#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:33:43 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121566.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_7121566
loop_
_publ_author_name
'Zou, Chao'
'Lin, Jinqiang'
'Suo, Sa'
'Xie, Mo'
'Chang, Xiaoyong'
'Lu, Wei'
_publ_section_title
;
 Palladium(ii) N-heterocyclic allenylidene complexes with extended
 intercationic PdPd interactions and MMLCT phosphorescence.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5319
_journal_page_last               5322
_journal_paper_doi               10.1039/c8cc01652f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C23 H19 N4 Pd, 2(F3 P0.5), C3 H7 N O'
_chemical_formula_sum            'C26 H26 F6 N5 O P Pd'
_chemical_formula_weight         675.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-25 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                109.005(3)
_cell_angle_beta                 99.386(3)
_cell_angle_gamma                92.908(4)
_cell_formula_units_Z            2
_cell_length_a                   6.5861(5)
_cell_length_b                   12.6581(10)
_cell_length_c                   17.1310(14)
_cell_measurement_reflns_used    4494
_cell_measurement_temperature    100
_cell_measurement_theta_max      65.236
_cell_measurement_theta_min      2.779
_cell_volume                     1323.96(18)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTO 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker PHOTO 100 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4324
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        65.356
_diffrn_reflns_theta_max         65.356
_diffrn_reflns_theta_min         2.779
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.887
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1379 before and 0.0816 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1293 before and 0.0798 after correction.
 The Ratio of minimum to maximum transmission is 0.51.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 20596 reflections, Rint = 0.0834
 (14272 with I > 3sig(I), Rint = 0.0776)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4324
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3376
_reflns_number_total             4324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc01652f2.cif
_cod_data_source_block           cu_cxy0207_0m_4
_cod_depositor_comments
'Adding full bibliography for 7121566--7121567.cif.'
_cod_database_code               7121566
_shelx_shelxl_version_number     2014/7
_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   0.820
_shelx_estimated_absorpt_t_min   0.217
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.393(5)
 0.607(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N5-C26 = N5-C25
 1.45 with sigma of 0.02
 N5-C24
 1.45 with sigma of 0.02
 O1-C24
 1.25 with sigma of 0.02
 H26B-C24
 2.46 with sigma of 0.02
 C24-C25 \\sim C24-C26
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C24(H24)
5.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.24819(16) 0.50022(8) 0.49541(6) 0.0443(3) Uani 1 1 d . U . . .
N1 N 0.2791(16) 0.6388(9) 0.4614(7) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.1866(18) 0.4291(10) 0.3709(6) 0.047(2) Uani 1 1 d . U . . .
N3 N 0.407(2) 0.5948(12) 0.8351(8) 0.063(3) Uani 1 1 d . U . . .
N4 N 0.420(2) 0.7628(12) 0.8288(8) 0.063(3) Uani 1 1 d . U . . .
C1 C 0.1987(18) 0.3364(11) 0.4853(9) 0.045(3) Uani 1 1 d . U . . .
C2 C 0.211(2) 0.2874(14) 0.5471(10) 0.058(3) Uani 1 1 d . U . . .
H2 H 0.2448 0.3349 0.6043 0.070 Uiso 1 1 calc R . . . .
C3 C 0.176(2) 0.1737(13) 0.5297(10) 0.056(3) Uani 1 1 d . U . . .
H3 H 0.1834 0.1439 0.5742 0.068 Uiso 1 1 calc R . . . .
C4 C 0.130(2) 0.1041(13) 0.4487(12) 0.060(4) Uani 1 1 d . U . . .
H4 H 0.0988 0.0257 0.4369 0.072 Uiso 1 1 calc R . . . .
C5 C 0.126(2) 0.1453(12) 0.3816(11) 0.061(4) Uani 1 1 d . U . . .
H5 H 0.1037 0.0951 0.3253 0.073 Uiso 1 1 calc R . . . .
C6 C 0.157(2) 0.2632(12) 0.3994(10) 0.055(3) Uani 1 1 d . U . . .
C7 C 0.153(2) 0.3172(13) 0.3399(10) 0.054(3) Uani 1 1 d . U . . .
C8 C 0.109(2) 0.2665(15) 0.2528(10) 0.066(4) Uani 1 1 d . U . . .
H8 H 0.0825 0.1870 0.2288 0.079 Uiso 1 1 calc R . . . .
C9 C 0.103(3) 0.3312(15) 0.2003(9) 0.065(4) Uani 1 1 d . U . . .
H9 H 0.0742 0.2963 0.1408 0.078 Uiso 1 1 calc R . . . .
C10 C 0.140(2) 0.4478(15) 0.2367(9) 0.064(4) Uani 1 1 d . U . . .
H10 H 0.1326 0.4938 0.2024 0.077 Uiso 1 1 calc R . . . .
C11 C 0.186(2) 0.4955(14) 0.3229(9) 0.055(3) Uani 1 1 d . U . . .
C12 C 0.234(2) 0.6169(14) 0.3748(10) 0.061(3) Uani 1 1 d . U . . .
C13 C 0.247(2) 0.7037(15) 0.3398(11) 0.066(4) Uani 1 1 d . U . . .
H13 H 0.2241 0.6868 0.2807 0.079 Uiso 1 1 calc R . . . .
C14 C 0.293(3) 0.8143(14) 0.3944(12) 0.069(4) Uani 1 1 d . U . . .
H14 H 0.2957 0.8738 0.3721 0.083 Uiso 1 1 calc R . . . .
C15 C 0.334(2) 0.8380(13) 0.4775(11) 0.057(3) Uani 1 1 d . U . . .
H15 H 0.3713 0.9139 0.5133 0.068 Uiso 1 1 calc R . . . .
C16 C 0.322(2) 0.7546(10) 0.5123(10) 0.052(3) Uani 1 1 d . U . . .
H16 H 0.3439 0.7747 0.5717 0.063 Uiso 1 1 calc R . . . .
C17 C 0.310(2) 0.5682(13) 0.6187(8) 0.053(3) Uani 1 1 d . U . . .
C18 C 0.344(3) 0.6067(14) 0.6933(9) 0.060(3) Uani 1 1 d . U . . .
C19 C 0.387(2) 0.6534(14) 0.7830(10) 0.059(3) Uani 1 1 d . U . . .
C20 C 0.461(3) 0.7704(16) 0.9124(9) 0.070(4) Uani 1 1 d . U . . .
H20 H 0.4948 0.8380 0.9593 0.084 Uiso 1 1 calc R . . . .
C21 C 0.447(3) 0.6697(15) 0.9157(10) 0.069(4) Uani 1 1 d . U . . .
H21 H 0.4616 0.6509 0.9655 0.083 Uiso 1 1 calc R . . . .
C22 C 0.383(3) 0.4740(14) 0.8119(11) 0.074(5) Uani 1 1 d . U . . .
H22A H 0.4859 0.4513 0.8497 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.4028 0.4400 0.7539 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.2434 0.4487 0.8163 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.410(3) 0.8573(15) 0.7972(12) 0.074(5) Uani 1 1 d . U . . .
H23A H 0.5462 0.9011 0.8130 0.111 Uiso 1 1 calc GR . . . .
H23B H 0.3082 0.9054 0.8216 0.111 Uiso 1 1 calc GR . . . .
H23C H 0.3682 0.8286 0.7358 0.111 Uiso 1 1 calc GR . . . .
P2 P 0.0000 0.0000 0.0000 0.0754(18) Uani 1 2 d S TU P . .
F4 F -0.0158(18) -0.1297(8) -0.0107(8) 0.093(3) Uani 1 1 d . U . . .
F5 F 0.069(3) 0.0290(11) 0.0955(9) 0.157(7) Uani 1 1 d . U . . .
F6 F -0.227(2) 0.0000(10) 0.0110(13) 0.161(8) Uani 1 1 d . U . . .
P1 P 0.0000 0.5000 0.0000 0.0727(17) Uani 1 2 d S TU P . .
F1 F 0.0460(19) 0.5822(9) 0.0968(6) 0.089(3) Uani 1 1 d . U . . .
F2 F -0.2448(16) 0.5030(9) -0.0030(7) 0.096(4) Uani 1 1 d . U . . .
F3 F 0.0051(17) 0.6049(9) -0.0311(6) 0.082(3) Uani 1 1 d . U . . .
N5 N 0.610(4) -0.155(3) 0.1867(18) 0.174(9) Uiso 1 1 d D U . . .
C24 C 0.688(5) -0.090(3) 0.274(2) 0.188(12) Uiso 1 1 d D U . . .
H24 H 0.8207 -0.0940 0.3035 0.225 Uiso 1 1 calc R . . A 1
C25 C 0.387(4) -0.164(3) 0.1566(19) 0.178(13) Uiso 1 1 d D U . . .
H25A H 0.3206 -0.1234 0.2032 0.267 Uiso 1 1 calc GR . . . .
H25B H 0.3305 -0.2433 0.1346 0.267 Uiso 1 1 calc GR . . . .
H25C H 0.3602 -0.1312 0.1119 0.267 Uiso 1 1 calc GR . . . .
C26 C 0.759(6) -0.202(3) 0.136(2) 0.205(16) Uiso 1 1 d D U . . .
H26A H 0.7319 -0.2843 0.1152 0.308 Uiso 1 1 calc GR . . . .
H26B H 0.8991 -0.1795 0.1705 0.308 Uiso 1 1 calc DGR . . . .
H26C H 0.7492 -0.1748 0.0885 0.308 Uiso 1 1 calc GR . . . .
O1 O 0.560(6) -0.026(3) 0.308(2) 0.273(15) Uiso 1 1 d D U . B 1
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Pd1 N1 79.9(5) . .
N2 Pd1 C1 80.1(5) . .
C1 Pd1 N1 160.0(5) . .
C17 Pd1 N1 100.9(6) . .
C17 Pd1 N2 179.1(6) . .
C17 Pd1 C1 99.0(6) . .
C12 N1 Pd1 114.2(10) . .
C12 N1 C16 115.6(13) . .
C16 N1 Pd1 129.9(10) . .
C7 N2 Pd1 117.0(9) . .
C7 N2 C11 124.0(12) . .
C11 N2 Pd1 119.0(10) . .
C19 N3 C21 107.8(15) . .
C19 N3 C22 126.6(14) . .
C21 N3 C22 125.5(14) . .
C19 N4 C20 106.9(14) . .
C19 N4 C23 126.9(14) . .
C20 N4 C23 126.2(15) . .
C2 C1 Pd1 130.2(12) . .
C2 C1 C6 117.7(13) . .
C6 C1 Pd1 112.0(10) . .
C1 C2 H2 118.4 . .
C3 C2 C1 123.2(15) . .
C3 C2 H2 118.4 . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.6(14) . .
C4 C3 H3 120.2 . .
C3 C4 H4 119.3 . .
C3 C4 C5 121.5(14) . .
C5 C4 H4 119.3 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.0(15) . .
C6 C5 H5 120.5 . .
C5 C6 C1 119.0(14) . .
C7 C6 C1 115.1(13) . .
C7 C6 C5 125.8(15) . .
N2 C7 C6 115.7(14) . .
N2 C7 C8 117.5(14) . .
C8 C7 C6 126.7(15) . .
C7 C8 H8 119.6 . .
C7 C8 C9 120.9(16) . .
C9 C8 H8 119.6 . .
C8 C9 H9 120.6 . .
C10 C9 C8 118.7(14) . .
C10 C9 H9 120.6 . .
C9 C10 H10 120.4 . .
C11 C10 C9 119.2(16) . .
C11 C10 H10 120.4 . .
N2 C11 C10 119.7(15) . .
N2 C11 C12 112.0(13) . .
C10 C11 C12 128.3(15) . .
N1 C12 C11 114.7(13) . .
N1 C12 C13 121.9(15) . .
C13 C12 C11 123.2(16) . .
C12 C13 H13 120.8 . .
C14 C13 C12 118.3(17) . .
C14 C13 H13 120.8 . .
C13 C14 H14 119.5 . .
C15 C14 C13 121.0(15) . .
C15 C14 H14 119.5 . .
C14 C15 H15 119.4 . .
C14 C15 C16 121.2(15) . .
C16 C15 H15 119.4 . .
N1 C16 H16 119.2 . .
C15 C16 N1 121.7(14) . .
C15 C16 H16 119.2 . .
C18 C17 Pd1 178.0(15) . .
C17 C18 C19 179.3(18) . .
N3 C19 N4 108.4(14) . .
N3 C19 C18 125.5(15) . .
N4 C19 C18 126.1(15) . .
N4 C20 H20 125.8 . .
C21 C20 N4 108.4(15) . .
C21 C20 H20 125.8 . .
N3 C21 H21 125.8 . .
C20 C21 N3 108.3(15) . .
C20 C21 H21 125.8 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N4 C23 H23A 109.5 . .
N4 C23 H23B 109.5 . .
N4 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
F4 P2 F4 180.0 . 2
F5 P2 F4 89.3(7) . .
F5 P2 F4 89.3(7) 2 2
F5 P2 F4 90.7(7) 2 .
F5 P2 F4 90.7(7) . 2
F5 P2 F5 180.0 2 .
F6 P2 F4 88.7(7) . .
F6 P2 F4 91.3(7) . 2
F6 P2 F4 91.3(7) 2 .
F6 P2 F4 88.7(7) 2 2
F6 P2 F5 89.6(11) . .
F6 P2 F5 90.4(11) 2 .
F6 P2 F5 89.6(11) 2 2
F6 P2 F5 90.4(11) . 2
F6 P2 F6 180.0 2 .
F1 P1 F1 180.0 . 2_565
F2 P1 F1 89.7(6) 2_565 .
F2 P1 F1 90.3(6) 2_565 2_565
F2 P1 F1 90.3(6) . .
F2 P1 F1 89.7(6) . 2_565
F2 P1 F2 180.0 2_565 .
F3 P1 F1 89.2(5) 2_565 .
F3 P1 F1 90.8(5) 2_565 2_565
F3 P1 F1 89.2(5) . 2_565
F3 P1 F1 90.8(5) . .
F3 P1 F2 90.5(5) . 2_565
F3 P1 F2 90.5(5) 2_565 .
F3 P1 F2 89.5(5) . .
F3 P1 F2 89.5(5) 2_565 2_565
F3 P1 F3 180.0(8) . 2_565
C24 N5 C25 117.1(19) . .
C26 N5 C24 117.2(19) . .
C26 N5 C25 126(3) . .
N5 C24 H24 123.4 . .
O1 C24 N5 113(3) . .
O1 C24 H24 123.4 . .
N5 C25 H25A 109.5 . .
N5 C25 H25B 109.5 . .
N5 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N5 C26 H26A 109.5 . .
N5 C26 H26B 109.5 . .
N5 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.032(12) .
Pd1 N2 1.989(10) .
Pd1 C1 2.029(12) .
Pd1 C17 1.967(12) .
N1 C12 1.394(19) .
N1 C16 1.426(17) .
N2 C7 1.333(18) .
N2 C11 1.353(18) .
N3 C19 1.328(19) .
N3 C21 1.37(2) .
N3 C22 1.44(2) .
N4 C19 1.34(2) .
N4 C20 1.38(2) .
N4 C23 1.46(2) .
C1 C2 1.384(18) .
C1 C6 1.43(2) .
C2 H2 0.9500 .
C2 C3 1.37(2) .
C3 H3 0.9500 .
C3 C4 1.35(2) .
C4 H4 0.9500 .
C4 C5 1.41(2) .
C5 H5 0.9500 .
C5 C6 1.42(2) .
C6 C7 1.40(2) .
C7 C8 1.39(2) .
C8 H8 0.9500 .
C8 C9 1.40(2) .
C9 H9 0.9500 .
C9 C10 1.39(2) .
C10 H10 0.9500 .
C10 C11 1.38(2) .
C11 C12 1.49(2) .
C12 C13 1.42(2) .
C13 H13 0.9500 .
C13 C14 1.39(2) .
C14 H14 0.9500 .
C14 C15 1.33(2) .
C15 H15 0.9500 .
C15 C16 1.375(19) .
C16 H16 0.9500 .
C17 C18 1.188(18) .
C18 C19 1.43(2) .
C20 H20 0.9500 .
C20 C21 1.29(2) .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
P2 F4 1.587(10) 2
P2 F4 1.587(10) .
P2 F5 1.539(14) 2
P2 F5 1.539(14) .
P2 F6 1.537(12) .
P2 F6 1.537(12) 2
P1 F1 1.614(10) 2_565
P1 F1 1.614(10) .
P1 F2 1.608(10) .
P1 F2 1.608(10) 2_565
P1 F3 1.585(10) 2_565
P1 F3 1.585(10) .
N5 C24 1.448(18) .
N5 C25 1.458(18) .
N5 C26 1.445(18) .
C24 H24 0.9500 .
C24 O1 1.266(19) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.393(5)
2 0.607(5)
