# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

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

data_PB_rad_CF3_man
_database_code_depnum_ccdc_archive 'CCDC 2169662'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2023-07-31 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         'C21 H15 F3 N3 O'
_chemical_formula_sum            'C21 H15 F3 N3 O'
_chemical_formula_weight         382.36

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

_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                   4.59910(10)
_cell_length_b                   10.1298(3)
_cell_length_c                   19.1657(4)
_cell_angle_alpha                79.202(3)
_cell_angle_beta                 83.246(2)
_cell_angle_gamma                77.7040(10)
_cell_volume                     854.15(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.9(5)
_cell_measurement_reflns_used    10497
_cell_measurement_theta_min      4.4950
_cell_measurement_theta_max      78.6010

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    0.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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 0.659
_oxdiff_exptl_absorpt_empirical_full_max 2.260
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.9(5)
_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, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17481
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.531
_diffrn_reflns_theta_max         78.782
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3531
_reflns_number_gt                3165
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0580P)²+0.2591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         3531
_refine_ls_number_parameters     311
_refine_ls_number_restraints     361
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.03132(19) 0.57089(8) 0.81848(4) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.3470(2) 0.40565(9) 0.72721(5) 0.0178(2) Uani 1 1 d . . . . .
C1 C 0.1636(2) 0.25417(11) 0.67786(6) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.2176(2) 0.38072(9) 0.67168(5) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.3699(3) 0.17425(11) 0.78458(6) 0.0186(2) Uani 1 1 d . . . . .
N3 N 0.2236(2) 0.14931(10) 0.73155(5) 0.0197(2) Uani 1 1 d . . . . .
C3 C 0.4553(3) 0.06870(12) 0.84173(6) 0.0228(3) Uani 1 1 d . . . . .
H3 H 0.415556 -0.017876 0.842593 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5972(3) 0.09207(12) 0.89648(6) 0.0234(3) Uani 1 1 d . . . . .
H4 H 0.651526 0.021796 0.934161 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6588(3) 0.22192(12) 0.89503(6) 0.0205(2) Uani 1 1 d D U . . .
C6 C 0.5858(3) 0.32788(12) 0.83877(6) 0.0196(2) Uani 1 1 d . . . . .
H6 H 0.634772 0.412812 0.837509 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4374(2) 0.30452(11) 0.78409(6) 0.0174(2) Uani 1 1 d . . . . .
C8 C 0.3871(2) 0.54429(11) 0.72111(6) 0.0173(2) Uani 1 1 d . . . . .
C9 C 0.5852(2) 0.59384(11) 0.66765(6) 0.0192(2) Uani 1 1 d . . . . .
H9 H 0.690807 0.537505 0.636279 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6263(3) 0.72789(12) 0.66081(6) 0.0218(2) Uani 1 1 d . . . . .
H10 H 0.763343 0.760761 0.625797 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4613(3) 0.81215(11) 0.70658(6) 0.0216(2) Uani 1 1 d . . . . .
H11 H 0.486417 0.902247 0.701588 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2592(3) 0.76379(12) 0.75976(6) 0.0207(2) Uani 1 1 d . . . . .
H12 H 0.148860 0.821614 0.789874 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2213(2) 0.62840(11) 0.76807(6) 0.0185(2) Uani 1 1 d . . . . .
C14 C -0.1092(3) 0.64918(14) 0.87229(7) 0.0284(3) Uani 1 1 d . . . . .
H14A H -0.238069 0.730535 0.850867 0.043 Uiso 1 1 calc R U . . .
H14B H 0.040616 0.674201 0.895325 0.043 Uiso 1 1 calc R U . . .
H14C H -0.224474 0.595395 0.906833 0.043 Uiso 1 1 calc R U . . .
C15 C 0.0118(2) 0.23057(11) 0.61813(6) 0.0175(2) Uani 1 1 d . . . . .
C16 C -0.0224(3) 0.32698(12) 0.55565(6) 0.0203(2) Uani 1 1 d . . . . .
H16 H 0.052044 0.406957 0.550866 0.024 Uiso 1 1 calc R U . . .
C17 C -0.1670(3) 0.30402(12) 0.50065(6) 0.0222(3) Uani 1 1 d . . . . .
H17 H -0.191103 0.369052 0.459433 0.027 Uiso 1 1 calc R U . . .
C18 C -0.2754(3) 0.18408(12) 0.50718(6) 0.0235(3) Uani 1 1 d . . . . .
H18 H -0.370446 0.168263 0.470183 0.028 Uiso 1 1 calc R U . . .
C19 C -0.2417(3) 0.08783(12) 0.56905(7) 0.0238(3) Uani 1 1 d . . . . .
H19 H -0.314782 0.007583 0.573424 0.029 Uiso 1 1 calc R U . . .
C20 C -0.0996(3) 0.11063(12) 0.62444(6) 0.0205(2) Uani 1 1 d . . . . .
H20 H -0.078476 0.045870 0.665822 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7828(3) 0.25179(13) 0.95783(6) 0.0248(3) Uani 1 1 d D U . . .
F1A F 0.9891(9) 0.3291(5) 0.9393(3) 0.0267(9) Uani 0.591(3) 1 d D U P A 1
F2A F 0.9147(13) 0.1392(4) 0.9995(3) 0.0507(18) Uani 0.591(3) 1 d D U P A 1
F3A F 0.5747(11) 0.3194(8) 0.9984(3) 0.056(2) Uani 0.591(3) 1 d D U P A 1
F4A F 1.032(2) 0.2875(14) 0.9484(9) 0.050(4) Uani 0.190(3) 1 d D U P A 2
F5A F 0.755(3) 0.1613(10) 1.0176(5) 0.063(4) Uani 0.190(3) 1 d D U P A 2
F6A F 0.591(3) 0.3666(9) 0.9804(6) 0.034(2) Uani 0.190(3) 1 d D U P A 2
F7A F 0.991(3) 0.1437(12) 0.9849(8) 0.047(3) Uani 0.219(3) 1 d D U P A 3
F8A F 0.582(4) 0.269(2) 1.0128(9) 0.069(5) Uani 0.219(3) 1 d D U P A 3
F9A F 0.918(3) 0.3556(13) 0.9446(8) 0.073(5) Uani 0.219(3) 1 d D U P A 3


_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
O1 C13 1.3580(14) . ?
O1 C14 1.4288(14) . ?
N1 N2 1.3654(12) . ?
N1 C7 1.3848(14) . ?
N1 C8 1.4367(14) . ?
C1 N2 1.3381(14) . ?
C1 N3 1.3399(15) . ?
C1 C15 1.4889(15) . ?
C2 N3 1.3706(15) . ?
C2 C3 1.4073(16) . ?
C2 C7 1.4168(16) . ?
C3 C4 1.3794(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.3982(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.3876(16) . ?
C5 C21 1.4954(16) . ?
C6 C7 1.3965(15) . ?
C6 H6 0.9300 . ?
C8 C9 1.3835(16) . ?
C8 C13 1.4023(16) . ?
C9 C10 1.3905(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.3862(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.3882(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.3964(16) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.3960(16) . ?
C15 C16 1.3975(16) . ?
C16 C17 1.3891(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.3882(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.3879(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.3882(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 F4A 1.258(10) . ?
C21 F9A 1.303(10) . ?
C21 F3A 1.317(5) . ?
C21 F8A 1.328(11) . ?
C21 F1A 1.331(4) . ?
C21 F2A 1.336(4) . ?
C21 F5A 1.339(8) . ?
C21 F7A 1.356(9) . ?
C21 F6A 1.406(9) . ?

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
C13 O1 C14 117.08(9) . . ?
N2 N1 C7 122.55(9) . . ?
N2 N1 C8 114.64(8) . . ?
C7 N1 C8 122.80(9) . . ?
N2 C1 N3 127.81(10) . . ?
N2 C1 C15 114.95(9) . . ?
N3 C1 C15 117.22(10) . . ?
C1 N2 N1 115.75(9) . . ?
N3 C2 C3 119.75(10) . . ?
N3 C2 C7 121.88(10) . . ?
C3 C2 C7 118.36(10) . . ?
C1 N3 C2 115.36(9) . . ?
C4 C3 C2 120.83(11) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.67(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.41(10) . . ?
C6 C5 C21 118.64(10) . . ?
C4 C5 C21 119.75(10) . . ?
C5 C6 C7 118.72(10) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N1 C7 C6 122.60(10) . . ?
N1 C7 C2 116.42(10) . . ?
C6 C7 C2 120.97(10) . . ?
C9 C8 C13 120.89(10) . . ?
C9 C8 N1 119.20(10) . . ?
C13 C8 N1 119.90(10) . . ?
C8 C9 C10 119.99(11) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.50(11) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.85(10) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.06(11) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
O1 C13 C12 124.72(10) . . ?
O1 C13 C8 116.59(10) . . ?
C12 C13 C8 118.68(10) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 119.20(10) . . ?
C20 C15 C1 119.73(10) . . ?
C16 C15 C1 121.07(10) . . ?
C17 C16 C15 120.38(10) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.05(11) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.86(11) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.39(11) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.13(10) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
F9A C21 F8A 107.8(11) . . ?
F3A C21 F1A 105.7(4) . . ?
F3A C21 F2A 107.1(3) . . ?
F1A C21 F2A 105.4(3) . . ?
F4A C21 F5A 112.8(8) . . ?
F9A C21 F7A 105.0(8) . . ?
F8A C21 F7A 103.3(10) . . ?
F4A C21 F6A 102.5(9) . . ?
F5A C21 F6A 98.2(6) . . ?
F4A C21 C5 118.1(8) . . ?
F9A C21 C5 115.2(7) . . ?
F3A C21 C5 111.9(3) . . ?
F8A C21 C5 113.8(11) . . ?
F1A C21 C5 112.9(3) . . ?
F2A C21 C5 113.3(2) . . ?
F5A C21 C5 114.3(5) . . ?
F7A C21 C5 110.8(7) . . ?
F6A C21 C5 107.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C1 N2 N1 -0.61(17) . . . . ?
C15 C1 N2 N1 177.73(9) . . . . ?
C7 N1 N2 C1 4.55(15) . . . . ?
C8 N1 N2 C1 -176.67(9) . . . . ?
N2 C1 N3 C2 -3.20(17) . . . . ?
C15 C1 N3 C2 178.49(9) . . . . ?
C3 C2 N3 C1 -177.09(10) . . . . ?
C7 C2 N3 C1 3.28(16) . . . . ?
N3 C2 C3 C4 -178.65(11) . . . . ?
C7 C2 C3 C4 0.99(18) . . . . ?
C2 C3 C4 C5 -0.42(19) . . . . ?
C3 C4 C5 C6 -1.34(18) . . . . ?
C3 C4 C5 C21 173.50(11) . . . . ?
C4 C5 C6 C7 2.46(18) . . . . ?
C21 C5 C6 C7 -172.43(10) . . . . ?
N2 N1 C7 C6 176.07(10) . . . . ?
C8 N1 C7 C6 -2.60(17) . . . . ?
N2 N1 C7 C2 -4.32(16) . . . . ?
C8 N1 C7 C2 177.00(10) . . . . ?
C5 C6 C7 N1 177.73(10) . . . . ?
C5 C6 C7 C2 -1.86(17) . . . . ?
N3 C2 C7 N1 0.19(16) . . . . ?
C3 C2 C7 N1 -179.44(10) . . . . ?
N3 C2 C7 C6 179.81(10) . . . . ?
C3 C2 C7 C6 0.17(17) . . . . ?
N2 N1 C8 C9 -66.42(13) . . . . ?
C7 N1 C8 C9 112.35(12) . . . . ?
N2 N1 C8 C13 112.13(11) . . . . ?
C7 N1 C8 C13 -69.10(14) . . . . ?
C13 C8 C9 C10 1.27(16) . . . . ?
N1 C8 C9 C10 179.81(9) . . . . ?
C8 C9 C10 C11 -1.84(17) . . . . ?
C9 C10 C11 C12 0.97(17) . . . . ?
C10 C11 C12 C13 0.48(17) . . . . ?
C14 O1 C13 C12 -8.66(16) . . . . ?
C14 O1 C13 C8 171.98(10) . . . . ?
C11 C12 C13 O1 179.61(10) . . . . ?
C11 C12 C13 C8 -1.04(16) . . . . ?
C9 C8 C13 O1 179.57(9) . . . . ?
N1 C8 C13 O1 1.05(15) . . . . ?
C9 C8 C13 C12 0.17(16) . . . . ?
N1 C8 C13 C12 -178.35(9) . . . . ?
N2 C1 C15 C20 -169.38(10) . . . . ?
N3 C1 C15 C20 9.15(16) . . . . ?
N2 C1 C15 C16 10.38(15) . . . . ?
N3 C1 C15 C16 -171.09(10) . . . . ?
C20 C15 C16 C17 0.35(17) . . . . ?
C1 C15 C16 C17 -179.42(10) . . . . ?
C15 C16 C17 C18 -0.75(18) . . . . ?
C16 C17 C18 C19 0.64(18) . . . . ?
C17 C18 C19 C20 -0.13(19) . . . . ?
C18 C19 C20 C15 -0.27(18) . . . . ?
C16 C15 C20 C19 0.16(17) . . . . ?
C1 C15 C20 C19 179.93(10) . . . . ?
C6 C5 C21 F4A -64.6(7) . . . . ?
C4 C5 C21 F4A 120.4(7) . . . . ?
C6 C5 C21 F9A -25.4(7) . . . . ?
C4 C5 C21 F9A 159.6(7) . . . . ?
C6 C5 C21 F3A 75.0(4) . . . . ?
C4 C5 C21 F3A -100.0(4) . . . . ?
C6 C5 C21 F8A 99.8(10) . . . . ?
C4 C5 C21 F8A -75.2(10) . . . . ?
C6 C5 C21 F1A -44.1(3) . . . . ?
C4 C5 C21 F1A 140.9(3) . . . . ?
C6 C5 C21 F2A -163.8(3) . . . . ?
C4 C5 C21 F2A 21.2(3) . . . . ?
C6 C5 C21 F5A 159.0(7) . . . . ?
C4 C5 C21 F5A -16.0(7) . . . . ?
C6 C5 C21 F7A -144.4(6) . . . . ?
C4 C5 C21 F7A 40.7(6) . . . . ?
C6 C5 C21 F6A 50.9(5) . . . . ?
C4 C5 C21 F6A -124.1(5) . . . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_PB_rad_2CF3_manual
_database_code_depnum_ccdc_archive 'CCDC 2169663'
loop_
_audit_author_name
_audit_author_address
'Anna Pietrzak'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2023-07-31 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         'C21 H12 F6 N3'
_chemical_formula_sum            'C21 H12 F6 N3'
_chemical_formula_weight         420.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.9593(2)
_cell_length_b                   9.5462(2)
_cell_length_c                   13.0766(3)
_cell_angle_alpha                87.499(3)
_cell_angle_beta                 78.856(2)
_cell_angle_gamma                66.8720(10)
_cell_volume                     895.92(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.9(4)
_cell_measurement_reflns_used    15659
_cell_measurement_theta_min      3.4000
_cell_measurement_theta_max      78.3840

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             426
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.206
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (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 0.606
_oxdiff_exptl_absorpt_empirical_full_max 2.213
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      99.9(4)
_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, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20833
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.447
_diffrn_reflns_theta_max         79.194
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3585
_reflns_number_gt                3270
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0446P)²+0.3549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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         3585
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
F1 F 0.12262(11) 0.80718(11) 0.82412(7) 0.0435(2) Uani 1 1 d . . . . .
N1 N 0.40929(14) 0.60016(11) 0.68260(8) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.35248(16) 0.48096(13) 0.67911(9) 0.0166(2) Uani 1 1 d . . . . .
F2 F 0.15910(12) 0.81919(11) 0.98043(7) 0.0449(3) Uani 1 1 d . . . . .
N2 N 0.22312(14) 0.59613(11) 0.52711(7) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.38561(16) 0.36506(13) 0.75105(9) 0.0177(2) Uani 1 1 d . . . . .
H2 H 0.449700 0.364238 0.803623 0.021 Uiso 1 1 calc R U . . .
F3 F 0.15966(11) 0.61469(9) 0.91952(7) 0.0341(2) Uani 1 1 d . . . . .
C3 C 0.32134(16) 0.25159(13) 0.74264(9) 0.0174(2) Uani 1 1 d . . . . .
F4 F 0.48288(11) 0.10895(9) 0.87180(6) 0.02936(19) Uani 1 1 d . . . . .
C4 C 0.22905(17) 0.24927(13) 0.66217(9) 0.0189(2) Uani 1 1 d . . . . .
H4 H 0.188988 0.171016 0.656810 0.023 Uiso 1 1 calc R U . . .
F5 F 0.18659(12) 0.17886(10) 0.90084(6) 0.0379(2) Uani 1 1 d . . . . .
C5 C 0.19759(16) 0.36336(13) 0.59077(9) 0.0186(2) Uani 1 1 d . . . . .
H5 H 0.136018 0.361449 0.537545 0.022 Uiso 1 1 calc R U . . .
F6 F 0.35858(12) -0.00002(8) 0.78676(6) 0.0316(2) Uani 1 1 d . . . . .
C6 C 0.25753(16) 0.48236(13) 0.59759(9) 0.0162(2) Uani 1 1 d . . . . .
C7 C 0.28672(16) 0.70395(13) 0.53937(9) 0.0157(2) Uani 1 1 d . . . . .
C8 C 0.25226(15) 0.82936(13) 0.46445(9) 0.0163(2) Uani 1 1 d . . . . .
N009 N 0.38032(14) 0.71287(11) 0.61211(8) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.15747(17) 0.83044(14) 0.38508(10) 0.0207(3) Uani 1 1 d . . . . .
H9 H 0.116129 0.752963 0.379689 0.025 Uiso 1 1 calc R U . . .
C10 C 0.12419(18) 0.94576(15) 0.31409(10) 0.0243(3) Uani 1 1 d . . . . .
H10 H 0.060723 0.945416 0.261447 0.029 Uiso 1 1 calc R U . . .
C11 C 0.18561(18) 1.06195(14) 0.32151(10) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.163159 1.139526 0.274016 0.027 Uiso 1 1 calc R U . . .
C12 C 0.28050(18) 1.06172(14) 0.40004(10) 0.0218(3) Uani 1 1 d . . . . .
H12 H 0.322308 1.139038 0.404918 0.026 Uiso 1 1 calc R U . . .
C13 C 0.31334(17) 0.94644(14) 0.47143(9) 0.0191(2) Uani 1 1 d . . . . .
H13 H 0.376380 0.947310 0.524165 0.023 Uiso 1 1 calc R U . . .
C14 C 0.51318(17) 0.61127(13) 0.75859(9) 0.0168(2) Uani 1 1 d . . . . .
C15 C 0.70425(17) 0.56237(13) 0.72797(9) 0.0194(2) Uani 1 1 d . . . . .
H15 H 0.761645 0.523625 0.660446 0.023 Uiso 1 1 calc R U . . .
C16 C 0.81044(18) 0.57140(14) 0.79872(10) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.938993 0.538118 0.778587 0.026 Uiso 1 1 calc R U . . .
C17 C 0.72425(18) 0.63001(15) 0.89902(10) 0.0227(3) Uani 1 1 d . . . . .
H17 H 0.795227 0.635736 0.946215 0.027 Uiso 1 1 calc R U . . .
C18 C 0.53295(18) 0.68007(14) 0.92930(9) 0.0215(3) Uani 1 1 d . . . . .
H18 H 0.476077 0.719686 0.996686 0.026 Uiso 1 1 calc R U . . .
C19 C 0.42487(17) 0.67158(13) 0.85954(9) 0.0184(2) Uani 1 1 d . . . . .
C20 C 0.21706(18) 0.72887(14) 0.89584(10) 0.0220(3) Uani 1 1 d . . . . .
C21 C 0.33870(18) 0.13450(14) 0.82473(9) 0.0216(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
F1 C20 1.3316(15) . ?
N1 N009 1.3642(14) . ?
N1 C1 1.3849(14) . ?
N1 C14 1.4415(14) . ?
C1 C2 1.3981(16) . ?
C1 C6 1.4177(16) . ?
F2 C20 1.3241(15) . ?
N2 C7 1.3403(15) . ?
N2 C6 1.3713(15) . ?
C2 C3 1.3836(16) . ?
C2 H2 0.9300 . ?
F3 C20 1.3416(14) . ?
C3 C4 1.4004(16) . ?
C3 C21 1.5007(16) . ?
F4 C21 1.3399(14) . ?
C4 C5 1.3814(17) . ?
C4 H4 0.9300 . ?
F5 C21 1.3431(15) . ?
C5 C6 1.4060(16) . ?
C5 H5 0.9300 . ?
F6 C21 1.3365(14) . ?
C7 N009 1.3409(15) . ?
C7 C8 1.4872(16) . ?
C8 C9 1.3937(16) . ?
C8 C13 1.3953(16) . ?
C9 C10 1.3859(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.3902(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.3867(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.3891(17) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.3836(17) . ?
C14 C19 1.3992(17) . ?
C15 C16 1.3944(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.3852(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.3840(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.3940(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.5062(17) . ?

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
N009 N1 C1 123.39(9) . . ?
N009 N1 C14 114.07(9) . . ?
C1 N1 C14 122.47(9) . . ?
N1 C1 C2 122.72(10) . . ?
N1 C1 C6 116.09(10) . . ?
C2 C1 C6 121.20(10) . . ?
C7 N2 C6 115.95(10) . . ?
C3 C2 C1 118.82(10) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.14(11) . . ?
C2 C3 C21 119.85(10) . . ?
C4 C3 C21 118.88(10) . . ?
C5 C4 C3 119.91(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.80(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N2 C6 C5 120.24(10) . . ?
N2 C6 C1 121.65(10) . . ?
C5 C6 C1 118.11(10) . . ?
N2 C7 N009 127.53(11) . . ?
N2 C7 C8 117.60(10) . . ?
N009 C7 C8 114.87(10) . . ?
C9 C8 C13 118.93(11) . . ?
C9 C8 C7 119.59(10) . . ?
C13 C8 C7 121.48(10) . . ?
C7 N009 N1 115.37(9) . . ?
C10 C9 C8 120.68(11) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.04(11) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.73(11) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.26(11) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.36(11) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 120.69(10) . . ?
C15 C14 N1 117.72(10) . . ?
C19 C14 N1 121.58(11) . . ?
C14 C15 C16 119.75(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.93(12) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.27(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.50(11) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 118.86(11) . . ?
C18 C19 C20 118.52(11) . . ?
C14 C19 C20 122.62(10) . . ?
F2 C20 F1 106.89(11) . . ?
F2 C20 F3 106.68(10) . . ?
F1 C20 F3 105.64(10) . . ?
F2 C20 C19 112.05(10) . . ?
F1 C20 C19 113.00(10) . . ?
F3 C20 C19 112.10(10) . . ?
F6 C21 F4 107.06(10) . . ?
F6 C21 F5 106.53(10) . . ?
F4 C21 F5 105.99(10) . . ?
F6 C21 C3 112.54(10) . . ?
F4 C21 C3 113.07(10) . . ?
F5 C21 C3 111.20(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N009 N1 C1 C2 179.04(11) . . . . ?
C14 N1 C1 C2 2.29(18) . . . . ?
N009 N1 C1 C6 -0.95(17) . . . . ?
C14 N1 C1 C6 -177.70(10) . . . . ?
N1 C1 C2 C3 179.01(11) . . . . ?
C6 C1 C2 C3 -1.00(17) . . . . ?
C1 C2 C3 C4 1.73(18) . . . . ?
C1 C2 C3 C21 -174.11(11) . . . . ?
C2 C3 C4 C5 -1.32(18) . . . . ?
C21 C3 C4 C5 174.56(11) . . . . ?
C3 C4 C5 C6 0.13(18) . . . . ?
C7 N2 C6 C5 -179.52(10) . . . . ?
C7 N2 C6 C1 0.84(16) . . . . ?
C4 C5 C6 N2 -179.07(11) . . . . ?
C4 C5 C6 C1 0.58(17) . . . . ?
N1 C1 C6 N2 -0.51(16) . . . . ?
C2 C1 C6 N2 179.50(11) . . . . ?
N1 C1 C6 C5 179.85(10) . . . . ?
C2 C1 C6 C5 -0.15(17) . . . . ?
C6 N2 C7 N009 0.27(18) . . . . ?
C6 N2 C7 C8 179.98(9) . . . . ?
N2 C7 C8 C9 -0.29(16) . . . . ?
N009 C7 C8 C9 179.45(11) . . . . ?
N2 C7 C8 C13 179.93(11) . . . . ?
N009 C7 C8 C13 -0.32(16) . . . . ?
N2 C7 N009 N1 -1.61(18) . . . . ?
C8 C7 N009 N1 178.67(9) . . . . ?
C1 N1 N009 C7 1.92(16) . . . . ?
C14 N1 N009 C7 178.92(10) . . . . ?
C13 C8 C9 C10 0.00(18) . . . . ?
C7 C8 C9 C10 -179.78(11) . . . . ?
C8 C9 C10 C11 0.0(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 -0.35(19) . . . . ?
C11 C12 C13 C8 0.40(19) . . . . ?
C9 C8 C13 C12 -0.22(18) . . . . ?
C7 C8 C13 C12 179.55(11) . . . . ?
N009 N1 C14 C15 -78.42(13) . . . . ?
C1 N1 C14 C15 98.60(13) . . . . ?
N009 N1 C14 C19 100.54(13) . . . . ?
C1 N1 C14 C19 -82.44(15) . . . . ?
C19 C14 C15 C16 0.81(17) . . . . ?
N1 C14 C15 C16 179.79(10) . . . . ?
C14 C15 C16 C17 -0.37(18) . . . . ?
C15 C16 C17 C18 -0.17(19) . . . . ?
C16 C17 C18 C19 0.28(19) . . . . ?
C17 C18 C19 C14 0.15(17) . . . . ?
C17 C18 C19 C20 -179.43(11) . . . . ?
C15 C14 C19 C18 -0.70(17) . . . . ?
N1 C14 C19 C18 -179.64(10) . . . . ?
C15 C14 C19 C20 178.86(11) . . . . ?
N1 C14 C19 C20 -0.07(17) . . . . ?
C18 C19 C20 F2 17.90(16) . . . . ?
C14 C19 C20 F2 -161.67(11) . . . . ?
C18 C19 C20 F1 138.73(12) . . . . ?
C14 C19 C20 F1 -40.84(16) . . . . ?
C18 C19 C20 F3 -102.02(13) . . . . ?
C14 C19 C20 F3 78.41(14) . . . . ?
C2 C3 C21 F6 -149.61(11) . . . . ?
C4 C3 C21 F6 34.45(15) . . . . ?
C2 C3 C21 F4 -28.15(16) . . . . ?
C4 C3 C21 F4 155.91(11) . . . . ?
C2 C3 C21 F5 90.95(13) . . . . ?
C4 C3 C21 F5 -84.98(13) . . . . ?

_refine_diff_density_max         0.292
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.041

