# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

data_yano059
_audit_creation_date              2018-10-23
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number      '2017/1'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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
'2(C30 H26 N4), 4(C7 F5 O2), 2(C7 H F5 O2), C H2 Cl2'
_chemical_formula_sum             'C103 H56 Cl2 F30 N8 O12'
_chemical_formula_weight          2238.45
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C H N O F'
_chemical_oxdiff_usercomment      'PyPP-F5 Benzoic acid'
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'
 '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'
 'O' 'O' 0.0106 0.0060 '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       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    13.6508(15)
_cell_length_b                    13.6780(10)
_cell_length_c                    13.7140(13)
_cell_angle_alpha                 80.163(7)
_cell_angle_beta                  74.923(9)
_cell_angle_gamma                 71.683(8)
_cell_volume                      2336.1(4)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     3340
_cell_measurement_temperature     123
_cell_measurement_theta_max       24.6870
_cell_measurement_theta_min       2.8820
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.200
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_correction_T_min   0.97430
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             yellow
_exptl_crystal_colour_primary     yellow
_exptl_crystal_density_diffrn     1.591
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        block
_exptl_crystal_F_000              1130
_exptl_crystal_size_max           0.3
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.05
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0626
_diffrn_reflns_av_unetI/netI      0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_number             21230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.372
_diffrn_reflns_theta_min          2.467
_diffrn_ambient_temperature       123
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -74.00 119.00   1.00   90.00    --   30.00  54.00-150.00  193
  2  ω    -73.00  32.00   1.00   90.00    --   30.00  54.00 -30.00  105
  3  ω    -73.00  31.00   1.00   90.00    --   30.00  54.00  90.00  104
  4  ω    -74.00  32.00   1.00   90.00    --   30.00  54.00-150.00  106
;
_diffrn_measurement_device        'two-circle diffractometer'
_diffrn_measurement_device_type   'XtaLAB Mini (JP)'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0119261000
_diffrn_orient_matrix_UB_12       -0.0531751000
_diffrn_orient_matrix_UB_13       -0.0063872000
_diffrn_orient_matrix_UB_21       -0.0071542000
_diffrn_orient_matrix_UB_22       -0.0121915000
_diffrn_orient_matrix_UB_23       0.0533006000
_diffrn_orient_matrix_UB_31       -0.0543666000
_diffrn_orient_matrix_UB_32       0.0060077000
_diffrn_orient_matrix_UB_33       0.0038452000
_diffrn_oxdiff_ac3_digest_frames
;
01b2afb6fe91ebece952e038d1c831cc3f0050866d5
;
_diffrn_oxdiff_ac3_digest_hkl
;
018d06bed343ade67bfdc61ada7f8acc3adbd7
;
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_source_type               'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5618
_reflns_number_total              9521
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_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        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_collection        'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_data_reduction         'CrysAlisPro 1.171.39.34a (Rigaku OD, 2017)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.332
_refine_diff_density_min          -0.339
_refine_diff_density_rms          0.072
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.062
_refine_ls_hydrogen_treatment     mixed
_refine_ls_matrix_type            full
_refine_ls_number_parameters      726
_refine_ls_number_reflns          9521
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1199
_refine_ls_R_factor_gt            0.0630
_refine_ls_restrained_S_all       1.062
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1809
_refine_ls_wR_factor_ref          0.2146
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1B(0.5) Cl2B(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C28(H28), C29(H29)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens    mixed
_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
 N1 N 0.9650(2) 0.0187(2) 0.8841(2) 0.0209(7) Uani 1 1 d . . . . .
 N2 N 0.7039(2) -0.0157(2) 0.7765(2) 0.0221(7) Uani 1 1 d . . . . .
 H2 H 0.667(3) 0.039(3) 0.725(3) 0.023(10) Uiso 1 1 d . . . . .
 C1 C 1.0166(3) 0.0282(3) 0.9551(3) 0.0209(8) Uani 1 1 d . . . . .
 C2 C 0.9005(3) -0.0453(3) 0.9312(3) 0.0216(8) Uani 1 1 d . . . . .
 C3 C 0.9100(3) -0.0747(3) 1.0309(3) 0.0216(8) Uani 1 1 d . . . . .
 H3 H 0.874470 -0.117480 1.079757 0.026 Uiso 1 1 calc R . . . .
 C4 C 0.8274(3) -0.0678(3) 0.8832(3) 0.0205(8) Uani 1 1 d . . . . .
 C5 C 0.7726(3) 0.0059(3) 0.8176(3) 0.0227(8) Uani 1 1 d . . . . .
 H5 H 0.784308 0.072299 0.801904 0.027 Uiso 1 1 calc R . . . .
 C6 C 0.6830(3) -0.1074(3) 0.7975(3) 0.0240(9) Uani 1 1 d . . . . .
 H6 H 0.633556 -0.120332 0.767409 0.029 Uiso 1 1 calc R . . . .
 C7 C 0.7330(3) -0.1825(3) 0.8625(3) 0.0262(9) Uani 1 1 d . . . . .
 H7 H 0.717783 -0.247285 0.878524 0.031 Uiso 1 1 calc R . . . .
 C8 C 0.8060(3) -0.1629(3) 0.9046(3) 0.0242(9) Uani 1 1 d . . . . .
 H8 H 0.841914 -0.215117 0.948716 0.029 Uiso 1 1 calc R . . . .
 C9 C 0.9989(3) 0.0439(3) 0.7771(3) 0.0217(8) Uani 1 1 d . . . . .
 C10 C 1.0176(3) -0.0260(3) 0.7082(3) 0.0229(8) Uani 1 1 d . . . . .
 H10 H 1.003060 -0.090771 0.729954 0.027 Uiso 1 1 calc R . . . .
 C11 C 1.0581(3) -0.0004(3) 0.6066(3) 0.0274(9) Uani 1 1 d . . . . .
 H11 H 1.069607 -0.048064 0.559020 0.033 Uiso 1 1 calc R . . . .
 C12 C 1.0823(3) 0.0919(4) 0.5723(3) 0.0341(10) Uani 1 1 d . . . . .
 C13 C 1.0616(4) 0.1610(4) 0.6429(3) 0.0367(11) Uani 1 1 d . . . . .
 H13 H 1.076734 0.225496 0.621083 0.044 Uiso 1 1 calc R . . . .
 C14 C 1.0193(3) 0.1386(3) 0.7443(3) 0.0287(9) Uani 1 1 d . . . . .
 H14 H 1.004259 0.187786 0.791236 0.034 Uiso 1 1 calc R . . . .
 C15 C 1.1319(5) 0.1152(5) 0.4612(4) 0.0599(16) Uani 1 1 d . . . . .
 H15A H 1.208314 0.102069 0.452794 0.090 Uiso 1 1 calc GR . . . .
 H15B H 1.100519 0.187927 0.439184 0.090 Uiso 1 1 calc GR . . . .
 H15C H 1.118804 0.070702 0.419981 0.090 Uiso 1 1 calc GR . . . .
 N3 N 0.4690(2) 0.8849(2) 0.0075(2) 0.0203(7) Uani 1 1 d . . . . .
 N4 N 0.2187(2) 0.7957(3) -0.0606(2) 0.0218(7) Uani 1 1 d . . . . .
 H4 H 0.181(4) 0.752(4) -0.009(4) 0.044(14) Uiso 1 1 d . . . . .
 C16 C 0.5150(3) 0.9540(3) 0.0294(3) 0.0204(8) Uani 1 1 d . . . . .
 C17 C 0.4109(3) 0.9377(3) -0.0655(3) 0.0184(8) Uani 1 1 d . . . . .
 C18 C 0.4188(3) 1.0372(3) -0.0889(3) 0.0224(8) Uani 1 1 d . . . . .
 H18 H 0.386457 1.089147 -0.135519 0.027 Uiso 1 1 calc R . . . .
 C19 C 0.3409(3) 0.8940(3) -0.0982(3) 0.0195(8) Uani 1 1 d . . . . .
 C20 C 0.2866(3) 0.8317(3) -0.0316(3) 0.0222(8) Uani 1 1 d . . . . .
 H20 H 0.297154 0.813886 0.035676 0.027 Uiso 1 1 calc R . . . .
 C21 C 0.1991(3) 0.8197(3) -0.1539(3) 0.0246(9) Uani 1 1 d . . . . .
 H21 H 0.150353 0.793306 -0.172058 0.029 Uiso 1 1 calc R . . . .
 C22 C 0.2502(3) 0.8827(3) -0.2231(3) 0.0260(9) Uani 1 1 d . . . . .
 H22 H 0.236361 0.901035 -0.289221 0.031 Uiso 1 1 calc R . . . .
 C23 C 0.3222(3) 0.9194(3) -0.1958(3) 0.0222(8) Uani 1 1 d . . . . .
 H23 H 0.358789 0.961937 -0.243766 0.027 Uiso 1 1 calc R . . . .
 C24 C 0.5007(3) 0.7761(3) 0.0365(3) 0.0196(8) Uani 1 1 d . . . . .
 C25 C 0.5328(3) 0.7063(3) -0.0362(3) 0.0251(9) Uani 1 1 d . . . . .
 H25 H 0.530240 0.730070 -0.104969 0.030 Uiso 1 1 calc R . . . .
 C26 C 0.5691(3) 0.6005(3) -0.0066(3) 0.0268(9) Uani 1 1 d . . . . .
 H26 H 0.590378 0.552531 -0.055936 0.032 Uiso 1 1 calc R . . . .
 C27 C 0.5746(3) 0.5637(3) 0.0941(3) 0.0294(10) Uani 1 1 d . . . . .
 C28 C 0.5400(3) 0.6358(3) 0.1648(3) 0.0289(9) Uani 1 1 d . . . . .
 H28 H 0.541745 0.612406 0.233799 0.035 Uiso 1 1 calc R . . . .
 C29 C 0.5031(3) 0.7408(3) 0.1373(3) 0.0239(9) Uani 1 1 d . . . . .
 H29 H 0.479534 0.788519 0.187082 0.029 Uiso 1 1 calc R . . . .
 C30 C 0.6188(4) 0.4504(3) 0.1232(4) 0.0435(12) Uani 1 1 d . . . . .
 H30A H 0.691306 0.436782 0.131327 0.065 Uiso 1 1 calc GR . . . .
 H30B H 0.619114 0.410606 0.070047 0.065 Uiso 1 1 calc GR . . . .
 H30C H 0.574912 0.429678 0.187388 0.065 Uiso 1 1 calc GR . . . .
 F2A F 0.3295(2) 0.2094(2) 0.71220(19) 0.0432(7) Uani 1 1 d . . . . .
 F3A F 0.19643(19) 0.3306(2) 0.5961(2) 0.0496(7) Uani 1 1 d . . . . .
 F4A F 0.2556(2) 0.3333(2) 0.3913(2) 0.0539(8) Uani 1 1 d . . . . .
 F5A F 0.4552(2) 0.2301(2) 0.30200(19) 0.0467(7) Uani 1 1 d . . . . .
 F6A F 0.59028(18) 0.1125(2) 0.42015(18) 0.0382(6) Uani 1 1 d . . . . .
 O1A O 0.5997(2) 0.1226(2) 0.6567(2) 0.0308(7) Uani 1 1 d . . . . .
 O2A O 0.5288(3) -0.0030(2) 0.6561(2) 0.0403(8) Uani 1 1 d . . . . .
 C1A C 0.4632(3) 0.1579(3) 0.5677(3) 0.0236(9) Uani 1 1 d . . . . .
 C2A C 0.3627(3) 0.2130(3) 0.6101(3) 0.0268(9) Uani 1 1 d . . . . .
 C3A C 0.2928(3) 0.2747(3) 0.5527(4) 0.0321(10) Uani 1 1 d . . . . .
 C4A C 0.3242(4) 0.2773(3) 0.4478(4) 0.0353(11) Uani 1 1 d . . . . .
 C5A C 0.4245(4) 0.2249(3) 0.4034(3) 0.0316(10) Uani 1 1 d . . . . .
 C6A C 0.4929(3) 0.1642(3) 0.4641(3) 0.0274(9) Uani 1 1 d . . . . .
 C7A C 0.5375(3) 0.0837(3) 0.6327(3) 0.0242(9) Uani 1 1 d . . . . .
 F16A F 0.3649(2) 0.48075(18) 0.3244(2) 0.0385(6) Uani 1 1 d . . . . .
 F17A F 0.4215(2) 0.4464(2) 0.5043(2) 0.0433(7) Uani 1 1 d . . . . .
 F18A F 0.3692(2) 0.6031(2) 0.62143(19) 0.0455(7) Uani 1 1 d . . . . .
 F19A F 0.2517(2) 0.7931(2) 0.56288(19) 0.0442(7) Uani 1 1 d . . . . .
 F20A F 0.18810(19) 0.82912(19) 0.38772(18) 0.0350(6) Uani 1 1 d . . . . .
 O5A O 0.1976(3) 0.6060(2) 0.2382(2) 0.0370(8) Uani 1 1 d . . . . .
 H5A H 0.174(4) 0.619(4) 0.178(4) 0.056(16) Uiso 1 1 d . . . . .
 O6A O 0.2410(2) 0.7551(2) 0.1970(2) 0.0311(7) Uani 1 1 d . . . . .
 C15A C 0.2728(3) 0.6561(3) 0.3511(3) 0.0257(9) Uani 1 1 d . . . . .
 C16A C 0.3333(3) 0.5598(3) 0.3833(3) 0.0263(9) Uani 1 1 d . . . . .
 C17A C 0.3648(3) 0.5410(3) 0.4729(3) 0.0308(10) Uani 1 1 d . . . . .
 C18A C 0.3385(3) 0.6203(4) 0.5333(3) 0.0311(10) Uani 1 1 d . . . . .
 C19A C 0.2797(3) 0.7172(3) 0.5029(3) 0.0308(10) Uani 1 1 d . . . . .
 C20A C 0.2478(3) 0.7342(3) 0.4128(3) 0.0250(9) Uani 1 1 d . . . . .
 C21A C 0.2367(3) 0.6782(3) 0.2528(3) 0.0252(9) Uani 1 1 d . . . . .
 F9A F 0.17001(19) 0.4413(2) 0.1213(2) 0.0468(7) Uani 1 1 d . . . . .
 F10A F 0.0715(2) 0.3133(2) 0.2535(2) 0.0573(9) Uani 1 1 d . . . . .
 F11A F -0.1396(2) 0.3680(2) 0.3129(2) 0.0473(7) Uani 1 1 d . . . . .
 F12A F -0.25594(19) 0.5580(2) 0.2508(2) 0.0524(8) Uani 1 1 d . . . . .
 F13A F -0.16078(19) 0.6881(2) 0.1190(2) 0.0478(7) Uani 1 1 d . . . . .
 O3A O 0.1308(2) 0.6661(2) 0.0720(2) 0.0291(7) Uani 1 1 d . . . . .
 O4A O 0.0375(2) 0.6706(2) -0.0413(2) 0.0320(7) Uani 1 1 d . . . . .
 C8A C 0.0082(3) 0.5683(3) 0.1151(3) 0.0237(9) Uani 1 1 d . . . . .
 C9A C 0.0646(3) 0.4721(3) 0.1523(3) 0.0272(9) Uani 1 1 d . . . . .
 C10A C 0.0157(4) 0.4065(3) 0.2194(3) 0.0338(10) Uani 1 1 d . . . . .
 C11A C -0.0922(3) 0.4352(3) 0.2504(3) 0.0313(10) Uani 1 1 d . . . . .
 C12A C -0.1506(3) 0.5291(4) 0.2168(3) 0.0320(10) Uani 1 1 d . . . . .
 C13A C -0.1011(3) 0.5954(3) 0.1499(3) 0.0293(9) Uani 1 1 d . . . . .
 C14A C 0.0626(3) 0.6404(3) 0.0405(3) 0.0247(9) Uani 1 1 d . . . . .
 Cl1B Cl 0.0486(9) 0.5726(10) 0.5063(8) 0.084(3) Uani 0.5 1 d . . P A -1
 Cl2B Cl -0.0480(6) 0.4173(8) 0.4909(5) 0.050(2) Uani 0.5 1 d . . P A -1
 C1B C -0.0291(8) 0.4872(8) 0.5705(7) 0.043(2) Uani 0.5 1 d . . P A -1
 H1BA H 0.006782 0.439599 0.621762 0.051 Uiso 0.5 1 calc R . P A -1
 H1BB H -0.098662 0.528405 0.606673 0.051 Uiso 0.5 1 calc R . P A -1


_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
 N1 C1 1.385(5) . ?
 N1 C2 1.398(5) . ?
 N1 C9 1.436(5) . ?
 N2 H2 1.04(4) . ?
 N2 C5 1.339(5) . ?
 N2 C6 1.340(5) . ?
 C1 C1 1.385(8) 2_757 ?
 C1 C3 1.409(5) 2_757 ?
 C2 C3 1.385(5) . ?
 C2 C4 1.458(5) . ?
 C3 H3 0.9500 . ?
 C4 C5 1.397(5) . ?
 C4 C8 1.388(5) . ?
 C5 H5 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C7 1.371(6) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.386(6) . ?
 C8 H8 0.9500 . ?
 C9 C10 1.379(5) . ?
 C9 C14 1.386(6) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.387(5) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.379(6) . ?
 C12 C13 1.383(7) . ?
 C12 C15 1.521(6) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.382(6) . ?
 C14 H14 0.9500 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 N3 C16 1.395(5) . ?
 N3 C17 1.399(5) . ?
 N3 C24 1.430(5) . ?
 N4 H4 0.99(5) . ?
 N4 C20 1.343(5) . ?
 N4 C21 1.341(5) . ?
 C16 C16 1.380(7) 2_675 ?
 C16 C18 1.408(5) 2_675 ?
 C17 C18 1.376(5) . ?
 C17 C19 1.465(5) . ?
 C18 H18 0.9500 . ?
 C19 C20 1.375(5) . ?
 C19 C23 1.392(5) . ?
 C20 H20 0.9500 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.372(6) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.387(5) . ?
 C23 H23 0.9500 . ?
 C24 C25 1.390(5) . ?
 C24 C29 1.389(5) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.399(6) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.399(6) . ?
 C27 C28 1.389(6) . ?
 C27 C30 1.502(6) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.385(6) . ?
 C29 H29 0.9500 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 F2A C2A 1.352(5) . ?
 F3A C3A 1.336(5) . ?
 F4A C4A 1.337(5) . ?
 F5A C5A 1.340(5) . ?
 F6A C6A 1.329(5) . ?
 O1A C7A 1.265(5) . ?
 O2A C7A 1.210(5) . ?
 C1A C2A 1.369(6) . ?
 C1A C6A 1.368(6) . ?
 C1A C7A 1.539(5) . ?
 C2A C3A 1.379(6) . ?
 C3A C4A 1.387(7) . ?
 C4A C5A 1.363(6) . ?
 C5A C6A 1.392(6) . ?
 F16A C16A 1.354(5) . ?
 F17A C17A 1.346(5) . ?
 F18A C18A 1.339(5) . ?
 F19A C19A 1.334(5) . ?
 F20A C20A 1.341(4) . ?
 O5A H5A 0.93(6) . ?
 O5A C21A 1.324(5) . ?
 O6A C21A 1.199(5) . ?
 C15A C16A 1.385(6) . ?
 C15A C20A 1.380(6) . ?
 C15A C21A 1.504(6) . ?
 C16A C17A 1.363(6) . ?
 C17A C18A 1.378(6) . ?
 C18A C19A 1.376(6) . ?
 C19A C20A 1.373(6) . ?
 F9A C9A 1.338(5) . ?
 F10A C10A 1.340(5) . ?
 F11A C11A 1.348(5) . ?
 F12A C12A 1.341(5) . ?
 F13A C13A 1.342(5) . ?
 O3A C14A 1.283(5) . ?
 O4A C14A 1.224(5) . ?
 C8A C9A 1.387(6) . ?
 C8A C13A 1.390(6) . ?
 C8A C14A 1.513(5) . ?
 C9A C10A 1.368(6) . ?
 C10A C11A 1.368(6) . ?
 C11A C12A 1.357(6) . ?
 C12A C13A 1.378(6) . ?
 Cl1B C1B 1.789(15) . ?
 Cl2B C1B 1.683(13) . ?
 C1B H1BA 0.9900 . ?
 C1B H1BB 0.9900 . ?

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
 C1 N1 C2 107.1(3) . . ?
 C1 N1 C9 123.3(3) . . ?
 C2 N1 C9 127.0(3) . . ?
 C5 N2 H2 119(2) . . ?
 C5 N2 C6 121.9(3) . . ?
 C6 N2 H2 119(2) . . ?
 N1 C1 C1 108.2(4) . 2_757 ?
 N1 C1 C3 142.8(4) . 2_757 ?
 C1 C1 C3 109.0(4) 2_757 2_757 ?
 N1 C2 C4 123.6(3) . . ?
 C3 C2 N1 109.8(3) . . ?
 C3 C2 C4 126.3(4) . . ?
 C1 C3 H3 127.1 2_757 . ?
 C2 C3 C1 105.9(3) . 2_757 ?
 C2 C3 H3 127.1 . . ?
 C5 C4 C2 122.1(3) . . ?
 C8 C4 C2 120.9(3) . . ?
 C8 C4 C5 117.0(3) . . ?
 N2 C5 C4 121.0(4) . . ?
 N2 C5 H5 119.5 . . ?
 C4 C5 H5 119.5 . . ?
 N2 C6 H6 120.0 . . ?
 N2 C6 C7 120.0(4) . . ?
 C7 C6 H6 120.0 . . ?
 C6 C7 H7 120.4 . . ?
 C6 C7 C8 119.3(4) . . ?
 C8 C7 H7 120.4 . . ?
 C4 C8 H8 119.6 . . ?
 C7 C8 C4 120.8(4) . . ?
 C7 C8 H8 119.6 . . ?
 C10 C9 N1 121.6(4) . . ?
 C10 C9 C14 120.0(4) . . ?
 C14 C9 N1 118.3(3) . . ?
 C9 C10 H10 120.5 . . ?
 C9 C10 C11 119.0(4) . . ?
 C11 C10 H10 120.5 . . ?
 C10 C11 H11 118.9 . . ?
 C12 C11 C10 122.2(4) . . ?
 C12 C11 H11 118.9 . . ?
 C11 C12 C13 117.5(4) . . ?
 C11 C12 C15 120.9(4) . . ?
 C13 C12 C15 121.6(4) . . ?
 C12 C13 H13 119.2 . . ?
 C14 C13 C12 121.6(4) . . ?
 C14 C13 H13 119.2 . . ?
 C9 C14 H14 120.2 . . ?
 C13 C14 C9 119.6(4) . . ?
 C13 C14 H14 120.2 . . ?
 C12 C15 H15A 109.5 . . ?
 C12 C15 H15B 109.5 . . ?
 C12 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C16 N3 C17 106.6(3) . . ?
 C16 N3 C24 123.3(3) . . ?
 C17 N3 C24 128.2(3) . . ?
 C20 N4 H4 118(3) . . ?
 C21 N4 H4 120(3) . . ?
 C21 N4 C20 122.3(4) . . ?
 N3 C16 C18 142.6(4) . 2_675 ?
 C16 C16 N3 107.8(4) 2_675 . ?
 C16 C16 C18 109.6(4) 2_675 2_675 ?
 N3 C17 C19 122.3(3) . . ?
 C18 C17 N3 110.4(3) . . ?
 C18 C17 C19 126.7(3) . . ?
 C16 C18 H18 127.2 2_675 . ?
 C17 C18 C16 105.6(3) . 2_675 ?
 C17 C18 H18 127.2 . . ?
 C20 C19 C17 120.9(3) . . ?
 C20 C19 C23 117.9(3) . . ?
 C23 C19 C17 121.1(3) . . ?
 N4 C20 C19 120.8(4) . . ?
 N4 C20 H20 119.6 . . ?
 C19 C20 H20 119.6 . . ?
 N4 C21 H21 120.3 . . ?
 N4 C21 C22 119.4(4) . . ?
 C22 C21 H21 120.3 . . ?
 C21 C22 H22 120.2 . . ?
 C21 C22 C23 119.5(4) . . ?
 C23 C22 H22 120.2 . . ?
 C19 C23 H23 119.9 . . ?
 C22 C23 C19 120.2(4) . . ?
 C22 C23 H23 119.9 . . ?
 C25 C24 N3 120.2(3) . . ?
 C29 C24 N3 119.4(3) . . ?
 C29 C24 C25 120.3(4) . . ?
 C24 C25 H25 120.5 . . ?
 C24 C25 C26 119.0(4) . . ?
 C26 C25 H25 120.5 . . ?
 C25 C26 H26 119.3 . . ?
 C27 C26 C25 121.5(4) . . ?
 C27 C26 H26 119.3 . . ?
 C26 C27 C30 120.6(4) . . ?
 C28 C27 C26 117.7(4) . . ?
 C28 C27 C30 121.6(4) . . ?
 C27 C28 H28 119.1 . . ?
 C29 C28 C27 121.7(4) . . ?
 C29 C28 H28 119.1 . . ?
 C24 C29 H29 120.1 . . ?
 C28 C29 C24 119.7(4) . . ?
 C28 C29 H29 120.1 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C2A C1A C7A 121.8(3) . . ?
 C6A C1A C2A 117.5(4) . . ?
 C6A C1A C7A 120.4(3) . . ?
 F2A C2A C1A 119.8(3) . . ?
 F2A C2A C3A 117.6(4) . . ?
 C1A C2A C3A 122.6(4) . . ?
 F3A C3A C2A 121.3(4) . . ?
 F3A C3A C4A 120.1(4) . . ?
 C2A C3A C4A 118.6(4) . . ?
 F4A C4A C3A 119.2(4) . . ?
 F4A C4A C5A 120.7(4) . . ?
 C5A C4A C3A 120.1(4) . . ?
 F5A C5A C4A 119.8(4) . . ?
 F5A C5A C6A 120.7(4) . . ?
 C4A C5A C6A 119.4(4) . . ?
 F6A C6A C1A 119.2(3) . . ?
 F6A C6A C5A 119.1(4) . . ?
 C1A C6A C5A 121.7(4) . . ?
 O1A C7A C1A 115.0(3) . . ?
 O2A C7A O1A 127.9(4) . . ?
 O2A C7A C1A 117.1(3) . . ?
 C21A O5A H5A 114(3) . . ?
 C16A C15A C21A 123.1(4) . . ?
 C20A C15A C16A 116.8(4) . . ?
 C20A C15A C21A 120.0(4) . . ?
 F16A C16A C15A 120.1(4) . . ?
 F16A C16A C17A 117.6(4) . . ?
 C17A C16A C15A 122.3(4) . . ?
 F17A C17A C16A 121.6(4) . . ?
 F17A C17A C18A 118.7(4) . . ?
 C16A C17A C18A 119.7(4) . . ?
 F18A C18A C17A 120.4(4) . . ?
 F18A C18A C19A 120.2(4) . . ?
 C19A C18A C17A 119.4(4) . . ?
 F19A C19A C18A 119.3(4) . . ?
 F19A C19A C20A 120.7(4) . . ?
 C20A C19A C18A 119.9(4) . . ?
 F20A C20A C15A 120.4(4) . . ?
 F20A C20A C19A 117.7(4) . . ?
 C19A C20A C15A 121.8(4) . . ?
 O5A C21A C15A 112.7(3) . . ?
 O6A C21A O5A 125.2(4) . . ?
 O6A C21A C15A 122.2(3) . . ?
 C9A C8A C13A 116.6(4) . . ?
 C9A C8A C14A 121.8(3) . . ?
 C13A C8A C14A 121.6(4) . . ?
 F9A C9A C8A 119.5(3) . . ?
 F9A C9A C10A 118.5(4) . . ?
 C10A C9A C8A 122.0(4) . . ?
 F10A C10A C9A 121.1(4) . . ?
 F10A C10A C11A 119.2(4) . . ?
 C11A C10A C9A 119.6(4) . . ?
 F11A C11A C10A 119.0(4) . . ?
 F11A C11A C12A 120.5(4) . . ?
 C12A C11A C10A 120.4(4) . . ?
 F12A C12A C11A 119.9(4) . . ?
 F12A C12A C13A 120.3(4) . . ?
 C11A C12A C13A 119.8(4) . . ?
 F13A C13A C8A 120.0(4) . . ?
 F13A C13A C12A 118.4(4) . . ?
 C12A C13A C8A 121.5(4) . . ?
 O3A C14A C8A 114.7(3) . . ?
 O4A C14A O3A 125.9(4) . . ?
 O4A C14A C8A 119.3(4) . . ?
 Cl1B C1B H1BA 109.1 . . ?
 Cl1B C1B H1BB 109.1 . . ?
 Cl2B C1B Cl1B 112.6(8) . . ?
 Cl2B C1B H1BA 109.1 . . ?
 Cl2B C1B H1BB 109.1 . . ?
 H1BA C1B H1BB 107.8 . . ?

_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 1.088
_oxdiff_exptl_absorpt_empirical_full_min 0.943
