# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_test3_a
_database_code_depnum_ccdc_archive 'CCDC 2121276'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H B F3 K'
_chemical_formula_sum            'C2 H B F3 K'
_chemical_formula_weight         131.94

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'
B B 0.0090 0.0039 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   6.93370(10)
_cell_length_b                   7.0937(2)
_cell_length_c                   18.3067(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     900.43(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3359
_cell_measurement_theta_min      8.0510
_cell_measurement_theta_max      77.3500

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.876
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5045
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.831
_diffrn_reflns_theta_max         77.667
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             947
_reflns_number_gt                880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0441P)²+0.1720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         947
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 1.01304(4) 0.34445(4) 0.33592(2) 0.01457(15) Uani 1 1 d . . . . .
B1 B 0.5045(2) 0.3536(2) 0.35267(11) 0.0136(4) Uani 1 1 d . . . . .
F1 F 0.63824(11) 0.45204(12) 0.30844(4) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.6084(2) 0.2388(2) 0.41586(8) 0.0152(3) Uani 1 1 d . . . . .
H1 H 0.746(3) 0.085(3) 0.5007(15) 0.036(6) Uiso 1 1 d . . . . .
C2 C 0.6889(2) 0.1509(2) 0.46271(8) 0.0195(3) Uani 1 1 d . . . . .
F2 F 0.37250(11) 0.48649(12) 0.38064(5) 0.0170(2) Uani 1 1 d . . . . .
F3 F 0.40095(12) 0.23191(12) 0.30555(5) 0.0175(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F1 2.7548(8) . ?
K1 F2 2.7835(9) 8_755 ?
K1 F2 2.8102(8) 1_655 ?
K1 F3 2.8194(9) 6_656 ?
K1 F3 2.8602(9) 1_655 ?
K1 F3 2.8668(9) 8_765 ?
K1 F1 2.8845(9) 6_656 ?
K1 F1 3.0169(9) 8_755 ?
K1 C1 3.2517(14) . ?
K1 C1 3.2675(14) 8_765 ?
K1 B1 3.4222(14) 1_655 ?
K1 B1 3.454(2) 6_656 ?
B1 F2 1.4104(18) . ?
B1 F1 1.4153(18) . ?
B1 F3 1.416(2) . ?
B1 C1 1.588(2) . ?
C1 C2 1.198(2) . ?
C2 H1 0.93(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 K1 F2 125.13(3) . 8_755 ?
F1 K1 F2 142.23(3) . 1_655 ?
F2 K1 F2 89.342(19) 8_755 1_655 ?
F1 K1 F3 69.55(3) . 6_656 ?
F2 K1 F3 95.19(3) 8_755 6_656 ?
F2 K1 F3 127.85(3) 1_655 6_656 ?
F1 K1 F3 158.27(3) . 1_655 ?
F2 K1 F3 62.25(2) 8_755 1_655 ?
F2 K1 F3 47.37(2) 1_655 1_655 ?
F3 K1 F3 90.09(2) 6_656 1_655 ?
F1 K1 F3 83.99(3) . 8_765 ?
F2 K1 F3 150.73(3) 8_755 8_765 ?
F2 K1 F3 61.85(2) 1_655 8_765 ?
F3 K1 F3 98.67(2) 6_656 8_765 ?
F3 K1 F3 91.96(2) 1_655 8_765 ?
F1 K1 F1 92.48(2) . 6_656 ?
F2 K1 F1 115.15(3) 8_755 6_656 ?
F2 K1 F1 84.56(2) 1_655 6_656 ?
F3 K1 F1 46.86(2) 6_656 6_656 ?
F3 K1 F1 67.22(2) 1_655 6_656 ?
F3 K1 F1 60.40(3) 8_765 6_656 ?
F1 K1 F1 84.100(17) . 8_755 ?
F2 K1 F1 46.09(2) 8_755 8_755 ?
F2 K1 F1 133.45(2) 1_655 8_755 ?
F3 K1 F1 59.32(2) 6_656 8_755 ?
F3 K1 F1 92.12(2) 1_655 8_755 ?
F3 K1 F1 157.60(3) 8_765 8_755 ?
F1 K1 F1 101.30(2) 6_656 8_755 ?
F1 K1 C1 48.10(3) . . ?
F2 K1 C1 84.46(3) 8_755 . ?
F2 K1 C1 135.78(3) 1_655 . ?
F3 K1 C1 96.33(3) 6_656 . ?
F3 K1 C1 146.56(3) 1_655 . ?
F3 K1 C1 119.19(3) 8_765 . ?
F1 K1 C1 137.14(3) 6_656 . ?
F1 K1 C1 64.05(3) 8_755 . ?
F1 K1 C1 66.51(3) . 8_765 ?
F2 K1 C1 136.28(3) 8_755 8_765 ?
F2 K1 C1 77.95(3) 1_655 8_765 ?
F3 K1 C1 125.65(3) 6_656 8_765 ?
F3 K1 C1 124.64(3) 1_655 8_765 ?
F3 K1 C1 47.13(3) 8_765 8_765 ?
F1 K1 C1 105.15(3) 6_656 8_765 ?
F1 K1 C1 140.80(3) 8_755 8_765 ?
C1 K1 C1 76.90(3) . 8_765 ?
F1 K1 B1 161.90(3) . 1_655 ?
F2 K1 B1 72.96(3) 8_755 1_655 ?
F2 K1 B1 23.64(4) 1_655 1_655 ?
F3 K1 B1 111.23(4) 6_656 1_655 ?
F3 K1 B1 23.97(4) 1_655 1_655 ?
F3 K1 B1 78.00(3) 8_765 1_655 ?
F1 K1 B1 77.14(4) 6_656 1_655 ?
F1 K1 B1 112.25(3) 8_755 1_655 ?
C1 K1 B1 145.40(4) . 1_655 ?
C1 K1 B1 101.56(4) 8_765 1_655 ?
F1 K1 B1 78.24(3) . 6_656 ?
F2 K1 B1 108.42(3) 8_755 6_656 ?
F2 K1 B1 107.44(3) 1_655 6_656 ?
F3 K1 B1 23.41(3) 6_656 6_656 ?
F3 K1 B1 80.04(3) 1_655 6_656 ?
F3 K1 B1 77.98(3) 8_765 6_656 ?
F1 K1 B1 23.69(3) 6_656 6_656 ?
F1 K1 B1 81.06(3) 8_755 6_656 ?
C1 K1 B1 116.07(4) . 6_656 ?
C1 K1 B1 115.30(4) 8_765 6_656 ?
B1 K1 B1 96.10(4) 1_655 6_656 ?
F2 B1 F1 107.64(12) . . ?
F2 B1 F3 107.43(10) . . ?
F1 B1 F3 106.54(14) . . ?
F2 B1 C1 111.89(14) . . ?
F1 B1 C1 111.88(11) . . ?
F3 B1 C1 111.19(12) . . ?
F2 B1 K1 53.05(6) . 1_455 ?
F1 B1 K1 127.62(10) . 1_455 ?
F3 B1 K1 55.17(6) . 1_455 ?
C1 B1 K1 120.50(9) . 1_455 ?
F2 B1 K1 112.74(10) . 6_556 ?
F1 B1 K1 54.98(8) . 6_556 ?
F3 B1 K1 52.28(8) . 6_556 ?
C1 B1 K1 135.32(10) . 6_556 ?
K1 B1 K1 85.82(4) 1_455 6_556 ?
F2 B1 K1 48.98(6) . 8_765 ?
F1 B1 K1 58.76(7) . 8_765 ?
F3 B1 K1 122.40(10) . 8_765 ?
C1 B1 K1 126.17(10) . 8_765 ?
K1 B1 K1 88.64(4) 1_455 8_765 ?
K1 B1 K1 86.08(4) 6_556 8_765 ?
F2 B1 K1 133.64(9) . . ?
F1 B1 K1 46.13(6) . . ?
F3 B1 K1 116.19(9) . . ?
C1 B1 K1 66.52(7) . . ?
K1 B1 K1 169.67(7) 1_455 . ?
K1 B1 K1 84.03(4) 6_556 . ?
K1 B1 K1 92.59(4) 8_765 . ?
B1 F1 K1 112.14(8) . . ?
B1 F1 K1 101.33(9) . 6_556 ?
K1 F1 K1 112.20(3) . 6_556 ?
B1 F1 K1 97.60(8) . 8_765 ?
K1 F1 K1 123.58(3) . 8_765 ?
K1 F1 K1 106.99(3) 6_556 8_765 ?
C2 C1 B1 178.92(15) . . ?
C2 C1 K1 92.32(10) . . ?
B1 C1 K1 86.87(8) . . ?
C2 C1 K1 89.73(10) . 8_755 ?
B1 C1 K1 89.75(9) . 8_755 ?
K1 C1 K1 102.60(4) . 8_755 ?
C1 C2 K1 70.10(10) . 8_755 ?
C1 C2 K1 67.75(10) . . ?
K1 C2 K1 93.49(4) 8_755 . ?
C1 C2 H1 177.0(15) . . ?
K1 C2 H1 111.1(15) 8_755 . ?
K1 C2 H1 114.6(14) . . ?
B1 F2 K1 108.54(8) . 8_765 ?
B1 F2 K1 103.31(8) . 1_455 ?
K1 F2 K1 119.62(3) 8_765 1_455 ?
B1 F3 K1 104.31(9) . 6_556 ?
B1 F3 K1 100.86(7) . 1_455 ?
K1 F3 K1 111.02(3) 6_556 1_455 ?
B1 F3 K1 111.15(8) . 8_755 ?
K1 F3 K1 113.10(3) 6_556 8_755 ?
K1 F3 K1 115.18(3) 1_455 8_755 ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.073

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

data_LuZa061_NiSc_a
_database_code_depnum_ccdc_archive 'CCDC 2121277'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H B K N3'
_chemical_formula_sum            'C5 H B K N3'
_chemical_formula_weight         153.00

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'
B B 0.0090 0.0039 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.41620(10)
_cell_length_b                   13.6940(2)
_cell_length_c                   7.49040(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.7380(10)
_cell_angle_gamma                90
_cell_volume                     732.188(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6197
_cell_measurement_theta_min      6.2210
_cell_measurement_theta_max      77.2180

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.244
_exptl_absorpt_coefficient_mu    5.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.759
_oxdiff_exptl_absorpt_empirical_full_max 1.402
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            7738
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         6.200
_diffrn_reflns_theta_max         77.409
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1530
_reflns_number_gt                1494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.2367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1530
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.19926(4) 0.13087(2) 0.55896(4) 0.01692(12) Uani 1 1 d . . . . .
C1 C 0.88667(17) 0.32763(9) 0.35322(16) 0.0143(3) Uani 1 1 d . . . . .
N1 N 0.99537(16) 0.28825(8) 0.29589(15) 0.0194(3) Uani 1 1 d . . . . .
B1 B 0.7364(2) 0.38263(10) 0.4364(2) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.92122(16) 0.46343(8) 0.77200(16) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.84618(17) 0.42881(9) 0.63273(17) 0.0151(3) Uani 1 1 d . . . . .
N3 N 0.48289(17) 0.24851(9) 0.49476(17) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.62917(17) 0.46580(9) 0.30563(18) 0.0156(3) Uani 1 1 d . . . . .
C5 C 0.5451(2) 0.53234(10) 0.21813(19) 0.0215(3) Uani 1 1 d . . . . .
H5 H 0.478(3) 0.5885(16) 0.150(3) 0.038(5) Uiso 1 1 d . . . . .
C3 C 0.59064(17) 0.30364(9) 0.47176(17) 0.0148(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N3 2.7928(12) . ?
K1 N1 2.8493(11) 4_466 ?
K1 N2 2.8522(12) 4_465 ?
K1 N2 2.8761(12) 2_646 ?
K1 N1 3.0328(12) 1_455 ?
K1 C5 3.3668(14) 4_566 ?
K1 C5 3.4434(14) 2_645 ?
K1 C4 3.4836(13) 4_566 ?
K1 K1 4.5766(5) 3_556 ?
K1 K1 4.9671(4) 4_566 ?
K1 K1 4.9672(4) 4_565 ?
C1 N1 1.1458(17) . ?
C1 B1 1.6043(19) . ?
B1 C4 1.5705(19) . ?
B1 C3 1.6013(19) . ?
B1 C2 1.6051(19) . ?
N2 C2 1.1436(17) . ?
N3 C3 1.1458(18) . ?
C4 C5 1.195(2) . ?
C5 H5 0.98(2) . ?

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
N3 K1 N1 115.77(3) . 4_466 ?
N3 K1 N2 123.76(4) . 4_465 ?
N1 K1 N2 104.36(3) 4_466 4_465 ?
N3 K1 N2 150.94(4) . 2_646 ?
N1 K1 N2 75.82(3) 4_466 2_646 ?
N2 K1 N2 73.94(4) 4_465 2_646 ?
N3 K1 N1 75.18(3) . 1_455 ?
N1 K1 N1 82.71(2) 4_466 1_455 ?
N2 K1 N1 72.60(3) 4_465 1_455 ?
N2 K1 N1 133.86(3) 2_646 1_455 ?
N3 K1 C5 84.66(4) . 4_566 ?
N1 K1 C5 121.30(3) 4_466 4_566 ?
N2 K1 C5 106.97(4) 4_465 4_566 ?
N2 K1 C5 67.21(3) 2_646 4_566 ?
N1 K1 C5 154.09(3) 1_455 4_566 ?
N3 K1 C5 63.81(3) . 2_645 ?
N1 K1 C5 178.60(3) 4_466 2_645 ?
N2 K1 C5 76.83(3) 4_465 2_645 ?
N2 K1 C5 103.92(4) 2_646 2_645 ?
N1 K1 C5 98.38(3) 1_455 2_645 ?
C5 K1 C5 57.47(4) 4_566 2_645 ?
N3 K1 C4 71.75(3) . 4_566 ?
N1 K1 C4 112.42(3) 4_466 4_566 ?
N2 K1 C4 126.74(3) 4_465 4_566 ?
N2 K1 C4 79.19(3) 2_646 4_566 ?
N1 K1 C4 146.92(3) 1_455 4_566 ?
C5 K1 C4 19.99(3) 4_566 4_566 ?
C5 K1 C4 66.20(3) 2_645 4_566 ?
N3 K1 K1 153.59(3) . 3_556 ?
N1 K1 K1 90.03(2) 4_466 3_556 ?
N2 K1 K1 37.15(2) 4_465 3_556 ?
N2 K1 K1 36.79(2) 2_646 3_556 ?
N1 K1 K1 104.42(2) 1_455 3_556 ?
C5 K1 K1 86.47(3) 4_566 3_556 ?
C5 K1 K1 90.52(3) 2_645 3_556 ?
C4 K1 K1 104.77(2) 4_566 3_556 ?
N3 K1 K1 84.55(3) . 4_566 ?
N1 K1 K1 33.54(2) 4_466 4_566 ?
N2 K1 K1 135.87(3) 4_465 4_566 ?
N2 K1 K1 97.37(2) 2_646 4_566 ?
N1 K1 K1 85.48(2) 1_455 4_566 ?
C5 K1 K1 108.96(2) 4_566 4_566 ?
C5 K1 K1 145.53(2) 2_645 4_566 ?
C4 K1 K1 92.11(2) 4_566 4_566 ?
K1 K1 K1 121.863(6) 3_556 4_566 ?
N3 K1 K1 48.49(3) . 4_565 ?
N1 K1 K1 108.83(2) 4_466 4_565 ?
N2 K1 K1 82.94(2) 4_465 4_565 ?
N2 K1 K1 156.80(2) 2_646 4_565 ?
N1 K1 K1 31.27(2) 1_455 4_565 ?
C5 K1 K1 123.18(2) 4_566 4_565 ?
C5 K1 K1 71.96(2) 2_645 4_565 ?
C4 K1 K1 117.54(2) 4_566 4_565 ?
K1 K1 K1 120.065(7) 3_556 4_565 ?
K1 K1 K1 97.875(9) 4_566 4_565 ?
N1 C1 B1 179.20(13) . . ?
C1 N1 K1 126.64(10) . 4_665 ?
C1 N1 K1 111.61(9) . 1_655 ?
K1 N1 K1 115.19(4) 4_665 1_655 ?
C4 B1 C3 110.04(11) . . ?
C4 B1 C1 112.70(11) . . ?
C3 B1 C1 108.57(10) . . ?
C4 B1 C2 109.32(11) . . ?
C3 B1 C2 108.17(11) . . ?
C1 B1 C2 107.92(11) . . ?
C2 N2 K1 124.97(10) . 4_666 ?
C2 N2 K1 126.85(10) . 2_656 ?
K1 N2 K1 106.06(4) 4_666 2_656 ?
N2 C2 B1 178.36(13) . . ?
C3 N3 K1 174.00(11) . . ?
C5 C4 B1 174.90(14) . . ?
C5 C4 K1 74.48(9) . 4_565 ?
B1 C4 K1 106.92(8) . 4_565 ?
C4 C5 K1 85.53(9) . 4_565 ?
C4 C5 K1 109.80(10) . 2_655 ?
K1 C5 K1 122.53(4) 4_565 2_655 ?
C4 C5 H5 178.1(12) . . ?
K1 C5 H5 96.1(12) 4_565 . ?
K1 C5 H5 70.2(12) 2_655 . ?
N3 C3 B1 178.36(14) . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.073

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

data_test2_a
_database_code_depnum_ccdc_archive 'CCDC 2121281'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 B F K N2'
_chemical_formula_sum            'C4 H5 B F K N2'
_chemical_formula_weight         150.01

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.7130(4)
_cell_length_b                   8.4048(2)
_cell_length_c                   7.9608(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.381(4)
_cell_angle_gamma                90
_cell_volume                     694.33(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3499
_cell_measurement_theta_min      4.2460
_cell_measurement_theta_max      77.1880

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.134
_shelx_estimated_absorpt_T_min   0.480
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5056
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.2603
_diffrn_reflns_theta_max         77.3813
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             1422
_reflns_number_gt                1277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0511P)²+0.4540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1422
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K001 K 0.87783(4) 0.34759(5) 0.79791(5) 0.01926(19) Uani 1 1 d . . . . .
F002 F 0.85450(12) 0.43353(13) 0.47089(14) 0.0210(3) Uani 1 1 d . . . . .
N003 N 0.92261(19) 0.8206(2) 0.3647(2) 0.0218(4) Uani 1 1 d . . . . .
N004 N 0.73258(19) 0.4203(2) 0.0340(2) 0.0240(4) Uani 1 1 d . . . . .
C005 C 0.86001(19) 0.7090(2) 0.3649(2) 0.0173(4) Uani 1 1 d . . . . .
C006 C 0.7456(2) 0.4801(2) 0.1667(3) 0.0188(4) Uani 1 1 d . . . . .
C007 C 0.6444(2) 0.5836(3) 0.4241(3) 0.0211(4) Uani 1 1 d . . . . .
H00A H 0.598413 0.481463 0.424243 0.025 Uiso 1 1 calc R U . . .
H00B H 0.668932 0.622786 0.545154 0.025 Uiso 1 1 calc R U . . .
C008 C 0.5512(2) 0.7025(3) 0.3153(3) 0.0266(5) Uani 1 1 d . . . . .
H00C H 0.525212 0.665186 0.195000 0.040 Uiso 1 1 calc R U . . .
H00D H 0.593548 0.806288 0.319252 0.040 Uiso 1 1 calc R U . . .
H00E H 0.474906 0.712597 0.361506 0.040 Uiso 1 1 calc R U . . .
B009 B 0.7733(2) 0.5501(3) 0.3628(3) 0.0181(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K001 F002 2.6529(12) . ?
K001 F002 2.7772(12) 4_566 ?
K001 N004 2.7891(19) 1_556 ?
K001 N003 2.8574(18) 4_576 ?
K001 N003 2.9974(19) 2_746 ?
K001 N003 3.1013(19) 3_766 ?
K001 C006 3.154(2) 4_566 ?
K001 N004 3.206(2) 4_566 ?
K001 C005 3.406(2) 3_766 ?
K001 K001 4.3052(3) 4_565 ?
K001 K001 4.3052(3) 4_566 ?
K001 K001 4.4255(8) 3_767 ?
F002 B009 1.444(3) . ?
N003 C005 1.153(3) . ?
N004 C006 1.147(3) . ?
C005 B009 1.625(3) . ?
C006 B009 1.625(3) . ?
C007 C008 1.521(3) . ?
C007 B009 1.600(3) . ?
C007 H00A 0.9900 . ?
C007 H00B 0.9900 . ?
C008 H00C 0.9800 . ?
C008 H00D 0.9800 . ?
C008 H00E 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
F002 K001 F002 136.06(3) . 4_566 ?
F002 K001 N004 132.00(5) . 1_556 ?
F002 K001 N004 73.64(5) 4_566 1_556 ?
F002 K001 N003 83.53(5) . 4_576 ?
F002 K001 N003 140.34(5) 4_566 4_576 ?
N004 K001 N003 75.92(6) 1_556 4_576 ?
F002 K001 N003 140.57(5) . 2_746 ?
F002 K001 N003 67.86(4) 4_566 2_746 ?
N004 K001 N003 78.81(6) 1_556 2_746 ?
N003 K001 N003 81.83(6) 4_576 2_746 ?
F002 K001 N003 67.74(4) . 3_766 ?
F002 K001 N003 88.60(4) 4_566 3_766 ?
N004 K001 N003 159.86(5) 1_556 3_766 ?
N003 K001 N003 114.91(4) 4_576 3_766 ?
N003 K001 N003 85.83(5) 2_746 3_766 ?
F002 K001 C006 89.30(5) . 4_566 ?
F002 K001 C006 48.16(4) 4_566 4_566 ?
N004 K001 C006 97.73(6) 1_556 4_566 ?
N003 K001 C006 162.69(6) 4_576 4_566 ?
N003 K001 C006 113.10(5) 2_746 4_566 ?
N003 K001 C006 76.32(5) 3_766 4_566 ?
F002 K001 N004 68.66(4) . 4_566 ?
F002 K001 N004 68.82(4) 4_566 4_566 ?
N004 K001 N004 109.52(6) 1_556 4_566 ?
N003 K001 N004 147.04(5) 4_576 4_566 ?
N003 K001 N004 131.00(5) 2_746 4_566 ?
N003 K001 N004 71.29(5) 3_766 4_566 ?
C006 K001 N004 20.75(5) 4_566 4_566 ?
F002 K001 C005 63.28(4) . 3_766 ?
F002 K001 C005 104.72(4) 4_566 3_766 ?
N004 K001 C005 159.67(5) 1_556 3_766 ?
N003 K001 C005 95.22(5) 4_576 3_766 ?
N003 K001 C005 81.86(5) 2_746 3_766 ?
N003 K001 C005 19.70(5) 3_766 3_766 ?
C006 K001 C005 95.57(5) 4_566 3_766 ?
N004 K001 C005 87.96(5) 4_566 3_766 ?
F002 K001 K001 38.57(2) . 4_565 ?
F002 K001 K001 98.91(3) 4_566 4_565 ?
N004 K001 K001 146.57(4) 1_556 4_565 ?
N003 K001 K001 120.36(4) 4_576 4_565 ?
N003 K001 K001 129.48(4) 2_746 4_565 ?
N003 K001 K001 44.13(4) 3_766 4_565 ?
C006 K001 K001 57.61(4) 4_566 4_565 ?
N004 K001 K001 40.36(3) 4_566 4_565 ?
C005 K001 K001 53.53(3) 3_766 4_565 ?
F002 K001 K001 171.64(3) . 4_566 ?
F002 K001 K001 36.55(2) 4_566 4_566 ?
N004 K001 K001 48.12(4) 1_556 4_566 ?
N003 K001 K001 103.80(4) 4_576 4_566 ?
N003 K001 K001 46.08(4) 2_746 4_566 ?
N003 K001 K001 111.75(4) 3_766 4_566 ?
C006 K001 K001 82.55(4) 4_566 4_566 ?
N004 K001 K001 103.11(3) 4_566 4_566 ?
C005 K001 K001 119.20(3) 3_766 4_566 ?
K001 K001 K001 135.202(19) 4_565 4_566 ?
F002 K001 K001 116.77(3) . 3_767 ?
F002 K001 K001 103.99(3) 4_566 3_767 ?
N004 K001 K001 73.23(4) 1_556 3_767 ?
N003 K001 K001 42.10(4) 4_576 3_767 ?
N003 K001 K001 39.73(3) 2_746 3_767 ?
N003 K001 K001 102.87(4) 3_766 3_767 ?
C006 K001 K001 151.91(4) 4_566 3_767 ?
N004 K001 K001 170.43(4) 4_566 3_767 ?
C005 K001 K001 87.87(4) 3_766 3_767 ?
K001 K001 K001 139.200(12) 4_565 3_767 ?
K001 K001 K001 71.590(9) 4_566 3_767 ?
B009 F002 K001 131.71(11) . . ?
B009 F002 K001 113.38(11) . 4_565 ?
K001 F002 K001 104.88(4) . 4_565 ?
C005 N003 K001 136.31(15) . 4_575 ?
C005 N003 K001 110.25(14) . 2_756 ?
K001 N003 K001 98.17(6) 4_575 2_756 ?
C005 N003 K001 95.26(13) . 3_766 ?
K001 N003 K001 117.93(6) 4_575 3_766 ?
K001 N003 K001 89.79(5) 2_756 3_766 ?
C006 N004 K001 139.16(17) . 1_554 ?
C006 N004 K001 77.05(13) . 4_565 ?
K001 N004 K001 91.52(5) 1_554 4_565 ?
N003 C005 B009 178.9(2) . . ?
N003 C005 K001 65.05(12) . 3_766 ?
B009 C005 K001 113.87(12) . 3_766 ?
N004 C006 B009 174.3(2) . . ?
N004 C006 K001 82.19(14) . 4_565 ?
B009 C006 K001 92.18(11) . 4_565 ?
C008 C007 B009 115.85(17) . . ?
C008 C007 H00A 108.3 . . ?
B009 C007 H00A 108.3 . . ?
C008 C007 H00B 108.3 . . ?
B009 C007 H00B 108.3 . . ?
H00A C007 H00B 107.4 . . ?
C007 C008 H00C 109.5 . . ?
C007 C008 H00D 109.5 . . ?
H00C C008 H00D 109.5 . . ?
C007 C008 H00E 109.5 . . ?
H00C C008 H00E 109.5 . . ?
H00D C008 H00E 109.5 . . ?
F002 B009 C007 112.09(17) . . ?
F002 B009 C005 107.05(16) . . ?
C007 B009 C005 112.74(17) . . ?
F002 B009 C006 105.44(16) . . ?
C007 B009 C006 113.02(17) . . ?
C005 B009 C006 105.95(16) . . ?

_refine_diff_density_max         0.561
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_LuZa044_NiSc_a
_database_code_depnum_ccdc_archive 'CCDC 2121278'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H3 B K N3'
_chemical_formula_sum            'C5 H3 B K N3'
_chemical_formula_weight         155.01

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'
B B 0.0090 0.0039 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.5049(2)
_cell_length_b                   12.8513(2)
_cell_length_c                   7.1205(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.550(2)
_cell_angle_gamma                90
_cell_volume                     775.81(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5963
_cell_measurement_theta_min      6.2480
_cell_measurement_theta_max      77.2100

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    5.368
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.826
_oxdiff_exptl_absorpt_empirical_full_max 1.304
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            8371
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         5.217
_diffrn_reflns_theta_max         74.332
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1583
_reflns_number_gt                1503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+0.3964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1583
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.75148(4) 0.30360(3) -0.09422(5) 0.01772(16) Uani 1 1 d . . . . .
B1 B 0.7625(2) 0.58537(14) 0.4765(3) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.75438(18) 0.48133(13) 0.3493(2) 0.0166(3) Uani 1 1 d . . . . .
N1 N 0.75093(17) 0.40844(11) 0.2573(2) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.48107(19) 0.68792(11) 0.4040(2) 0.0219(3) Uani 1 1 d . . . . .
C3 C 0.5994(2) 0.64621(12) 0.4321(2) 0.0172(3) Uani 1 1 d . . . . .
N2 N 1.01283(19) 0.69531(11) 0.3567(2) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.9046(2) 0.65272(13) 0.4049(2) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.7942(2) 0.55954(13) 0.6973(2) 0.0196(4) Uani 1 1 d . . . . .
H4 H 0.894535 0.531672 0.738543 0.024 Uiso 1 1 calc R U . . .
C5 C 0.6929(2) 0.57371(14) 0.8262(3) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.591243 0.601398 0.791232 0.031 Uiso 1 1 calc R U . . .
H5B H 0.721738 0.556215 0.953960 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1 2.8432(15) . ?
K1 N3 2.8457(17) 3_665 ?
K1 N2 2.8469(17) 3_765 ?
K1 N2 2.8772(16) 2_745 ?
K1 N3 2.8949(16) 2_645 ?
K1 N1 2.9227(15) 4_565 ?
K1 K1 3.8175(3) 4_566 ?
K1 K1 3.8176(3) 4_565 ?
B1 C3 1.601(2) . ?
B1 C2 1.602(2) . ?
B1 C4 1.609(3) . ?
B1 C1 1.613(2) . ?
C1 N1 1.142(2) . ?
N3 C3 1.144(2) . ?
N2 C2 1.147(2) . ?
C4 C5 1.320(3) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 K1 N3 127.94(4) . 3_665 ?
N1 K1 N2 128.76(4) . 3_765 ?
N3 K1 N2 88.46(5) 3_665 3_765 ?
N1 K1 N2 76.19(4) . 2_745 ?
N3 K1 N2 152.03(4) 3_665 2_745 ?
N2 K1 N2 83.93(5) 3_765 2_745 ?
N1 K1 N3 77.44(4) . 2_645 ?
N3 K1 N3 85.62(5) 3_665 2_645 ?
N2 K1 N3 148.47(4) 3_765 2_645 ?
N2 K1 N3 86.94(5) 2_745 2_645 ?
N1 K1 N1 139.48(5) . 4_565 ?
N3 K1 N1 76.95(4) 3_665 4_565 ?
N2 K1 N1 75.42(4) 3_765 4_565 ?
N2 K1 N1 75.09(4) 2_745 4_565 ?
N3 K1 N1 73.07(4) 2_645 4_565 ?
N1 K1 K1 49.44(3) . 4_566 ?
N3 K1 K1 133.26(3) 3_665 4_566 ?
N2 K1 K1 131.76(3) 3_765 4_566 ?
N2 K1 K1 47.83(3) 2_745 4_566 ?
N3 K1 K1 47.77(3) 2_645 4_566 ?
N1 K1 K1 90.04(3) 4_565 4_566 ?
N1 K1 K1 172.87(3) . 4_565 ?
N3 K1 K1 48.87(3) 3_665 4_565 ?
N2 K1 K1 48.51(3) 3_765 4_565 ?
N2 K1 K1 108.79(3) 2_745 4_565 ?
N3 K1 K1 107.54(3) 2_645 4_565 ?
N1 K1 K1 47.65(3) 4_565 4_565 ?
K1 K1 K1 137.688(18) 4_566 4_565 ?
C3 B1 C2 109.67(14) . . ?
C3 B1 C4 111.67(14) . . ?
C2 B1 C4 110.49(14) . . ?
C3 B1 C1 107.22(13) . . ?
C2 B1 C1 105.59(14) . . ?
C4 B1 C1 111.97(13) . . ?
N1 C1 B1 178.68(18) . . ?
C1 N1 K1 153.10(13) . . ?
C1 N1 K1 123.94(12) . 4_566 ?
K1 N1 K1 82.91(4) . 4_566 ?
C3 N3 K1 134.52(13) . 3_665 ?
C3 N3 K1 141.56(14) . 2_655 ?
K1 N3 K1 83.36(4) 3_665 2_655 ?
N3 C3 B1 178.06(18) . . ?
C2 N2 K1 145.36(13) . 3_765 ?
C2 N2 K1 126.37(13) . 2_755 ?
K1 N2 K1 83.66(4) 3_765 2_755 ?
N2 C2 B1 175.37(17) . . ?
C5 C4 B1 125.65(16) . . ?
C5 C4 H4 117.2 . . ?
B1 C4 H4 117.2 . . ?
C4 C5 H5A 120.0 . . ?
C4 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.074

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

data_LuZa082_NiSc_1_a
_database_code_depnum_ccdc_archive 'CCDC 2121279'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H B F K N2'
_chemical_formula_sum            'C4 H B F K N2'
_chemical_formula_weight         145.98

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.01200(10)
_cell_length_b                   12.1801(3)
_cell_length_c                   7.7061(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.232(2)
_cell_angle_gamma                90
_cell_volume                     655.41(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5742
_cell_measurement_theta_min      6.3360
_cell_measurement_theta_max      76.9720

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    6.497
_shelx_estimated_absorpt_T_min   0.216
_shelx_estimated_absorpt_T_max   0.423
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.63a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.880
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6901
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.339
_diffrn_reflns_theta_max         77.095
_diffrn_reflns_theta_full        72.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1368
_reflns_number_gt                1342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+0.2103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1368
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.33777(3) 0.20318(2) 0.03569(3) 0.01434(11) Uani 1 1 d . . . . .
N1 N 0.67515(16) 0.58374(9) 0.11402(14) 0.0213(2) Uani 1 1 d . . . . .
C1 C 0.69358(16) 0.50251(10) 0.18908(15) 0.0157(3) Uani 1 1 d . . . . .
B1 B 0.72114(18) 0.39296(11) 0.30736(17) 0.0144(3) Uani 1 1 d . . . . .
F1 F 0.56359(10) 0.32075(6) 0.26717(9) 0.01685(17) Uani 1 1 d . . . . .
C3 C 0.73882(16) 0.42738(10) 0.50668(16) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.91669(17) 0.33461(10) 0.26054(15) 0.0158(2) Uani 1 1 d . . . . .
N2 N 1.05915(16) 0.29682(9) 0.22946(15) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.74998(19) 0.45230(12) 0.65722(17) 0.0209(3) Uani 1 1 d . . . . .
H4 H 0.756(3) 0.4712(16) 0.774(2) 0.033(5) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F1 2.6879(7) . ?
K1 F1 2.7334(7) 4_565 ?
K1 N2 2.8070(12) 1_455 ?
K1 N1 2.8384(11) 3_665 ?
K1 N2 2.9232(12) 4_465 ?
K1 N1 3.0751(11) 2_645 ?
K1 C3 3.2560(12) 4_565 ?
K1 C1 3.2567(12) 2_645 ?
K1 C3 3.4129(12) 2_645 ?
K1 C4 3.4293(14) 2_645 ?
K1 C2 3.5048(12) 4_465 ?
K1 C4 3.5106(13) 4_565 ?
N1 C1 1.1474(17) . ?
C1 B1 1.6175(18) . ?
B1 F1 1.4239(15) . ?
B1 C3 1.5860(17) . ?
B1 C2 1.6143(18) . ?
C3 C4 1.1947(19) . ?
C2 N2 1.1449(17) . ?
C4 H4 0.926(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 K1 F1 102.26(2) . 4_565 ?
F1 K1 N2 80.04(3) . 1_455 ?
F1 K1 N2 157.72(3) 4_565 1_455 ?
F1 K1 N1 77.15(3) . 3_665 ?
F1 K1 N1 77.82(3) 4_565 3_665 ?
N2 K1 N1 81.18(3) 1_455 3_665 ?
F1 K1 N2 147.74(3) . 4_465 ?
F1 K1 N2 77.26(3) 4_565 4_465 ?
N2 K1 N2 89.03(3) 1_455 4_465 ?
N1 K1 N2 71.20(3) 3_665 4_465 ?
F1 K1 N1 74.47(3) . 2_645 ?
F1 K1 N1 132.81(3) 4_565 2_645 ?
N2 K1 N1 69.37(3) 1_455 2_645 ?
N1 K1 N1 141.91(3) 3_665 2_645 ?
N2 K1 N1 129.62(3) 4_465 2_645 ?
F1 K1 C3 81.11(3) . 4_565 ?
F1 K1 C3 48.11(3) 4_565 4_565 ?
N2 K1 C3 151.93(3) 1_455 4_565 ?
N1 K1 C3 114.48(3) 3_665 4_565 ?
N2 K1 C3 117.54(3) 4_465 4_565 ?
N1 K1 C3 85.64(3) 2_645 4_565 ?
F1 K1 C1 92.19(3) . 2_645 ?
F1 K1 C1 119.41(3) 4_565 2_645 ?
N2 K1 C1 82.35(3) 1_455 2_645 ?
N1 K1 C1 161.70(3) 3_665 2_645 ?
N2 K1 C1 116.48(3) 4_465 2_645 ?
N1 K1 C1 20.62(3) 2_645 2_645 ?
C3 K1 C1 77.77(3) 4_565 2_645 ?
F1 K1 C3 131.75(3) . 2_645 ?
F1 K1 C3 85.39(3) 4_565 2_645 ?
N2 K1 C3 109.86(3) 1_455 2_645 ?
N1 K1 C3 149.57(3) 3_665 2_645 ?
N2 K1 C3 80.50(3) 4_465 2_645 ?
N1 K1 C3 66.50(3) 2_645 2_645 ?
C3 K1 C3 69.03(3) 4_565 2_645 ?
C1 K1 C3 45.91(3) 2_645 2_645 ?
F1 K1 C4 146.51(3) . 2_645 ?
F1 K1 C4 70.74(3) 4_565 2_645 ?
N2 K1 C4 119.12(3) 1_455 2_645 ?
N1 K1 C4 129.85(3) 3_665 2_645 ?
N2 K1 C4 64.52(3) 4_465 2_645 ?
N1 K1 C4 86.59(3) 2_645 2_645 ?
C3 K1 C4 69.94(3) 4_565 2_645 ?
C1 K1 C4 66.01(3) 2_645 2_645 ?
C3 K1 C4 20.11(3) 2_645 2_645 ?
F1 K1 C2 152.16(3) . 4_465 ?
F1 K1 C2 92.42(3) 4_565 4_465 ?
N2 K1 C2 77.67(3) 1_455 4_465 ?
N1 K1 C2 83.12(3) 3_665 4_465 ?
N2 K1 C2 17.72(3) 4_465 4_465 ?
N1 K1 C2 112.23(3) 2_645 4_465 ?
C3 K1 C2 125.42(3) 4_565 4_465 ?
C1 K1 C2 101.09(3) 2_645 4_465 ?
C3 K1 C2 72.32(3) 2_645 4_465 ?
C4 K1 C2 60.84(3) 2_645 4_465 ?
F1 K1 C4 71.91(3) . 4_565 ?
F1 K1 C4 67.96(3) 4_565 4_565 ?
N2 K1 C4 132.33(3) 1_455 4_565 ?
N1 K1 C4 126.63(3) 3_665 4_565 ?
N2 K1 C4 133.53(3) 4_465 4_565 ?
N1 K1 C4 66.42(3) 2_645 4_565 ?
C3 K1 C4 19.88(3) 4_565 4_565 ?
C1 K1 C4 61.59(3) 2_645 4_565 ?
C3 K1 C4 67.24(3) 2_645 4_565 ?
C4 K1 C4 75.27(3) 2_645 4_565 ?
C2 K1 C4 135.91(3) 4_465 4_565 ?
C1 N1 K1 172.45(10) . 3_665 ?
C1 N1 K1 88.65(8) . 2_655 ?
K1 N1 K1 85.51(3) 3_665 2_655 ?
N1 C1 B1 175.99(12) . . ?
N1 C1 K1 70.73(8) . 2_655 ?
B1 C1 K1 105.30(7) . 2_655 ?
F1 B1 C3 111.37(10) . . ?
F1 B1 C2 109.72(10) . . ?
C3 B1 C2 109.87(9) . . ?
F1 B1 C1 109.67(9) . . ?
C3 B1 C1 108.81(10) . . ?
C2 B1 C1 107.31(10) . . ?
F1 B1 K1 45.19(5) . 4_566 ?
C3 B1 K1 66.57(6) . 4_566 ?
C2 B1 K1 131.59(8) . 4_566 ?
C1 B1 K1 119.70(7) . 4_566 ?
B1 F1 K1 150.67(7) . . ?
B1 F1 K1 113.12(7) . 4_566 ?
K1 F1 K1 95.66(2) . 4_566 ?
C4 C3 B1 179.05(13) . . ?
C4 C3 K1 92.18(9) . 4_566 ?
B1 C3 K1 86.89(7) . 4_566 ?
C4 C3 K1 80.72(9) . 2_655 ?
B1 C3 K1 99.77(7) . 2_655 ?
K1 C3 K1 110.98(3) 4_566 2_655 ?
N2 C2 B1 177.35(13) . . ?
N2 C2 K1 51.01(7) . 4_666 ?
B1 C2 K1 127.48(7) . 4_666 ?
C2 N2 K1 159.64(10) . 1_655 ?
C2 N2 K1 111.27(9) . 4_666 ?
K1 N2 K1 89.03(3) 1_655 4_666 ?
C3 C4 K1 79.17(9) . 2_655 ?
C3 C4 K1 67.94(8) . 4_566 ?
K1 C4 K1 104.73(3) 2_655 4_566 ?
C3 C4 H4 179.0(12) . . ?
K1 C4 H4 101.0(12) 2_655 . ?
K1 C4 H4 111.0(12) 4_566 . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.276
_refine_diff_density_rms         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_test1_a
_database_code_depnum_ccdc_archive 'CCDC 2121280'
loop_
_audit_author_name
_audit_author_address
'Maik Finze'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 B6 F6 K6 N12'
_chemical_formula_sum            'C24 H18 B6 F6 K6 N12'
_chemical_formula_weight         887.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.72050(10)
_cell_length_b                   13.8586(3)
_cell_length_c                   15.5058(2)
_cell_angle_alpha                74.003(2)
_cell_angle_beta                 89.6580(10)
_cell_angle_gamma                82.4800(10)
_cell_volume                     1989.68(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    32297
_cell_measurement_theta_min      2.3930
_cell_measurement_theta_max      31.2570

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            56448
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         31.353
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10984
_reflns_number_gt                9031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_refine_special_details          
;
SIMU and RIGU was applied to restrain the displacement parameters to be similar within the parts of one disordered potassium cation
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+0.8570P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10984
_refine_ls_number_parameters     569
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K001 K 1.05830(3) 0.58583(2) 0.14748(2) 0.01576(7) Uani 1 1 d . . . . .
B1 B 0.42898(16) 0.35475(12) 0.19040(10) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.16421(19) 1.02534(14) 0.62139(12) 0.0290(4) Uani 1 1 d . . . . .
H16 H 0.068(2) 0.9956(17) 0.6209(14) 0.039(6) Uiso 1 1 d . . . . .
H15 H 0.167(2) 1.0766(18) 0.6553(15) 0.045(6) Uiso 1 1 d . . . . .
K002 K 0.89815(3) 0.41602(2) 0.35268(2) 0.01522(7) Uani 1 1 d . . . . .
B2 B 1.04608(16) 0.65713(12) 0.36894(10) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.5826(2) 0.83831(14) 0.28092(13) 0.0342(4) Uani 1 1 d . . . . .
H5 H 0.556(3) 0.9053(19) 0.2894(16) 0.053(7) Uiso 1 1 d . . . . .
H4 H 0.654(3) 0.8358(18) 0.2396(16) 0.048(7) Uiso 1 1 d . . . . .
K003 K 0.57253(3) 0.59158(2) 0.55326(2) 0.01579(7) Uani 1 1 d . . . . .
C3 C 1.06327(18) 0.16289(13) 0.20640(11) 0.0244(3) Uani 1 1 d . . . . .
H8 H 1.072(2) 0.0972(16) 0.2496(14) 0.032(5) Uiso 1 1 d . . . . .
H7 H 1.139(2) 0.1738(16) 0.1651(14) 0.036(6) Uiso 1 1 d . . . . .
K004 K 0.40821(3) 0.41822(2) -0.06103(2) 0.01737(7) Uani 1 1 d . . . . .
C4 C 0.5297(2) 0.16423(14) 0.22260(13) 0.0333(4) Uani 1 1 d . . . . .
H11 H 0.532(2) 0.0966(18) 0.2121(15) 0.045(6) Uiso 1 1 d . . . . .
H10 H 0.594(2) 0.1716(17) 0.2661(15) 0.041(6) Uiso 1 1 d . . . . .
K005 K 0.20736(3) 1.17971(3) 0.40044(2) 0.02281(8) Uani 1 1 d . . . . .
C5 C 0.8224(2) 0.02393(15) 0.12454(13) 0.0353(4) Uani 1 1 d . . . . .
H18 H 0.936(3) -0.008(2) 0.1225(19) 0.073(9) Uiso 1 1 d . . . . .
H17 H 0.799(3) 0.080(2) 0.1659(18) 0.065(8) Uiso 1 1 d . . . . .
C6 C 1.11631(18) 0.83529(13) 0.28927(12) 0.0248(3) Uani 1 1 d . . . . .
H3 H 1.104(2) 0.9013(16) 0.2446(14) 0.032(5) Uiso 1 1 d . . . . .
H2 H 1.196(2) 0.8285(16) 0.3290(15) 0.039(6) Uiso 1 1 d . . . . .
F007 F 0.42671(9) 0.43205(7) 0.10679(5) 0.01746(17) Uani 1 1 d . . . . .
F008 F 1.03918(9) 0.57564(7) 0.32949(6) 0.01947(18) Uani 1 1 d . . . . .
F009 F 0.56809(9) 0.57061(7) 0.38755(6) 0.01941(18) Uani 1 1 d . . . . .
F00A F 0.90180(10) 0.42343(7) 0.17370(6) 0.02130(19) Uani 1 1 d . . . . .
F00B F 0.26155(10) 0.97998(7) 0.41978(6) 0.02264(19) Uani 1 1 d . . . . .
F00C F 0.74589(11) -0.01766(7) -0.07743(6) 0.0287(2) Uani 1 1 d . . . . .
N00D N 0.18533(13) 0.38451(10) 0.28004(8) 0.0183(3) Uani 1 1 d . . . . .
N00E N 1.29015(13) 0.61435(10) 0.47246(8) 0.0189(3) Uani 1 1 d . . . . .
N00F N 0.63963(13) 0.38188(10) 0.29715(9) 0.0203(3) Uani 1 1 d . . . . .
N00G N 0.52669(14) 0.79922(10) 0.54707(9) 0.0211(3) Uani 1 1 d . . . . .
N00H N 0.78379(13) 0.62531(10) 0.20684(9) 0.0191(3) Uani 1 1 d . . . . .
N00I N 1.14903(13) 0.38669(10) 0.01974(8) 0.0196(3) Uani 1 1 d . . . . .
N00J N 0.55465(14) -0.20598(11) 0.04600(9) 0.0229(3) Uani 1 1 d . . . . .
N00K N 1.00612(14) -0.19896(10) 0.05762(9) 0.0227(3) Uani 1 1 d . . . . .
N00L N 0.07199(14) 0.79941(10) 0.56055(9) 0.0215(3) Uani 1 1 d . . . . .
N00M N 0.83804(14) 0.65275(11) 0.49313(9) 0.0252(3) Uani 1 1 d . . . . .
N00N N 0.32868(14) 0.61792(11) 0.20753(9) 0.0232(3) Uani 1 1 d . . . . .
N00O N 0.70506(15) 0.35308(12) 0.01722(10) 0.0296(3) Uani 1 1 d . . . . .
C00P C 0.55289(14) 0.36936(11) 0.25298(9) 0.0150(3) Uani 1 1 d . . . . .
C00Q C 1.05900(15) 0.36689(11) 0.06675(9) 0.0146(3) Uani 1 1 d . . . . .
C00R C 1.18956(14) 0.63236(11) 0.42882(9) 0.0139(3) Uani 1 1 d . . . . .
C00S C 0.68636(14) 0.63643(11) 0.24700(9) 0.0144(3) Uani 1 1 d . . . . .
C00T C 0.28566(15) 0.37632(11) 0.24122(9) 0.0146(3) Uani 1 1 d . . . . .
C00U C 0.63753(15) -0.15274(11) 0.03161(10) 0.0175(3) Uani 1 1 d . . . . .
C00V C 0.15543(15) 0.85175(11) 0.53823(10) 0.0170(3) Uani 1 1 d . . . . .
C00W C 0.42209(15) 0.85042(11) 0.53024(10) 0.0166(3) Uani 1 1 d . . . . .
C00X C 0.90236(16) -0.14735(11) 0.03872(10) 0.0180(3) Uani 1 1 d . . . . .
C00Y C 0.42079(15) 0.62823(11) 0.24869(10) 0.0178(3) Uani 1 1 d . . . . .
C00Z C 0.95551(16) 0.23376(12) 0.20260(10) 0.0182(3) Uani 1 1 d . . . . .
H9 H 0.885(2) 0.2164(16) 0.2479(14) 0.033(5) Uiso 1 1 d . . . . .
C010 C 0.73006(18) -0.00622(12) 0.08087(10) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.645(3) 0.0187(17) 0.0856(15) 0.041(6) Uiso 1 1 d . . . . .
C011 C 0.92250(15) 0.65422(12) 0.44091(10) 0.0177(3) Uani 1 1 d . . . . .
C012 C 1.03351(16) 0.76468(11) 0.29611(10) 0.0175(3) Uani 1 1 d . . . . .
H1 H 0.956(2) 0.7786(15) 0.2526(14) 0.033(5) Uiso 1 1 d . . . . .
C013 C 0.27145(16) 0.99871(11) 0.57604(10) 0.0189(3) Uani 1 1 d . . . . .
H14 H 0.352(2) 1.0311(14) 0.5787(12) 0.021(5) Uiso 1 1 d . . . . .
C014 C 0.79656(15) 0.34959(12) 0.06529(10) 0.0199(3) Uani 1 1 d . . . . .
C015 C 0.51893(16) 0.75948(12) 0.31873(10) 0.0184(3) Uani 1 1 d . . . . .
H6 H 0.442(2) 0.7673(16) 0.3602(14) 0.032(5) Uiso 1 1 d . . . . .
C016 C 0.44140(16) 0.24332(12) 0.17896(10) 0.0184(3) Uani 1 1 d . . . . .
H12 H 0.375(2) 0.2340(15) 0.1351(13) 0.026(5) Uiso 1 1 d . . . . .
B01E B 0.54954(16) 0.64947(12) 0.30470(10) 0.0140(3) Uani 1 1 d . . . . .
B01F B 0.92912(16) 0.34280(12) 0.13192(11) 0.0151(3) Uani 1 1 d . . . . .
B01G B 0.27555(17) 0.92491(12) 0.51275(11) 0.0163(3) Uani 1 1 d . . . . .
B01H B 0.75400(18) -0.07582(13) 0.01565(11) 0.0176(3) Uani 1 1 d . . . . .
K1_1 K 0.72297(4) 0.17943(3) -0.09110(3) 0.02746(13) Uani 0.8731(13) 1 d . U P
A 1
K1_11 K 0.7116(3) 0.1791(2) -0.0001(2) 0.0286(8) Uani 0.1269(13) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K001 F008 2.7929(9) . ?
K001 F00A 2.8159(9) . ?
K001 N00H 2.8519(13) . ?
K001 N00K 2.9010(14) 1_565 ?
K001 N00N 2.9215(14) 1_655 ?
K001 N00D 3.0824(13) 1_655 ?
K001 N00I 3.2012(13) 2_765 ?
K001 C00Q 3.3786(14) 2_765 ?
K001 C00T 3.3852(15) 1_655 ?
K001 N00O 3.4318(15) 2_765 ?
K001 C014 3.5105(15) 2_765 ?
K001 K002 3.8547(4) . ?
B1 F007 1.4344(17) . ?
B1 C016 1.592(2) . ?
B1 C00P 1.618(2) . ?
B1 C00T 1.631(2) . ?
C1 C013 1.323(2) . ?
C1 H16 1.07(2) . ?
C1 H15 1.00(2) . ?
K002 F008 2.6929(9) . ?
K002 F00A 2.7489(9) . ?
K002 N00F 2.8003(13) . ?
K002 N00L 2.8934(14) 2_666 ?
K002 N00D 3.0277(13) 1_655 ?
K002 N00H 3.2146(14) . ?
K002 N00E 3.2236(13) 2_766 ?
K002 N00M 3.3731(14) 2_766 ?
K002 C00R 3.3937(14) 2_766 ?
K002 C00S 3.4481(14) . ?
K002 C011 3.4837(14) 2_766 ?
B2 F008 1.4335(18) . ?
B2 C012 1.593(2) . ?
B2 C00R 1.625(2) . ?
B2 C011 1.632(2) . ?
C2 C015 1.319(2) . ?
C2 H5 0.98(3) . ?
C2 H4 0.95(2) . ?
K003 F009 2.6655(9) . ?
K003 F009 2.7231(9) 2_666 ?
K003 N00G 2.8286(14) . ?
K003 N00M 2.8909(14) . ?
K003 N00E 2.9665(13) 1_455 ?
K003 N00E 3.1159(13) 2_766 ?
K003 N00F 3.1596(13) 2_666 ?
K003 C00P 3.3890(14) 2_666 ?
K003 K003 3.7992(6) 2_666 ?
K003 K005 4.2647(5) 2_676 ?
C3 C00Z 1.328(2) . ?
C3 K005 3.4045(17) 1_645 ?
C3 H8 0.96(2) . ?
C3 H7 0.98(2) . ?
K004 F007 2.6702(9) . ?
K004 F007 2.7260(9) 2_665 ?
K004 N00I 2.8382(13) 1_455 ?
K004 N00J 2.8602(14) 2_655 ?
K004 N00O 3.0611(14) . ?
K004 N00H 3.1710(13) 2_665 ?
K004 C00S 3.3392(14) 2_665 ?
K004 N00O 3.4619(17) 2_665 ?
K004 C00Y 3.5127(14) 2_665 ?
K004 C014 3.5396(16) 2_665 ?
K004 K004 3.9205(6) 2_665 ?
K004 K1_11 4.040(3) . ?
C4 C016 1.322(2) . ?
C4 H11 0.99(2) . ?
C4 H10 0.96(2) . ?
K005 F00B 2.6818(10) . ?
K005 N00L 2.7739(14) 2_576 ?
K005 N00G 2.7901(14) 2_676 ?
K005 N00D 2.9176(13) 1_565 ?
K005 C013 3.1529(15) . ?
K005 N00M 3.1850(15) 2_676 ?
K005 C00T 3.3031(14) 1_565 ?
K005 B01G 3.4573(17) . ?
C5 C010 1.304(2) . ?
C5 K1_11 2.578(4) . ?
C5 K1_1 3.504(2) . ?
C5 H18 1.14(3) . ?
C5 H17 1.14(3) . ?
C6 C012 1.328(2) . ?
C6 K1_1 3.4828(18) 2_765 ?
C6 H3 0.98(2) . ?
C6 H2 0.98(2) . ?
F009 B01E 1.4333(17) . ?
F00A B01F 1.4346(18) . ?
F00B B01G 1.4309(18) . ?
F00C B01H 1.4430(19) . ?
F00C K1_1 2.6604(11) . ?
F00C K1_11 3.247(3) . ?
N00D C00T 1.1523(19) . ?
N00E C00R 1.1519(19) . ?
N00F C00P 1.1492(19) . ?
N00G C00W 1.148(2) . ?
N00H C00S 1.1472(19) . ?
N00I C00Q 1.1478(19) . ?
N00J C00U 1.143(2) . ?
N00J K1_11 2.640(3) 2_655 ?
N00J K1_1 2.7868(14) 2_655 ?
N00K C00X 1.146(2) . ?
N00K K1_1 2.7491(14) 2_755 ?
N00K K1_11 2.904(3) 2_755 ?
N00L C00V 1.147(2) . ?
N00M C011 1.148(2) . ?
N00N C00Y 1.149(2) . ?
N00N K1_1 2.8715(15) 2_665 ?
N00O C014 1.152(2) . ?
N00O K1_11 2.491(3) . ?
N00O K1_1 3.2797(18) . ?
C00Q B01F 1.623(2) . ?
C00S B01E 1.617(2) . ?
C00U B01H 1.627(2) . ?
C00U K1_11 3.512(3) 2_655 ?
C00V B01G 1.622(2) . ?
C00W B01G 1.623(2) . ?
C00X B01H 1.621(2) . ?
C00Y B01E 1.630(2) . ?
C00Y K1_1 3.2411(16) 2_665 ?
C00Z B01F 1.594(2) . ?
C00Z H9 0.98(2) . ?
C010 B01H 1.576(2) . ?
C010 K1_11 2.512(3) . ?
C010 K1_1 3.1479(16) . ?
C010 H13 0.87(2) . ?
C012 H1 0.98(2) . ?
C013 B01G 1.598(2) . ?
C013 H14 0.960(19) . ?
C014 B01F 1.633(2) . ?
C014 K1_11 3.022(3) . ?
C015 B01E 1.589(2) . ?
C015 H6 1.00(2) . ?
C016 H12 0.98(2) . ?
B01H K1_1 3.4415(17) . ?
B01H K1_11 3.443(3) . ?
K1_11 H17 2.65(3) . ?
K1_11 H13 2.42(2) . ?

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
F008 K001 F00A 89.72(3) . . ?
F008 K001 N00H 64.76(3) . . ?
F00A K001 N00H 65.31(3) . . ?
F008 K001 N00K 103.97(3) . 1_565 ?
F00A K001 N00K 134.66(3) . 1_565 ?
N00H K001 N00K 81.72(4) . 1_565 ?
F008 K001 N00N 73.12(3) . 1_655 ?
F00A K001 N00N 136.96(4) . 1_655 ?
N00H K001 N00N 132.48(4) . 1_655 ?
N00K K001 N00N 88.23(4) 1_565 1_655 ?
F008 K001 N00D 63.96(3) . 1_655 ?
F00A K001 N00D 63.85(3) . 1_655 ?
N00H K001 N00D 105.10(4) . 1_655 ?
N00K K001 N00D 159.95(4) 1_565 1_655 ?
N00N K001 N00D 73.18(4) 1_655 1_655 ?
F008 K001 N00I 137.61(3) . 2_765 ?
F00A K001 N00I 68.24(3) . 2_765 ?
N00H K001 N00I 73.07(3) . 2_765 ?
N00K K001 N00I 73.06(4) 1_565 2_765 ?
N00N K001 N00I 146.51(4) 1_655 2_765 ?
N00D K001 N00I 126.85(4) 1_655 2_765 ?
F008 K001 C00Q 156.10(3) . 2_765 ?
F00A K001 C00Q 82.29(3) . 2_765 ?
N00H K001 C00Q 91.51(4) . 2_765 ?
N00K K001 C00Q 67.75(4) 1_565 2_765 ?
N00N K001 C00Q 126.98(4) 1_655 2_765 ?
N00D K001 C00Q 129.72(3) 1_655 2_765 ?
N00I K001 C00Q 19.86(3) 2_765 2_765 ?
F008 K001 C00T 78.70(3) . 1_655 ?
F00A K001 C00T 75.07(3) . 1_655 ?
N00H K001 C00T 124.76(4) . 1_655 ?
N00K K001 C00T 149.53(4) 1_565 1_655 ?
N00N K001 C00T 63.14(4) 1_655 1_655 ?
N00D K001 C00T 19.82(3) 1_655 1_655 ?
N00I K001 C00T 125.40(3) 2_765 1_655 ?
C00Q K001 C00T 120.25(3) 2_765 1_655 ?
F008 K001 N00O 137.07(3) . 2_765 ?
F00A K001 N00O 125.28(3) . 2_765 ?
N00H K001 N00O 147.70(4) . 2_765 ?
N00K K001 N00O 70.50(4) 1_565 2_765 ?
N00N K001 N00O 64.31(4) 1_655 2_765 ?
N00D K001 N00O 106.60(4) 1_655 2_765 ?
N00I K001 N00O 83.09(3) 2_765 2_765 ?
C00Q K001 N00O 63.23(3) 2_765 2_765 ?
C00T K001 N00O 86.78(4) 1_655 2_765 ?
F008 K001 C014 155.14(3) . 2_765 ?
F00A K001 C014 113.33(3) . 2_765 ?
N00H K001 C014 132.26(4) . 2_765 ?
N00K K001 C014 66.97(4) 1_565 2_765 ?
N00N K001 C014 83.25(4) 1_655 2_765 ?
N00D K001 C014 116.75(4) 1_655 2_765 ?
N00I K001 C014 64.04(3) 2_765 2_765 ?
C00Q K001 C014 44.19(3) 2_765 2_765 ?
C00T K001 C014 97.67(4) 1_655 2_765 ?
N00O K001 C014 19.05(3) 2_765 2_765 ?
F008 K001 K002 44.311(19) . . ?
F00A K001 K002 45.442(19) . . ?
N00H K001 K002 54.85(3) . . ?
N00K K001 K002 132.76(3) 1_565 . ?
N00N K001 K002 106.77(3) 1_655 . ?
N00D K001 K002 50.26(2) 1_655 . ?
N00I K001 K002 106.31(2) 2_765 . ?
C00Q K001 K002 124.52(3) 2_765 . ?
C00T K001 K002 69.98(3) 1_655 . ?
N00O K001 K002 156.31(3) 2_765 . ?
C014 K001 K002 156.77(3) 2_765 . ?
F007 B1 C016 113.41(12) . . ?
F007 B1 C00P 107.42(11) . . ?
C016 B1 C00P 112.92(12) . . ?
F007 B1 C00T 108.19(11) . . ?
C016 B1 C00T 108.68(11) . . ?
C00P B1 C00T 105.86(11) . . ?
C013 C1 H16 121.6(12) . . ?
C013 C1 H15 121.7(14) . . ?
H16 C1 H15 116.7(18) . . ?
F008 K002 F00A 93.27(3) . . ?
F008 K002 N00F 136.55(4) . . ?
F00A K002 N00F 70.30(3) . . ?
F008 K002 N00L 140.54(3) . 2_666 ?
F00A K002 N00L 102.51(3) . 2_666 ?
N00F K002 N00L 82.91(4) . 2_666 ?
F008 K002 N00D 65.84(3) . 1_655 ?
F00A K002 N00D 65.35(3) . 1_655 ?
N00F K002 N00D 131.47(4) . 1_655 ?
N00L K002 N00D 88.19(4) 2_666 1_655 ?
F008 K002 N00H 60.81(3) . . ?
F00A K002 N00H 61.12(3) . . ?
N00F K002 N00H 76.32(4) . . ?
N00L K002 N00H 156.93(4) 2_666 . ?
N00D K002 N00H 98.02(3) 1_655 . ?
F008 K002 N00E 112.34(3) . 2_766 ?
F00A K002 N00E 144.68(3) . 2_766 ?
N00F K002 N00E 74.38(4) . 2_766 ?
N00L K002 N00E 73.33(4) 2_666 2_766 ?
N00D K002 N00E 146.80(4) 1_655 2_766 ?
N00H K002 N00E 109.83(3) . 2_766 ?
F008 K002 N00M 72.81(3) . 2_766 ?
F00A K002 N00M 129.17(3) . 2_766 ?
N00F K002 N00M 148.24(4) . 2_766 ?
N00L K002 N00M 69.16(4) 2_666 2_766 ?
N00D K002 N00M 64.37(3) 1_655 2_766 ?
N00H K002 N00M 133.44(4) . 2_766 ?
N00E K002 N00M 83.12(3) 2_766 2_766 ?
F008 K002 C00R 103.13(3) . 2_766 ?
F00A K002 C00R 162.40(3) . 2_766 ?
N00F K002 C00R 93.10(4) . 2_766 ?
N00L K002 C00R 68.60(4) 2_666 2_766 ?
N00D K002 C00R 127.37(4) 1_655 2_766 ?
N00H K002 C00R 121.93(3) . 2_766 ?
N00E K002 C00R 19.83(3) 2_766 2_766 ?
N00M K002 C00R 63.31(3) 2_766 2_766 ?
F008 K002 C00S 70.07(3) . . ?
F00A K002 C00S 75.17(3) . . ?
N00F K002 C00S 66.91(4) . . ?
N00L K002 C00S 148.87(4) 2_666 . ?
N00D K002 C00S 117.16(3) 1_655 . ?
N00H K002 C00S 19.42(3) . . ?
N00E K002 C00S 90.63(3) 2_766 . ?
N00M K002 C00S 136.51(4) 2_766 . ?
C00R K002 C00S 104.27(3) 2_766 . ?
F008 K002 C011 80.89(3) . 2_766 ?
F00A K002 C011 147.70(3) . 2_766 ?
N00F K002 C011 133.44(4) . 2_766 ?
N00L K002 C011 66.46(4) 2_666 2_766 ?
N00D K002 C011 83.52(3) 1_655 2_766 ?
N00H K002 C011 136.15(4) . 2_766 ?
N00E K002 C011 63.97(3) 2_766 2_766 ?
N00M K002 C011 19.18(3) 2_766 2_766 ?
C00R K002 C011 44.14(3) 2_766 2_766 ?
C00S K002 C011 130.31(4) . 2_766 ?
F008 K002 K001 46.427(19) . . ?
F00A K002 K001 46.88(2) . . ?
N00F K002 K001 107.58(3) . . ?
N00L K002 K001 134.93(3) 2_666 . ?
N00D K002 K001 51.52(2) 1_655 . ?
N00H K002 K001 46.50(2) . . ?
N00E K002 K001 151.58(3) 2_766 . ?
N00M K002 K001 102.90(2) 2_766 . ?
C00R K002 K001 149.32(3) 2_766 . ?
C00S K002 K001 65.70(2) . . ?
C011 K002 K001 118.93(3) 2_766 . ?
F008 B2 C012 112.62(12) . . ?
F008 B2 C00R 107.84(12) . . ?
C012 B2 C00R 112.13(12) . . ?
F008 B2 C011 107.80(12) . . ?
C012 B2 C011 110.94(12) . . ?
C00R B2 C011 105.13(11) . . ?
C015 C2 H5 123.1(15) . . ?
C015 C2 H4 122.6(15) . . ?
H5 C2 H4 114(2) . . ?
F009 K003 F009 90.34(3) . 2_666 ?
F009 K003 N00G 110.11(4) . . ?
F009 K003 N00G 136.05(3) 2_666 . ?
F009 K003 N00M 79.76(3) . . ?
F009 K003 N00M 144.22(4) 2_666 . ?
N00G K003 N00M 79.14(4) . . ?
F009 K003 N00E 65.59(3) . 1_455 ?
F009 K003 N00E 64.37(3) 2_666 1_455 ?
N00G K003 N00E 88.62(4) . 1_455 ?
N00M K003 N00E 136.54(4) . 1_455 ?
F009 K003 N00E 62.82(3) . 2_766 ?
F009 K003 N00E 62.81(3) 2_666 2_766 ?
N00G K003 N00E 161.13(4) . 2_766 ?
N00M K003 N00E 82.29(4) . 2_766 ?
N00E K003 N00E 102.73(3) 1_455 2_766 ?
F009 K003 N00F 138.59(3) . 2_666 ?
F009 K003 N00F 67.53(3) 2_666 2_666 ?
N00G K003 N00F 71.87(4) . 2_666 ?
N00M K003 N00F 137.96(4) . 2_666 ?
N00E K003 N00F 73.22(3) 1_455 2_666 ?
N00E K003 N00F 125.62(4) 2_766 2_666 ?
F009 K003 C00P 158.20(3) . 2_666 ?
F009 K003 C00P 79.30(3) 2_666 2_666 ?
N00G K003 C00P 67.41(4) . 2_666 ?
N00M K003 C00P 119.50(4) . 2_666 ?
N00E K003 C00P 92.61(3) 1_455 2_666 ?
N00E K003 C00P 126.06(3) 2_766 2_666 ?
N00F K003 C00P 19.82(3) 2_666 2_666 ?
F009 K003 K003 45.79(2) . 2_666 ?
F009 K003 K003 44.553(19) 2_666 2_666 ?
N00G K003 K003 139.22(3) . 2_666 ?
N00M K003 K003 117.18(3) . 2_666 ?
N00E K003 K003 53.13(3) 1_455 2_666 ?
N00E K003 K003 49.61(2) 2_766 2_666 ?
N00F K003 K003 104.61(3) 2_666 2_666 ?
C00P K003 K003 121.22(3) 2_666 2_666 ?
F009 K003 K005 117.75(2) . 2_676 ?
F009 K003 K005 151.68(2) 2_666 2_676 ?
N00G K003 K005 40.29(3) . 2_676 ?
N00M K003 K005 48.31(3) . 2_676 ?
N00E K003 K005 128.54(3) 1_455 2_676 ?
N00E K003 K005 125.06(3) 2_766 2_676 ?
N00F K003 K005 90.91(3) 2_666 2_676 ?
C00P K003 K005 75.27(2) 2_666 2_676 ?
K003 K003 K005 163.261(14) 2_666 2_676 ?
F009 K003 K002 105.03(2) . 2_666 ?
F009 K003 K002 50.99(2) 2_666 2_666 ?
N00G K003 K002 85.62(3) . 2_666 ?
N00M K003 K002 164.74(3) . 2_666 ?
N00E K003 K002 41.15(2) 1_455 2_666 ?
N00E K003 K002 112.87(3) 2_766 2_666 ?
N00F K003 K002 33.89(2) 2_666 2_666 ?
C00P K003 K002 53.68(2) 2_666 2_666 ?
K003 K003 K002 74.380(10) 2_666 2_666 ?
K005 K003 K002 118.452(9) 2_676 2_666 ?
C00Z C3 K005 96.04(10) . 1_645 ?
C00Z C3 H8 122.6(12) . . ?
K005 C3 H8 71.4(12) 1_645 . ?
C00Z C3 H7 122.0(13) . . ?
K005 C3 H7 102.4(13) 1_645 . ?
H8 C3 H7 115.3(17) . . ?
F007 K004 F007 86.82(3) . 2_665 ?
F007 K004 N00I 71.82(3) . 1_455 ?
F007 K004 N00I 138.44(3) 2_665 1_455 ?
F007 K004 N00J 105.52(3) . 2_655 ?
F007 K004 N00J 134.86(4) 2_665 2_655 ?
N00I K004 N00J 85.96(4) 1_455 2_655 ?
F007 K004 N00O 68.34(4) . . ?
F007 K004 N00O 66.25(3) 2_665 . ?
N00I K004 N00O 130.80(4) 1_455 . ?
N00J K004 N00O 78.19(4) 2_655 . ?
F007 K004 N00H 145.51(3) . 2_665 ?
F007 K004 N00H 121.10(3) 2_665 2_665 ?
N00I K004 N00H 73.72(4) 1_455 2_665 ?
N00J K004 N00H 70.35(4) 2_655 2_665 ?
N00O K004 N00H 138.62(4) . 2_665 ?
F007 K004 C00S 163.92(3) . 2_665 ?
F007 K004 C00S 108.80(3) 2_665 2_665 ?
N00I K004 C00S 93.27(4) 1_455 2_665 ?
N00J K004 C00S 66.41(4) 2_655 2_665 ?
N00O K004 C00S 120.82(4) . 2_665 ?
N00H K004 C00S 20.08(3) 2_665 2_665 ?
F007 K004 N00O 60.75(3) . 2_665 ?
F007 K004 N00O 61.69(3) 2_665 2_665 ?
N00I K004 N00O 76.75(4) 1_455 2_665 ?
N00J K004 N00O 160.53(4) 2_655 2_665 ?
N00O K004 N00O 106.40(3) . 2_665 ?
N00H K004 N00O 112.27(3) 2_665 2_665 ?
C00S K004 N00O 122.82(3) 2_665 2_665 ?
F007 K004 C00Y 148.09(3) . 2_665 ?
F007 K004 C00Y 77.09(3) 2_665 2_665 ?
N00I K004 C00Y 136.65(4) 1_455 2_665 ?
N00J K004 C00Y 69.87(4) 2_655 2_665 ?
N00O K004 C00Y 79.94(4) . 2_665 ?
N00H K004 C00Y 64.56(3) 2_665 2_665 ?
C00S K004 C00Y 44.48(3) 2_665 2_665 ?
N00O K004 C00Y 129.30(4) 2_665 2_665 ?
F007 K004 C014 75.38(3) . 2_665 ?
F007 K004 C014 71.85(3) 2_665 2_665 ?
N00I K004 C014 68.49(4) 1_455 2_665 ?
N00J K004 C014 153.03(4) 2_655 2_665 ?
N00O K004 C014 124.91(4) . 2_665 ?
N00H K004 C014 93.43(4) 2_665 2_665 ?
C00S K004 C014 105.28(4) 2_665 2_665 ?
N00O K004 C014 18.89(3) 2_665 2_665 ?
C00Y K004 C014 123.46(4) 2_665 2_665 ?
F007 K004 K004 43.969(19) . 2_665 ?
F007 K004 K004 42.848(18) 2_665 2_665 ?
N00I K004 K004 107.93(3) 1_455 2_665 ?
N00J K004 K004 132.28(3) 2_655 2_665 ?
N00O K004 K004 57.90(3) . 2_665 ?
N00H K004 K004 157.01(3) 2_665 2_665 ?
C00S K004 K004 151.47(3) 2_665 2_665 ?
N00O K004 K004 48.51(2) 2_665 2_665 ?
C00Y K004 K004 115.02(3) 2_665 2_665 ?
C014 K004 K004 67.13(3) 2_665 2_665 ?
F007 K004 K1_11 89.62(5) . . ?
F007 K004 K1_11 97.96(4) 2_665 . ?
N00I K004 K1_11 116.54(5) 1_455 . ?
N00J K004 K1_11 40.65(5) 2_655 . ?
N00O K004 K1_11 38.01(5) . . ?
N00H K004 K1_11 104.50(5) 2_665 . ?
C00S K004 K1_11 91.87(5) 2_665 . ?
N00O K004 K1_11 143.18(5) 2_665 . ?
C00Y K004 K1_11 66.04(5) 2_665 . ?
C014 K004 K1_11 162.06(5) 2_665 . ?
K004 K004 K1_11 95.27(4) 2_665 . ?
C016 C4 H11 122.2(14) . . ?
C016 C4 H10 119.6(14) . . ?
H11 C4 H10 118.2(19) . . ?
F00B K005 N00L 101.53(4) . 2_576 ?
F00B K005 N00G 95.43(4) . 2_676 ?
N00L K005 N00G 144.99(4) 2_576 2_676 ?
F00B K005 N00D 147.56(3) . 1_565 ?
N00L K005 N00D 92.76(4) 2_576 1_565 ?
N00G K005 N00D 88.84(4) 2_676 1_565 ?
F00B K005 C013 50.18(3) . . ?
N00L K005 C013 90.65(4) 2_576 . ?
N00G K005 C013 77.05(4) 2_676 . ?
N00D K005 C013 159.65(4) 1_565 . ?
F00B K005 N00M 143.96(3) . 2_676 ?
N00L K005 N00M 73.45(4) 2_576 2_676 ?
N00G K005 N00M 74.83(4) 2_676 2_676 ?
N00D K005 N00M 68.05(4) 1_565 2_676 ?
C013 K005 N00M 93.83(4) . 2_676 ?
F00B K005 C00T 131.48(3) . 1_565 ?
N00L K005 C00T 111.85(4) 2_576 1_565 ?
N00G K005 C00T 76.94(4) 2_676 1_565 ?
N00D K005 C00T 20.14(4) 1_565 1_565 ?
C013 K005 C00T 153.94(4) . 1_565 ?
N00M K005 C00T 80.90(4) 2_676 1_565 ?
F00B K005 C3 78.88(4) . 1_465 ?
N00L K005 C3 79.56(4) 2_576 1_465 ?
N00G K005 C3 134.17(4) 2_676 1_465 ?
N00D K005 C3 75.26(4) 1_565 1_465 ?
C013 K005 C3 125.07(4) . 1_465 ?
N00M K005 C3 132.59(4) 2_676 1_465 ?
C00T K005 C3 73.95(4) 1_565 1_465 ?
F00B K005 B01G 22.78(3) . . ?
N00L K005 B01G 95.77(4) 2_576 . ?
N00G K005 B01G 88.17(4) 2_676 . ?
N00D K005 B01G 168.98(4) 1_565 . ?
C013 K005 B01G 27.48(4) . . ?
N00M K005 B01G 121.18(4) 2_676 . ?
C00T K005 B01G 149.34(4) 1_565 . ?
C3 K005 B01G 99.43(4) 1_465 . ?
F00B K005 K002 143.43(2) . 1_465 ?
N00L K005 K002 45.55(3) 2_576 1_465 ?
N00G K005 K002 120.71(3) 2_676 1_465 ?
N00D K005 K002 48.18(3) 1_565 1_465 ?
C013 K005 K002 128.38(3) . 1_465 ?
N00M K005 K002 53.96(3) 2_676 1_465 ?
C00T K005 K002 68.18(3) 1_565 1_465 ?
C3 K005 K002 79.31(3) 1_465 1_465 ?
B01G K005 K002 141.18(3) . 1_465 ?
F00B K005 K003 136.29(2) . 2_676 ?
N00L K005 K003 114.59(3) 2_576 2_676 ?
N00G K005 K003 40.96(3) 2_676 2_676 ?
N00D K005 K003 56.82(3) 1_565 2_676 ?
C013 K005 K003 103.71(3) . 2_676 ?
N00M K005 K003 42.67(3) 2_676 2_676 ?
C00T K005 K003 55.77(2) 1_565 2_676 ?
C3 K005 K003 129.63(3) 1_465 2_676 ?
B01G K005 K003 124.68(3) . 2_676 ?
K002 K005 K003 79.779(9) 1_465 2_676 ?
C010 C5 K1_11 72.35(13) . . ?
C010 C5 K1_1 63.55(10) . . ?
C010 C5 H18 118.7(15) . . ?
K1_11 C5 H18 120.8(14) . . ?
K1_1 C5 H18 107.2(14) . . ?
C010 C5 H17 125.1(14) . . ?
K1_11 C5 H17 80.7(14) . . ?
K1_1 C5 H17 100.7(14) . . ?
H18 C5 H17 116(2) . . ?
C012 C6 K1_1 99.00(11) . 2_765 ?
C012 C6 H3 124.4(13) . . ?
K1_1 C6 H3 69.4(12) 2_765 . ?
C012 C6 H2 124.4(13) . . ?
K1_1 C6 H2 101.2(13) 2_765 . ?
H3 C6 H2 111.2(18) . . ?
B1 F007 K004 129.77(8) . . ?
B1 F007 K004 127.18(8) . 2_665 ?
K004 F007 K004 93.18(3) . 2_665 ?
B2 F008 K002 137.76(8) . . ?
B2 F008 K001 126.48(8) . . ?
K002 F008 K001 89.26(3) . . ?
B01E F009 K003 127.46(8) . . ?
B01E F009 K003 128.88(8) . 2_666 ?
K003 F009 K003 89.66(3) . 2_666 ?
B01F F00A K002 129.77(8) . . ?
B01F F00A K001 124.27(8) . . ?
K002 F00A K001 87.68(3) . . ?
B01G F00B K005 110.71(8) . . ?
B01H F00C K1_1 110.46(9) . . ?
B01H F00C K1_11 85.27(10) . . ?
C00T N00D K005 99.17(10) . 1_545 ?
C00T N00D K002 170.78(11) . 1_455 ?
K005 N00D K002 85.92(3) 1_545 1_455 ?
C00T N00D K001 95.09(10) . 1_455 ?
K005 N00D K001 160.11(5) 1_545 1_455 ?
K002 N00D K001 78.22(3) 1_455 1_455 ?
C00R N00E K003 168.92(11) . 1_655 ?
C00R N00E K003 103.49(10) . 2_766 ?
K003 N00E K003 77.27(3) 1_655 2_766 ?
C00R N00E K002 88.45(9) . 2_766 ?
K003 N00E K002 101.58(4) 1_655 2_766 ?
K003 N00E K002 112.06(4) 2_766 2_766 ?
C00P N00F K002 161.12(11) . . ?
C00P N00F K003 91.43(10) . 2_666 ?
K002 N00F K003 107.11(4) . 2_666 ?
C00W N00G K005 135.99(11) . 2_676 ?
C00W N00G K003 125.19(11) . . ?
K005 N00G K003 98.75(4) 2_676 . ?
C00S N00H K001 166.47(11) . . ?
C00S N00H K004 88.26(10) . 2_665 ?
K001 N00H K004 103.94(4) . 2_665 ?
C00S N00H K002 91.87(10) . . ?
K001 N00H K002 78.65(3) . . ?
K004 N00H K002 109.64(4) 2_665 . ?
C00Q N00I K004 167.31(11) . 1_655 ?
C00Q N00I K001 88.83(10) . 2_765 ?
K004 N00I K001 103.50(4) 1_655 2_765 ?
C00U N00J K1_11 132.28(13) . 2_655 ?
C00U N00J K1_1 132.55(12) . 2_655 ?
C00U N00J K004 127.24(12) . 2_655 ?
K1_1 N00J K004 99.99(4) 2_655 2_655 ?
C00X N00K K1_1 137.70(12) . 2_755 ?
C00X N00K K001 129.30(11) . 1_545 ?
K1_1 N00K K001 90.41(4) 2_755 1_545 ?
C00X N00K K1_11 133.37(13) . 2_755 ?
K1_1 N00K K1_11 28.80(7) 2_755 2_755 ?
K001 N00K K1_11 95.90(7) 1_545 2_755 ?
C00V N00L K005 137.00(12) . 2_576 ?
C00V N00L K002 129.82(11) . 2_666 ?
K005 N00L K002 91.27(4) 2_576 2_666 ?
C011 N00M K003 146.83(12) . . ?
C011 N00M K005 121.35(12) . 2_676 ?
K003 N00M K005 89.02(4) . 2_676 ?
C011 N00M K002 85.86(10) . 2_766 ?
K003 N00M K002 116.62(4) . 2_766 ?
K005 N00M K002 76.27(3) 2_676 2_766 ?
C00Y N00N K1_1 98.18(11) . 2_665 ?
C00Y N00N K001 164.99(12) . 1_455 ?
K1_1 N00N K001 87.63(4) 2_665 1_455 ?
C014 N00O K1_11 106.21(15) . . ?
C014 N00O K004 155.56(14) . . ?
K1_11 N00O K004 92.81(8) . . ?
C014 N00O K1_1 117.48(13) . . ?
K004 N00O K1_1 85.96(4) . . ?
C014 N00O K001 84.34(10) . 2_765 ?
K004 N00O K001 110.70(4) . 2_765 ?
K1_1 N00O K001 73.36(3) . 2_765 ?
C014 N00O K004 84.37(12) . 2_665 ?
K004 N00O K004 73.60(4) . 2_665 ?
K1_1 N00O K004 156.94(5) . 2_665 ?
K001 N00O K004 103.62(4) 2_765 2_665 ?
N00F C00P B1 178.51(15) . . ?
N00F C00P K003 68.75(9) . 2_666 ?
B1 C00P K003 110.68(8) . 2_666 ?
N00I C00Q B01F 178.06(15) . . ?
N00I C00Q K001 71.32(9) . 2_765 ?
B01F C00Q K001 107.92(8) . 2_765 ?
N00E C00R B2 178.95(15) . . ?
N00E C00R K002 71.72(9) . 2_766 ?
B2 C00R K002 107.24(8) . 2_766 ?
N00H C00S B01E 178.74(15) . . ?
N00H C00S K004 71.65(9) . 2_665 ?
B01E C00S K004 108.32(8) . 2_665 ?
N00H C00S K002 68.71(9) . . ?
B01E C00S K002 110.11(8) . . ?
K004 C00S K002 100.51(4) 2_665 . ?
N00D C00T B1 175.28(15) . . ?
N00D C00T K005 60.69(9) . 1_545 ?
B1 C00T K005 114.64(8) . 1_545 ?
N00D C00T K001 65.09(9) . 1_455 ?
B1 C00T K001 119.26(8) . 1_455 ?
K005 C00T K001 124.16(4) 1_545 1_455 ?
N00J C00U B01H 177.30(16) . . ?
N00J C00U K1_11 33.79(10) . 2_655 ?
B01H C00U K1_11 146.34(11) . 2_655 ?
N00L C00V B01G 176.68(15) . . ?
N00G C00W B01G 176.09(15) . . ?
N00K C00X B01H 177.96(16) . . ?
N00N C00Y B01E 176.89(16) . . ?
N00N C00Y K1_1 61.27(10) . 2_665 ?
B01E C00Y K1_1 115.68(9) . 2_665 ?
N00N C00Y K004 79.40(10) . 2_665 ?
B01E C00Y K004 100.88(8) . 2_665 ?
K1_1 C00Y K004 79.55(3) 2_665 2_665 ?
C3 C00Z B01F 126.63(14) . . ?
C3 C00Z H9 116.2(12) . . ?
B01F C00Z H9 117.2(12) . . ?
C5 C010 B01H 128.53(17) . . ?
C5 C010 K1_11 77.99(13) . . ?
B01H C010 K1_11 112.76(12) . . ?
C5 C010 K1_1 94.68(12) . . ?
B01H C010 K1_1 86.83(9) . . ?
C5 C010 H13 115.5(15) . . ?
B01H C010 H13 115.9(15) . . ?
K1_11 C010 H13 74.1(15) . . ?
K1_1 C010 H13 84.1(15) . . ?
N00M C011 B2 178.11(15) . . ?
N00M C011 K002 74.96(10) . 2_766 ?
B2 C011 K002 103.37(8) . 2_766 ?
C6 C012 B2 126.81(14) . . ?
C6 C012 H1 118.1(12) . . ?
B2 C012 H1 115.0(12) . . ?
C1 C013 B01G 126.56(15) . . ?
C1 C013 K005 96.72(11) . . ?
B01G C013 K005 86.92(8) . . ?
C1 C013 H14 115.8(11) . . ?
B01G C013 H14 117.5(11) . . ?
K005 C013 H14 81.9(11) . . ?
N00O C014 B01F 178.38(17) . . ?
N00O C014 K1_11 52.33(12) . . ?
B01F C014 K1_11 126.51(11) . . ?
N00O C014 K001 76.61(10) . 2_765 ?
B01F C014 K001 102.26(8) . 2_765 ?
N00O C014 K004 76.74(12) . 2_665 ?
B01F C014 K004 104.67(9) . 2_665 ?
K001 C014 K004 100.45(4) 2_765 2_665 ?
C2 C015 B01E 126.81(15) . . ?
C2 C015 H6 119.0(12) . . ?
B01E C015 H6 114.2(12) . . ?
C4 C016 B1 126.46(15) . . ?
C4 C016 H12 118.3(11) . . ?
B1 C016 H12 115.2(11) . . ?
F009 B01E C015 113.00(12) . . ?
F009 B01E C00S 107.37(11) . . ?
C015 B01E C00S 112.36(12) . . ?
F009 B01E C00Y 107.45(11) . . ?
C015 B01E C00Y 110.01(12) . . ?
C00S B01E C00Y 106.31(11) . . ?
F00A B01F C00Z 112.90(12) . . ?
F00A B01F C00Q 107.21(11) . . ?
C00Z B01F C00Q 112.69(12) . . ?
F00A B01F C014 107.86(12) . . ?
C00Z B01F C014 110.20(12) . . ?
C00Q B01F C014 105.61(11) . . ?
F00B B01G C013 111.86(12) . . ?
F00B B01G C00V 109.83(12) . . ?
C013 B01G C00V 110.87(12) . . ?
F00B B01G C00W 109.03(12) . . ?
C013 B01G C00W 109.02(12) . . ?
C00V B01G C00W 106.04(12) . . ?
F00B B01G K005 46.52(6) . . ?
C013 B01G K005 65.59(8) . . ?
C00V B01G K005 123.12(9) . . ?
C00W B01G K005 129.52(9) . . ?
F00C B01H C010 112.11(13) . . ?
F00C B01H C00X 110.14(12) . . ?
C010 B01H C00X 110.41(13) . . ?
F00C B01H C00U 108.56(12) . . ?
C010 B01H C00U 109.68(12) . . ?
C00X B01H C00U 105.73(12) . . ?
F00C B01H K1_1 46.41(7) . . ?
C010 B01H K1_1 65.97(8) . . ?
C00X B01H K1_1 123.04(9) . . ?
C00U B01H K1_1 129.79(10) . . ?
F00C B01H K1_11 70.04(9) . . ?
C010 B01H K1_11 42.28(9) . . ?
C00X B01H K1_11 123.14(10) . . ?
C00U B01H K1_11 128.83(11) . . ?
F00C K1_1 N00K 100.61(4) . 2_755 ?
F00C K1_1 N00J 97.68(4) . 2_655 ?
N00K K1_1 N00J 148.11(4) 2_755 2_655 ?
F00C K1_1 N00N 146.69(4) . 2_665 ?
N00K K1_1 N00N 92.26(4) 2_755 2_665 ?
N00J K1_1 N00N 86.46(4) 2_655 2_665 ?
F00C K1_1 C010 50.25(4) . . ?
N00K K1_1 C010 90.94(4) 2_755 . ?
N00J K1_1 C010 80.98(4) 2_655 . ?
N00N K1_1 C010 160.96(4) 2_665 . ?
F00C K1_1 C00Y 130.00(4) . 2_665 ?
N00K K1_1 C00Y 111.06(4) 2_755 2_665 ?
N00J K1_1 C00Y 75.03(4) 2_655 2_665 ?
N00N K1_1 C00Y 20.54(4) 2_665 2_665 ?
C010 K1_1 C00Y 155.82(4) . 2_665 ?
F00C K1_1 N00O 146.14(4) . . ?
N00K K1_1 N00O 74.67(4) 2_755 . ?
N00J K1_1 N00O 75.57(4) 2_655 . ?
N00N K1_1 N00O 66.93(4) 2_665 . ?
C010 K1_1 N00O 95.95(4) . . ?
C00Y K1_1 N00O 81.05(4) 2_665 . ?
F00C K1_1 B01H 23.13(3) . . ?
N00K K1_1 B01H 95.26(4) 2_755 . ?
N00J K1_1 B01H 91.40(4) 2_655 . ?
N00N K1_1 B01H 168.92(4) 2_665 . ?
C010 K1_1 B01H 27.21(4) . . ?
C00Y K1_1 B01H 149.02(4) 2_665 . ?
N00O K1_1 B01H 123.00(4) . . ?
F00C K1_1 C6 77.61(4) . 2_765 ?
N00K K1_1 C6 77.04(4) 2_755 2_765 ?
N00J K1_1 C6 132.75(4) 2_655 2_765 ?
N00N K1_1 C6 75.56(4) 2_665 2_765 ?
C010 K1_1 C6 123.41(4) . 2_765 ?
C00Y K1_1 C6 73.28(4) 2_665 2_765 ?
N00O K1_1 C6 131.31(4) . 2_765 ?
B01H K1_1 C6 98.21(4) . 2_765 ?
F00C K1_1 C5 66.18(4) . . ?
N00K K1_1 C5 71.94(5) 2_755 . ?
N00J K1_1 C5 92.25(5) 2_655 . ?
N00N K1_1 C5 146.98(5) 2_665 . ?
C010 K1_1 C5 21.77(4) . . ?
C00Y K1_1 C5 159.95(5) 2_665 . ?
N00O K1_1 C5 80.78(4) . . ?
B01H K1_1 C5 43.90(4) . . ?
C6 K1_1 C5 125.80(5) 2_765 . ?
F00C K1_1 K001 142.03(3) . 2_765 ?
N00K K1_1 K001 46.32(3) 2_755 2_765 ?
N00J K1_1 K001 120.29(3) 2_655 2_765 ?
N00N K1_1 K001 46.70(3) 2_665 2_765 ?
C010 K1_1 K001 130.48(3) . 2_765 ?
C00Y K1_1 K001 66.77(3) 2_665 2_765 ?
N00O K1_1 K001 55.06(3) . 2_765 ?
B01H K1_1 K001 141.57(3) . 2_765 ?
C6 K1_1 K001 76.76(3) 2_765 2_765 ?
C5 K1_1 K001 108.72(3) . 2_765 ?
F00C K1_1 K004 138.30(3) . . ?
N00K K1_1 K004 116.90(3) 2_755 . ?
N00J K1_1 K004 40.63(3) 2_655 . ?
N00N K1_1 K004 53.48(3) 2_665 . ?
C010 K1_1 K004 108.72(3) . . ?
C00Y K1_1 K004 52.99(3) 2_665 . ?
N00O K1_1 K004 44.90(3) . . ?
B01H K1_1 K004 128.59(3) . . ?
C6 K1_1 K004 126.20(3) 2_765 . ?
C5 K1_1 K004 107.41(4) . . ?
K001 K1_1 K004 79.665(10) 2_765 . ?
N00O K1_11 C010 145.32(16) . . ?
N00O K1_11 C5 120.42(14) . . ?
C010 K1_11 C5 29.66(7) . . ?
N00O K1_11 N00J 93.46(10) . 2_655 ?
C010 K1_11 N00J 97.14(10) . 2_655 ?
C5 K1_11 N00J 121.93(12) . 2_655 ?
N00O K1_11 N00K 85.67(9) . 2_755 ?
C010 K1_11 N00K 101.91(10) . 2_755 ?
C5 K1_11 N00K 85.35(10) . 2_755 ?
N00J K1_11 N00K 147.52(14) 2_655 2_755 ?
N00O K1_11 C014 21.46(5) . . ?
C010 K1_11 C014 128.86(14) . . ?
C5 K1_11 C014 100.79(12) . . ?
N00J K1_11 C014 113.00(10) 2_655 . ?
N00K K1_11 C014 74.14(7) 2_755 . ?
N00O K1_11 F00C 164.29(14) . . ?
C010 K1_11 F00C 49.58(6) . . ?
C5 K1_11 F00C 71.32(8) . . ?
N00J K1_11 F00C 87.70(9) 2_655 . ?
N00K K1_11 F00C 84.99(8) 2_755 . ?
C014 K1_11 F00C 158.36(10) . . ?
N00O K1_11 B01H 168.94(14) . . ?
C010 K1_11 B01H 24.97(5) . . ?
C5 K1_11 B01H 48.53(7) . . ?
N00J K1_11 B01H 93.96(9) 2_655 . ?
N00K K1_11 B01H 92.44(8) 2_755 . ?
C014 K1_11 B01H 148.15(12) . . ?
F00C K1_11 B01H 24.69(4) . . ?
N00O K1_11 C00U 104.70(10) . 2_655 ?
C010 K1_11 C00U 83.22(8) . 2_655 ?
C5 K1_11 C00U 108.41(10) . 2_655 ?
N00J K1_11 C00U 13.93(4) 2_655 2_655 ?
N00K K1_11 C00U 154.01(13) 2_755 2_655 ?
C014 K1_11 C00U 122.44(9) . 2_655 ?
F00C K1_11 C00U 79.09(7) . 2_655 ?
B01H K1_11 C00U 81.59(7) . 2_655 ?
N00O K1_11 K004 49.18(6) . . ?
C010 K1_11 K004 136.53(10) . . ?
C5 K1_11 K004 145.15(12) . . ?
N00J K1_11 K004 44.89(5) 2_655 . ?
N00K K1_11 K004 121.55(9) 2_755 . ?
C014 K1_11 K004 70.02(6) . . ?
F00C K1_11 K004 127.87(9) . . ?
B01H K1_11 K004 138.85(8) . . ?
C00U K1_11 K004 57.58(5) 2_655 . ?
N00O K1_11 K001 52.72(6) . 2_765 ?
C010 K1_11 K001 143.93(10) . 2_765 ?
C5 K1_11 K001 123.18(10) . 2_765 ?
N00J K1_11 K001 114.89(10) 2_655 2_765 ?
N00K K1_11 K001 42.02(5) 2_755 2_765 ?
C014 K1_11 K001 53.79(5) . 2_765 ?
F00C K1_11 K001 112.84(9) . 2_765 ?
B01H K1_11 K001 130.11(9) . 2_765 ?
C00U K1_11 K001 128.31(9) 2_655 2_765 ?
K004 K1_11 K001 79.53(5) . 2_765 ?
N00O K1_11 H17 96.8(6) . . ?
C010 K1_11 H17 49.7(6) . . ?
C5 K1_11 H17 25.1(6) . . ?
N00J K1_11 H17 120.5(6) 2_655 . ?
N00K K1_11 H17 91.8(6) 2_755 . ?
C014 K1_11 H17 79.3(6) . . ?
F00C K1_11 H17 96.1(6) . . ?
B01H K1_11 H17 72.3(6) . . ?
C00U K1_11 H17 110.1(6) 2_655 . ?
K004 K1_11 H17 123.7(6) . . ?
K001 K1_11 H17 117.7(6) 2_765 . ?
N00O K1_11 H13 137.3(6) . . ?
C010 K1_11 H13 20.1(6) . . ?
C5 K1_11 H13 43.3(6) . . ?
N00J K1_11 H13 79.4(6) 2_655 . ?
N00K K1_11 H13 122.0(6) 2_755 . ?
C014 K1_11 H13 129.3(5) . . ?
F00C K1_11 H13 58.3(5) . . ?
B01H K1_11 H13 37.1(5) . . ?
C00U K1_11 H13 65.5(6) 2_655 . ?
K004 K1_11 H13 116.5(6) . . ?
K001 K1_11 H13 164.0(6) 2_765 . ?
H17 K1_11 H13 54.7(8) . . ?

_refine_diff_density_max         1.194
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.063

