 
data_C
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C4 H9 F N, Br3 Mn'
_chemical_formula_sum
 'C4 H9 Br3 F Mn N' 
_chemical_formula_weight          384.76

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            20
_space_group_name_H-M_alt         'C 2 2 21'
_space_group_name_Hall            'C 2c 2'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-x, y, -z+1/2'
 'x, -y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    7.9069(5)
_cell_length_b                    18.0192(12)
_cell_length_c                    6.7589(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      962.98(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1434
_cell_measurement_theta_min       2.8260
_cell_measurement_theta_max       30.8970
 
_exptl_crystal_description        Prism
_exptl_crystal_colour             Red
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.654          
_exptl_crystal_F_000              716
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.210
_exptl_crystal_size_mid           0.200
_exptl_crystal_size_min           0.200
_exptl_absorpt_coefficient_mu     13.767
_shelx_estimated_absorpt_T_min    0.160
_shelx_estimated_absorpt_T_max    0.169
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.064
_exptl_absorpt_correction_T_max   0.078
_exptl_absorpt_process_details    'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Rotating-anode X-ray tube'
_diffrn_measurement_device_type   'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method        'four-circle diffractometer'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             2627
_diffrn_reflns_av_unetI/netI      0.0541
_diffrn_reflns_av_R_equivalents   0.0476
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          2.813
_diffrn_reflns_theta_max          31.517
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.823
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.823
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.815
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              1434
_reflns_number_gt                 929
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.705
_reflns_Friedel_fraction_max      0.805
_reflns_Friedel_fraction_full     1.000
 
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution     'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.24(10)
_chemical_absolute_configuration  rm
_refine_ls_number_reflns          1434
_refine_ls_number_parameters      74
_refine_ls_number_restraints      50
_refine_ls_R_factor_all           0.0588
_refine_ls_R_factor_gt            0.0401
_refine_ls_wR_factor_ref          0.1049
_refine_ls_wR_factor_gt           0.0987
_refine_ls_goodness_of_fit_ref    1.001
_refine_ls_restrained_S_all       1.007
_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
Mn1 Mn 0.5003(6) 0.5000 0.0000 0.0326(3) Uani 1 2 d S T P . .
Br1 Br 0.5000 0.38214(5) 0.2500 0.0436(3) Uani 1 2 d S T P . .
Br2 Br 0.26566(8) 0.55566(4) 0.2500(3) 0.0423(3) Uani 1 1 d . . . . .
F1 F 0.166(2) 0.754(2) 0.782(5) 0.115(8) Uani 0.25 1 d D U P . .
F1' F 0.190(4) 0.743(3) 0.845(5) 0.115(8) Uani 0.25 1 d D U P . .
N1 N 0.008(6) 0.6159(12) 0.650(5) 0.047(6) Uani 0.5 1 d D U P . .
H1C H 0.1173 0.6016 0.6230 0.056 Uiso 0.5 1 d R U P . .
H1D H -0.0651 0.5834 0.5878 0.056 Uiso 0.5 1 d R U P . .
C1 C 0.026(3) 0.6939(12) 0.572(3) 0.057(8) Uani 0.5 1 d D U P . .
H1A H -0.0664 0.7007 0.4807 0.068 Uiso 0.5 1 d R U P . .
H1B H 0.1283 0.7084 0.5066 0.068 Uiso 0.5 1 d R U P . .
C2 C 0.0000 0.7411(10) 0.7500 0.127(7) Uani 1 2 d DS TU P . .
H2A H -0.0891 0.7772 0.7564 0.152 Uiso 0.5 1 d R U P . .
C3 C 0.067(4) 0.7024(19) 0.925(5) 0.117(16) Uani 0.5 1 d D U P . .
H3A H 0.0043 0.7151 1.0415 0.140 Uiso 0.5 1 d R U P . .
H3B H 0.1863 0.7074 0.9484 0.140 Uiso 0.5 1 d R U P . .
C4 C -0.032(6) 0.6334(18) 0.868(6) 0.078(14) Uani 0.5 1 d D U P . .
H4A H 0.0165 0.5931 0.9413 0.094 Uiso 0.5 1 d R U P . .
H4B H -0.1504 0.6369 0.8956 0.094 Uiso 0.5 1 d R U P . .
 
 
_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
Mn1 Br2 2.699(4) 3_655 ?
Mn1 Br2 2.699(4) 2_664 ?
Mn1 Br2 2.702(4) . ?
Mn1 Br2 2.702(4) 4_565 ?
Mn1 Br1 2.7139(7) . ?
Mn1 Br1 2.7139(7) 2_664 ?
Br1 Mn1 2.7139(7) 2_665 ?
Br2 Mn1 2.699(4) 2_665 ?
F1 F1' 0.5000(14) . ?
F1 C2 1.347(13) . ?
F1 C3 1.55(4) . ?
F1' C3 1.337(13) . ?
F1' C2 1.64(3) . ?
N1 C4 0.39(5) 3_556 ?
N1 N1 1.35(6) 3_556 ?
N1 C1 1.511(19) . ?
N1 C4 1.534(19) . ?
N1 C3 1.74(5) 3_556 ?
C1 C3 0.75(4) 3_556 ?
C1 C4 1.17(4) 3_556 ?
C1 C2 1.49(2) . ?
C2 F1 1.347(13) 3_556 ?
C2 C3 1.47(2) 3_556 ?
C2 C3 1.47(2) . ?
C2 C1 1.49(2) 3_556 ?
C2 F1' 1.64(3) 3_556 ?
C3 C1 0.75(4) 3_556 ?
C3 C4 1.52(2) . ?
C3 N1 1.74(5) 3_556 ?
C4 N1 0.39(5) 3_556 ?
C4 C1 1.17(4) 3_556 ?
C4 C4 1.67(8) 3_556 ?
 
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
Br2 Mn1 Br2 93.44(16) 3_655 2_664 ?
Br2 Mn1 Br2 86.64(2) 3_655 . ?
Br2 Mn1 Br2 179.93(16) 2_664 . ?
Br2 Mn1 Br2 179.93(16) 3_655 4_565 ?
Br2 Mn1 Br2 86.64(2) 2_664 4_565 ?
Br2 Mn1 Br2 93.29(16) . 4_565 ?
Br2 Mn1 Br1 84.35(7) 3_655 . ?
Br2 Mn1 Br1 95.72(8) 2_664 . ?
Br2 Mn1 Br1 84.29(7) . . ?
Br2 Mn1 Br1 95.64(8) 4_565 . ?
Br2 Mn1 Br1 95.72(8) 3_655 2_664 ?
Br2 Mn1 Br1 84.35(7) 2_664 2_664 ?
Br2 Mn1 Br1 95.64(8) . 2_664 ?
Br2 Mn1 Br1 84.29(7) 4_565 2_664 ?
Br1 Mn1 Br1 179.9(2) . 2_664 ?
Mn1 Br1 Mn1 77.02(2) 2_665 . ?
Mn1 Br2 Mn1 77.459(17) 2_665 . ?
F1' F1 C2 117(5) . . ?
F1' F1 C3 57(4) . . ?
C2 F1 C3 60.7(13) . . ?
F1 F1' C3 105(5) . . ?
F1 F1' C2 47(4) . . ?
C3 F1' C2 58.3(15) . . ?
C4 N1 N1 111(10) 3_556 3_556 ?
C4 N1 C1 24(10) 3_556 . ?
N1 N1 C1 111.1(16) 3_556 . ?
C4 N1 C4 103(10) 3_556 . ?
N1 N1 C4 14(2) 3_556 . ?
C1 N1 C4 99(3) . . ?
C4 N1 C3 49(10) 3_556 3_556 ?
N1 N1 C3 105(2) 3_556 3_556 ?
C1 N1 C3 25.3(16) . 3_556 ?
C4 N1 C3 91(2) . 3_556 ?
C3 C1 C4 103(4) 3_556 3_556 ?
C3 C1 C2 74(3) 3_556 . ?
C4 C1 C2 105(2) 3_556 . ?
C3 C1 N1 95(5) 3_556 . ?
C4 C1 N1 8(4) 3_556 . ?
C2 C1 N1 103.5(19) . . ?
F1 C2 F1 161(4) 3_556 . ?
F1 C2 C3 66.3(16) 3_556 3_556 ?
F1 C2 C3 124(2) . 3_556 ?
F1 C2 C3 124(2) 3_556 . ?
F1 C2 C3 66.3(16) . . ?
C3 C2 C3 123(3) 3_556 . ?
F1 C2 C1 95.5(15) 3_556 . ?
F1 C2 C1 95(2) . . ?
C3 C2 C1 29.3(16) 3_556 . ?
C3 C2 C1 109.3(18) . . ?
F1 C2 C1 95(2) 3_556 3_556 ?
F1 C2 C1 95.5(15) . 3_556 ?
C3 C2 C1 109.3(18) 3_556 3_556 ?
C3 C2 C1 29.3(16) . 3_556 ?
C1 C2 C1 110.3(19) . 3_556 ?
F1 C2 F1' 15.8(10) 3_556 3_556 ?
F1 C2 F1' 163(2) . 3_556 ?
C3 C2 F1' 50.6(7) 3_556 3_556 ?
C3 C2 F1' 131(2) . 3_556 ?
C1 C2 F1' 79.8(14) . 3_556 ?
C1 C2 F1' 102(2) 3_556 3_556 ?
F1 C2 F1' 163(2) 3_556 . ?
F1 C2 F1' 15.8(10) . . ?
C3 C2 F1' 131(2) 3_556 . ?
C3 C2 F1' 50.6(7) . . ?
C1 C2 F1' 102(2) . . ?
C1 C2 F1' 79.8(14) 3_556 . ?
F1' C2 F1' 177(3) 3_556 . ?
C1 C3 F1' 147(4) 3_556 . ?
C1 C3 C2 77(3) 3_556 . ?
F1' C3 C2 71.1(17) . . ?
C1 C3 C4 49(4) 3_556 . ?
F1' C3 C4 136(4) . . ?
C2 C3 C4 90(2) . . ?
C1 C3 F1 129(3) 3_556 . ?
F1' C3 F1 18.2(9) . . ?
C2 C3 F1 53.0(10) . . ?
C4 C3 F1 126(3) . . ?
C1 C3 N1 60(4) 3_556 3_556 ?
F1' C3 N1 129(4) . 3_556 ?
C2 C3 N1 94(3) . 3_556 ?
C4 C3 N1 11(3) . 3_556 ?
F1 C3 N1 122(3) . 3_556 ?
N1 C4 C1 148(10) 3_556 3_556 ?
N1 C4 C3 120(10) 3_556 . ?
C1 C4 C3 29(2) 3_556 . ?
N1 C4 N1 55(10) 3_556 . ?
C1 C4 N1 121(3) 3_556 . ?
C3 C4 N1 108(3) . . ?
N1 C4 C4 64(10) 3_556 3_556 ?
C1 C4 C4 109(2) 3_556 3_556 ?
C3 C4 C4 95(3) . 3_556 ?
N1 C4 C4 13(2) . 3_556 ?
 
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
C2 F1 F1' C3 7(13) . . . . ?
C3 F1 F1' C2 -7(13) . . . . ?
C4 N1 C1 C3 -175(24) 3_556 . . 3_556 ?
N1 N1 C1 C3 -81(6) 3_556 . . 3_556 ?
C4 N1 C1 C3 -73(4) . . . 3_556 ?
N1 N1 C1 C4 94(25) 3_556 . . 3_556 ?
C4 N1 C1 C4 102(23) . . . 3_556 ?
C3 N1 C1 C4 175(24) 3_556 . . 3_556 ?
C4 N1 C1 C2 -100(23) 3_556 . . . ?
N1 N1 C1 C2 -6(6) 3_556 . . . ?
C4 N1 C1 C2 2(3) . . . . ?
C3 N1 C1 C2 75(3) 3_556 . . . ?
F1' F1 C2 F1 120(14) . . . 3_556 ?
C3 F1 C2 F1 127(2) . . . 3_556 ?
F1' F1 C2 C3 -122(13) . . . 3_556 ?
C3 F1 C2 C3 -115(4) . . . 3_556 ?
F1' F1 C2 C3 -7(13) . . . . ?
F1' F1 C2 C1 -115(14) . . . . ?
C3 F1 C2 C1 -109(2) . . . . ?
F1' F1 C2 C1 -4(14) . . . 3_556 ?
C3 F1 C2 C1 2(3) . . . 3_556 ?
F1' F1 C2 F1' 172(10) . . . 3_556 ?
C3 F1 C2 F1' 179(7) . . . 3_556 ?
C3 F1 C2 F1' 7(13) . . . . ?
C3 C1 C2 F1 -4(5) 3_556 . . 3_556 ?
C4 C1 C2 F1 -104(4) 3_556 . . 3_556 ?
N1 C1 C2 F1 -96(3) . . . 3_556 ?
C3 C1 C2 F1 -169(5) 3_556 . . . ?
C4 C1 C2 F1 92(4) 3_556 . . . ?
N1 C1 C2 F1 100(3) . . . . ?
C4 C1 C2 C3 -99(5) 3_556 . . 3_556 ?
N1 C1 C2 C3 -91(5) . . . 3_556 ?
C3 C1 C2 C3 124(5) 3_556 . . . ?
C4 C1 C2 C3 25(4) 3_556 . . . ?
N1 C1 C2 C3 33(3) . . . . ?
C3 C1 C2 C1 93(4) 3_556 . . 3_556 ?
C4 C1 C2 C1 -6(3) 3_556 . . 3_556 ?
N1 C1 C2 C1 2.0(19) . . . 3_556 ?
C3 C1 C2 F1' -6(5) 3_556 . . 3_556 ?
C4 C1 C2 F1' -105(4) 3_556 . . 3_556 ?
N1 C1 C2 F1' -97(3) . . . 3_556 ?
C3 C1 C2 F1' 177(5) 3_556 . . . ?
C4 C1 C2 F1' 77(4) 3_556 . . . ?
N1 C1 C2 F1' 85(3) . . . . ?
F1 F1' C2 F1 -109(20) . . . 3_556 ?
C3 F1' C2 F1 78(7) . . . 3_556 ?
C3 F1' C2 F1 -172(15) . . . . ?
F1 F1' C2 C3 69(14) . . . 3_556 ?
C3 F1' C2 C3 -103(5) . . . 3_556 ?
F1 F1' C2 C3 172(15) . . . . ?
F1 F1' C2 C1 67(14) . . . . ?
C3 F1' C2 C1 -105(3) . . . . ?
F1 F1' C2 C1 176(14) . . . 3_556 ?
C3 F1' C2 C1 4(3) . . . 3_556 ?
F1 F1' C3 C1 -19(20) . . . 3_556 ?
C2 F1' C3 C1 -13(11) . . . 3_556 ?
F1 F1' C3 C2 -6(12) . . . . ?
F1 F1' C3 C4 63(14) . . . . ?
C2 F1' C3 C4 69(4) . . . . ?
C2 F1' C3 F1 6(12) . . . . ?
F1 F1' C3 N1 74(13) . . . 3_556 ?
C2 F1' C3 N1 80(3) . . . 3_556 ?
F1 C2 C3 C1 14(6) 3_556 . . 3_556 ?
F1 C2 C3 C1 175(5) . . . 3_556 ?
C3 C2 C3 C1 -69(4) 3_556 . . 3_556 ?
C1 C2 C3 C1 -97(5) . . . 3_556 ?
F1' C2 C3 C1 -4(6) 3_556 . . 3_556 ?
F1' C2 C3 C1 173(6) . . . 3_556 ?
F1 C2 C3 F1' -159(2) 3_556 . . . ?
F1 C2 C3 F1' 2(5) . . . . ?
C3 C2 C3 F1' 119(3) 3_556 . . . ?
C1 C2 C3 F1' 90(3) . . . . ?
C1 C2 C3 F1' -173(6) 3_556 . . . ?
F1' C2 C3 F1' -177(4) 3_556 . . . ?
F1 C2 C3 C4 61(4) 3_556 . . . ?
F1 C2 C3 C4 -138(4) . . . . ?
C3 C2 C3 C4 -21(2) 3_556 . . . ?
C1 C2 C3 C4 -50(3) . . . . ?
C1 C2 C3 C4 47(3) 3_556 . . . ?
F1' C2 C3 C4 43(4) 3_556 . . . ?
F1' C2 C3 C4 -140(4) . . . . ?
F1 C2 C3 F1 -162(4) 3_556 . . . ?
C3 C2 C3 F1 116(3) 3_556 . . . ?
C1 C2 C3 F1 87(3) . . . . ?
C1 C2 C3 F1 -175(5) 3_556 . . . ?
F1' C2 C3 F1 -179(3) 3_556 . . . ?
F1' C2 C3 F1 -2(5) . . . . ?
F1 C2 C3 N1 71(3) 3_556 . . 3_556 ?
F1 C2 C3 N1 -127(3) . . . 3_556 ?
C3 C2 C3 N1 -11.0(14) 3_556 . . 3_556 ?
C1 C2 C3 N1 -40(2) . . . 3_556 ?
C1 C2 C3 N1 58(4) 3_556 . . 3_556 ?
F1' C2 C3 N1 53(3) 3_556 . . 3_556 ?
F1' C2 C3 N1 -130(4) . . . 3_556 ?
F1' F1 C3 C1 167(14) . . . 3_556 ?
C2 F1 C3 C1 -6(7) . . . 3_556 ?
C2 F1 C3 F1' -173(14) . . . . ?
F1' F1 C3 C2 173(14) . . . . ?
F1' F1 C3 C4 -130(13) . . . . ?
C2 F1 C3 C4 57(4) . . . . ?
F1' F1 C3 N1 -118(12) . . . 3_556 ?
C2 F1 C3 N1 69(3) . . . 3_556 ?
C1 C3 C4 N1 -177(15) 3_556 . . 3_556 ?
F1' C3 C4 N1 49(15) . . . 3_556 ?
C2 C3 C4 N1 111(13) . . . 3_556 ?
F1 C3 C4 N1 69(14) . . . 3_556 ?
F1' C3 C4 C1 -134(5) . . . 3_556 ?
C2 C3 C4 C1 -72(3) . . . 3_556 ?
F1 C3 C4 C1 -114(4) . . . 3_556 ?
N1 C3 C4 C1 177(15) 3_556 . . 3_556 ?
C1 C3 C4 N1 123(4) 3_556 . . . ?
F1' C3 C4 N1 -11(6) . . . . ?
C2 C3 C4 N1 51(3) . . . . ?
F1 C3 C4 N1 9(5) . . . . ?
N1 C3 C4 N1 -60(12) 3_556 . . . ?
C1 C3 C4 C4 121(5) 3_556 . . 3_556 ?
F1' C3 C4 C4 -13(6) . . . 3_556 ?
C2 C3 C4 C4 49(4) . . . 3_556 ?
F1 C3 C4 C4 7(6) . . . 3_556 ?
N1 C3 C4 C4 -62(12) 3_556 . . 3_556 ?
C4 N1 C4 N1 -125(26) 3_556 . . 3_556 ?
C1 N1 C4 N1 -149(15) . . . 3_556 ?
C3 N1 C4 N1 -173(15) 3_556 . . 3_556 ?
C4 N1 C4 C1 17(10) 3_556 . . 3_556 ?
N1 N1 C4 C1 142(16) 3_556 . . 3_556 ?
C1 N1 C4 C1 -7(5) . . . 3_556 ?
C3 N1 C4 C1 -31(4) 3_556 . . 3_556 ?
C4 N1 C4 C3 -11(11) 3_556 . . . ?
N1 N1 C4 C3 114(15) 3_556 . . . ?
C1 N1 C4 C3 -35(3) . . . . ?
C3 N1 C4 C3 -59(3) 3_556 . . . ?
N1 N1 C4 C4 125(26) 3_556 . . 3_556 ?
C1 N1 C4 C4 -24(11) . . . 3_556 ?
C3 N1 C4 C4 -48(11) 3_556 . . 3_556 ?
 
_refine_diff_density_max    0.796
_refine_diff_density_min   -0.715
_refine_diff_density_rms    0.154



