#------------------------------------------------------------------------------
#$Date: 2023-03-09 01:54:50 +0200 (Thu, 09 Mar 2023) $
#$Revision: 281754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712544.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712544
loop_
_publ_author_name
'Pankov, Roman O.'
'Prima, Darya O.'
'Kostyukovich, Alexander Yu'
'Minyaev, Mikhail E.'
'Ananikov, Valentine P.'
_publ_section_title
;
 Synthesis and a combined experimental/theoretical structural study of a
 comprehensive set of Pd/NHC complexes with o-, m-, and
 p-halogen-substituted aryl groups (X = F, Cl, Br, CF₃).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03665g
_journal_year                    2023
_chemical_formula_moiety         'C22 H15 Cl2 F6 N3 Pd'
_chemical_formula_sum            'C22 H15 Cl2 F6 N3 Pd'
_chemical_formula_weight         612.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-10-07 deposited with the CCDC.	2023-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.962(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9530(3)
_cell_length_b                   14.9603(5)
_cell_length_c                   22.6625(8)
_cell_measurement_reflns_used    3989
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      35.1060
_cell_measurement_theta_min      3.2290
_cell_volume                     2344.58(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  51.00   0.60   55.00    --   17.96-104.00 -45.00   90
  2  ω     39.00  87.60   0.60   55.00    --   17.96-178.00 120.00   81
  3  ω      4.00  89.20   0.60   55.00    --   17.96  57.00   0.00  142
  4  ω      4.00  89.20   0.60   55.00    --   17.96  57.00 120.00  142
  5  ω     -4.00  89.00   0.60   55.00    --   17.96  77.00 150.00  155
  6  ω     42.00  90.00   0.60   55.00    --   17.96 178.00-120.00   80
  7  ω    -28.00  56.00   0.60   55.00    --  -17.65  19.00  90.00  140
  8  ω    -23.00  28.00   0.60   55.00    --   17.96 -99.00   0.00   85
  9  ω    -23.00  49.00   0.60   55.00    --   17.96 -99.00-150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0196334000
_diffrn_orient_matrix_UB_12      0.0455063000
_diffrn_orient_matrix_UB_13      0.0058093000
_diffrn_orient_matrix_UB_21      -0.0533458000
_diffrn_orient_matrix_UB_22      0.0037128000
_diffrn_orient_matrix_UB_23      -0.0283176000
_diffrn_orient_matrix_UB_31      -0.0853616000
_diffrn_orient_matrix_UB_32      -0.0127895000
_diffrn_orient_matrix_UB_33      0.0124388000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.755
_diffrn_reflns_theta_min         2.723
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.403
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         9367
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0832P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6894
_reflns_number_total             9367
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.9948° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.32 -0.00 0.95] (direct)
;
_cod_data_source_file            d2dt03665g2.cif
_cod_data_source_block           3l
_cod_database_code               7712544
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     PRO-4CF3
_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.
;
_shelx_estimated_absorpt_t_max   0.970
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8997(4)
 0.1003(4)
2. Restrained distances
 C9-F1 \\sim C9-F1A \\sim C9-F1B \\sim C9-F2 \\sim C9-F2A \\sim C9-F2B \\sim
C9-F3 \\sim C9-F3A \\sim C9-F3B
 with sigma of 0.003
 F1-F2 \\sim F2-F3 \\sim F1-F3 \\sim F1A-F2A \\sim F2A-F3A \\sim F1A-F3A \\sim
F1B-F2B \\sim F2B-F3B \\sim F1B-
 F3B
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F1) = Uanis(F1A) = Uanis(F1B)
Uanis(F2) = Uanis(F2A) = Uanis(F2B)
Uanis(F3) = Uanis(F3A) = Uanis(F3B)
4. Others
 1*[Sof(F1)+Sof(F2)+Sof(F3)]+1*[Sof(F1A)+Sof(F2A)+Sof(F3A)]+1*[Sof(F1B)+
 Sof(F2B)+Sof(F3B)]=1 with esd of 0.0001
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.644
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
Pd1 Pd 0.750000 0.24858(2) 0.500000 0.01162(7) Uani 1 2 d S T P . .
Cl1 Cl 0.47146(8) 0.24347(3) 0.43464(3) 0.01755(11) Uani 1 1 d . . . . .
C1 C 0.750000 0.11839(17) 0.500000 0.0120(4) Uani 1 2 d S T P . .
N1 N 0.7904(2) 0.06301(11) 0.45550(7) 0.0124(3) Uani 1 1 d . . . . .
C2 C 0.7763(3) -0.02623(12) 0.47215(9) 0.0142(3) Uani 1 1 d . . . . .
H2 H 0.799(4) -0.071(2) 0.4471(13) 0.022(7) Uiso 1 1 d . . . . .
C3 C 0.8393(3) 0.09149(12) 0.39863(8) 0.0138(3) Uani 1 1 d . . . . .
C4 C 0.7570(3) 0.04605(14) 0.34870(9) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.673(4) 0.0007(17) 0.3519(11) 0.010(6) Uiso 1 1 d . . . . .
C5 C 0.8039(3) 0.07208(15) 0.29292(9) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.751(5) 0.045(3) 0.2606(16) 0.037(11) Uiso 1 1 d . . . . .
C6 C 0.9307(3) 0.14233(14) 0.28776(9) 0.0191(4) Uani 1 1 d . . . . .
C7 C 1.0155(3) 0.18676(13) 0.33808(9) 0.0180(4) Uani 1 1 d . . . . .
H7 H 1.102(6) 0.233(2) 0.3326(17) 0.034(10) Uiso 1 1 d . . . . .
C8 C 0.9690(3) 0.16140(13) 0.39403(8) 0.0151(3) Uani 1 1 d . . . . .
H8 H 1.033(4) 0.1904(17) 0.4295(11) 0.011(6) Uiso 1 1 d . . . . .
C9 C 0.9801(3) 0.16878(13) 0.22723(9) 0.0261(4) Uani 1 1 d D . . . .
F1 F 0.8267(5) 0.1586(3) 0.18609(16) 0.0331(9) Uani 0.720(4) 1 d D U P A 1
F2 F 1.1287(4) 0.1219(3) 0.20940(17) 0.0365(11) Uani 0.720(4) 1 d D U P A 1
F3 F 1.0331(5) 0.25506(12) 0.22460(16) 0.0278(9) Uani 0.720(4) 1 d D . P A 1
F1A F 0.866(2) 0.1292(10) 0.1832(6) 0.0331(9) Uani 0.140(4) 1 d D . P A 2
F2A F 1.1553(18) 0.1343(18) 0.2203(12) 0.0365(11) Uani 0.140(4) 1 d D . P A 2
F3A F 0.983(3) 0.2577(4) 0.2188(13) 0.0278(9) Uani 0.140(4) 1 d D . P A 2
F1B F 0.817(3) 0.1797(17) 0.1903(12) 0.0331(9) Uani 0.140(4) 1 d D . P A 3
F2B F 1.077(2) 0.1021(9) 0.2033(9) 0.0365(11) Uani 0.140(4) 1 d D . P A 3
F3B F 1.082(2) 0.2450(7) 0.2273(13) 0.0278(9) Uani 0.140(4) 1 d D . P A 3
N2 N 0.750000 0.38732(15) 0.500000 0.0152(4) Uani 1 2 d S T P . .
C10 C 0.7698(3) 0.43284(14) 0.45011(10) 0.0198(4) Uani 1 1 d . . . . .
H10 H 0.780(5) 0.394(2) 0.4170(13) 0.022(7) Uiso 1 1 d . . . . .
C11 C 0.7735(4) 0.52567(15) 0.44863(11) 0.0238(4) Uani 1 1 d . . . . .
H11 H 0.791(5) 0.552(2) 0.4140(14) 0.028(8) Uiso 1 1 d . . . . .
C12 C 0.750000 0.57329(19) 0.500000 0.0247(6) Uani 1 2 d S T P . .
H12 H 0.750000 0.638(3) 0.500000 0.028(11) Uiso 1 2 d S . P . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 5 2 0.0078
0 -5 -2 0.0198
0 5 -2 0.0127
0 -5 2 0.0230
4 -3 -5 0.0659
-4 1 5 0.0986
0 -1 5 0.0179
0 0 -1 0.0222
0 -3 -5 0.0171
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
Cl1 Pd1 Cl1 176.21(2) . 2_656 ?
C1 Pd1 Cl1 88.106(12) . . ?
C1 Pd1 Cl1 88.106(11) . 2_656 ?
C1 Pd1 N2 180.0 . . ?
N2 Pd1 Cl1 91.894(11) . . ?
N2 Pd1 Cl1 91.894(12) . 2_656 ?
N1 C1 Pd1 127.63(11) 2_656 . ?
N1 C1 Pd1 127.63(11) . . ?
N1 C1 N1 104.7(2) . 2_656 ?
C1 N1 C2 110.98(16) . . ?
C1 N1 C3 125.05(16) . . ?
C2 N1 C3 123.97(16) . . ?
N1 C2 H2 121(2) . . ?
C2 C2 N1 106.65(10) 2_656 . ?
C2 C2 H2 132(2) 2_656 . ?
C4 C3 N1 118.10(17) . . ?
C4 C3 C8 121.40(18) . . ?
C8 C3 N1 120.48(16) . . ?
C3 C4 H4 121.0(16) . . ?
C3 C4 C5 119.10(19) . . ?
C5 C4 H4 119.9(15) . . ?
C4 C5 H5 121(2) . . ?
C6 C5 C4 119.99(19) . . ?
C6 C5 H5 119(2) . . ?
C5 C6 C7 120.72(18) . . ?
C5 C6 C9 119.04(18) . . ?
C7 C6 C9 120.22(19) . . ?
C6 C7 H7 118(2) . . ?
C8 C7 C6 119.68(19) . . ?
C8 C7 H7 123(2) . . ?
C3 C8 C7 119.10(18) . . ?
C3 C8 H8 121.1(15) . . ?
C7 C8 H8 119.7(15) . . ?
F1 C9 C6 111.2(3) . . ?
F2 C9 C6 113.1(2) . . ?
F2 C9 F1 108.1(2) . . ?
F2 C9 F3 105.3(3) . . ?
F3 C9 C6 112.5(2) . . ?
F3 C9 F1 106.1(2) . . ?
F1A C9 C6 112.8(9) . . ?
F1A C9 F2A 102.5(11) . . ?
F2A C9 C6 107.5(12) . . ?
F3A C9 C6 113.5(14) . . ?
F3A C9 F1A 110.2(11) . . ?
F3A C9 F2A 109.7(14) . . ?
F1B C9 C6 110.0(16) . . ?
F1B C9 F2B 105.2(12) . . ?
F2B C9 C6 110.1(9) . . ?
F3B C9 C6 113.2(13) . . ?
F3B C9 F1B 108.0(13) . . ?
F3B C9 F2B 110.1(12) . . ?
C10 N2 Pd1 120.56(13) 2_656 . ?
C10 N2 Pd1 120.56(13) . . ?
C10 N2 C10 118.9(3) 2_656 . ?
N2 C10 H10 112.2(18) . . ?
N2 C10 C11 122.2(2) . . ?
C11 C10 H10 125.6(18) . . ?
C10 C11 H11 118(2) . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 123(2) . . ?
C11 C12 C11 118.3(3) 2_656 . ?
C11 C12 H12 120.86(14) 2_656 . ?
C11 C12 H12 120.86(14) . . ?
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
Pd1 Cl1 2.3140(6) 2_656 ?
Pd1 Cl1 2.3140(6) . ?
Pd1 C1 1.948(2) . ?
Pd1 N2 2.076(2) . ?
C1 N1 1.357(2) 2_656 ?
C1 N1 1.357(2) . ?
N1 C2 1.394(2) . ?
N1 C3 1.431(2) . ?
C2 C2 1.351(4) 2_656 ?
C2 H2 0.90(3) . ?
C3 C4 1.391(3) . ?
C3 C8 1.392(3) . ?
C4 H4 0.90(3) . ?
C4 C5 1.393(3) . ?
C5 H5 0.88(4) . ?
C5 C6 1.384(3) . ?
C6 C7 1.397(3) . ?
C6 C9 1.501(3) . ?
C7 H7 0.93(4) . ?
C7 C8 1.393(3) . ?
C8 H8 0.98(3) . ?
C9 F1 1.350(2) . ?
C9 F2 1.345(2) . ?
C9 F3 1.346(2) . ?
C9 F1A 1.346(3) . ?
C9 F2A 1.347(3) . ?
C9 F3A 1.345(3) . ?
C9 F1B 1.347(3) . ?
C9 F2B 1.347(3) . ?
C9 F3B 1.345(3) . ?
N2 C10 1.339(2) . ?
N2 C10 1.339(2) 2_656 ?
C10 H10 0.96(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.90(3) . ?
C11 C12 1.389(3) . ?
C12 H12 0.97(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 C1 N1 C2 179.70(10) . . . . ?
Pd1 C1 N1 C3 -0.9(2) . . . . ?
Pd1 N2 C10 C11 -178.97(17) . . . . ?
C1 N1 C2 C2 0.8(3) . . . 2_656 ?
C1 N1 C3 C4 -137.57(17) . . . . ?
C1 N1 C3 C8 43.9(3) . . . . ?
N1 C1 N1 C2 -0.30(10) 2_656 . . . ?
N1 C1 N1 C3 179.1(2) 2_656 . . . ?
N1 C3 C4 C5 -179.41(19) . . . . ?
N1 C3 C8 C7 179.16(18) . . . . ?
C2 N1 C3 C4 41.8(3) . . . . ?
C2 N1 C3 C8 -136.8(2) . . . . ?
C3 N1 C2 C2 -178.6(2) . . . 2_656 ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C3 C8 C7 0.7(3) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C4 C5 C6 C9 179.59(19) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C5 C6 C9 F1 35.1(3) . . . . ?
C5 C6 C9 F2 -86.8(3) . . . . ?
C5 C6 C9 F3 154.0(2) . . . . ?
C5 C6 C9 F1A 10.9(8) . . . . ?
C5 C6 C9 F2A -101.4(12) . . . . ?
C5 C6 C9 F3A 137.1(10) . . . . ?
C5 C6 C9 F1B 50.4(11) . . . . ?
C5 C6 C9 F2B -65.0(9) . . . . ?
C5 C6 C9 F3B 171.3(9) . . . . ?
C6 C7 C8 C3 0.5(3) . . . . ?
C7 C6 C9 F1 -146.5(2) . . . . ?
C7 C6 C9 F2 91.7(3) . . . . ?
C7 C6 C9 F3 -27.5(3) . . . . ?
C7 C6 C9 F1A -170.7(8) . . . . ?
C7 C6 C9 F2A 77.1(12) . . . . ?
C7 C6 C9 F3A -44.4(10) . . . . ?
C7 C6 C9 F1B -131.1(11) . . . . ?
C7 C6 C9 F2B 113.4(9) . . . . ?
C7 C6 C9 F3B -10.2(9) . . . . ?
C8 C3 C4 C5 -0.9(3) . . . . ?
C9 C6 C7 C8 -179.78(18) . . . . ?
N2 C10 C11 C12 -2.0(3) . . . . ?
C10 N2 C10 C11 1.03(17) 2_656 . . . ?
C10 C11 C12 C11 0.97(16) . . . 2_656 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8997(4) 18008 11022 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1003(4) 18018 11022 nmt -1.0001 -0.0001 0.0000 -0.0001 -1.0002 -0.0004
0.6771 -0.0014 1.0005
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 4.9929 1.9990 0.2388 -0.0381 -0.0390
0.0001 -4.9929 -1.9990 -0.2388 0.0381 0.0390
-0.0006 4.9940 -1.9958 0.2157 0.0751 -0.0886
0.0006 -4.9940 1.9958 -0.2157 -0.0751 0.0886
3.9946 -2.9953 -4.9939 -0.2437 -0.0828 -0.3648
-3.9944 0.9979 4.9932 0.1528 0.0754 0.3903
0.0007 -1.0001 4.9932 -0.0165 -0.1451 0.0748
-0.0001 0.0003 -0.9987 -0.0058 0.0283 -0.0124
-0.0004 -2.9947 -4.9945 -0.1653 0.1303 -0.0238
