9 . . ?
C24B C23B C22B 122.7(3) . . ?
C24B C23B C26B 119.9(3) . . ?
C22B C23B C26B 117.4(3) . . ?
C23B C24B C19B 118.5(3) . . ?
C23B C24B H24B 120.7 . . ?
C19B C24B H24B 120.7 . . ?
F3B C25B F1B 106.8(3) . . ?
F3B C25B F2B 105.6(3) . . ?
F1B C25B F2B 107.0(3) . . ?
F3B C25B C21B 112.2(3) . . ?
F1B C25B C21B 112.3(3) . . ?
F2B C25B C21B 112.5(3) . . ?
F5B C26B F6B 109.0(4) . . ?
F5B C26B F4B 104.9(3) . . ?
F6B C26B F4B 104.4(4) . . ?
F5B C26B C23B 112.2(4) . . ?
F6B C26B C23B 113.1(3) . . ?
F4B C26B C23B 112.6(4) . . ?
C32B C27B C28B 121.2(3) . . ?
C32B C27B N3B 117.1(3) . . ?
C28B C27B N3B 121.8(3) . . ?
C29B C28B C27B 118.7(3) . . ?
C29B C28B H28B 120.7 . . ?
C27B C28B H28B 120.7 . . ?
O12B C29B C28B 125.0(3) . . ?
O12B C29B C30B 114.2(3) . . ?
C28B C29B C30B 120.8(3) . . ?
O12B C29B K1B 56.58(14) . . ?
C28B C29B K1B 133.7(2) . . ?
C30B C29B K1B 79.64(17) . . ?
O8B C30B C31B 126.3(3) . . ?
O8B C30B C29B 114.1(3) . . ?
C31B C30B C29B 119.6(3) . . ?
O8B C30B K1B 57.49(14) . . ?
C31B C30B K1B 134.6(2) . . ?
C29B C30B K1B 77.06(17) . . ?
C30B C31B C32B 120.3(3) . . ?
C30B C31B H31B 119.8 . . ?
C32B C31B H31B 119.8 . . ?
C27B C32B C31B 119.4(3) . . ?
C27B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
O8B C33B C34B 105.2(3) . . ?
O8B C33B H33C 110.7 . . ?
C34B C33B H33C 110.7 . . ?
O8B C33B H33D 110.7 . . ?
C34B C33B H33D 110.7 . . ?
H33C C33B H33D 108.8 . . ?
O9B C34B C33B 108.7(3) . . ?
O9B C34B H34C 110.0 . . ?
C33B C34B H34C 110.0 . . ?
O9B C34B H34D 110.0 . . ?
C33B C34B H34D 110.0 . . ?
H34C C34B H34D 108.3 . . ?
O9B C35B C36B 111.9(3) . . ?
O9B C35B K1B 48.67(15) . . ?
C36B C35B K1B 84.07(19) . . ?
O9B C35B H35C 109.2 . . ?
C36B C35B H35C 109.2 . . ?
K1B C35B H35C 157.9 . . ?
O9B C35B H35D 109.2 . . ?
C36B C35B H35D 109.2 . . ?
K1B C35B H35D 82.9 . . ?
H35C C35B H35D 107.9 . . ?
O10B C36B C35B 107.8(3) . . ?
O10B C36B H36C 110.2 . . ?
C35B C36B H36C 110.2 . . ?
O10B C36B H36D 110.2 . . ?
C35B C36B H36D 110.2 . . ?
H36C C36B H36D 108.5 . . ?
O10B C37B C38B 107.8(3) . . ?
O10B C37B H37C 110.1 . . ?
C38B C37B H37C 110.1 . . ?
O10B C37B H37D 110.1 . . ?
C38B C37B H37D 110.1 . . ?
H37C C37B H37D 108.5 . . ?
O11B C38B C37B 111.4(3) . . ?
O11B C38B H38C 109.3 . . ?
C37B C38B H38C 109.3 . . ?
O11B C38B H38D 109.3 . . ?
C37B C38B H38D 109.3 . . ?
H38C C38B H38D 108.0 . . ?
O11B C39B C40B 106.2(3) . . ?
O11B C39B H39C 110.5 . . ?
C40B C39B H39C 110.5 . . ?
O11B C39B H39D 110.5 . . ?
C40B C39B H39D 110.5 . . ?
H39C C39B H39D 108.7 . . ?
O12B C40B C39B 105.7(3) . . ?
O12B C40B H40C 110.6 . . ?
C39B C40B H40C 110.6 . . ?
O12B C40B H40D 110.6 . . ?
C39B C40B H40D 110.6 . . ?
H40C C40B H40D 108.7 . . ?
N3B C41B C42B 127.7(3) . . ?
N3B C41B C44B 140.1(3) . . ?
C42B C41B C44B 92.2(3) . . ?
N4B C42B C41B 127.4(3) . . ?
N4B C42B C43B 140.1(3) . . ?
C41B C42B C43B 92.4(3) . . ?
O14B C43B C42B 138.4(3) . . ?
O14B C43B C44B 133.0(3) . . ?
C42B C43B C44B 88.6(3) . . ?
O13B C44B C41B 138.6(3) . . ?
O13B C44B C43B 134.6(3) . . ?
C41B C44B C43B 86.8(2) . . ?
C50B C45B N4B 122.4(3) . . ?
C50B C45B C46B 120.0(3) . . ?
N4B C45B C46B 117.7(3) . . ?
C47B C46B C45B 120.4(3) . . ?
C47B C46B H46B 119.8 . . ?
C45B C46B H46B 119.8 . . ?
C48B C47B C46B 120.0(3) . . ?
C48B C47B C51B 119.5(3) . . ?
C46B C47B C51B 120.4(3) . . ?
C47B C48B C49B 119.1(3) . . ?
C47B C48B H48B 120.4 . . ?
C49B C48B H48B 120.4 . . ?
C48B C49B C50B 122.4(3) . . ?
C48B C49B C52F 120.0(3) . . ?
C50B C49B C52F 117.6(3) . . ?
C48B C49B C52B 120.0(3) . . ?
C50B C49B C52B 117.6(3) . . ?
C45B C50B C49B 118.1(3) . . ?
C45B C50B H50B 121.0 . . ?
C49B C50B H50B 121.0 . . ?
F7B C51B F8B 107.2(3) . . ?
F7B C51B F9B 107.2(3) . . ?
F8B C51B F9B 106.6(3) . . ?
F7B C51B C47B 112.7(3) . . ?
F8B C51B C47B 112.7(3) . . ?
F9B C51B C47B 110.1(3) . . ?
F12B C52B F11B 105.8(4) . . ?
F12B C52B F10B 110.3(4) . . ?
F11B C52B F10B 103.1(3) . . ?
F12B C52B C49B 114.7(3) . . ?
F11B C52B C49B 110.7(3) . . ?
F10B C52B C49B 111.5(3) . . ?
F11F C52F F12F 109.7(16) . . ?
F11F C52F F10F 108.2(12) . . ?
F12F C52F F10F 98.3(13) . . ?
F11F C52F C49B 119.4(11) . . ?
F12F C52F C49B 111.5(15) . . ?
F10F C52F C49B 107.6(7) . . ?
O2CD S1CD O4CD 109.63(14) . . ?
O2CD S1CD O1CD 110.19(13) . . ?
O4CD S1CD O1CD 108.84(13) . . ?
O2CD S1CD O3CD 107.63(13) . . ?
O4CD S1CD O3CD 110.55(14) . . ?
O1CD S1CD O3CD 110.00(14) . . ?
C6C C1C C2C 120.6(3) . . ?
C6C C1C N1C 117.2(3) . . ?
C2C C1C N1C 122.2(3) . . ?
C15C N1C C1C 129.2(3) . . ?
C15C N1C H1NC 119(3) . . ?
C1C N1C H1NC 112(3) . . ?
O8C K1C O9C 59.90(8) . . ?
O8C K1C O10C 100.75(8) . . ?
O9C K1C O10C 61.10(8) . . ?
O8C K1C O2C 168.56(8) . . ?
O9C K1C O2C 125.35(8) . . ?
O10C K1C O2C 76.17(8) . . ?
O8C K1C O3C 130.57(8) . . ?
O9C K1C O3C 85.63(8) . . ?
O10C K1C O3C 90.12(8) . . ?
O2C K1C O3C 60.79(7) . . ?
O8C K1C O1C 118.76(7) . . ?
O9C K1C O1C 171.01(7) . . ?
O10C K1C O1C 126.70(7) . . ?
O2C K1C O1C 57.86(7) . . ?
O3C K1C O1C 89.71(7) . . ?
O8C K1C O4C 74.35(8) . . ?
O9C K1C O4C 70.28(7) . . ?
O10C K1C O4C 124.65(7) . . ?
O2C K1C O4C 116.59(7) . . ?
O3C K1C O4C 60.37(7) . . ?
O1C K1C O4C 100.74(7) . . ?
O8C K1C O5C 80.34(7) . . ?
O9C K1C O5C 120.16(7) . . ?
O10C K1C O5C 178.70(8) . . ?
O2C K1C O5C 102.62(7) . . ?
O3C K1C O5C 89.68(7) . . ?
O1C K1C O5C 52.02(6) . . ?
O4C K1C O5C 56.26(6) . . ?
O8C K1C O12C 52.25(7) . . ?
O9C K1C O12C 99.80(8) . . ?
O10C K1C O12C 94.19(8) . . ?
O2C K1C O12C 116.59(7) . . ?
O3C K1C O12C 174.24(8) . . ?
O1C K1C O12C 84.65(7) . . ?
O4C K1C O12C 119.54(7) . . ?
O5C K1C O12C 85.92(7) . . ?
O8C K1C O11C 99.78(8) . . ?
O9C K1C O11C 110.05(8) . . ?
O10C K1C O11C 59.28(7) . . ?
O2C K1C O11C 69.09(7) . . ?
O3C K1C O11C 126.33(7) . . ?
O1C K1C O11C 78.88(7) . . ?
O4C K1C O11C 173.18(7) . . ?
O5C K1C O11C 119.92(7) . . ?
O12C K1C O11C 53.65(7) . . ?
O8C K1C C4C 95.81(8) . . ?
O9C K1C C4C 154.72(8) . . ?
O10C K1C C4C 137.03(8) . . ?
O2C K1C C4C 79.83(7) . . ?
O3C K1C C4C 108.40(7) . . ?
O1C K1C C4C 23.11(7) . . ?
O4C K1C C4C 97.91(7) . . ?
O5C K1C C4C 41.93(7) . . ?
O12C K1C C4C 65.84(8) . . ?
O11C K1C C4C 79.03(7) . . ?
O8C K1C C3C 78.75(8) . . ?
O9C K1C C3C 132.92(8) . . ?
O10C K1C C3C 156.58(8) . . ?
O2C K1C C3C 99.62(7) . . ?
O3C K1C C3C 108.14(7) . . ?
O1C K1C C3C 41.99(7) . . ?
O4C K1C C3C 78.11(7) . . ?
O5C K1C C3C 22.82(7) . . ?
O12C K1C C3C 66.72(7) . . ?
O11C K1C C3C 97.52(7) . . ?
C4C K1C C3C 23.31(7) . . ?
C4C O1C C7C 118.4(3) . . ?
C4C O1C K1C 101.91(17) . . ?
C7C O1C K1C 109.47(18) . . ?
C3C C2C C1C 119.6(3) . . ?
C3C C2C H2C 120.2 . . ?
C1C C2C H2C 120.2 . . ?
C16C N2C C19C 129.7(3) . . ?
C16C N2C H2NC 118(3) . . ?
C19C N2C H2NC 112(3) . . ?
C8C O2C C9C 113.3(3) . . ?
C8C O2C K1C 119.55(19) . . ?
C9C O2C K1C 109.5(2) . . ?
O5C C3C C2C 124.8(3) . . ?
O5C C3C C4C 114.7(3) . . ?
C2C C3C C4C 120.5(3) . . ?
O5C C3C K1C 55.23(14) . . ?
C2C C3C K1C 136.7(2) . . ?
C4C C3C K1C 77.88(18) . . ?
C10C O3C C11C 111.6(3) . . ?
C10C O3C K1C 117.2(2) . . ?
C11C O3C K1C 117.4(2) . . ?
C41C N3C C27C 128.9(3) . . ?
C41C N3C H3NC 113(2) . . ?
C27C N3C H3NC 117(2) . . ?
C5C C4C O1C 126.1(3) . . ?
C5C C4C C3C 119.5(3) . . ?
O1C C4C C3C 114.4(3) . . ?
C5C C4C K1C 136.6(2) . . ?
O1C C4C K1C 54.99(14) . . ?
C3C C4C K1C 78.82(18) . . ?
C13C O4C C12C 112.8(3) . . ?
C13C O4C K1C 120.53(18) . . ?
C12C O4C K1C 108.71(19) . . ?
C42C N4C C45C 128.0(3) . . ?
C42C N4C H4NC 119(3) . . ?
C45C N4C H4NC 113(3) . . ?
C4C C5C C6C 120.8(3) . . ?
C4C C5C H5C 119.6 . . ?
C6C C5C H5C 119.6 . . ?
C3C O5C C14C 118.4(3) . . ?
C3C O5C K1C 101.95(17) . . ?
C14C O5C K1C 112.16(18) . . ?
C1C C6C C5C 119.0(3) . . ?
C1C C6C H6C 120.5 . . ?
C5C C6C H6C 120.5 . . ?
O1C C7C C8C 106.0(3) . . ?
O1C C7C H7CA 110.5 . . ?
C8C C7C H7CA 110.5 . . ?
O1C C7C H7CB 110.5 . . ?
C8C C7C H7CB 110.5 . . ?
H7CA C7C H7CB 108.7 . . ?
O2C C8C C7C 108.7(3) . . ?
O2C C8C H8CA 110.0 . . ?
C7C C8C H8CA 110.0 . . ?
O2C C8C H8CB 110.0 . . ?
C7C C8C H8CB 110.0 . . ?
H8CA C8C H8CB 108.3 . . ?
C30C O8C C33C 118.7(3) . . ?
C30C O8C K1C 122.88(19) . . ?
C33C O8C K1C 118.3(2) . . ?
O2C C9C C10C 113.4(3) . . ?
O2C C9C H9CA 108.9 . . ?
C10C C9C H9CA 108.9 . . ?
O2C C9C H9CB 108.9 . . ?
C10C C9C H9CB 108.9 . . ?
H9CA C9C H9CB 107.7 . . ?
C34C O9C C35C 115.0(3) . . ?
C34C O9C K1C 111.5(2) . . ?
C35C O9C K1C 108.4(2) . . ?
O3C C10C C9C 108.0(3) . . ?
O3C C10C H10D 110.1 . . ?
C9C C10C H10D 110.1 . . ?
O3C C10C H10E 110.1 . . ?
C9C C10C H10E 110.1 . . ?
H10D C10C H10E 108.4 . . ?
C36C O10C C37C 111.9(3) . . ?
C36C O10C K1C 118.2(2) . . ?
C37C O10C K1C 121.3(2) . . ?
O3C C11C C12C 107.2(3) . . ?
O3C C11C H11E 110.3 . . ?
C12C C11C H11E 110.3 . . ?
O3C C11C H11F 110.3 . . ?
C12C C11C H11F 110.3 . . ?
H11E C11C H11F 108.5 . . ?
C39C O11C C38C 114.2(3) . . ?
C39C O11C K1C 118.5(2) . . ?
C38C O11C K1C 104.9(2) . . ?
O4C C12C C11C 113.5(3) . . ?
O4C C12C H12E 108.9 . . ?
C11C C12C H12E 108.9 . . ?
O4C C12C H12F 108.9 . . ?
C11C C12C H12F 108.9 . . ?
H12E C12C H12F 107.7 . . ?
C29C O12C C40C 119.5(3) . . ?
C29C O12C K1C 116.29(19) . . ?
C40C O12C K1C 122.6(2) . . ?
O4C C13C C14C 107.4(3) . . ?
O4C C13C H13E 110.2 . . ?
C14C C13C H13E 110.2 . . ?
O4C C13C H13F 110.2 . . ?
C14C C13C H13F 110.2 . . ?
H13E C13C H13F 108.5 . . ?
O5C C14C C13C 105.0(3) . . ?
O5C C14C H14E 110.8 . . ?
C13C C14C H14E 110.8 . . ?
O5C C14C H14F 110.8 . . ?
C13C C14C H14F 110.8 . . ?
H14E C14C H14F 108.8 . . ?
N1C C15C C16C 128.5(3) . . ?
N1C C15C C18C 139.9(3) . . ?
C16C C15C C18C 91.5(3) . . ?
N2C C16C C15C 129.0(3) . . ?
N2C C16C C17C 138.2(3) . . ?
C15C C16C C17C 92.8(3) . . ?
O7C C17C C16C 137.9(4) . . ?
O7C C17C C18C 134.0(3) . . ?
C16C C17C C18C 88.1(3) . . ?
O6C C18C C15C 137.6(3) . . ?
O6C C18C C17C 134.8(3) . . ?
C15C C18C C17C 87.6(3) . . ?
N2C C19C C20C 118.5(3) . . ?
N2C C19C C24C 122.6(3) . . ?
C20C C19C C24C 118.9(3) . . ?
C21C C20C C19C 120.9(3) . . ?
C21C C20C H20C 119.5 . . ?
C19C C20C H20C 119.5 . . ?
C20C C21C C22C 120.7(4) . . ?
C20C C21C C25C 120.7(4) . . ?
C22C C21C C25C 118.5(4) . . ?
C21C C22C C23G 117.9(4) . . ?
C21C C22C C23C 117.9(4) . . ?
C21C C22C H22C 121.1 . . ?
C23C C22C H22C 121.1 . . ?
C23G C24C C19C 119.1(4) . . ?
C23C C24C C19C 119.1(4) . . ?
C23C C24C H24C 120.5 . . ?
C19C C24C H24C 120.5 . . ?
F2C C25C F1C 106.7(4) . . ?
F2C C25C F3C 106.0(4) . . ?
F1C C25C F3C 104.3(4) . . ?
F2C C25C C21C 111.6(4) . . ?
F1C C25C C21C 114.2(4) . . ?
F3C C25C C21C 113.3(4) . . ?
C24C C23C C22C 122.5(4) . . ?
C24C C23C C26C 119.2(6) . . ?
C22C C23C C26C 117.8(6) . . ?
F6C C26C F4C 100.0(13) . . ?
F6C C26C F5C 109.7(12) . . ?
F4C C26C F5C 106.8(10) . . ?
F6C C26C C23C 115.6(11) . . ?
F4C C26C C23C 114.9(11) . . ?
F5C C26C C23C 109.3(11) . . ?
C24C C23G C22C 122.5(4) . . ?
C24C C23G C26G 118.9(7) . . ?
C22C C23G C26G 117.9(7) . . ?
F6G C26G F5G 105.2(13) . . ?
F6G C26G F4G 112.9(14) . . ?
F5G C26G F4G 105.8(11) . . ?
F6G C26G C23G 112.4(12) . . ?
F5G C26G C23G 113.7(11) . . ?
F4G C26G C23G 106.8(10) . . ?
C32C C27C C28C 120.1(3) . . ?
C32C C27C N3C 122.7(3) . . ?
C28C C27C N3C 117.1(3) . . ?
C29C C28C C27C 119.8(3) . . ?
C29C C28C H28C 120.1 . . ?
C27C C28C H28C 120.1 . . ?
O12C C29C C28C 125.5(3) . . ?
O12C C29C C30C 114.2(3) . . ?
C28C C29C C30C 120.3(3) . . ?
C31C C30C O8C 125.4(3) . . ?
C31C C30C C29C 119.1(3) . . ?
O8C C30C C29C 115.4(3) . . ?
C30C C31C C32C 121.0(3) . . ?
C30C C31C H31C 119.5 . . ?
C32C C31C H31C 119.5 . . ?
C27C C32C C31C 119.6(3) . . ?
C27C C32C H32C 120.2 . . ?
C31C C32C H32C 120.2 . . ?
O8C C33C C34C 108.7(4) . . ?
O8C C33C H33E 109.9 . . ?
C34C C33C H33E 109.9 . . ?
O8C C33C H33F 109.9 . . ?
C34C C33C H33F 109.9 . . ?
H33E C33C H33F 108.3 . . ?
O9C C34C C33C 109.3(4) . . ?
O9C C34C K1C 46.84(18) . . ?
C33C C34C K1C 82.4(2) . . ?
O9C C34C H34E 109.8 . . ?
C33C C34C H34E 109.8 . . ?
K1C C34C H34E 156.7 . . ?
O9C C34C H34F 109.8 . . ?
C33C C34C H34F 109.8 . . ?
K1C C34C H34F 84.8 . . ?
H34E C34C H34F 108.3 . . ?
O9C C35C C36C 114.3(4) . . ?
O9C C35C K1C 48.72(17) . . ?
C36C C35C K1C 86.1(2) . . ?
O9C C35C H35E 108.7 . . ?
C36C C35C H35E 108.7 . . ?
K1C C35C H35E 157.3 . . ?
O9C C35C H35F 108.7 . . ?
C36C C35C H35F 108.7 . . ?
K1C C35C H35F 82.5 . . ?
H35E C35C H35F 107.6 . . ?
O10C C36C C35C 109.5(3) . . ?
O10C C36C H36E 109.8 . . ?
C35C C36C H36E 109.8 . . ?
O10C C36C H36F 109.8 . . ?
C35C C36C H36F 109.8 . . ?
H36E C36C H36F 108.2 . . ?
O10C C37C C38C 109.9(3) . . ?
O10C C37C H37E 109.7 . . ?
C38C C37C H37E 109.7 . . ?
O10C C37C H37F 109.7 . . ?
C38C C37C H37F 109.7 . . ?
H37E C37C H37F 108.2 . . ?
O11C C38C C37C 114.3(3) . . ?
O11C C38C H38E 108.7 . . ?
C37C C38C H38E 108.7 . . ?
O11C C38C H38F 108.7 . . ?
C37C C38C H38F 108.7 . . ?
H38E C38C H38F 107.6 . . ?
O11C C39C C40C 109.1(3) . . ?
O11C C39C H39E 109.9 . . ?
C40C C39C H39E 109.9 . . ?
O11C C39C H39F 109.9 . . ?
C40C C39C H39F 109.9 . . ?
H39E C39C H39F 108.3 . . ?
O12C C40C C39C 105.8(3) . . ?
O12C C40C H40E 110.6 . . ?
C39C C40C H40E 110.6 . . ?
O12C C40C H40F 110.6 . . ?
C39C C40C H40F 110.6 . . ?
H40E C40C H40F 108.7 . . ?
N3C C41C C42C 130.3(3) . . ?
N3C C41C C44C 138.6(4) . . ?
C42C C41C C44C 91.0(3) . . ?
N4C C42C C41C 130.2(3) . . ?
N4C C42C C43C 136.8(4) . . ?
C41C C42C C43C 93.1(3) . . ?
O14C C43C C42C 137.9(4) . . ?
O14C C43C C44C 134.3(4) . . ?
C42C C43C C44C 87.8(3) . . ?
O13C C44C C41C 137.4(4) . . ?
O13C C44C C43C 134.6(4) . . ?
C41C C44C C43C 88.1(3) . . ?
C46C C45C C50C 118.9(4) . . ?
C46C C45C N4C 119.4(3) . . ?
C50C C45C N4C 121.7(3) . . ?
C45C C46C C47C 120.9(3) . . ?
C45C C46C H46C 119.6 . . ?
C47C C46C H46C 119.6 . . ?
C46C C47C C48C 120.6(4) . . ?
C46C C47C C51C 121.3(4) . . ?
C48C C47C C51C 117.9(4) . . ?
C49C C48C C47C 117.7(4) . . ?
C49C C48C H48C 121.1 . . ?
C47C C48C H48C 121.1 . . ?
C48C C49C C50C 121.5(4) . . ?
C48C C49C C52C 118.4(4) . . ?
C50C C49C C52C 119.9(4) . . ?
C45C C50C C49C 120.3(4) . . ?
C45C C50C H50C 119.8 . . ?
C49C C50C H50C 119.8 . . ?
F9C C51C F7C 107.8(4) . . ?
F9C C51C F8C 105.6(3) . . ?
F7C C51C F8C 106.2(4) . . ?
F9C C51C C47C 112.5(3) . . ?
F7C C51C C47C 112.7(3) . . ?
F8C C51C C47C 111.6(4) . . ?
F12C C52C F11C 108.9(6) . . ?
F12C C52C F10C 107.0(6) . . ?
F11C C52C F10C 105.0(5) . . ?
F12C C52C C49C 112.1(5) . . ?
F11C C52C C49C 112.1(5) . . ?
F10C C52C C49C 111.3(6) . . ?
C6D C1D C2D 120.6(3) . . ?
C6D C1D N1D 118.1(3) . . ?
C2D C1D N1D 121.3(3) . . ?
C4D O1D C7D 118.3(2) . . ?
C4D O1D K1D 100.78(17) . . ?
C7D O1D K1D 110.47(17) . . ?
O8D K1D O3D 129.90(7) . . ?
O8D K1D O10D 97.50(7) . . ?
O3D K1D O10D 87.74(7) . . ?
O8D K1D O9D 59.12(6) . . ?
O3D K1D O9D 81.10(7) . . ?
O10D K1D O9D 61.78(7) . . ?
O8D K1D O2D 168.31(7) . . ?
O3D K1D O2D 61.21(7) . . ?
O10D K1D O2D 78.12(7) . . ?
O9D K1D O2D 125.70(6) . . ?
O8D K1D O5D 81.65(7) . . ?
O3D K1D O5D 90.44(7) . . ?
O10D K1D O5D 176.78(7) . . ?
O9D K1D O5D 115.31(7) . . ?
O2D K1D O5D 103.30(7) . . ?
O8D K1D O12D 53.47(6) . . ?
O3D K1D O12D 175.70(8) . . ?
O10D K1D O12D 94.50(7) . . ?
O9D K1D O12D 103.19(7) . . ?
O2D K1D O12D 115.66(6) . . ?
O5D K1D O12D 87.49(6) . . ?
O8D K1D O4D 73.59(7) . . ?
O3D K1D O4D 61.56(7) . . ?
O10D K1D O4D 120.86(7) . . ?
O9D K1D O4D 64.25(6) . . ?
O2D K1D O4D 118.00(7) . . ?
O5D K1D O4D 55.92(6) . . ?
O12D K1D O4D 119.91(6) . . ?
O8D K1D O1D 121.76(7) . . ?
O3D K1D O1D 88.14(7) . . ?
O10D K1D O1D 130.70(7) . . ?
O9D K1D O1D 163.43(7) . . ?
O2D K1D O1D 57.28(6) . . ?
O5D K1D O1D 51.83(6) . . ?
O12D K1D O1D 87.62(7) . . ?
O4D K1D O1D 99.54(6) . . ?
O8D K1D O11D 102.04(7) . . ?
O3D K1D O11D 123.28(7) . . ?
O10D K1D O11D 61.27(7) . . ?
O9D K1D O11D 115.57(7) . . ?
O2D K1D O11D 66.32(6) . . ?
O5D K1D O11D 121.93(6) . . ?
O12D K1D O11D 55.24(6) . . ?
O4D K1D O11D 175.15(6) . . ?
O1D K1D O11D 80.88(6) . . ?
O8D K1D C3D 80.98(7) . . ?
O3D K1D C3D 108.43(7) . . ?
O10D K1D C3D 160.28(7) . . ?
O9D K1D C3D 130.38(7) . . ?
O2D K1D C3D 99.44(7) . . ?
O5D K1D C3D 22.74(6) . . ?
O12D K1D C3D 68.67(7) . . ?
O4D K1D C3D 77.78(6) . . ?
O1D K1D C3D 42.20(6) . . ?
O11D K1D C3D 99.63(7) . . ?
O8D K1D C4D 99.16(7) . . ?
O3D K1D C4D 107.25(7) . . ?
O10D K1D C4D 141.27(7) . . ?
O9D K1D C4D 153.90(7) . . ?
O2D K1D C4D 78.57(7) . . ?
O5D K1D C4D 41.91(6) . . ?
O12D K1D C4D 68.78(7) . . ?
O4D K1D C4D 97.38(7) . . ?
O1D K1D C4D 22.88(6) . . ?
O11D K1D C4D 81.12(7) . . ?
C3D K1D C4D 23.67(7) . . ?
C15D N1D C1D 128.7(3) . . ?
C15D N1D H1ND 117(2) . . ?
C1D N1D H1ND 115(2) . . ?
C3D C2D C1D 119.0(3) . . ?
C3D C2D H2D 120.5 . . ?
C1D C2D H2D 120.5 . . ?
C9D O2D C8D 114.4(2) . . ?
C9D O2D K1D 106.75(18) . . ?
C8D O2D K1D 120.26(17) . . ?
C16D N2D C19D 128.1(3) . . ?
C16D N2D H2ND 119(2) . . ?
C19D N2D H2ND 113(2) . . ?
C41D N3D C27D 128.5(3) . . ?
C41D N3D H3ND 112(2) . . ?
C27D N3D H3ND 119(2) . . ?
C11D O3D C10D 112.3(3) . . ?
C11D O3D K1D 117.52(19) . . ?
C10D O3D K1D 119.35(19) . . ?
O5D C3D C2D 124.6(3) . . ?
O5D C3D C4D 114.6(3) . . ?
C2D C3D C4D 120.9(3) . . ?
O5D C3D K1D 55.68(14) . . ?
C2D C3D K1D 134.7(2) . . ?
C4D C3D K1D 78.88(17) . . ?
C42D N4D C45D 127.0(3) . . ?
C42D N4D H4ND 113(3) . . ?
C45D N4D H4ND 118(3) . . ?
C13D O4D C12D 113.4(2) . . ?
C13D O4D K1D 120.47(17) . . ?
C12D O4D K1D 107.32(18) . . ?
O1D C4D C5D 126.0(3) . . ?
O1D C4D C3D 114.6(3) . . ?
C5D C4D C3D 119.4(3) . . ?
O1D C4D K1D 56.33(14) . . ?
C5D C4D K1D 136.8(2) . . ?
C3D C4D K1D 77.45(17) . . ?
C3D O5D C14D 118.6(2) . . ?
C3D O5D K1D 101.58(16) . . ?
C14D O5D K1D 112.04(17) . . ?
C4D C5D C6D 119.9(3) . . ?
C4D C5D H5D 120.1 . . ?
C6D C5D H5D 120.1 . . ?
C1D C6D C5D 120.3(3) . . ?
C1D C6D H6D 119.9 . . ?
C5D C6D H6D 119.9 . . ?
O1D C7D C8D 105.9(2) . . ?
O1D C7D H7DA 110.6 . . ?
C8D C7D H7DA 110.6 . . ?
O1D C7D H7DB 110.6 . . ?
C8D C7D H7DB 110.6 . . ?
H7DA C7D H7DB 108.7 . . ?
C30D O8D C33D 117.8(2) . . ?
C30D O8D K1D 120.61(18) . . ?
C33D O8D K1D 119.59(17) . . ?
O2D C8D C7D 107.5(2) . . ?
O2D C8D H8DA 110.2 . . ?
C7D C8D H8DA 110.2 . . ?
O2D C8D H8DB 110.2 . . ?
C7D C8D H8DB 110.2 . . ?
H8DA C8D H8DB 108.5 . . ?
C34D O9D C35D 113.5(3) . . ?
C34D O9D K1D 116.63(19) . . ?
C35D O9D K1D 108.23(18) . . ?
O2D C9D C10D 112.7(3) . . ?
O2D C9D K1D 50.50(14) . . ?
C10D C9D K1D 83.71(18) . . ?
O2D C9D H9DA 109.0 . . ?
C10D C9D H9DA 109.0 . . ?
K1D C9D H9DA 159.5 . . ?
O2D C9D H9DB 109.0 . . ?
C10D C9D H9DB 109.0 . . ?
K1D C9D H9DB 81.7 . . ?
H9DA C9D H9DB 107.8 . . ?
C37D O10D C36D 111.3(3) . . ?
C37D O10D K1D 119.36(19) . . ?
C36D O10D K1D 118.35(18) . . ?
O3D C10D C9D 109.0(3) . . ?
O3D C10D H10F 109.9 . . ?
C9D C10D H10F 109.9 . . ?
O3D C10D H10G 109.9 . . ?
C9D C10D H10G 109.9 . . ?
H10F C10D H10G 108.3 . . ?
C39D O11D C38D 112.2(2) . . ?
C39D O11D K1D 119.02(18) . . ?
C38D O11D K1D 105.63(17) . . ?
O3D C11D C12D 108.0(3) . . ?
O3D C11D H11G 110.1 . . ?
C12D C11D H11G 110.1 . . ?
O3D C11D H11H 110.1 . . ?
C12D C11D H11H 110.1 . . ?
H11G C11D H11H 108.4 . . ?
C29D O12D C40D 119.6(2) . . ?
C29D O12D K1D 115.71(17) . . ?
C40D O12D K1D 121.46(17) . . ?
O4D C12D C11D 112.7(3) . . ?
O4D C12D H12G 109.0 . . ?
C11D C12D H12G 109.0 . . ?
O4D C12D H12H 109.0 . . ?
C11D C12D H12H 109.0 . . ?
H12G C12D H12H 107.8 . . ?
O4D C13D C14D 107.7(3) . . ?
O4D C13D H13G 110.2 . . ?
C14D C13D H13G 110.2 . . ?
O4D C13D H13H 110.2 . . ?
C14D C13D H13H 110.2 . . ?
H13G C13D H13H 108.5 . . ?
O5D C14D C13D 105.3(3) . . ?
O5D C14D H14G 110.7 . . ?
C13D C14D H14G 110.7 . . ?
O5D C14D H14H 110.7 . . ?
C13D C14D H14H 110.7 . . ?
H14G C14D H14H 108.8 . . ?
N1D C15D C16D 128.2(3) . . ?
N1D C15D C18D 141.2(3) . . ?
C16D C15D C18D 90.6(3) . . ?
N2D C16D C15D 126.3(3) . . ?
N2D C16D C17D 140.1(3) . . ?
C15D C16D C17D 93.6(3) . . ?
O7D C17D C16D 138.2(3) . . ?
O7D C17D C18D 134.4(3) . . ?
C16D C17D C18D 87.4(2) . . ?
O6D C18D C15D 137.2(3) . . ?
O6D C18D C17D 134.4(3) . . ?
C15D C18D C17D 88.4(3) . . ?
N2D C19D C24D 123.0(3) . . ?
N2D C19D C20D 116.8(3) . . ?
C24D C19D C20D 120.1(3) . . ?
C21D C20D C19D 119.3(3) . . ?
C21D C20D H20D 120.4 . . ?
C19D C20D H20D 120.4 . . ?
C20D C21D C22D 121.5(3) . . ?
C20D C21D C25D 118.7(3) . . ?
C22D C21D C25D 119.7(3) . . ?
C23D C22D C21D 118.3(3) . . ?
C23D C22D H22D 120.8 . . ?
C21D C22D H22D 120.8 . . ?
C24D C23D C22D 121.5(3) . . ?
C24D C23D C26L 118.7(3) . . ?
C22D C23D C26L 119.8(3) . . ?
C24D C23D C26D 118.7(3) . . ?
C22D C23D C26D 119.8(3) . . ?
C24D C23D C26H 118.7(3) . . ?
C22D C23D C26H 119.8(3) . . ?
C23D C24D C19D 119.3(3) . . ?
C23D C24D H24D 120.3 . . ?
C19D C24D H24D 120.3 . . ?
F2D C25D F1D 107.5(3) . . ?
F2D C25D F3D 104.6(3) . . ?
F1D C25D F3D 105.3(3) . . ?
F2D C25D C21D 114.2(3) . . ?
F1D C25D C21D 112.7(3) . . ?
F3D C25D C21D 111.8(3) . . ?
F4D C26D F6D 107.9(5) . . ?
F4D C26D F5D 102.2(5) . . ?
F6D C26D F5D 105.6(5) . . ?
F4D C26D C23D 116.4(4) . . ?
F6D C26D C23D 114.1(3) . . ?
F5D C26D C23D 109.5(4) . . ?
F5H C26H F6H 111.4(7) . . ?
F5H C26H F4H 113.8(7) . . ?
F6H C26H F4H 101.2(7) . . ?
F5H C26H C23D 115.3(5) . . ?
F6H C26H C23D 110.5(5) . . ?
F4H C26H C23D 103.6(5) . . ?
F6L C26L F5L 104.1(8) . . ?
F6L C26L F4L 102.7(9) . . ?
F5L C26L F4L 111.4(7) . . ?
F6L C26L C23D 114.0(6) . . ?
F5L C26L C23D 111.7(5) . . ?
F4L C26L C23D 112.4(5) . . ?
C32D C27D C28D 121.0(3) . . ?
C32D C27D N3D 122.3(3) . . ?
C28D C27D N3D 116.7(3) . . ?
C29D C28D C27D 119.8(3) . . ?
C29D C28D H28D 120.1 . . ?
C27D C28D H28D 120.1 . . ?
C28D C29D O12D 126.1(3) . . ?
C28D C29D C30D 119.7(3) . . ?
O12D C29D C30D 114.3(3) . . ?
O8D C30D C31D 125.2(3) . . ?
O8D C30D C29D 114.8(3) . . ?
C31D C30D C29D 120.0(3) . . ?
C30D C31D C32D 120.3(3) . . ?
C30D C31D H31D 119.8 . . ?
C32D C31D H31D 119.8 . . ?
C27D C32D C31D 119.1(3) . . ?
C27D C32D H32D 120.5 . . ?
C31D C32D H32D 120.5 . . ?
O8D C33D C34D 107.0(3) . . ?
O8D C33D H33G 110.3 . . ?
C34D C33D H33G 110.3 . . ?
O8D C33D H33H 110.3 . . ?
C34D C33D H33H 110.3 . . ?
H33G C33D H33H 108.6 . . ?
O9D C34D C33D 107.8(3) . . ?
O9D C34D H34G 110.1 . . ?
C33D C34D H34G 110.1 . . ?
O9D C34D H34H 110.1 . . ?
C33D C34D H34H 110.1 . . ?
H34G C34D H34H 108.5 . . ?
O9D C35D C36D 113.7(3) . . ?
O9D C35D K1D 48.99(15) . . ?
C36D C35D K1D 84.11(19) . . ?
O9D C35D H35G 108.8 . . ?
C36D C35D H35G 108.8 . . ?
K1D C35D H35G 157.8 . . ?
O9D C35D H35H 108.8 . . ?
C36D C35D H35H 108.8 . . ?
K1D C35D H35H 83.8 . . ?
H35G C35D H35H 107.7 . . ?
O10D C36D C35D 109.0(3) . . ?
O10D C36D H36G 109.9 . . ?
C35D C36D H36G 109.9 . . ?
O10D C36D H36H 109.9 . . ?
C35D C36D H36H 109.9 . . ?
H36G C36D H36H 108.3 . . ?
O10D C37D C38D 109.4(3) . . ?
O10D C37D H37G 109.8 . . ?
C38D C37D H37G 109.8 . . ?
O10D C37D H37H 109.8 . . ?
C38D C37D H37H 109.8 . . ?
H37G C37D H37H 108.2 . . ?
O11D C38D C37D 114.2(3) . . ?
O11D C38D H38G 108.7 . . ?
C37D C38D H38G 108.7 . . ?
O11D C38D H38H 108.7 . . ?
C37D C38D H38H 108.7 . . ?
H38G C38D H38H 107.6 . . ?
O11D C39D C40D 108.8(3) . . ?
O11D C39D H39G 109.9 . . ?
C40D C39D H39G 109.9 . . ?
O11D C39D H39H 109.9 . . ?
C40D C39D H39H 109.9 . . ?
H39G C39D H39H 108.3 . . ?
O12D C40D C39D 106.3(3) . . ?
O12D C40D H40G 110.5 . . ?
C39D C40D H40G 110.5 . . ?
O12D C40D H40H 110.5 . . ?
C39D C40D H40H 110.5 . . ?
H40G C40D H40H 108.7 . . ?
N3D C41D C42D 129.1(3) . . ?
N3D C41D C44D 139.2(3) . . ?
C42D C41D C44D 91.7(3) . . ?
N4D C42D C41D 129.2(3) . . ?
N4D C42D C43D 138.1(3) . . ?
C41D C42D C43D 92.7(3) . . ?
O14D C43D C42D 138.5(3) . . ?
O14D C43D C44D 133.7(3) . . ?
C42D C43D C44D 87.8(3) . . ?
O13D C44D C41D 138.4(3) . . ?
O13D C44D C43D 133.9(3) . . ?
C41D C44D C43D 87.7(3) . . ?
C46D C45D C50D 120.7(3) . . ?
C46D C45D N4D 117.0(3) . . ?
C50D C45D N4D 122.3(3) . . ?
C47D C46D C45D 119.3(3) . . ?
C47D C46D H46D 120.3 . . ?
C45D C46D H46D 120.3 . . ?
C46D C47D C48D 120.7(3) . . ?
C46D C47D C51D 120.0(3) . . ?
C48D C47D C51D 119.0(3) . . ?
C49D C48D C47D 118.8(3) . . ?
C49D C48D H48D 120.6 . . ?
C47D C48D H48D 120.6 . . ?
C48D C49D C50D 121.7(3) . . ?
C48D C49D C52D 121.0(3) . . ?
C50D C49D C52D 117.3(3) . . ?
C49D C50D C45D 118.7(3) . . ?
C49D C50D H50D 120.7 . . ?
C45D C50D H50D 120.7 . . ?
F8D C51D F7D 107.0(3) . . ?
F8D C51D F9D 105.6(3) . . ?
F7D C51D F9D 106.3(3) . . ?
F8D C51D C47D 112.0(3) . . ?
F7D C51D C47D 111.8(3) . . ?
F9D C51D C47D 113.5(3) . . ?
F12D C52D F10D 107.0(3) . . ?
F12D C52D F11D 106.6(4) . . ?
F10D C52D F11D 104.4(3) . . ?
F12D C52D C49D 113.2(3) . . ?
F10D C52D C49D 112.7(3) . . ?
F11D C52D C49D 112.3(3) . . ?
N1_7 C1_7 C2_7 174.3(13) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
N1_8 C1_8 C2_8 177.5(7) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
N1_9 C1_9 C2_9 178.3(6) . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
C1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
N1_10 C1_10 C2_10 178.5(7) . . ?
C1_10 C2_10 H2A_10 109.5 . . ?
C1_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
C1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
N1_11 C1_11 C2_11 176.5(6) . . ?
C1_11 C2_11 H2A_11 109.5 . . ?
C1_11 C2_11 H2B_11 109.5 . . ?
H2A_11 C2_11 H2B_11 109.5 . . ?
C1_11 C2_11 H2C_11 109.5 . . ?
H2A_11 C2_11 H2C_11 109.5 . . ?
H2B_11 C2_11 H2C_11 109.5 . . ?
N1_12 C1_12 C2_12 177.6(10) . . ?
C1_12 C2_12 H2A_12 109.5 . . ?
C1_12 C2_12 H2B_12 109.5 . . ?
H2A_12 C2_12 H2B_12 109.5 . . ?
C1_12 C2_12 H2C_12 109.5 . . ?
H2A_12 C2_12 H2C_12 109.5 . . ?
H2B_12 C2_12 H2C_12 109.5 . . ?
N1_13 C1_13 C2_13 179.5(8) . . ?
C1_13 C2_13 H2A_13 109.5 . . ?
C1_13 C2_13 H2B_13 109.5 . . ?
H2A_13 C2_13 H2B_13 109.5 . . ?
C1_13 C2_13 H2C_13 109.5 . . ?
H2A_13 C2_13 H2C_13 109.5 . . ?
H2B_13 C2_13 H2C_13 109.5 . . ?
N1_14 C1_14 C2_14 175.2(11) . . ?
C1_14 C2_14 H2A_14 109.5 . . ?
C1_14 C2_14 H2B_14 109.5 . . ?
H2A_14 C2_14 H2B_14 109.5 . . ?
C1_14 C2_14 H2C_14 109.5 . . ?
H2A_14 C2_14 H2C_14 109.5 . . ?
H2B_14 C2_14 H2C_14 109.5 . . ?
N1B_14 C1B_14 C2B_14 177.8(17) . . ?
C1B_14 C2B_14 H2B1_14 109.5 . . ?
C1B_14 C2B_14 H2B2_14 109.5 . . ?
H2B1_14 C2B_14 H2B2_14 109.5 . . ?
C1B_14 C2B_14 H2B3_14 109.5 . . ?
H2B1_14 C2B_14 H2B3_14 109.5 . . ?
H2B2_14 C2B_14 H2B3_14 109.5 . . ?
N1C_14 C1C_14 C2C_14 177.5(10) . . ?
C1C_14 C2C_14 H2C1_14 109.5 . . ?
C1C_14 C2C_14 H2C2_14 109.5 . . ?
H2C1_14 C2C_14 H2C2_14 109.5 . . ?
C1C_14 C2C_14 H2C3_14 109.5 . . ?
H2C1_14 C2C_14 H2C3_14 109.5 . . ?
H2C2_14 C2C_14 H2C3_14 109.5 . . ?
N1D_14 C1D_14 C2D_14 170.1(16) . . ?
C1D_14 C2D_14 H2D1_14 109.5 . . ?
C1D_14 C2D_14 H2D2_14 109.5 . . ?
H2D1_14 C2D_14 H2D2_14 109.5 . . ?
C1D_14 C2D_14 H2D3_14 109.5 . . ?
H2D1_14 C2D_14 H2D3_14 109.5 . . ?
H2D2_14 C2D_14 H2D3_14 109.5 . . ?
C2_15 C1_15 N1_15 154(3) . . ?
C1_15 C2_15 H2A_15 109.5 . . ?
C1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C1_15 C2_15 H2C_15 109.5 . . ?
H2A_15 C2_15 H2C_15 109.5 . . ?
H2B_15 C2_15 H2C_15 109.5 . . ?
N1B_15 C1B_15 C2B_15 163(2) . . ?
C1B_15 C2B_15 H2B1_15 109.5 . . ?
C1B_15 C2B_15 H2B2_15 109.5 . . ?
H2B1_15 C2B_15 H2B2_15 109.5 . . ?
C1B_15 C2B_15 H2B3_15 109.5 . . ?
H2B1_15 C2B_15 H2B3_15 109.5 . . ?
H2B2_15 C2B_15 H2B3_15 109.5 . . ?
N1_16 C1_16 C2_16 176.1(11) . . ?
C1_16 C2_16 H2A_16 109.5 . . ?
C1_16 C2_16 H2B_16 109.5 . . ?
H2A_16 C2_16 H2B_16 109.5 . . ?
C1_16 C2_16 H2C_16 109.5 . . ?
H2A_16 C2_16 H2C_16 109.5 . . ?
H2B_16 C2_16 H2C_16 109.5 . . ?
N1B_16 C1B_16 C2B_16 156.1(13) . . ?
C1B_16 C2B_16 H2B1_16 109.5 . . ?
C1B_16 C2B_16 H2B2_16 109.5 . . ?
H2B1_16 C2B_16 H2B2_16 109.5 . . ?
C1B_16 C2B_16 H2B3_16 109.5 . . ?
H2B1_16 C2B_16 H2B3_16 109.5 . . ?
H2B2_16 C2B_16 H2B3_16 109.5 . . ?
N1C_16 C1C_16 C2C_16 177(3) . . ?
C1C_16 C2C_16 H2C1_16 109.5 . . ?
C1C_16 C2C_16 H2C2_16 109.5 . . ?
H2C1_16 C2C_16 H2C2_16 109.5 . . ?
C1C_16 C2C_16 H2C3_16 109.5 . . ?
H2C1_16 C2C_16 H2C3_16 109.5 . . ?
H2C2_16 C2C_16 H2C3_16 109.5 . . ?
N1D_16 C1D_16 C2D_16 166(2) . . ?
C1D_16 C2D_16 H2D1_16 109.5 . . ?
C1D_16 C2D_16 H2D2_16 109.5 . . ?
H2D1_16 C2D_16 H2D2_16 109.5 . . ?
C1D_16 C2D_16 H2D3_16 109.5 . . ?
H2D1_16 C2D_16 H2D3_16 109.5 . . ?
H2D2_16 C2D_16 H2D3_16 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15A N1A C1A C6A -9.8(5) . . . . ?
C15A N1A C1A C2A 169.3(3) . . . . ?
C6A C1A C2A C3A 0.4(5) . . . . ?
N1A C1A C2A C3A -178.7(3) . . . . ?
C1A C2A C3A O5A -178.5(3) . . . . ?
C1A C2A C3A C4A -0.1(5) . . . . ?
C7A O1A C4A C5A 18.8(5) . . . . ?
K1A O1A C4A C5A -144.4(3) . . . . ?
C7A O1A C4A C3A -161.7(3) . . . . ?
K1A O1A C4A C3A 35.1(4) . . . . ?
C2A C3A C4A C5A -1.0(5) . . . . ?
O5A C3A C4A C5A 177.6(3) . . . . ?
C2A C3A C4A O1A 179.5(3) . . . . ?
O5A C3A C4A O1A -1.9(4) . . . . ?
O1A C4A C5A C6A -178.9(3) . . . . ?
C3A C4A C5A C6A 1.7(5) . . . . ?
C2A C3A O5A C14A -28.5(4) . . . . ?
C4A C3A O5A C14A 153.0(3) . . . . ?
C2A C3A O5A K1A 149.7(2) . . . . ?
C4A C3A O5A K1A -28.8(3) . . . . ?
C2A C1A C6A C5A 0.3(5) . . . . ?
N1A C1A C6A C5A 179.3(3) . . . . ?
C4A C5A C6A C1A -1.4(5) . . . . ?
C4A O1A C7A C8A 146.4(3) . . . . ?
K1A O1A C7A C8A -48.9(3) . . . . ?
C9A O2A C8A C7A -177.9(3) . . . . ?
K1A O2A C8A C7A -47.4(3) . . . . ?
O1A C7A C8A O2A 62.5(4) . . . . ?
C8A O2A C9A C10A 74.2(4) . . . . ?
K1A O2A C9A C10A -60.3(3) . . . . ?
C8A O2A C9A K1A 134.5(3) . . . . ?
C11A O3A C10A C9A -175.2(3) . . . . ?
K1A O3A C10A C9A -26.5(4) . . . . ?
O2A C9A C10A O3A 59.2(4) . . . . ?
K1A C9A C10A O3A 18.6(3) . . . . ?
C10A O3A C11A C12A 176.0(3) . . . . ?
K1A O3A C11A C12A 28.8(4) . . . . ?
C13A O4A C12A C11A -70.3(4) . . . . ?
K1A O4A C12A C11A 57.0(3) . . . . ?
O3A C11A C12A O4A -59.5(4) . . . . ?
C12A O4A C13A C14A 179.8(3) . . . . ?
K1A O4A C13A C14A 56.3(3) . . . . ?
C3A O5A C14A C13A -140.0(3) . . . . ?
K1A O5A C14A C13A 41.8(3) . . . . ?
O4A C13A C14A O5A -63.7(4) . . . . ?
C1A N1A C15A C16A -169.3(3) . . . . ?
C1A N1A C15A C18A 7.5(6) . . . . ?
C19A N2A C16A C15A 178.3(3) . . . . ?
C19A N2A C16A C17A 0.1(6) . . . . ?
N1A C15A C16A N2A -2.8(6) . . . . ?
C18A C15A C16A N2A 179.2(3) . . . . ?
N1A C15A C16A C17A 176.0(3) . . . . ?
C18A C15A C16A C17A -1.9(3) . . . . ?
N2A C16A C17A O7A 0.7(8) . . . . ?
C15A C16A C17A O7A -177.9(5) . . . . ?
N2A C16A C17A C18A -179.5(4) . . . . ?
C15A C16A C17A C18A 1.9(3) . . . . ?
N1A C15A C18A O6A 4.1(9) . . . . ?
C16A C15A C18A O6A -178.3(5) . . . . ?
N1A C15A C18A C17A -175.7(4) . . . . ?
C16A C15A C18A C17A 1.9(3) . . . . ?
O7A C17A C18A O6A -1.8(8) . . . . ?
C16A C17A C18A O6A 178.4(5) . . . . ?
O7A C17A C18A C15A 178.0(5) . . . . ?
C16A C17A C18A C15A -1.8(3) . . . . ?
C16A N2A C19A C20A -177.3(3) . . . . ?
C16A N2A C19A C24A 3.4(5) . . . . ?
N2A C19A C20A C21I 179.3(3) . . . . ?
C24A C19A C20A C21I -1.3(5) . . . . ?
N2A C19A C20A C21A 179.3(3) . . . . ?
C24A C19A C20A C21A -1.3(5) . . . . ?
N2A C19A C20A C21E 179.3(3) . . . . ?
C24A C19A C20A C21E -1.3(5) . . . . ?
C19A C20A C21A C22A 1.3(6) . . . . ?
C19A C20A C21A C25A -168.8(6) . . . . ?
C22A C21A C25A F2A -90.7(7) . . . . ?
C20A C21A C25A F2A 79.6(8) . . . . ?
C22A C21A C25A F1A 147.1(5) . . . . ?
C20A C21A C25A F1A -42.6(9) . . . . ?
C22A C21A C25A F3A 45.9(9) . . . . ?
C20A C21A C25A F3A -143.8(6) . . . . ?
C19A C20A C21E C22A 1.3(6) . . . . ?
C19A C20A C21E C25E 170.6(7) . . . . ?
C22A C21E C25E F1E 124.9(10) . . . . ?
C20A C21E C25E F1E -43.9(14) . . . . ?
C22A C21E C25E F2E -110.2(9) . . . . ?
C20A C21E C25E F2E 81.0(9) . . . . ?
C22A C21E C25E F3E -16.8(13) . . . . ?
C20A C21E C25E F3E 174.3(7) . . . . ?
C19A C20A C21I C22A 1.3(6) . . . . ?
C19A C20A C21I C25I 172.3(14) . . . . ?
C22A C21I C25I F2I 57(2) . . . . ?
C20A C21I C25I F2I -114.8(19) . . . . ?
C22A C21I C25I F1I -161(2) . . . . ?
C20A C21I C25I F1I 28(3) . . . . ?
C22A C21I C25I F3I -49(2) . . . . ?
C20A C21I C25I F3I 139.7(15) . . . . ?
C20A C21A C22A C23A -0.3(7) . . . . ?
C25A C21A C22A C23A 169.9(6) . . . . ?
C20A C21E C22A C23A -0.3(7) . . . . ?
C25E C21E C22A C23A -168.4(7) . . . . ?
C20A C21I C22A C23A -0.3(7) . . . . ?
C25I C21I C22A C23A -172.0(13) . . . . ?
C21A C22A C23A C24A -0.9(7) . . . . ?
C21E C22A C23A C24A -0.9(7) . . . . ?
C21I C22A C23A C24A -0.9(7) . . . . ?
C21E C22A C23A C26E 177.0(4) . . . . ?
C21A C22A C23A C26A 177.0(4) . . . . ?
C22A C23A C24A C19A 0.9(6) . . . . ?
C26E C23A C24A C19A -177.0(4) . . . . ?
C26A C23A C24A C19A -177.0(4) . . . . ?
C20A C19A C24A C23A 0.2(5) . . . . ?
N2A C19A C24A C23A 179.5(3) . . . . ?
C24A C23A C26A F6A -145.7(6) . . . . ?
C22A C23A C26A F6A 36.4(8) . . . . ?
C24A C23A C26A F5A -8.1(8) . . . . ?
C22A C23A C26A F5A 174.0(6) . . . . ?
C24A C23A C26A F4A 102.6(5) . . . . ?
C22A C23A C26A F4A -75.4(6) . . . . ?
C24A C23A C26E F6E 163.6(7) . . . . ?
C22A C23A C26E F6E -14.3(9) . . . . ?
C24A C23A C26E F5E 23.6(9) . . . . ?
C22A C23A C26E F5E -154.4(7) . . . . ?
C24A C23A C26E F4E -87.0(7) . . . . ?
C22A C23A C26E F4E 95.1(7) . . . . ?
C41A N3A C27A C32A -173.1(3) . . . . ?
C41A N3A C27A C28A 7.5(5) . . . . ?
C32A C27A C28A C29A -0.2(4) . . . . ?
N3A C27A C28A C29A 179.2(3) . . . . ?
C40A O12A C29A C28A 4.3(4) . . . . ?
K1A O12A C29A C28A 124.2(3) . . . . ?
C40A O12A C29A C30A -175.3(3) . . . . ?
K1A O12A C29A C30A -55.5(3) . . . . ?
C40A O12A C29A K1A -119.9(3) . . . . ?
C27A C28A C29A O12A -179.3(3) . . . . ?
C27A C28A C29A C30A 0.3(4) . . . . ?
C27A C28A C29A K1A -106.4(3) . . . . ?
C33A O8A C30A C31A -6.2(4) . . . . ?
K1A O8A C30A C31A -126.0(3) . . . . ?
C33A O8A C30A C29A 173.4(3) . . . . ?
K1A O8A C30A C29A 53.5(3) . . . . ?
C33A O8A C30A K1A 119.9(2) . . . . ?
O12A C29A C30A C31A 179.7(3) . . . . ?
C28A C29A C30A C31A 0.0(4) . . . . ?
K1A C29A C30A C31A 135.9(3) . . . . ?
O12A C29A C30A O8A 0.1(4) . . . . ?
C28A C29A C30A O8A -179.5(3) . . . . ?
K1A C29A C30A O8A -43.6(2) . . . . ?
O12A C29A C30A K1A 43.8(2) . . . . ?
C28A C29A C30A K1A -135.9(3) . . . . ?
O8A C30A C31A C32A 179.1(3) . . . . ?
C29A C30A C31A C32A -0.4(4) . . . . ?
K1A C30A C31A C32A 102.6(3) . . . . ?
C28A C27A C32A C31A -0.2(4) . . . . ?
N3A C27A C32A C31A -179.7(3) . . . . ?
C30A C31A C32A C27A 0.5(4) . . . . ?
C30A O8A C33A C34A -179.5(2) . . . . ?
K1A O8A C33A C34A -65.3(3) . . . . ?
C35A O9A C34A C33A -164.6(3) . . . . ?
K1A O9A C34A C33A -35.1(3) . . . . ?
O8A C33A C34A O9A 66.3(3) . . . . ?
C34A O9A C35A C36A 78.0(4) . . . . ?
K1A O9A C35A C36A -57.4(3) . . . . ?
C37A O10A C36A C35A -176.0(3) . . . . ?
K1A O10A C36A C35A -37.1(3) . . . . ?
O9A C35A C36A O10A 65.7(4) . . . . ?
C36A O10A C37A C38A 179.7(3) . . . . ?
K1A O10A C37A C38A 39.8(3) . . . . ?
C39A O11A C38A C37A -84.2(3) . . . . ?
K1A O11A C38A C37A 55.5(3) . . . . ?
O10A C37A C38A O11A -65.8(4) . . . . ?
C38A O11A C39A C40A 165.8(3) . . . . ?
K1A O11A C39A C40A 31.2(3) . . . . ?
C29A O12A C40A C39A -176.9(2) . . . . ?
K1A O12A C40A C39A 67.3(2) . . . . ?
O11A C39A C40A O12A -64.3(3) . . . . ?
C27A N3A C41A C42A 178.3(3) . . . . ?
C27A N3A C41A C44A 1.0(6) . . . . ?
C45A N4A C42A C41A 178.3(3) . . . . ?
C45A N4A C42A C43A -4.8(6) . . . . ?
N3A C41A C42A N4A 1.4(5) . . . . ?
C44A C41A C42A N4A 179.7(3) . . . . ?
N3A C41A C42A C43A -176.6(3) . . . . ?
C44A C41A C42A C43A 1.8(3) . . . . ?
N4A C42A C43A O14A -0.9(7) . . . . ?
C41A C42A C43A O14A 176.7(4) . . . . ?
N4A C42A C43A C44A -179.3(4) . . . . ?
C41A C42A C43A C44A -1.7(2) . . . . ?
N3A C41A C44A O13A -1.7(7) . . . . ?
C42A C41A C44A O13A -179.7(4) . . . . ?
N3A C41A C44A C43A 176.2(4) . . . . ?
C42A C41A C44A C43A -1.7(2) . . . . ?
O14A C43A C44A O13A 1.2(7) . . . . ?
C42A C43A C44A O13A 179.7(4) . . . . ?
O14A C43A C44A C41A -176.8(4) . . . . ?
C42A C43A C44A C41A 1.6(2) . . . . ?
C42A N4A C45A C50A -16.8(5) . . . . ?
C42A N4A C45A C46A 162.5(3) . . . . ?
C50A C45A C46A C47A 1.9(5) . . . . ?
N4A C45A C46A C47A -177.4(3) . . . . ?
C45A C46A C47A C48A -2.1(5) . . . . ?
C45A C46A C47A C51E 174.5(3) . . . . ?
C45A C46A C47A C51A 174.5(3) . . . . ?
C46A C47A C48A C49A 0.8(5) . . . . ?
C51E C47A C48A C49A -175.7(3) . . . . ?
C51A C47A C48A C49A -175.7(3) . . . . ?
C47A C48A C49A C50A 0.6(5) . . . . ?
C47A C48A C49A C52A 178.6(3) . . . . ?
C48A C49A C50A C45A -0.7(5) . . . . ?
C52A C49A C50A C45A -178.7(3) . . . . ?
N4A C45A C50A C49A 178.7(3) . . . . ?
C46A C45A C50A C49A -0.6(5) . . . . ?
C46A C47A C51A F9A 153.0(5) . . . . ?
C48A C47A C51A F9A -30.4(6) . . . . ?
C46A C47A C51A F7A -81.4(6) . . . . ?
C48A C47A C51A F7A 95.2(5) . . . . ?
C46A C47A C51A F8A 35.1(5) . . . . ?
C48A C47A C51A F8A -148.3(4) . . . . ?
C46A C47A C51E F7E 70.4(8) . . . . ?
C48A C47A C51E F7E -113.0(8) . . . . ?
C46A C47A C51E F9E -49.1(8) . . . . ?
C48A C47A C51E F9E 127.5(7) . . . . ?
C46A C47A C51E F8E -168.9(5) . . . . ?
C48A C47A C51E F8E 7.7(7) . . . . ?
C50A C49A C52A F12A -146.9(3) . . . . ?
C48A C49A C52A F12A 35.1(5) . . . . ?
C50A C49A C52A F11A -24.7(5) . . . . ?
C48A C49A C52A F11A 157.3(3) . . . . ?
C50A C49A C52A F10A 93.8(4) . . . . ?
C48A C49A C52A F10A -84.2(4) . . . . ?
C15B N1B C1B C6B -14.8(5) . . . . ?
C15B N1B C1B C2B 164.8(3) . . . . ?
C6B C1B C2B C3B 1.8(5) . . . . ?
N1B C1B C2B C3B -177.8(3) . . . . ?
C1B C2B C3B O5B 179.9(3) . . . . ?
C1B C2B C3B C4B 0.2(5) . . . . ?
C1B C2B C3B C4F 0.2(5) . . . . ?
C2B C1B C6B C5B -2.3(5) . . . . ?
N1B C1B C6B C5B 177.3(3) . . . . ?
C4F C5B C6B C1B 0.8(6) . . . . ?
C4B C5B C6B C1B 0.8(6) . . . . ?
C6B C5B C4B O1B -175.4(4) . . . . ?
C6B C5B C4B C3B 1.1(6) . . . . ?
C2B C3B C4B C5B -1.6(6) . . . . ?
O5B C3B C4B C5B 178.6(4) . . . . ?
C2B C3B C4B O1B 175.4(3) . . . . ?
O5B C3B C4B O1B -4.3(5) . . . . ?
C5B C4B O1B C7B 15.5(8) . . . . ?
C3B C4B O1B C7B -161.2(5) . . . . ?
C5B C4B O1B K1B -135.3(4) . . . . ?
C3B C4B O1B K1B 48.0(5) . . . . ?
C4B O1B C7B C8B 151.0(5) . . . . ?
K1B O1B C7B C8B -56.8(5) . . . . ?
O1B C7B C8B O2B 61.7(6) . . . . ?
C7B C8B O2B C9B -172.7(4) . . . . ?
C7B C8B O2B K1B -39.4(6) . . . . ?
C8B O2B C9B C10B 79.7(6) . . . . ?
K1B O2B C9B C10B -57.7(6) . . . . ?
C8B O2B C9B K1B 137.4(5) . . . . ?
O2B C9B C10B O3B 63.0(7) . . . . ?
K1B C9B C10B O3B 24.4(4) . . . . ?
C9B C10B O3B C11B -179.5(5) . . . . ?
C9B C10B O3B K1B -34.3(6) . . . . ?
C10B O3B C11B C12B 171.9(5) . . . . ?
K1B O3B C11B C12B 29.7(6) . . . . ?
O3B C11B C12B O4B -59.9(7) . . . . ?
C11B C12B O4B C13B -74.7(7) . . . . ?
C11B C12B O4B K1B 58.3(6) . . . . ?
C6B C5B C4F C3B 1.1(6) . . . . ?
C6B C5B C4F O1F 157.3(7) . . . . ?
C2B C3B C4F C5B -1.6(6) . . . . ?
O5B C3B C4F C5B 178.6(4) . . . . ?
C2B C3B C4F O1F -156.2(7) . . . . ?
O5B C3B C4F O1F 24.0(8) . . . . ?
C5B C4F O1F C7F 47.5(12) . . . . ?
C3B C4F O1F C7F -156.7(9) . . . . ?
C5B C4F O1F K1B -154.0(5) . . . . ?
C3B C4F O1F K1B 1.8(11) . . . . ?
C4F O1F C7F C8F 101.5(15) . . . . ?
K1B O1F C7F C8F -57.2(17) . . . . ?
O1F C7F C8F O2F 54(2) . . . . ?
C7F C8F O2F C9F -174.0(18) . . . . ?
C7F C8F O2F K1B -31(3) . . . . ?
C8F O2F C9F C10F 179(2) . . . . ?
K1B O2F C9F C10F 35.0(18) . . . . ?
O2F C9F C10F O3F -63(2) . . . . ?
O2F C9F C10F K1B -26.4(14) . . . . ?
C9F C10F O3F C11F -80(2) . . . . ?
K1B C10F O3F C11F -142(3) . . . . ?
C9F C10F O3F K1B 62(2) . . . . ?
C10F O3F C11F C12F -177(2) . . . . ?
K1B O3F C11F C12F 42(3) . . . . ?
O3F C11F C12F O4F -64(5) . . . . ?
C11F C12F O4F C13B -80(4) . . . . ?
C11F C12F O4F K1B 45(4) . . . . ?
C12F O4F C13B C14B 158.6(11) . . . . ?
K1B O4F C13B C14B 46.6(5) . . . . ?
C12B O4B C13B C14B 174.6(6) . . . . ?
K1B O4B C13B C14B 46.6(5) . . . . ?
O4F C13B C14B O5B -60.7(5) . . . . ?
O4B C13B C14B O5B -60.7(5) . . . . ?
C2B C3B O5B C14B -8.2(5) . . . . ?
C4B C3B O5B C14B 171.5(3) . . . . ?
C4F C3B O5B C14B 171.5(3) . . . . ?
C2B C3B O5B K1B 145.6(3) . . . . ?
C4B C3B O5B K1B -34.6(4) . . . . ?
C4F C3B O5B K1B -34.6(4) . . . . ?
C13B C14B O5B C3B -157.8(3) . . . . ?
C13B C14B O5B K1B 50.4(4) . . . . ?
C1B N1B C15B C16B -167.9(3) . . . . ?
C1B N1B C15B C18B 11.4(6) . . . . ?
C19B N2B C16B C15B 173.6(3) . . . . ?
C19B N2B C16B C17B -6.1(6) . . . . ?
N1B C15B C16B N2B -2.1(6) . . . . ?
C18B C15B C16B N2B 178.4(3) . . . . ?
N1B C15B C16B C17B 177.8(3) . . . . ?
C18B C15B C16B C17B -1.7(3) . . . . ?
N2B C16B C17B O7B 3.1(8) . . . . ?
C15B C16B C17B O7B -176.7(5) . . . . ?
N2B C16B C17B C18B -178.5(4) . . . . ?
C15B C16B C17B C18B 1.7(3) . . . . ?
N1B C15B C18B O6B 2.5(8) . . . . ?
C16B C15B C18B O6B -178.1(5) . . . . ?
N1B C15B C18B C17B -177.7(4) . . . . ?
C16B C15B C18B C17B 1.7(3) . . . . ?
O7B C17B C18B O6B -3.4(8) . . . . ?
C16B C17B C18B O6B 178.2(5) . . . . ?
O7B C17B C18B C15B 176.8(5) . . . . ?
C16B C17B C18B C15B -1.6(3) . . . . ?
C16B N2B C19B C24B 0.4(5) . . . . ?
C16B N2B C19B C20B -179.8(3) . . . . ?
C24B C19B C20B C21B -0.9(5) . . . . ?
N2B C19B C20B C21B 179.3(3) . . . . ?
C19B C20B C21B C22B 0.6(5) . . . . ?
C19B C20B C21B C25B -177.0(3) . . . . ?
C20B C21B C22B C23B -0.1(5) . . . . ?
C25B C21B C22B C23B 177.5(3) . . . . ?
C21B C22B C23B C24B -0.2(6) . . . . ?
C21B C22B C23B C26B 177.8(4) . . . . ?
C22B C23B C24B C19B 0.0(5) . . . . ?
C26B C23B C24B C19B -178.0(3) . . . . ?
C20B C19B C24B C23B 0.6(5) . . . . ?
N2B C19B C24B C23B -179.7(3) . . . . ?
C22B C21B C25B F3B 146.4(3) . . . . ?
C20B C21B C25B F3B -36.0(4) . . . . ?
C22B C21B C25B F1B 26.0(5) . . . . ?
C20B C21B C25B F1B -156.4(3) . . . . ?
C22B C21B C25B F2B -94.7(4) . . . . ?
C20B C21B C25B F2B 82.9(4) . . . . ?
C24B C23B C26B F5B -133.2(4) . . . . ?
C22B C23B C26B F5B 48.8(5) . . . . ?
C24B C23B C26B F6B -9.3(6) . . . . ?
C22B C23B C26B F6B 172.6(4) . . . . ?
C24B C23B C26B F4B 108.7(4) . . . . ?
C22B C23B C26B F4B -69.4(5) . . . . ?
C41B N3B C27B C32B -174.8(3) . . . . ?
C41B N3B C27B C28B 5.7(5) . . . . ?
C32B C27B C28B C29B -0.7(5) . . . . ?
N3B C27B C28B C29B 178.8(3) . . . . ?
C40B O12B C29B C28B 3.0(5) . . . . ?
K1B O12B C29B C28B 123.2(3) . . . . ?
C40B O12B C29B C30B -178.0(3) . . . . ?
K1B O12B C29B C30B -57.8(3) . . . . ?
C40B O12B C29B K1B -120.2(3) . . . . ?
C27B C28B C29B O12B 180.0(3) . . . . ?
C27B C28B C29B C30B 1.1(5) . . . . ?
C27B C28B C29B K1B -105.2(3) . . . . ?
C33B O8B C30B C31B -9.6(5) . . . . ?
K1B O8B C30B C31B -124.4(3) . . . . ?
C33B O8B C30B C29B 169.7(3) . . . . ?
K1B O8B C30B C29B 54.8(3) . . . . ?
C33B O8B C30B K1B 114.8(3) . . . . ?
O12B C29B C30B O8B 0.9(4) . . . . ?
C28B C29B C30B O8B 179.9(3) . . . . ?
K1B C29B C30B O8B -45.0(2) . . . . ?
O12B C29B C30B C31B -179.8(3) . . . . ?
C28B C29B C30B C31B -0.8(5) . . . . ?
K1B C29B C30B C31B 134.3(3) . . . . ?
O12B C29B C30B K1B 45.9(2) . . . . ?
C28B C29B C30B K1B -135.1(3) . . . . ?
O8B C30B C31B C32B 179.3(3) . . . . ?
C29B C30B C31B C32B 0.1(5) . . . . ?
K1B C30B C31B C32B 101.6(3) . . . . ?
C28B C27B C32B C31B 0.0(5) . . . . ?
N3B C27B C32B C31B -179.5(3) . . . . ?
C30B C31B C32B C27B 0.3(5) . . . . ?
C30B O8B C33B C34B -174.9(3) . . . . ?
K1B O8B C33B C34B -64.2(3) . . . . ?
C35B O9B C34B C33B -168.4(3) . . . . ?
K1B O9B C34B C33B -34.1(3) . . . . ?
O8B C33B C34B O9B 66.5(3) . . . . ?
C34B O9B C35B C36B 80.5(4) . . . . ?
K1B O9B C35B C36B -59.9(3) . . . . ?
C34B O9B C35B K1B 140.5(3) . . . . ?
C37B O10B C36B C35B -174.7(3) . . . . ?
K1B O10B C36B C35B -36.8(3) . . . . ?
O9B C35B C36B O10B 67.0(4) . . . . ?
K1B C35B C36B O10B 26.3(2) . . . . ?
C36B O10B C37B C38B 176.0(3) . . . . ?
K1B O10B C37B C38B 39.3(3) . . . . ?
C39B O11B C38B C37B -86.1(4) . . . . ?
K1B O11B C38B C37B 55.5(3) . . . . ?
O10B C37B C38B O11B -64.0(4) . . . . ?
C38B O11B C39B C40B 169.9(3) . . . . ?
K1B O11B C39B C40B 33.4(3) . . . . ?
C29B O12B C40B C39B -178.4(3) . . . . ?
K1B O12B C40B C39B 66.3(3) . . . . ?
O11B C39B C40B O12B -65.0(3) . . . . ?
C27B N3B C41B C42B 179.4(3) . . . . ?
C27B N3B C41B C44B 1.3(6) . . . . ?
C45B N4B C42B C41B 178.8(3) . . . . ?
C45B N4B C42B C43B -1.6(6) . . . . ?
N3B C41B C42B N4B 0.5(5) . . . . ?
C44B C41B C42B N4B 179.2(3) . . . . ?
N3B C41B C42B C43B -179.2(3) . . . . ?
C44B C41B C42B C43B -0.5(3) . . . . ?
N4B C42B C43B O14B 0.0(8) . . . . ?
C41B C42B C43B O14B 179.7(4) . . . . ?
N4B C42B C43B C44B -179.2(4) . . . . ?
C41B C42B C43B C44B 0.5(2) . . . . ?
N3B C41B C44B O13B 0.6(7) . . . . ?
C42B C41B C44B O13B -177.8(4) . . . . ?
N3B C41B C44B C43B 178.9(4) . . . . ?
C42B C41B C44B C43B 0.5(2) . . . . ?
O14B C43B C44B O13B -1.3(7) . . . . ?
C42B C43B C44B O13B 177.9(4) . . . . ?
O14B C43B C44B C41B -179.7(4) . . . . ?
C42B C43B C44B C41B -0.5(2) . . . . ?
C42B N4B C45B C50B -7.2(5) . . . . ?
C42B N4B C45B C46B 173.8(3) . . . . ?
C50B C45B C46B C47B 0.6(5) . . . . ?
N4B C45B C46B C47B 179.7(3) . . . . ?
C45B C46B C47B C48B -0.9(5) . . . . ?
C45B C46B C47B C51B 175.6(3) . . . . ?
C46B C47B C48B C49B 0.0(5) . . . . ?
C51B C47B C48B C49B -176.5(3) . . . . ?
C47B C48B C49B C50B 1.2(5) . . . . ?
C47B C48B C49B C52F -177.3(3) . . . . ?
C47B C48B C49B C52B -177.3(3) . . . . ?
N4B C45B C50B C49B -178.5(3) . . . . ?
C46B C45B C50B C49B 0.5(5) . . . . ?
C48B C49B C50B C45B -1.4(5) . . . . ?
C52F C49B C50B C45B 177.1(3) . . . . ?
C52B C49B C50B C45B 177.1(3) . . . . ?
C48B C47B C51B F7B -38.9(5) . . . . ?
C46B C47B C51B F7B 144.6(3) . . . . ?
C48B C47B C51B F8B -160.4(3) . . . . ?
C46B C47B C51B F8B 23.1(5) . . . . ?
C48B C47B C51B F9B 80.8(4) . . . . ?
C46B C47B C51B F9B -95.8(4) . . . . ?
C48B C49B C52B F12B -156.2(4) . . . . ?
C50B C49B C52B F12B 25.2(5) . . . . ?
C48B C49B C52B F11B 84.2(4) . . . . ?
C50B C49B C52B F11B -94.4(4) . . . . ?
C48B C49B C52B F10B -29.9(5) . . . . ?
C50B C49B C52B F10B 151.5(4) . . . . ?
C48B C49B C52F F11F 121.2(12) . . . . ?
C50B C49B C52F F11F -57.3(12) . . . . ?
C48B C49B C52F F12F -8.3(13) . . . . ?
C50B C49B C52F F12F 173.1(13) . . . . ?
C48B C49B C52F F10F -115.1(7) . . . . ?
C50B C49B C52F F10F 66.4(8) . . . . ?
C6C C1C N1C C15C -177.1(3) . . . . ?
C2C C1C N1C C15C 3.4(5) . . . . ?
C6C C1C C2C C3C 0.1(4) . . . . ?
N1C C1C C2C C3C 179.7(3) . . . . ?
C1C C2C C3C O5C -179.6(3) . . . . ?
C1C C2C C3C C4C 0.1(4) . . . . ?
C1C C2C C3C K1C -105.6(3) . . . . ?
C7C O1C C4C C5C -5.8(5) . . . . ?
K1C O1C C4C C5C -125.9(3) . . . . ?
C7C O1C C4C C3C 174.8(3) . . . . ?
K1C O1C C4C C3C 54.7(3) . . . . ?
C7C O1C C4C K1C 120.1(3) . . . . ?
O5C C3C C4C C5C 179.9(3) . . . . ?
C2C C3C C4C C5C 0.1(5) . . . . ?
K1C C3C C4C C5C 137.6(3) . . . . ?
O5C C3C C4C O1C -0.7(4) . . . . ?
C2C C3C C4C O1C 179.6(3) . . . . ?
K1C C3C C4C O1C -42.9(2) . . . . ?
O5C C3C C4C K1C 42.2(2) . . . . ?
C2C C3C C4C K1C -137.5(3) . . . . ?
O1C C4C C5C C6C -179.9(3) . . . . ?
C3C C4C C5C C6C -0.5(5) . . . . ?
K1C C4C C5C C6C 105.3(3) . . . . ?
C2C C3C O5C C14C 3.1(4) . . . . ?
C4C C3C O5C C14C -176.7(3) . . . . ?
K1C C3C O5C C14C -123.5(3) . . . . ?
C2C C3C O5C K1C 126.6(3) . . . . ?
C4C C3C O5C K1C -53.1(3) . . . . ?
C2C C1C C6C C5C -0.5(5) . . . . ?
N1C C1C C6C C5C 179.9(3) . . . . ?
C4C C5C C6C C1C 0.7(5) . . . . ?
C4C O1C C7C C8C 178.7(3) . . . . ?
K1C O1C C7C C8C -65.2(3) . . . . ?
C9C O2C C8C C7C -164.1(3) . . . . ?
K1C O2C C8C C7C -32.6(3) . . . . ?
O1C C7C C8C O2C 65.3(3) . . . . ?
C8C O2C C9C C10C 79.8(4) . . . . ?
K1C O2C C9C C10C -56.5(3) . . . . ?
C11C O3C C10C C9C -176.4(3) . . . . ?
K1C O3C C10C C9C -37.0(4) . . . . ?
O2C C9C C10C O3C 64.1(4) . . . . ?
C10C O3C C11C C12C 179.5(3) . . . . ?
K1C O3C C11C C12C 40.2(3) . . . . ?
C13C O4C C12C C11C -80.1(4) . . . . ?
K1C O4C C12C C11C 56.3(3) . . . . ?
O3C C11C C12C O4C -66.5(4) . . . . ?
C12C O4C C13C C14C 165.0(3) . . . . ?
K1C O4C C13C C14C 34.2(3) . . . . ?
C3C O5C C14C C13C -175.8(3) . . . . ?
K1C O5C C14C C13C 65.9(3) . . . . ?
O4C C13C C14C O5C -64.5(3) . . . . ?
C1C N1C C15C C16C -178.8(3) . . . . ?
C1C N1C C15C C18C 3.2(6) . . . . ?
C19C N2C C16C C15C 175.8(3) . . . . ?
C19C N2C C16C C17C -6.1(6) . . . . ?
N1C C15C C16C N2C 1.0(6) . . . . ?
C18C C15C C16C N2C 179.6(3) . . . . ?
N1C C15C C16C C17C -177.8(3) . . . . ?
C18C C15C C16C C17C 0.9(3) . . . . ?
N2C C16C C17C O7C -0.7(8) . . . . ?
C15C C16C C17C O7C 177.8(4) . . . . ?
N2C C16C C17C C18C -179.4(4) . . . . ?
C15C C16C C17C C18C -0.9(3) . . . . ?
N1C C15C C18C O6C -1.1(7) . . . . ?
C16C C15C C18C O6C -179.5(4) . . . . ?
N1C C15C C18C C17C 177.5(4) . . . . ?
C16C C15C C18C C17C -0.9(2) . . . . ?
O7C C17C C18C O6C 0.8(7) . . . . ?
C16C C17C C18C O6C 179.6(4) . . . . ?
O7C C17C C18C C15C -177.9(4) . . . . ?
C16C C17C C18C C15C 0.9(2) . . . . ?
C16C N2C C19C C20C 168.9(3) . . . . ?
C16C N2C C19C C24C -12.3(5) . . . . ?
N2C C19C C20C C21C 179.9(3) . . . . ?
C24C C19C C20C C21C 1.1(5) . . . . ?
C19C C20C C21C C22C -1.7(6) . . . . ?
C19C C20C C21C C25C 174.4(4) . . . . ?
C20C C21C C22C C23G 1.2(6) . . . . ?
C25C C21C C22C C23G -175.0(4) . . . . ?
C20C C21C C22C C23C 1.2(6) . . . . ?
C25C C21C C22C C23C -175.0(4) . . . . ?
N2C C19C C24C C23G -178.8(3) . . . . ?
C20C C19C C24C C23G 0.0(5) . . . . ?
N2C C19C C24C C23C -178.8(3) . . . . ?
C20C C19C C24C C23C 0.0(5) . . . . ?
C20C C21C C25C F2C -97.6(5) . . . . ?
C22C C21C C25C F2C 78.6(6) . . . . ?
C20C C21C C25C F1C 141.3(4) . . . . ?
C22C C21C C25C F1C -42.5(6) . . . . ?
C20C C21C C25C F3C 22.0(6) . . . . ?
C22C C21C C25C F3C -161.9(4) . . . . ?
C19C C24C C23C C22C -0.5(6) . . . . ?
C19C C24C C23C C26C 171.7(8) . . . . ?
C21C C22C C23C C24C -0.1(6) . . . . ?
C21C C22C C23C C26C -172.4(8) . . . . ?
C24C C23C C26C F6C -1.7(17) . . . . ?
C22C C23C C26C F6C 170.9(11) . . . . ?
C24C C23C C26C F4C -117.4(10) . . . . ?
C22C C23C C26C F4C 55.2(14) . . . . ?
C24C C23C C26C F5C 122.7(9) . . . . ?
C22C C23C C26C F5C -64.8(12) . . . . ?
C19C C24C C23G C22C -0.5(6) . . . . ?
C19C C24C C23G C26G -171.1(7) . . . . ?
C21C C22C C23G C24C -0.1(6) . . . . ?
C21C C22C C23G C26G 170.6(7) . . . . ?
C24C C23G C26G F6G -19.1(16) . . . . ?
C22C C23G C26G F6G 169.9(11) . . . . ?
C24C C23G C26G F5G 100.3(11) . . . . ?
C22C C23G C26G F5G -70.8(13) . . . . ?
C24C C23G C26G F4G -143.4(8) . . . . ?
C22C C23G C26G F4G 45.6(13) . . . . ?
C41C N3C C27C C32C -19.8(5) . . . . ?
C41C N3C C27C C28C 160.7(3) . . . . ?
C32C C27C C28C C29C 1.5(5) . . . . ?
N3C C27C C28C C29C -178.9(3) . . . . ?
C40C O12C C29C C28C -17.7(5) . . . . ?
K1C O12C C29C C28C 148.4(3) . . . . ?
C40C O12C C29C C30C 163.0(3) . . . . ?
K1C O12C C29C C30C -30.9(3) . . . . ?
C27C C28C C29C O12C -178.8(3) . . . . ?
C27C C28C C29C C30C 0.5(5) . . . . ?
C33C O8C C30C C31C 44.0(5) . . . . ?
K1C O8C C30C C31C -139.8(3) . . . . ?
C33C O8C C30C C29C -137.3(4) . . . . ?
K1C O8C C30C C29C 38.9(4) . . . . ?
O12C C29C C30C C31C 177.5(3) . . . . ?
C28C C29C C30C C31C -1.8(5) . . . . ?
O12C C29C C30C O8C -1.3(4) . . . . ?
C28C C29C C30C O8C 179.3(3) . . . . ?
O8C C30C C31C C32C 180.0(3) . . . . ?
C29C C30C C31C C32C 1.2(5) . . . . ?
C28C C27C C32C C31C -2.1(5) . . . . ?
N3C C27C C32C C31C 178.4(3) . . . . ?
C30C C31C C32C C27C 0.7(5) . . . . ?
C30C O8C C33C C34C 141.3(4) . . . . ?
K1C O8C C33C C34C -35.1(5) . . . . ?
C35C O9C C34C C33C 177.5(4) . . . . ?
K1C O9C C34C C33C -58.6(5) . . . . ?
C35C O9C C34C K1C -124.0(4) . . . . ?
O8C C33C C34C O9C 62.5(6) . . . . ?
O8C C33C C34C K1C 23.6(4) . . . . ?
C34C O9C C35C C36C 65.3(5) . . . . ?
K1C O9C C35C C36C -60.3(4) . . . . ?
C34C O9C C35C K1C 125.6(4) . . . . ?
C37C O10C C36C C35C -170.2(4) . . . . ?
K1C O10C C36C C35C -21.9(5) . . . . ?
O9C C35C C36C O10C 56.3(5) . . . . ?
K1C C35C C36C O10C 15.5(3) . . . . ?
C36C O10C C37C C38C 176.2(4) . . . . ?
K1C O10C C37C C38C 29.0(5) . . . . ?
C39C O11C C38C C37C -72.8(4) . . . . ?
K1C O11C C38C C37C 58.6(3) . . . . ?
O10C C37C C38C O11C -62.1(5) . . . . ?
C38C O11C C39C C40C 177.7(3) . . . . ?
K1C O11C C39C C40C 53.4(4) . . . . ?
C29C O12C C40C C39C -151.3(3) . . . . ?
K1C O12C C40C C39C 43.5(4) . . . . ?
O11C C39C C40C O12C -60.4(4) . . . . ?
C27C N3C C41C C42C -170.4(3) . . . . ?
C27C N3C C41C C44C 7.3(7) . . . . ?
C45C N4C C42C C41C 164.3(4) . . . . ?
C45C N4C C42C C43C -15.3(7) . . . . ?
N3C C41C C42C N4C -0.7(6) . . . . ?
C44C C41C C42C N4C -179.2(4) . . . . ?
N3C C41C C42C C43C 179.0(4) . . . . ?
C44C C41C C42C C43C 0.5(3) . . . . ?
N4C C42C C43C O14C -0.3(9) . . . . ?
C41C C42C C43C O14C -179.9(5) . . . . ?
N4C C42C C43C C44C 179.1(4) . . . . ?
C41C C42C C43C C44C -0.5(3) . . . . ?
N3C C41C C44C O13C 0.6(9) . . . . ?
C42C C41C C44C O13C 178.9(6) . . . . ?
N3C C41C C44C C43C -178.8(4) . . . . ?
C42C C41C C44C C43C -0.5(3) . . . . ?
O14C C43C C44C O13C 0.5(9) . . . . ?
C42C C43C C44C O13C -178.9(5) . . . . ?
O14C C43C C44C C41C 179.9(5) . . . . ?
C42C C43C C44C C41C 0.5(3) . . . . ?
C42C N4C C45C C46C 172.8(3) . . . . ?
C42C N4C C45C C50C -10.6(6) . . . . ?
C50C C45C C46C C47C 0.8(6) . . . . ?
N4C C45C C46C C47C 177.5(3) . . . . ?
C45C C46C C47C C48C -1.4(6) . . . . ?
C45C C46C C47C C51C -177.0(4) . . . . ?
C46C C47C C48C C49C 1.7(7) . . . . ?
C51C C47C C48C C49C 177.4(5) . . . . ?
C47C C48C C49C C50C -1.3(8) . . . . ?
C47C C48C C49C C52C 175.0(6) . . . . ?
C46C C45C C50C C49C -0.4(7) . . . . ?
N4C C45C C50C C49C -177.1(4) . . . . ?
C48C C49C C50C C45C 0.7(8) . . . . ?
C52C C49C C50C C45C -175.6(5) . . . . ?
C46C C47C C51C F9C -16.7(6) . . . . ?
C48C C47C C51C F9C 167.6(4) . . . . ?
C46C C47C C51C F7C -138.8(4) . . . . ?
C48C C47C C51C F7C 45.5(6) . . . . ?
C46C C47C C51C F8C 101.8(5) . . . . ?
C48C C47C C51C F8C -73.9(5) . . . . ?
C48C C49C C52C F12C 159.9(6) . . . . ?
C50C C49C C52C F12C -23.7(9) . . . . ?
C48C C49C C52C F11C -77.2(7) . . . . ?
C50C C49C C52C F11C 99.2(6) . . . . ?
C48C C49C C52C F10C 40.1(8) . . . . ?
C50C C49C C52C F10C -143.5(5) . . . . ?
C6D C1D N1D C15D -175.9(3) . . . . ?
C2D C1D N1D C15D 4.4(5) . . . . ?
C6D C1D C2D C3D -0.5(4) . . . . ?
N1D C1D C2D C3D 179.1(3) . . . . ?
C1D C2D C3D O5D -179.7(3) . . . . ?
C1D C2D C3D C4D -0.1(4) . . . . ?
C1D C2D C3D K1D -106.1(3) . . . . ?
C7D O1D C4D C5D -6.3(4) . . . . ?
K1D O1D C4D C5D -126.8(3) . . . . ?
C7D O1D C4D C3D 174.2(3) . . . . ?
K1D O1D C4D C3D 53.7(3) . . . . ?
C7D O1D C4D K1D 120.5(3) . . . . ?
O5D C3D C4D O1D 0.4(4) . . . . ?
C2D C3D C4D O1D -179.3(3) . . . . ?
K1D C3D C4D O1D -43.4(2) . . . . ?
O5D C3D C4D C5D -179.1(3) . . . . ?
C2D C3D C4D C5D 1.2(4) . . . . ?
K1D C3D C4D C5D 137.1(3) . . . . ?
O5D C3D C4D K1D 43.8(2) . . . . ?
C2D C3D C4D K1D -135.9(3) . . . . ?
C2D C3D O5D C14D 1.1(4) . . . . ?
C4D C3D O5D C14D -178.6(3) . . . . ?
K1D C3D O5D C14D -123.2(3) . . . . ?
C2D C3D O5D K1D 124.3(3) . . . . ?
C4D C3D O5D K1D -55.3(3) . . . . ?
O1D C4D C5D C6D 178.9(3) . . . . ?
C3D C4D C5D C6D -1.7(5) . . . . ?
K1D C4D C5D C6D 102.0(3) . . . . ?
C2D C1D C6D C5D 0.0(5) . . . . ?
N1D C1D C6D C5D -179.6(3) . . . . ?
C4D C5D C6D C1D 1.1(5) . . . . ?
C4D O1D C7D C8D -178.4(3) . . . . ?
K1D O1D C7D C8D -63.0(3) . . . . ?
C9D O2D C8D C7D -167.6(3) . . . . ?
K1D O2D C8D C7D -38.5(3) . . . . ?
O1D C7D C8D O2D 66.9(3) . . . . ?
C8D O2D C9D C10D 75.6(4) . . . . ?
K1D O2D C9D C10D -60.0(3) . . . . ?
C8D O2D C9D K1D 135.6(3) . . . . ?
C11D O3D C10D C9D -171.0(3) . . . . ?
K1D O3D C10D C9D -27.5(4) . . . . ?
O2D C9D C10D O3D 60.7(4) . . . . ?
K1D C9D C10D O3D 18.4(3) . . . . ?
C10D O3D C11D C12D -171.0(3) . . . . ?
K1D O3D C11D C12D 44.8(3) . . . . ?
C13D O4D C12D C11D -83.5(3) . . . . ?
K1D O4D C12D C11D 52.1(3) . . . . ?
O3D C11D C12D O4D -67.3(4) . . . . ?
C12D O4D C13D C14D 161.3(3) . . . . ?
K1D O4D C13D C14D 32.1(3) . . . . ?
C3D O5D C14D C13D -175.2(3) . . . . ?
K1D O5D C14D C13D 67.0(3) . . . . ?
O4D C13D C14D O5D -63.6(3) . . . . ?
C1D N1D C15D C16D -178.8(3) . . . . ?
C1D N1D C15D C18D 0.7(6) . . . . ?
C19D N2D C16D C15D -178.4(3) . . . . ?
C19D N2D C16D C17D 1.6(6) . . . . ?
N1D C15D C16D N2D -0.7(5) . . . . ?
C18D C15D C16D N2D 179.6(3) . . . . ?
N1D C15D C16D C17D 179.3(3) . . . . ?
C18D C15D C16D C17D -0.4(3) . . . . ?
N2D C16D C17D O7D 2.2(8) . . . . ?
C15D C16D C17D O7D -177.8(4) . . . . ?
N2D C16D C17D C18D -179.6(4) . . . . ?
C15D C16D C17D C18D 0.4(3) . . . . ?
N1D C15D C18D O6D 3.1(8) . . . . ?
C16D C15D C18D O6D -177.3(4) . . . . ?
N1D C15D C18D C17D -179.3(4) . . . . ?
C16D C15D C18D C17D 0.4(2) . . . . ?
O7D C17D C18D O6D -4.3(7) . . . . ?
C16D C17D C18D O6D 177.4(4) . . . . ?
O7D C17D C18D C15D 178.0(4) . . . . ?
C16D C17D C18D C15D -0.3(2) . . . . ?
C16D N2D C19D C24D -5.6(5) . . . . ?
C16D N2D C19D C20D 174.6(3) . . . . ?
N2D C19D C20D C21D -179.9(3) . . . . ?
C24D C19D C20D C21D 0.3(5) . . . . ?
C19D C20D C21D C22D -1.1(5) . . . . ?
C19D C20D C21D C25D 175.0(3) . . . . ?
C20D C21D C22D C23D 0.8(5) . . . . ?
C25D C21D C22D C23D -175.3(3) . . . . ?
C21D C22D C23D C24D 0.3(5) . . . . ?
C21D C22D C23D C26L 179.5(3) . . . . ?
C21D C22D C23D C26D 179.5(3) . . . . ?
C21D C22D C23D C26H 179.5(3) . . . . ?
C22D C23D C24D C19D -1.1(5) . . . . ?
C26L C23D C24D C19D 179.7(3) . . . . ?
C26D C23D C24D C19D 179.7(3) . . . . ?
C26H C23D C24D C19D 179.7(3) . . . . ?
N2D C19D C24D C23D -179.0(3) . . . . ?
C20D C19D C24D C23D 0.7(5) . . . . ?
C20D C21D C25D F2D 24.0(5) . . . . ?
C22D C21D C25D F2D -159.8(3) . . . . ?
C20D C21D C25D F1D 147.1(3) . . . . ?
C22D C21D C25D F1D -36.7(5) . . . . ?
C20D C21D C25D F3D -94.5(4) . . . . ?
C22D C21D C25D F3D 81.7(4) . . . . ?
C24D C23D C26D F4D -150.2(6) . . . . ?
C22D C23D C26D F4D 30.6(7) . . . . ?
C24D C23D C26D F6D -23.4(6) . . . . ?
C22D C23D C26D F6D 157.3(5) . . . . ?
C24D C23D C26D F5D 94.7(5) . . . . ?
C22D C23D C26D F5D -84.6(5) . . . . ?
C24D C23D C26H F5H 13.3(8) . . . . ?
C22D C23D C26H F5H -165.9(7) . . . . ?
C24D C23D C26H F6H 140.7(7) . . . . ?
C22D C23D C26H F6H -38.5(8) . . . . ?
C24D C23D C26H F4H -111.6(6) . . . . ?
C22D C23D C26H F4H 69.1(6) . . . . ?
C24D C23D C26L F6L 170.2(9) . . . . ?
C22D C23D C26L F6L -9.1(10) . . . . ?
C24D C23D C26L F5L 52.6(7) . . . . ?
C22D C23D C26L F5L -126.6(7) . . . . ?
C24D C23D C26L F4L -73.5(8) . . . . ?
C22D C23D C26L F4L 107.3(7) . . . . ?
C41D N3D C27D C32D -15.3(5) . . . . ?
C41D N3D C27D C28D 165.0(3) . . . . ?
C32D C27D C28D C29D 3.6(5) . . . . ?
N3D C27D C28D C29D -176.7(3) . . . . ?
C27D C28D C29D O12D -179.9(3) . . . . ?
C27D C28D C29D C30D 0.0(5) . . . . ?
C40D O12D C29D C28D -12.4(5) . . . . ?
K1D O12D C29D C28D 147.5(3) . . . . ?
C40D O12D C29D C30D 167.6(3) . . . . ?
K1D O12D C29D C30D -32.5(3) . . . . ?
C33D O8D C30D C31D 25.4(5) . . . . ?
K1D O8D C30D C31D -138.3(3) . . . . ?
C33D O8D C30D C29D -156.0(3) . . . . ?
K1D O8D C30D C29D 40.3(3) . . . . ?
C28D C29D C30D O8D 178.0(3) . . . . ?
O12D C29D C30D O8D -2.0(4) . . . . ?
C28D C29D C30D C31D -3.3(5) . . . . ?
O12D C29D C30D C31D 176.6(3) . . . . ?
O8D C30D C31D C32D -178.5(3) . . . . ?
C29D C30D C31D C32D 3.0(5) . . . . ?
C28D C27D C32D C31D -3.9(5) . . . . ?
N3D C27D C32D C31D 176.4(3) . . . . ?
C30D C31D C32D C27D 0.6(5) . . . . ?
C30D O8D C33D C34D 148.8(3) . . . . ?
K1D O8D C33D C34D -47.3(3) . . . . ?
C35D O9D C34D C33D -174.7(3) . . . . ?
K1D O9D C34D C33D -47.9(3) . . . . ?
O8D C33D C34D O9D 60.4(4) . . . . ?
C34D O9D C35D C36D 73.1(4) . . . . ?
K1D O9D C35D C36D -58.0(3) . . . . ?
C34D O9D C35D K1D 131.1(3) . . . . ?
C37D O10D C36D C35D -172.8(3) . . . . ?
K1D O10D C36D C35D -28.8(3) . . . . ?
O9D C35D C36D O10D 59.7(4) . . . . ?
K1D C35D C36D O10D 19.6(2) . . . . ?
C36D O10D C37D C38D 178.6(3) . . . . ?
K1D O10D C37D C38D 35.0(3) . . . . ?
C39D O11D C38D C37D -75.8(3) . . . . ?
K1D O11D C38D C37D 55.3(3) . . . . ?
O10D C37D C38D O11D -63.8(4) . . . . ?
C38D O11D C39D C40D 170.9(3) . . . . ?
K1D O11D C39D C40D 47.0(3) . . . . ?
C29D O12D C40D C39D -152.8(3) . . . . ?
K1D O12D C40D C39D 48.5(3) . . . . ?
O11D C39D C40D O12D -59.4(4) . . . . ?
C27D N3D C41D C42D -171.2(3) . . . . ?
C27D N3D C41D C44D 7.1(6) . . . . ?
C45D N4D C42D C41D 165.7(3) . . . . ?
C45D N4D C42D C43D -14.6(6) . . . . ?
N3D C41D C42D N4D -1.8(6) . . . . ?
C44D C41D C42D N4D 179.3(3) . . . . ?
N3D C41D C42D C43D 178.4(3) . . . . ?
C44D C41D C42D C43D -0.5(3) . . . . ?
N4D C42D C43D O14D 0.8(8) . . . . ?
C41D C42D C43D O14D -179.4(5) . . . . ?
N4D C42D C43D C44D -179.3(4) . . . . ?
C41D C42D C43D C44D 0.5(3) . . . . ?
N3D C41D C44D O13D 1.1(8) . . . . ?
C42D C41D C44D O13D 179.8(5) . . . . ?
N3D C41D C44D C43D -178.2(4) . . . . ?
C42D C41D C44D C43D 0.5(3) . . . . ?
O14D C43D C44D O13D 0.1(8) . . . . ?
C42D C43D C44D O13D -179.8(4) . . . . ?
O14D C43D C44D C41D 179.5(5) . . . . ?
C42D C43D C44D C41D -0.5(3) . . . . ?
C42D N4D C45D C46D 174.4(3) . . . . ?
C42D N4D C45D C50D -8.3(5) . . . . ?
C50D C45D C46D C47D 0.1(5) . . . . ?
N4D C45D C46D C47D 177.4(3) . . . . ?
C45D C46D C47D C48D -0.9(5) . . . . ?
C45D C46D C47D C51D -175.6(3) . . . . ?
C46D C47D C48D C49D 1.3(5) . . . . ?
C51D C47D C48D C49D 176.1(3) . . . . ?
C47D C48D C49D C50D -1.1(5) . . . . ?
C47D C48D C49D C52D 179.2(3) . . . . ?
C48D C49D C50D C45D 0.3(5) . . . . ?
C52D C49D C50D C45D -179.9(3) . . . . ?
C46D C45D C50D C49D 0.2(5) . . . . ?
N4D C45D C50D C49D -177.0(3) . . . . ?
C46D C47D C51D F8D 97.2(4) . . . . ?
C48D C47D C51D F8D -77.6(4) . . . . ?
C46D C47D C51D F7D -142.7(3) . . . . ?
C48D C47D C51D F7D 42.5(5) . . . . ?
C46D C47D C51D F9D -22.4(5) . . . . ?
C48D C47D C51D F9D 162.8(3) . . . . ?
C48D C49D C52D F12D 126.9(4) . . . . ?
C50D C49D C52D F12D -52.8(5) . . . . ?
C48D C49D C52D F10D 5.3(5) . . . . ?
C50D C49D C52D F10D -174.4(3) . . . . ?
C48D C49D C52D F11D -112.2(4) . . . . ?
C50D C49D C52D F11D 68.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1NA O1AB 0.77(3) 2.08(3) 2.839(4) 169(3) . yes
N2A H2NA S1AB 0.91(4) 2.97(5) 3.854(3) 167(3) . yes
N2A H2NA O1AB 0.91(4) 1.99(5) 2.876(4) 164(4) . yes
N3A H3NA S1AB 0.92(4) 2.81(4) 3.659(3) 155(3) . yes
N3A H3NA O2AB 0.92(4) 2.04(4) 2.937(3) 167(3) . yes
N4A H4NA O2AB 0.84(5) 1.94(5) 2.776(4) 178(5) . yes
C6A H6A O6A 0.95 2.30 3.170(4) 152.7 . yes
N1B H1NB O3AB 0.957(10) 1.900(14) 2.839(3) 166(3) . yes
N2B H2NB O3AB 0.76(4) 2.13(4) 2.871(4) 165(3) . yes
N3B H3NB S1AB 0.92(3) 2.86(3) 3.680(3) 150(2) . yes
N3B H3NB O4AB 0.92(3) 2.03(3) 2.927(3) 167(3) . yes
N4B H4NB S1AB 0.941(10) 2.84(2) 3.677(3) 149(3) . yes
N4B H4NB O4AB 0.941(10) 1.828(14) 2.750(3) 166(4) . yes
N1C H1NC S1CD 0.86(4) 2.89(4) 3.683(3) 153(3) . yes
N1C H1NC O1CD 0.86(4) 2.06(4) 2.894(4) 162(4) . yes
N2C H2NC S1CD 0.78(4) 2.98(4) 3.692(3) 151(4) . yes
N2C H2NC O1CD 0.78(4) 1.98(5) 2.750(4) 168(4) . yes
N3C H3NC O2CD 0.92(4) 1.89(4) 2.794(4) 167(3) . yes
N4C H4NC O2CD 0.69(4) 2.27(4) 2.915(4) 158(4) . yes
N1D H1ND S1CD 0.92(4) 2.89(4) 3.727(3) 151(3) . yes
N1D H1ND O4CD 0.92(4) 1.99(4) 2.892(3) 166(3) . yes
N2D H2ND S1CD 0.94(4) 2.92(4) 3.735(3) 146(3) . yes
N2D H2ND O4CD 0.94(4) 1.83(4) 2.757(3) 166(3) . yes
N3D H3ND O3CD 0.85(4) 1.93(4) 2.770(4) 174(3) . yes
N4D H4ND S1CD 0.95(5) 2.92(5) 3.817(3) 157(3) . yes
N4D H4ND O3CD 0.95(5) 1.92(5) 2.857(4) 168(4) . yes

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.08
-1 0 0 0.066
-1 1 -2 0.171
0 1 0 0.072
0 -1 0 0.068
0 0 1 0.205
0 0 -1 0.275
0 1 2 0.176
0 -2 -1 0.078
0 -1 -1 0.093
1 0 0 0.08
1 -1 -1 0.104
1 -1 0 0.084
2 0 1 0.122



#===END

