data_cu_240116lu_lgpz130644_0m
_audit_creation_date               2024-01-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C12 H2 F2 N4, 2(C24 H12)'
_chemical_formula_sum              'C60 H26 F2 N4'
_chemical_formula_weight           840.85
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     10.5994(2)
_cell_length_b                     9.7322(2)
_cell_length_c                     19.1707(4)
_cell_angle_alpha                  90
_cell_angle_beta                   93.1640(10)
_cell_angle_gamma                  90
_cell_volume                       1974.55(7)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      7349
_cell_measurement_temperature      193.00
_cell_measurement_theta_max        77.88
_cell_measurement_theta_min        4.62
_shelx_estimated_absorpt_T_max     0.938
_shelx_estimated_absorpt_T_min     0.919
_exptl_absorpt_coefficient_mu      0.719
_exptl_absorpt_correction_T_max    0.7543
_exptl_absorpt_correction_T_min    0.6558
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0827 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8694.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      1.414
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               864
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.09
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0555
_diffrn_reflns_av_unetI/netI       0.0383
_diffrn_reflns_Laue_measured_fraction_full  0.990
_diffrn_reflns_Laue_measured_fraction_max  0.928
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              19089
_diffrn_reflns_point_group_measured_fraction_full  0.990
_diffrn_reflns_point_group_measured_fraction_max  0.928
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           79.954
_diffrn_reflns_theta_min           4.620
_diffrn_ambient_temperature        193.00
_diffrn_detector                   CPAD
_diffrn_detector_area_resol_mean   7.41
_diffrn_detector_type              'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.928
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'Helios Multi-layer Optic'
_diffrn_radiation_probe            X-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_current             1.1
_diffrn_source_power               0.05500000000000001
_diffrn_source_type                'Incoatec I\ms DIAMOND'
_diffrn_source_voltage             50.0
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3187
_reflns_number_total               4013
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection         'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction          'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max           0.654
_refine_diff_density_min           -0.300
_refine_diff_density_rms           0.050
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.080
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       525
_refine_ls_number_reflns           4013
_refine_ls_number_restraints       996
_refine_ls_R_factor_all            0.0849
_refine_ls_R_factor_gt             0.0652
_refine_ls_restrained_S_all        1.228
_refine_ls_shift/su_max            0.003
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1015P)²+0.6706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1803
_refine_ls_wR_factor_ref           0.1911
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C7A \\sim C8A \\sim C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A
\\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A
\\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A
\\sim C29A \\sim C30A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Same fragment restrains
{C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A,
C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A} sigma for
1-2: 0.02, 1-3: 0.04
as in
{C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22,
C23, C24, C25, C26, C27, C28, C29, C30}
4. Others
 Sof(C7A)=Sof(C8A)=Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(C7)=Sof(C8)=Sof(C9)=Sof(C10)=Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(H14)=
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=
 Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=
 Sof(H29)=Sof(C30)=Sof(H30)=FVAR(1)
 Sof(F1)=Sof(H2)=1-FVAR(2)
 Sof(F2)=Sof(H1)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C14A(H14A),
 C15A(H15A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C23A(H23A),
 C24A(H24A), C26A(H26A), C27A(H27A), C29A(H29A), C30A(H30A)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.5638(3) 0.6606(3) 0.39127(13) 0.0506(9) Uani 0.420(3) 1 d . . P A 2
 F2 F 0.57691(17) 0.7663(2) 0.50873(10) 0.0462(6) Uani 0.580(3) 1 d . . P A 1
 N1 N 0.58348(18) 0.8718(2) 0.65846(10) 0.0609(5) Uani 1 1 d . . . . .
 N2 N 0.4764(2) 0.4874(2) 0.74604(10) 0.0660(6) Uani 1 1 d . . . . .
 C1 C 0.53088(15) 0.5783(2) 0.44250(9) 0.0396(4) Uani 1 1 d . . . . .
 H1 H 0.552193 0.631502 0.403298 0.047 Uiso 0.580(3) 1 calc R U P A 1
 C2 C 0.53856(15) 0.6359(2) 0.50604(9) 0.0389(4) Uani 1 1 d . . . . .
 H2 H 0.564628 0.729096 0.510354 0.047 Uiso 0.420(3) 1 calc R U P A 2
 C3 C 0.50881(14) 0.5620(2) 0.56801(9) 0.0378(4) Uani 1 1 d . . . . .
 C4 C 0.51842(16) 0.6211(2) 0.63358(9) 0.0432(4) Uani 1 1 d . . . . .
 C5 C 0.49347(18) 0.5450(2) 0.69552(10) 0.0490(5) Uani 1 1 d . . . . .
 C6 C 0.55494(17) 0.7610(2) 0.64579(10) 0.0474(5) Uani 1 1 d . . . . .
 C7 C 0.7860(9) 0.3372(9) 0.5133(5) 0.0424(16) Uani 0.354(3) 1 d D U P B 1
 C8 C 0.8041(10) 0.3642(9) 0.4423(5) 0.0414(17) Uani 0.354(3) 1 d D U P B 1
 C9 C 0.8392(15) 0.4948(11) 0.4216(5) 0.0429(18) Uani 0.354(3) 1 d D U P B 1
 C10 C 0.859(3) 0.6033(14) 0.4711(6) 0.0404(19) Uani 0.354(3) 1 d D U P B 1
 C11 C 0.842(2) 0.5753(12) 0.5429(6) 0.0390(18) Uani 0.354(3) 1 d D U P B 1
 C12 C 0.8059(12) 0.4408(11) 0.5638(5) 0.0411(18) Uani 0.354(3) 1 d D U P B 1
 C13 C 0.7879(7) 0.4128(9) 0.6339(5) 0.0532(15) Uani 0.354(3) 1 d D U P B 1
 C14 C 0.7514(8) 0.2841(10) 0.6552(6) 0.0772(18) Uani 0.354(3) 1 d D U P B 1
 H14 H 0.743028 0.262825 0.703071 0.093 Uiso 0.354(3) 1 calc R U P B 1
 C15 C 0.7255(12) 0.1802(12) 0.5990(7) 0.061(2) Uani 0.354(3) 1 d D U P B 1
 H15 H 0.691564 0.093440 0.610786 0.074 Uiso 0.354(3) 1 calc R U P B 1
 C16 C 0.7482(7) 0.2050(8) 0.5346(6) 0.0676(16) Uani 0.354(3) 1 d D U P B 1
 C17 C 0.7278(8) 0.1073(10) 0.4821(7) 0.0786(19) Uani 0.354(3) 1 d D U P B 1
 H17 H 0.699566 0.018718 0.495082 0.094 Uiso 0.354(3) 1 calc R U P B 1
 C18 C 0.7473(10) 0.1326(10) 0.4074(7) 0.060(2) Uani 0.354(3) 1 d D U P B 1
 H18 H 0.733426 0.063946 0.372621 0.072 Uiso 0.354(3) 1 calc R U P B 1
 C19 C 0.7859(7) 0.2600(9) 0.3926(5) 0.0650(16) Uani 0.354(3) 1 d D U P B 1
 C20 C 0.8061(8) 0.2876(12) 0.3251(6) 0.0759(19) Uani 0.354(3) 1 d D U P B 1
 H20 H 0.796043 0.214344 0.292531 0.091 Uiso 0.354(3) 1 calc R U P B 1
 C21 C 0.8424(10) 0.4219(12) 0.2985(5) 0.0575(19) Uani 0.354(3) 1 d D U P B 1
 H21 H 0.855001 0.438544 0.250588 0.069 Uiso 0.354(3) 1 calc R U P B 1
 C22 C 0.8573(8) 0.5257(10) 0.3507(4) 0.0584(17) Uani 0.354(3) 1 d D U P B 1
 C23 C 0.8904(9) 0.6561(13) 0.3306(5) 0.070(2) Uani 0.354(3) 1 d D U P B 1
 H23 H 0.900977 0.673269 0.282519 0.084 Uiso 0.354(3) 1 calc R U P B 1
 C24 C 0.9095(9) 0.7675(11) 0.3795(5) 0.0502(18) Uani 0.354(3) 1 d D U P B 1
 H24 H 0.933847 0.856371 0.364682 0.060 Uiso 0.354(3) 1 calc R U P B 1
 C25 C 0.8907(11) 0.7392(10) 0.4503(4) 0.0487(16) Uani 0.354(3) 1 d D U P B 1
 C26 C 0.9081(7) 0.8418(8) 0.5024(5) 0.0513(16) Uani 0.354(3) 1 d D U P B 1
 H26 H 0.927928 0.932977 0.489013 0.062 Uiso 0.354(3) 1 calc R U P B 1
 C27 C 0.8965(8) 0.8109(8) 0.5743(5) 0.0378(15) Uani 0.354(3) 1 d D U P B 1
 H27 H 0.912997 0.879407 0.608931 0.045 Uiso 0.354(3) 1 calc R U P B 1
 C28 C 0.8610(7) 0.6796(8) 0.5933(4) 0.0400(14) Uani 0.354(3) 1 d D U P B 1
 C29 C 0.8462(6) 0.6505(9) 0.6635(3) 0.0526(15) Uani 0.354(3) 1 d D U P B 1
 H29 H 0.860336 0.719980 0.697831 0.063 Uiso 0.354(3) 1 calc R U P B 1
 C30 C 0.8093(10) 0.5148(11) 0.6836(5) 0.0456(17) Uani 0.354(3) 1 d D U P B 1
 H30 H 0.799373 0.494699 0.731458 0.055 Uiso 0.354(3) 1 calc R U P B 1
 C7A C 0.7832(4) 0.3289(4) 0.4871(2) 0.0319(8) Uani 0.646(3) 1 d D U P B 2
 C8A C 0.8136(5) 0.3875(5) 0.4226(2) 0.0355(9) Uani 0.646(3) 1 d D U P B 2
 C9A C 0.8515(8) 0.5258(6) 0.4191(3) 0.0395(11) Uani 0.646(3) 1 d D U P B 2
 C10A C 0.8602(17) 0.6067(7) 0.4809(3) 0.0404(12) Uani 0.646(3) 1 d D U P B 2
 C11A C 0.8344(12) 0.5489(6) 0.5466(3) 0.0372(11) Uani 0.646(3) 1 d D U P B 2
 C12A C 0.7940(6) 0.4085(5) 0.5499(2) 0.0345(10) Uani 0.646(3) 1 d D U P B 2
 C13A C 0.7654(3) 0.3489(5) 0.61451(19) 0.0499(9) Uani 0.646(3) 1 d D U P B 2
 C14A C 0.7260(6) 0.2150(7) 0.6204(3) 0.0588(14) Uani 0.646(3) 1 d D U P B 2
 H14A H 0.709200 0.176402 0.664473 0.071 Uiso 0.646(3) 1 calc R U P B 2
 C15A C 0.7112(3) 0.1351(4) 0.5567(3) 0.0646(11) Uani 0.646(3) 1 d D U P B 2
 H15A H 0.680501 0.043462 0.558290 0.078 Uiso 0.646(3) 1 calc R U P B 2
 C16A C 0.7417(3) 0.1920(4) 0.4928(2) 0.0463(8) Uani 0.646(3) 1 d D U P B 2
 C17A C 0.7317(4) 0.1096(5) 0.4350(3) 0.0531(11) Uani 0.646(3) 1 d D U P B 2
 H17A H 0.703547 0.017318 0.438596 0.064 Uiso 0.646(3) 1 calc R U P B 2
 C18A C 0.7647(3) 0.1652(5) 0.3679(3) 0.0631(11) Uani 0.646(3) 1 d D U P B 2
 H18A H 0.759495 0.108867 0.327395 0.076 Uiso 0.646(3) 1 calc R U P B 2
 C19A C 0.8039(3) 0.3013(5) 0.3633(2) 0.0499(9) Uani 0.646(3) 1 d D U P B 2
 C20A C 0.8353(5) 0.3529(7) 0.3002(3) 0.0594(12) Uani 0.646(3) 1 d D U P B 2
 H20A H 0.831653 0.295421 0.260083 0.071 Uiso 0.646(3) 1 calc R U P B 2
 C21A C 0.8732(4) 0.4919(7) 0.2944(2) 0.0665(12) Uani 0.646(3) 1 d D U P B 2
 H21A H 0.894438 0.526150 0.250195 0.080 Uiso 0.646(3) 1 calc R U P B 2
 C22A C 0.8804(4) 0.5812(6) 0.3530(3) 0.0566(11) Uani 0.646(3) 1 d D U P B 2
 C23A C 0.9149(5) 0.7170(6) 0.3502(4) 0.0660(14) Uani 0.646(3) 1 d D U P B 2
 H23A H 0.933838 0.755557 0.306501 0.079 Uiso 0.646(3) 1 calc R U P B 2
 C24A C 0.9231(5) 0.8001(5) 0.4097(4) 0.0733(14) Uani 0.646(3) 1 d D U P B 2
 H24A H 0.945915 0.893988 0.405472 0.088 Uiso 0.646(3) 1 calc R U P B 2
 C25A C 0.8979(6) 0.7464(6) 0.4766(3) 0.0603(12) Uani 0.646(3) 1 d D U P B 2
 C26A C 0.9056(5) 0.8221(6) 0.5397(4) 0.0672(15) Uani 0.646(3) 1 d D U P B 2
 H26A H 0.927896 0.916597 0.538105 0.081 Uiso 0.646(3) 1 calc R U P B 2
 C27A C 0.8821(4) 0.7641(7) 0.6034(4) 0.0727(13) Uani 0.646(3) 1 d D U P B 2
 H27A H 0.890988 0.818474 0.644538 0.087 Uiso 0.646(3) 1 calc R U P B 2
 C28A C 0.8457(4) 0.6271(6) 0.6082(3) 0.0560(11) Uani 0.646(3) 1 d D U P B 2
 C29A C 0.8211(5) 0.5691(7) 0.6724(3) 0.0601(14) Uani 0.646(3) 1 d D U P B 2
 H29A H 0.831207 0.622107 0.713918 0.072 Uiso 0.646(3) 1 calc R U P B 2
 C30A C 0.7815(4) 0.4322(7) 0.6754(2) 0.0625(11) Uani 0.646(3) 1 d D U P B 2
 H30A H 0.764729 0.393588 0.719450 0.075 Uiso 0.646(3) 1 calc R U P B 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
 F1 C1 1.328(3) . ?
 F2 C2 1.332(3) . ?
 N1 C6 1.143(3) . ?
 N2 C5 1.142(3) . ?
 C1 H1 0.9500 . ?
 C1 C2 1.339(2) . ?
 C1 C3 1.440(3) 3_666 ?
 C2 H2 0.9500 . ?
 C2 C3 1.439(3) . ?
 C3 C4 1.381(2) . ?
 C4 C5 1.436(3) . ?
 C4 C6 1.431(3) . ?
 C7 C8 1.409(10) . ?
 C7 C12 1.406(10) . ?
 C7 C16 1.414(10) . ?
 C8 C9 1.389(11) . ?
 C8 C19 1.398(10) . ?
 C9 C10 1.427(11) . ?
 C9 C22 1.415(11) . ?
 C10 C11 1.424(11) . ?
 C10 C25 1.428(11) . ?
 C11 C12 1.428(11) . ?
 C11 C28 1.407(11) . ?
 C12 C13 1.395(10) . ?
 C13 C14 1.379(11) . ?
 C13 C30 1.385(13) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.493(13) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.292(13) . ?
 C16 C17 1.394(12) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.478(13) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.341(12) . ?
 C19 C20 1.349(12) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.463(13) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.424(11) . ?
 C22 C23 1.377(12) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.440(12) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.410(10) . ?
 C25 C26 1.417(11) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.424(10) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.387(10) . ?
 C28 C29 1.392(10) . ?
 C29 H29 0.9500 . ?
 C29 C30 1.436(10) . ?
 C30 H30 0.9500 . ?
 C7A C8A 1.414(5) . ?
 C7A C12A 1.431(5) . ?
 C7A C16A 1.409(5) . ?
 C8A C9A 1.407(6) . ?
 C8A C19A 1.413(6) . ?
 C9A C10A 1.421(7) . ?
 C9A C22A 1.426(6) . ?
 C10A C11A 1.420(7) . ?
 C10A C25A 1.420(6) . ?
 C11A C12A 1.434(6) . ?
 C11A C28A 1.405(6) . ?
 C12A C13A 1.416(5) . ?
 C13A C14A 1.375(8) . ?
 C13A C30A 1.423(6) . ?
 C14A H14A 0.9500 . ?
 C14A C15A 1.450(8) . ?
 C15A H15A 0.9500 . ?
 C15A C16A 1.398(6) . ?
 C16A C17A 1.367(7) . ?
 C17A H17A 0.9500 . ?
 C17A C18A 1.456(7) . ?
 C18A H18A 0.9500 . ?
 C18A C19A 1.392(7) . ?
 C19A C20A 1.368(7) . ?
 C20A H20A 0.9500 . ?
 C20A C21A 1.417(7) . ?
 C21A H21A 0.9500 . ?
 C21A C22A 1.419(7) . ?
 C22A C23A 1.373(7) . ?
 C23A H23A 0.9500 . ?
 C23A C24A 1.397(8) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.424(8) . ?
 C25A C26A 1.414(8) . ?
 C26A H26A 0.9500 . ?
 C26A C27A 1.381(8) . ?
 C27A H27A 0.9500 . ?
 C27A C28A 1.393(7) . ?
 C28A C29A 1.391(8) . ?
 C29A H29A 0.9500 . ?
 C29A C30A 1.399(8) . ?
 C30A H30A 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
 F1 C1 C2 114.5(2) . . ?
 F1 C1 C3 123.7(2) . 3_666 ?
 C2 C1 H1 119.1 . . ?
 C2 C1 C3 121.80(17) . 3_666 ?
 C3 C1 H1 119.1 3_666 . ?
 F2 C2 C1 115.91(18) . . ?
 F2 C2 C3 121.65(17) . . ?
 C1 C2 H2 118.8 . . ?
 C1 C2 C3 122.43(18) . . ?
 C3 C2 H2 118.8 . . ?
 C2 C3 C1 115.77(16) . 3_666 ?
 C4 C3 C1 121.92(17) . 3_666 ?
 C4 C3 C2 122.31(18) . . ?
 C3 C4 C5 122.01(19) . . ?
 C3 C4 C6 123.43(18) . . ?
 C6 C4 C5 114.56(16) . . ?
 N2 C5 C4 177.7(2) . . ?
 N1 C6 C4 177.1(2) . . ?
 C8 C7 C16 120.3(9) . . ?
 C12 C7 C8 120.5(8) . . ?
 C12 C7 C16 119.1(9) . . ?
 C9 C8 C7 120.0(7) . . ?
 C9 C8 C19 119.9(9) . . ?
 C19 C8 C7 120.1(8) . . ?
 C8 C9 C10 121.2(9) . . ?
 C8 C9 C22 121.4(9) . . ?
 C22 C9 C10 117.3(9) . . ?
 C9 C10 C25 121.8(9) . . ?
 C11 C10 C9 118.8(9) . . ?
 C11 C10 C25 119.4(9) . . ?
 C10 C11 C12 119.7(9) . . ?
 C28 C11 C10 120.4(9) . . ?
 C28 C11 C12 119.9(9) . . ?
 C7 C12 C11 119.8(8) . . ?
 C13 C12 C7 120.0(9) . . ?
 C13 C12 C11 120.1(9) . . ?
 C14 C13 C12 121.2(10) . . ?
 C14 C13 C30 119.0(8) . . ?
 C30 C13 C12 119.8(7) . . ?
 C13 C14 H14 121.8 . . ?
 C13 C14 C15 116.5(9) . . ?
 C15 C14 H14 121.8 . . ?
 C14 C15 H15 119.1 . . ?
 C16 C15 C14 121.7(10) . . ?
 C16 C15 H15 119.1 . . ?
 C15 C16 C7 121.1(10) . . ?
 C15 C16 C17 122.2(9) . . ?
 C17 C16 C7 116.5(10) . . ?
 C16 C17 H17 117.9 . . ?
 C16 C17 C18 124.2(10) . . ?
 C18 C17 H17 117.9 . . ?
 C17 C18 H18 122.6 . . ?
 C19 C18 C17 114.9(9) . . ?
 C19 C18 H18 122.6 . . ?
 C18 C19 C8 123.9(10) . . ?
 C18 C19 C20 117.0(9) . . ?
 C20 C19 C8 119.1(9) . . ?
 C19 C20 H20 117.6 . . ?
 C19 C20 C21 124.8(9) . . ?
 C21 C20 H20 117.6 . . ?
 C20 C21 H21 122.9 . . ?
 C22 C21 C20 114.2(9) . . ?
 C22 C21 H21 122.9 . . ?
 C9 C22 C21 120.5(9) . . ?
 C23 C22 C9 121.0(8) . . ?
 C23 C22 C21 118.5(9) . . ?
 C22 C23 H23 118.6 . . ?
 C22 C23 C24 122.7(8) . . ?
 C24 C23 H23 118.6 . . ?
 C23 C24 H24 121.4 . . ?
 C25 C24 C23 117.2(8) . . ?
 C25 C24 H24 121.4 . . ?
 C24 C25 C10 119.9(9) . . ?
 C24 C25 C26 121.3(8) . . ?
 C26 C25 C10 118.7(8) . . ?
 C25 C26 H26 119.4 . . ?
 C25 C26 C27 121.2(7) . . ?
 C27 C26 H26 119.4 . . ?
 C26 C27 H27 120.4 . . ?
 C28 C27 C26 119.2(7) . . ?
 C28 C27 H27 120.4 . . ?
 C27 C28 C11 121.0(7) . . ?
 C27 C28 C29 119.2(8) . . ?
 C29 C28 C11 119.8(8) . . ?
 C28 C29 H29 120.2 . . ?
 C28 C29 C30 119.5(8) . . ?
 C30 C29 H29 120.2 . . ?
 C13 C30 C29 120.7(7) . . ?
 C13 C30 H30 119.6 . . ?
 C29 C30 H30 119.6 . . ?
 C8A C7A C12A 120.4(4) . . ?
 C16A C7A C8A 122.4(4) . . ?
 C16A C7A C12A 117.2(4) . . ?
 C9A C8A C7A 120.4(4) . . ?
 C9A C8A C19A 122.5(4) . . ?
 C19A C8A C7A 117.0(4) . . ?
 C8A C9A C10A 119.7(5) . . ?
 C8A C9A C22A 118.7(5) . . ?
 C10A C9A C22A 121.6(5) . . ?
 C11A C10A C9A 120.9(5) . . ?
 C11A C10A C25A 119.9(5) . . ?
 C25A C10A C9A 119.2(5) . . ?
 C10A C11A C12A 119.3(5) . . ?
 C28A C11A C10A 121.3(5) . . ?
 C28A C11A C12A 119.4(5) . . ?
 C7A C12A C11A 119.3(4) . . ?
 C13A C12A C7A 120.2(4) . . ?
 C13A C12A C11A 120.5(4) . . ?
 C12A C13A C30A 117.5(4) . . ?
 C14A C13A C12A 122.8(4) . . ?
 C14A C13A C30A 119.7(4) . . ?
 C13A C14A H14A 121.4 . . ?
 C13A C14A C15A 117.3(4) . . ?
 C15A C14A H14A 121.4 . . ?
 C14A C15A H15A 119.8 . . ?
 C16A C15A C14A 120.4(4) . . ?
 C16A C15A H15A 119.8 . . ?
 C15A C16A C7A 122.1(4) . . ?
 C17A C16A C7A 120.2(4) . . ?
 C17A C16A C15A 117.7(4) . . ?
 C16A C17A H17A 120.5 . . ?
 C16A C17A C18A 119.1(4) . . ?
 C18A C17A H17A 120.5 . . ?
 C17A C18A H18A 120.1 . . ?
 C19A C18A C17A 119.8(4) . . ?
 C19A C18A H18A 120.1 . . ?
 C18A C19A C8A 121.5(4) . . ?
 C20A C19A C8A 118.9(5) . . ?
 C20A C19A C18A 119.6(5) . . ?
 C19A C20A H20A 119.9 . . ?
 C19A C20A C21A 120.2(5) . . ?
 C21A C20A H20A 119.9 . . ?
 C20A C21A H21A 119.1 . . ?
 C20A C21A C22A 121.8(4) . . ?
 C22A C21A H21A 119.1 . . ?
 C21A C22A C9A 117.8(5) . . ?
 C23A C22A C9A 118.0(5) . . ?
 C23A C22A C21A 124.2(5) . . ?
 C22A C23A H23A 119.0 . . ?
 C22A C23A C24A 122.0(5) . . ?
 C24A C23A H23A 119.0 . . ?
 C23A C24A H24A 119.5 . . ?
 C23A C24A C25A 121.1(4) . . ?
 C25A C24A H24A 119.5 . . ?
 C10A C25A C24A 118.1(5) . . ?
 C26A C25A C10A 116.9(5) . . ?
 C26A C25A C24A 125.0(5) . . ?
 C25A C26A H26A 118.7 . . ?
 C27A C26A C25A 122.6(5) . . ?
 C27A C26A H26A 118.7 . . ?
 C26A C27A H27A 119.5 . . ?
 C26A C27A C28A 121.0(5) . . ?
 C28A C27A H27A 119.5 . . ?
 C27A C28A C11A 118.3(5) . . ?
 C29A C28A C11A 120.8(5) . . ?
 C29A C28A C27A 120.9(5) . . ?
 C28A C29A H29A 120.2 . . ?
 C28A C29A C30A 119.6(4) . . ?
 C30A C29A H29A 120.2 . . ?
 C13A C30A H30A 119.0 . . ?
 C29A C30A C13A 122.1(4) . . ?
 C29A C30A H30A 119.0 . . ?

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
 F1 C1 C2 C3 -178.91(18) . . . . ?
 F2 C2 C3 C1 -179.72(15) . . . 3_666 ?
 F2 C2 C3 C4 -0.1(3) . . . . ?
 C1 C2 C3 C1 -0.4(3) . . . 3_666 ?
 C1 C2 C3 C4 179.13(15) . . . . ?
 C1 C3 C4 C5 2.1(3) 3_666 . . . ?
 C1 C3 C4 C6 -178.64(15) 3_666 . . . ?
 C2 C3 C4 C5 -177.44(15) . . . . ?
 C2 C3 C4 C6 1.8(3) . . . . ?
 C3 C1 C2 F2 179.78(15) 3_666 . . . ?
 C3 C1 C2 C3 0.5(3) 3_666 . . . ?
 C7 C8 C9 C10 1(2) . . . . ?
 C7 C8 C9 C22 -179.6(11) . . . . ?
 C7 C8 C19 C18 2.3(14) . . . . ?
 C7 C8 C19 C20 -178.8(9) . . . . ?
 C7 C12 C13 C14 0.4(15) . . . . ?
 C7 C12 C13 C30 179.2(10) . . . . ?
 C7 C16 C17 C18 2.1(13) . . . . ?
 C8 C7 C12 C11 1.4(19) . . . . ?
 C8 C7 C12 C13 -179.9(9) . . . . ?
 C8 C7 C16 C15 -176.8(10) . . . . ?
 C8 C7 C16 C17 -1.5(12) . . . . ?
 C8 C9 C10 C11 0(4) . . . . ?
 C8 C9 C10 C25 -177.9(19) . . . . ?
 C8 C9 C22 C21 -1.3(18) . . . . ?
 C8 C9 C22 C23 179.1(11) . . . . ?
 C8 C19 C20 C21 -2.1(13) . . . . ?
 C9 C8 C19 C18 -177.3(11) . . . . ?
 C9 C8 C19 C20 1.7(14) . . . . ?
 C9 C10 C11 C12 0(4) . . . . ?
 C9 C10 C11 C28 180(2) . . . . ?
 C9 C10 C25 C24 -3(3) . . . . ?
 C9 C10 C25 C26 180(2) . . . . ?
 C9 C22 C23 C24 0.6(14) . . . . ?
 C10 C9 C22 C21 178.5(18) . . . . ?
 C10 C9 C22 C23 -1(2) . . . . ?
 C10 C11 C12 C7 0(3) . . . . ?
 C10 C11 C12 C13 -179(2) . . . . ?
 C10 C11 C28 C27 0(3) . . . . ?
 C10 C11 C28 C29 -179(2) . . . . ?
 C10 C25 C26 C27 1.1(19) . . . . ?
 C11 C10 C25 C24 179(2) . . . . ?
 C11 C10 C25 C26 2(3) . . . . ?
 C11 C12 C13 C14 179.1(14) . . . . ?
 C11 C12 C13 C30 -2.1(18) . . . . ?
 C11 C28 C29 C30 -1.2(15) . . . . ?
 C12 C7 C8 C9 -1.4(16) . . . . ?
 C12 C7 C8 C19 179.0(9) . . . . ?
 C12 C7 C16 C15 3.6(14) . . . . ?
 C12 C7 C16 C17 178.9(9) . . . . ?
 C12 C11 C28 C27 179.8(14) . . . . ?
 C12 C11 C28 C29 1(2) . . . . ?
 C12 C13 C14 C15 -3.2(13) . . . . ?
 C12 C13 C30 C29 1.8(14) . . . . ?
 C13 C14 C15 C16 6.6(16) . . . . ?
 C14 C13 C30 C29 -179.3(8) . . . . ?
 C14 C15 C16 C7 -6.8(17) . . . . ?
 C14 C15 C16 C17 178.1(9) . . . . ?
 C15 C16 C17 C18 177.4(10) . . . . ?
 C16 C7 C8 C9 179.0(10) . . . . ?
 C16 C7 C8 C19 -0.6(14) . . . . ?
 C16 C7 C12 C11 -179.0(14) . . . . ?
 C16 C7 C12 C13 -0.3(15) . . . . ?
 C16 C17 C18 C19 -0.6(14) . . . . ?
 C17 C18 C19 C8 -1.7(14) . . . . ?
 C17 C18 C19 C20 179.4(8) . . . . ?
 C18 C19 C20 C21 176.9(9) . . . . ?
 C19 C8 C9 C10 -179.9(19) . . . . ?
 C19 C8 C9 C22 0.0(18) . . . . ?
 C19 C20 C21 C22 0.8(13) . . . . ?
 C20 C21 C22 C9 0.9(14) . . . . ?
 C20 C21 C22 C23 -179.5(8) . . . . ?
 C21 C22 C23 C24 -179.0(8) . . . . ?
 C22 C9 C10 C11 -180(2) . . . . ?
 C22 C9 C10 C25 2(3) . . . . ?
 C22 C23 C24 C25 -1.2(13) . . . . ?
 C23 C24 C25 C10 2(2) . . . . ?
 C23 C24 C25 C26 179.5(9) . . . . ?
 C24 C25 C26 C27 -176.1(9) . . . . ?
 C25 C10 C11 C12 178(2) . . . . ?
 C25 C10 C11 C28 -2(4) . . . . ?
 C25 C26 C27 C28 -3.4(13) . . . . ?
 C26 C27 C28 C11 3.0(16) . . . . ?
 C26 C27 C28 C29 -178.2(7) . . . . ?
 C27 C28 C29 C30 180.0(9) . . . . ?
 C28 C11 C12 C7 179.4(14) . . . . ?
 C28 C11 C12 C13 1(3) . . . . ?
 C28 C29 C30 C13 -0.2(13) . . . . ?
 C30 C13 C14 C15 178.0(9) . . . . ?
 C7A C8A C9A C10A 0.6(12) . . . . ?
 C7A C8A C9A C22A -179.5(5) . . . . ?
 C7A C8A C19A C18A 0.8(6) . . . . ?
 C7A C8A C19A C20A -178.5(4) . . . . ?
 C7A C12A C13A C14A -0.3(7) . . . . ?
 C7A C12A C13A C30A 178.3(4) . . . . ?
 C7A C16A C17A C18A 0.2(6) . . . . ?
 C8A C7A C12A C11A 0.9(9) . . . . ?
 C8A C7A C12A C13A -179.0(5) . . . . ?
 C8A C7A C16A C15A -179.7(4) . . . . ?
 C8A C7A C16A C17A 1.1(6) . . . . ?
 C8A C9A C10A C11A 2(2) . . . . ?
 C8A C9A C10A C25A -179.7(10) . . . . ?
 C8A C9A C22A C21A -2.0(8) . . . . ?
 C8A C9A C22A C23A 178.8(6) . . . . ?
 C8A C19A C20A C21A -1.8(6) . . . . ?
 C9A C8A C19A C18A -179.2(5) . . . . ?
 C9A C8A C19A C20A 1.6(7) . . . . ?
 C9A C10A C11A C12A -2(2) . . . . ?
 C9A C10A C11A C28A 178.5(11) . . . . ?
 C9A C10A C25A C24A 1.1(17) . . . . ?
 C9A C10A C25A C26A -179.7(11) . . . . ?
 C9A C22A C23A C24A 0.5(7) . . . . ?
 C10A C9A C22A C21A 177.9(10) . . . . ?
 C10A C9A C22A C23A -1.2(12) . . . . ?
 C10A C11A C12A C7A 1.2(15) . . . . ?
 C10A C11A C12A C13A -178.9(11) . . . . ?
 C10A C11A C28A C27A 0.5(15) . . . . ?
 C10A C11A C28A C29A -179.4(11) . . . . ?
 C10A C25A C26A C27A 2.0(11) . . . . ?
 C11A C10A C25A C24A 179.9(12) . . . . ?
 C11A C10A C25A C26A -1.0(18) . . . . ?
 C11A C12A C13A C14A 179.8(7) . . . . ?
 C11A C12A C13A C30A -1.7(8) . . . . ?
 C11A C28A C29A C30A -1.7(9) . . . . ?
 C12A C7A C8A C9A -1.8(8) . . . . ?
 C12A C7A C8A C19A 178.2(4) . . . . ?
 C12A C7A C16A C15A 0.5(6) . . . . ?
 C12A C7A C16A C17A -178.7(4) . . . . ?
 C12A C11A C28A C27A -178.5(7) . . . . ?
 C12A C11A C28A C29A 1.5(12) . . . . ?
 C12A C13A C14A C15A -1.5(8) . . . . ?
 C12A C13A C30A C29A 1.5(6) . . . . ?
 C13A C14A C15A C16A 2.8(7) . . . . ?
 C14A C13A C30A C29A -179.9(5) . . . . ?
 C14A C15A C16A C7A -2.4(6) . . . . ?
 C14A C15A C16A C17A 176.9(4) . . . . ?
 C15A C16A C17A C18A -179.1(4) . . . . ?
 C16A C7A C8A C9A 178.3(5) . . . . ?
 C16A C7A C8A C19A -1.6(7) . . . . ?
 C16A C7A C12A C11A -179.2(7) . . . . ?
 C16A C7A C12A C13A 0.8(7) . . . . ?
 C16A C17A C18A C19A -1.0(6) . . . . ?
 C17A C18A C19A C8A 0.5(6) . . . . ?
 C17A C18A C19A C20A 179.8(4) . . . . ?
 C18A C19A C20A C21A 178.9(4) . . . . ?
 C19A C8A C9A C10A -179.5(10) . . . . ?
 C19A C8A C9A C22A 0.4(9) . . . . ?
 C19A C20A C21A C22A 0.2(6) . . . . ?
 C20A C21A C22A C9A 1.8(7) . . . . ?
 C20A C21A C22A C23A -179.1(4) . . . . ?
 C21A C22A C23A C24A -178.6(4) . . . . ?
 C22A C9A C10A C11A -178.3(11) . . . . ?
 C22A C9A C10A C25A 0.4(18) . . . . ?
 C22A C23A C24A C25A 1.1(8) . . . . ?
 C23A C24A C25A C10A -1.9(11) . . . . ?
 C23A C24A C25A C26A 179.0(5) . . . . ?
 C24A C25A C26A C27A -178.9(5) . . . . ?
 C25A C10A C11A C12A 178.8(10) . . . . ?
 C25A C10A C11A C28A 0(2) . . . . ?
 C25A C26A C27A C28A -1.9(8) . . . . ?
 C26A C27A C28A C11A 0.5(8) . . . . ?
 C26A C27A C28A C29A -179.5(5) . . . . ?
 C27A C28A C29A C30A 178.3(4) . . . . ?
 C28A C11A C12A C7A -179.7(7) . . . . ?
 C28A C11A C12A C13A 0.2(12) . . . . ?
 C28A C29A C30A C13A 0.2(7) . . . . ?
 C30A C13A C14A C15A 180.0(4) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_site                              XU
_vrf_PLAT088_cu_240116lu_lgpz130644_0m
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.64 Note
RESPONSE: Structural disorder of the sample lead to the poor  
data / parameter ratio.
;
