data_cx1294
_audit_creation_date               2018-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number       '2018/1'
_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           'C58 H48 N4, C18 H10 O2, 4(F6 P)'
_chemical_formula_sum              'C76 H58 F24 N4 O2 P4'
_chemical_formula_weight           1639.14
_chemical_absolute_configuration   ?
_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'
 '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'
 'F' 'F' 0.0727 0.0534 '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'

_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        'tetragonal'
_space_group_IT_number             109
_space_group_name_H-M_alt          'I 41 m d'
_space_group_name_Hall             'I 4bw -2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z+1/2'
 '-y, x+1/2, z+1/4'
 'y+1/2, -x, z+3/4'
 'x, -y, z'
 '-x+1/2, y+1/2, z+1/2'
 '-y, -x+1/2, z+1/4'
 'y+1/2, x, z+3/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1, z+1'
 '-y+1/2, x+1, z+3/4'
 'y+1, -x+1/2, z+5/4'
 'x+1/2, -y+1/2, z+1/2'
 '-x+1, y+1, z+1'
 '-y+1/2, -x+1, z+3/4'
 'y+1, x+1/2, z+5/4'

_cell_length_a                     17.802(4)
_cell_length_b                     17.802(4)
_cell_length_c                     26.606(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       8432(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9916
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        58.592
_cell_measurement_theta_min        2.990
_shelx_estimated_absorpt_T_max     0.840
_shelx_estimated_absorpt_T_min     0.776
_exptl_absorpt_coefficient_mu      1.691
_exptl_absorpt_correction_T_max    0.7526
_exptl_absorpt_correction_T_min    0.6878
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0823 before and 0.0591 after correction. The Ratio of minimum to maximum transmission is 0.9139. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.291
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               3336
_exptl_crystal_recrystallization_method 
 'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max            0.158
_exptl_crystal_size_mid            0.142
_exptl_crystal_size_min            0.107
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0368
_diffrn_reflns_av_unetI/netI       0.0241
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         31
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              45607
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          65.187
_diffrn_reflns_theta_max           65.187
_diffrn_reflns_theta_min           2.987
_diffrn_ambient_temperature        99.99
_diffrn_detector_area_resol_mean   8
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_device_type    'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    'MX optics'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     microsource
_diffrn_standards_number           .
_reflns_Friedel_coverage           0.954
_reflns_Friedel_fraction_full      0.994
_reflns_Friedel_fraction_max       0.994
_reflns_number_gt                  3194
_reflns_number_total               3729
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (?, 2016)'
_computing_data_collection         'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction          'SAINT V8.38A (?, 2016)'
_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           0.196
_refine_diff_density_min           -0.394
_refine_diff_density_rms           0.041
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.30(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.053
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       408
_refine_ls_number_reflns           3729
_refine_ls_number_restraints       365
_refine_ls_R_factor_all            0.0662
_refine_ls_R_factor_gt             0.0583
_refine_ls_restrained_S_all        1.027
_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)+(0.1268P)²+2.5559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1758
_refine_ls_wR_factor_ref           0.1857
_refine_special_details
;
Distance restraints were imposed on the disordered carbon atoms.   The enhanced rigid-bond restraint (SHELX keyword RIGU) was applied globally. (Acta Cryst. A68 (2012) 448-451). The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.
Total solvent accessible volume / cell = 1495.1 Ang³ [17.7%]
Total electron count / cell = 479.6
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.70(6)
 0.30(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C13A_$1-C12A \\sim C13A-C12A \\sim C15-C14A_$1 \\sim C15-C14A \\sim C7A-C6
\\sim C7A_$1-C6 \\sim C9A-
 C8A \\sim C9A-C8A_$1
 with sigma of 0.01
 C8A-C7A_$1 \\sim C8A_$1-C7A \\sim C14A_$1-C13A \\sim C14A-C13A_$1
 with sigma of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: H3A(0.5) H3B(0.5) C7(0.25) C7A(0.25) H7A(0.25) C8(0.5) H8(0.5)
 C8A(0.25) H8A(0.25) C9(0.5) H9(0.5) C9A(0.25) C10(0.25) C10A(0.5) H10A(0.5)
 C11(0.25) C11A(0.5) H11A(0.5) C12(0.5) H12(0.5) C12A(0.25) C13(0.5) H13(0.5)
 C13A(0.25) H13A(0.25) C14(0.25) C14A(0.25) H14A(0.25) H18A(0.5) H18B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C18(H18A,H18B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C7A(H7A), C8(H8), C8A(H8A), C9(H9), C10A(H10A),
 C11A(H11A), C12(H12), C13(H13), C13A(H13A), C14A(H14A), C16(H16), C17(H17),
 C20(H20), C21(H21), C22(H22), C26(H26), C28(H28), C29(H29)
;
_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
 N1 N 0.6820(3) 1.000000 0.8871(2) 0.0708(14) Uani 1 2 d S TU P . .
 N2 N 0.6803(6) 1.000000 0.2946(3) 0.101(2) Uani 1 2 d S TU P . .
 C1 C 0.5385(3) 0.9340(3) 0.9474(3) 0.0900(18) Uani 1 1 d . U . . .
 H1 H 0.564693 0.887549 0.947668 0.108 Uiso 1 1 calc R . . . .
 C2 C 0.5783(4) 1.000000 0.9470(3) 0.0710(16) Uani 1 2 d S TU P . .
 C3 C 0.6627(5) 1.000000 0.9419(3) 0.084(2) Uani 1 2 d S TU P . .
 H3A H 0.683986 1.045095 0.958355 0.100 Uiso 0.5 1 calc R . . . .
 H3B H 0.683986 0.954904 0.958355 0.100 Uiso 0.5 1 calc R . . . .
 C4 C 0.6863(4) 0.9358(4) 0.8619(3) 0.0962(18) Uani 1 1 d . U . . .
 H4 H 0.684428 0.889604 0.879751 0.115 Uiso 1 1 calc R . . . .
 C5 C 0.6935(4) 0.9348(5) 0.8104(3) 0.110(2) Uani 1 1 d . U . . .
 H5 H 0.695948 0.887703 0.793671 0.132 Uiso 1 1 calc R . . . .
 C6 C 0.6973(5) 1.000000 0.7822(4) 0.104(3) Uani 1 2 d DS TU P . .
 C7 C 0.6958(11) 1.000000 0.7232(12) 0.069(5) Uani 0.5 2 d S TU P A 1
 C7A C 0.7034(13) 0.9671(12) 0.7310(7) 0.071(6) Uani 0.25 1 d D U . A 2
 H7A H 0.703353 0.915176 0.722704 0.085 Uiso 0.25 1 calc R . . A 2
 C8 C 0.6903(15) 0.9342(10) 0.6937(7) 0.143(9) Uani 0.5 1 d . U . A 1
 H8 H 0.681293 0.886829 0.708931 0.172 Uiso 0.5 1 calc R . . A 1
 C8A C 0.7091(11) 0.9738(14) 0.6978(7) 0.055(5) Uani 0.25 1 d D U . B 2
 H8A H 0.713651 0.922642 0.707612 0.066 Uiso 0.25 1 calc R . . B 2
 C9 C 0.6981(15) 0.9401(15) 0.6427(9) 0.120(6) Uani 0.5 1 d . U . A 1
 H9 H 0.708642 0.895069 0.624925 0.144 Uiso 0.5 1 calc R . . A 1
 C9A C 0.7074(9) 1.000000 0.6448(7) 0.076(4) Uani 0.5 2 d DS TU P B 2
 C10 C 0.6925(8) 1.000000 0.6168(9) 0.079(4) Uani 0.5 2 d S TU P A 1
 C10A C 0.7097(9) 1.0691(9) 0.6179(6) 0.084(3) Uani 0.5 1 d . U . B 2
 H10A H 0.709981 1.115806 0.635098 0.100 Uiso 0.5 1 calc R . . B 2
 C11 C 0.6984(11) 1.000000 0.5607(8) 0.072(4) Uani 0.5 2 d S TU P A 1
 C11A C 0.7115(6) 1.0664(8) 0.5682(5) 0.082(3) Uani 0.5 1 d . U . B 2
 H11A H 0.711983 1.112676 0.550420 0.099 Uiso 0.5 1 calc R . . B 2
 C12 C 0.6916(13) 0.9337(8) 0.5334(7) 0.124(6) Uani 0.5 1 d . U . A 1
 H12 H 0.687992 0.887405 0.551008 0.149 Uiso 0.5 1 calc R . . A 1
 C12A C 0.7128(13) 1.000000 0.5398(7) 0.088(6) Uani 0.5 2 d DS TU P B 2
 C13 C 0.6901(17) 0.9333(10) 0.4815(8) 0.133(7) Uani 0.5 1 d . U . A 1
 H13 H 0.688223 0.887329 0.463495 0.160 Uiso 0.5 1 calc R . . A 1
 C13A C 0.7126(10) 1.0266(15) 0.4868(8) 0.080(9) Uani 0.25 1 d D U . B 2
 H13A H 0.714295 1.078490 0.478440 0.097 Uiso 0.25 1 calc R . . B 2
 C14 C 0.6912(16) 1.000000 0.4568(10) 0.084(6) Uani 0.5 2 d S TU P A 1
 C14A C 0.7098(15) 1.0285(17) 0.4505(6) 0.068(5) Uani 0.25 1 d D U . A 2
 H14A H 0.716613 1.080296 0.457871 0.082 Uiso 0.25 1 calc R . . A 2
 C15 C 0.6951(6) 1.000000 0.3987(4) 0.111(3) Uani 1 2 d DS TU P . .
 C16 C 0.6962(5) 1.0645(6) 0.3722(3) 0.118(2) Uani 1 1 d . U . . .
 H16 H 0.704454 1.110625 0.389307 0.142 Uiso 1 1 calc R . . . .
 C17 C 0.6856(5) 1.0655(4) 0.3208(3) 0.114(3) Uani 1 1 d . U . . .
 H17 H 0.681967 1.112089 0.303650 0.136 Uiso 1 1 calc R . . . .
 C18 C 0.6627(7) 1.000000 0.2421(4) 0.099(3) Uani 1 2 d S TU P . .
 H18A H 0.684633 0.954949 0.225908 0.119 Uiso 0.5 1 calc R . . . .
 H18B H 0.684634 1.045051 0.225908 0.119 Uiso 0.5 1 calc R . . . .
 C19 C 0.5777(6) 1.000000 0.2351(3) 0.085(2) Uani 1 2 d S TU P . .
 C20 C 0.5372(4) 1.0659(3) 0.2339(3) 0.102(2) Uani 1 1 d . U . . .
 H20 H 0.563271 1.112494 0.233063 0.122 Uiso 1 1 calc R . . . .
 O1 O 0.500000 0.8493(3) 0.6322(3) 0.1030(18) Uani 1 2 d S TU P . .
 C21 C 0.500000 0.9621(7) 0.7700(4) 0.109(3) Uani 1 2 d S TU P . .
 H21 H 0.500000 0.935864 0.801102 0.130 Uiso 1 2 calc RS T P . .
 C22 C 0.500000 0.9224(6) 0.7258(4) 0.093(2) Uani 1 2 d S TU P . .
 H22 H 0.500000 0.869024 0.726261 0.112 Uiso 1 2 calc RS T P . .
 C23 C 0.500000 0.9611(5) 0.6801(3) 0.086(2) Uani 1 2 d S TU P . .
 C24 C 0.500000 0.9169(4) 0.6320(4) 0.0832(18) Uani 1 2 d S TU P . .
 C25 C 0.500000 0.9592(4) 0.5839(4) 0.0853(19) Uani 1 2 d S TU P . .
 C26 C 0.500000 0.9234(5) 0.5407(4) 0.093(2) Uani 1 2 d S TU P . .
 H26 H 0.500000 0.870064 0.541513 0.111 Uiso 1 2 calc RS T P . .
 C27 C 0.500000 0.9586(5) 0.4933(4) 0.088(2) Uani 1 2 d S TU P . .
 C28 C 0.500000 0.9217(7) 0.4471(4) 0.108(3) Uani 1 2 d S TU P . .
 H28 H 0.500000 0.868307 0.446468 0.130 Uiso 1 2 calc RS T P . .
 C29 C 0.500000 0.9603(7) 0.4024(4) 0.112(3) Uani 1 2 d S TU P . .
 H29 H 0.500000 0.933673 0.371475 0.135 Uiso 1 2 calc RS T P . .
 P1 P 0.73961(11) 0.72661(11) 0.71922(12) 0.1068(7) Uani 1 1 d . U . . .
 F1 F 0.7841(4) 0.8122(4) 0.7167(5) 0.096(3) Uani 0.495(16) 1 d . U . C 1
 F1A F 0.7710(6) 0.7753(9) 0.6809(6) 0.137(7) Uani 0.505(16) 1 d . U . C 2
 F2 F 0.7028(7) 0.6546(6) 0.7245(8) 0.129(5) Uani 0.495(16) 1 d . U . C 1
 F2A F 0.6988(15) 0.6533(14) 0.7518(9) 0.196(9) Uani 0.505(16) 1 d . U . C 2
 F3 F 0.7573(11) 0.7320(9) 0.7796(8) 0.129(5) Uani 0.495(16) 1 d . U . C 1
 F3A F 0.7522(10) 0.7647(12) 0.7662(7) 0.154(7) Uani 0.505(16) 1 d . U . C 2
 F4 F 0.6641(9) 0.7710(12) 0.7315(8) 0.114(5) Uani 0.495(16) 1 d . U . C 1
 F4A F 0.6576(11) 0.7571(14) 0.7115(8) 0.141(6) Uani 0.505(16) 1 d . U . C 2
 F5 F 0.7300(7) 0.7342(8) 0.6623(5) 0.131(5) Uani 0.495(16) 1 d . U . C 1
 F5A F 0.7153(9) 0.6640(13) 0.6682(7) 0.202(8) Uani 0.505(16) 1 d . U . C 2
 F6 F 0.8242(8) 0.6917(9) 0.7164(8) 0.090(3) Uani 0.495(16) 1 d . U . C 1
 F6A F 0.8064(13) 0.6773(12) 0.7174(14) 0.153(7) Uani 0.505(16) 1 d . U . C 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
 N1 C3 1.497(10) . ?
 N1 C4 1.328(7) . ?
 N1 C4 1.328(7) 5_575 ?
 N2 C17 1.361(8) . ?
 N2 C17 1.361(8) 5_575 ?
 N2 C18 1.433(13) . ?
 C1 C1 1.370(11) 14_544 ?
 C1 H1 0.9500 . ?
 C1 C2 1.372(7) . ?
 C2 C3 1.507(11) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C4 H4 0.9500 . ?
 C4 C5 1.376(10) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.385(10) . ?
 C6 C7 1.57(3) . ?
 C6 C7A 1.487(17) 5_575 ?
 C6 C7A 1.487(17) . ?
 C7 C8 1.41(2) . ?
 C7 C8 1.41(2) 5_575 ?
 C7A H7A 0.9500 . ?
 C7A C8A 1.38(2) 5_575 ?
 C8 H8 0.9500 . ?
 C8 C9 1.37(3) . ?
 C8A H8A 0.9500 . ?
 C8A C9A 1.487(16) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.27(2) . ?
 C9A C10A 1.423(19) 5_575 ?
 C9A C10A 1.42(2) . ?
 C10 C11 1.50(3) . ?
 C10A H10A 0.9500 . ?
 C10A C11A 1.32(2) . ?
 C11 C12 1.39(2) 5_575 ?
 C11 C12 1.39(2) . ?
 C11A H11A 0.9500 . ?
 C11A C12A 1.401(17) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.38(3) . ?
 C12A C13A 1.490(17) 5_575 ?
 C12A C13A 1.490(17) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.36(2) . ?
 C13A H13A 0.9500 . ?
 C13A C14A 1.38(2) 5_575 ?
 C14 C15 1.55(3) . ?
 C14A H14A 0.9500 . ?
 C14A C15 1.491(17) . ?
 C15 C16 1.349(10) 5_575 ?
 C15 C16 1.349(10) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.379(11) . ?
 C17 H17 0.9500 . ?
 C18 H18A 0.9900 . ?
 C18 H18B 0.9900 . ?
 C18 C19 1.525(15) . ?
 C19 C20 1.378(9) 5_575 ?
 C19 C20 1.378(9) . ?
 C20 C20 1.325(16) 14_544 ?
 C20 H20 0.9500 . ?
 O1 C24 1.204(10) . ?
 C21 C21 1.35(2) 10_564 ?
 C21 H21 0.9500 . ?
 C21 C22 1.373(15) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.397(12) . ?
 C23 C23 1.384(18) 10_564 ?
 C23 C24 1.505(13) . ?
 C24 C25 1.485(13) . ?
 C25 C25 1.452(16) 10_564 ?
 C25 C26 1.313(13) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.409(13) . ?
 C27 C27 1.473(17) 10_564 ?
 C27 C28 1.394(14) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.373(16) . ?
 C29 C29 1.41(2) 10_564 ?
 C29 H29 0.9500 . ?
 P1 F1 1.719(8) . ?
 P1 F1A 1.451(9) . ?
 P1 F2 1.447(10) . ?
 P1 F2A 1.728(17) . ?
 P1 F3 1.64(2) . ?
 P1 F3A 1.439(14) . ?
 P1 F4 1.594(16) . ?
 P1 F4A 1.57(2) . ?
 P1 F5 1.531(13) . ?
 P1 F5A 1.808(15) . ?
 P1 F6 1.631(15) . ?
 P1 F6A 1.48(3) . ?

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
 C4 N1 C3 120.4(4) 5_575 . ?
 C4 N1 C3 120.4(4) . . ?
 C4 N1 C4 118.8(8) 5_575 . ?
 C17 N2 C17 117.7(9) . 5_575 ?
 C17 N2 C18 121.0(5) 5_575 . ?
 C17 N2 C18 121.0(5) . . ?
 C1 C1 H1 119.4 14_544 . ?
 C1 C1 C2 121.1(3) 14_544 . ?
 C2 C1 H1 119.4 . . ?
 C1 C2 C1 117.7(7) . 5_575 ?
 C1 C2 C3 121.0(4) 5_575 . ?
 C1 C2 C3 121.0(4) . . ?
 N1 C3 C2 108.5(6) . . ?
 N1 C3 H3A 110.0 . . ?
 N1 C3 H3B 110.0 . . ?
 C2 C3 H3A 110.0 . . ?
 C2 C3 H3B 110.0 . . ?
 H3A C3 H3B 108.4 . . ?
 N1 C4 H4 119.3 . . ?
 N1 C4 C5 121.3(7) . . ?
 C5 C4 H4 119.3 . . ?
 C4 C5 H5 118.9 . . ?
 C4 C5 C6 122.3(8) . . ?
 C6 C5 H5 118.9 . . ?
 C5 C6 C5 113.9(10) . 5_575 ?
 C5 C6 C7 122.8(5) . . ?
 C5 C6 C7 122.8(5) 5_575 . ?
 C5 C6 C7A 146.2(10) . 5_575 ?
 C5 C6 C7A 99.8(9) . . ?
 C5 C6 C7A 99.8(9) 5_575 5_575 ?
 C5 C6 C7A 146.2(10) 5_575 . ?
 C8 C7 C6 123.9(13) 5_575 . ?
 C8 C7 C6 123.9(13) . . ?
 C8 C7 C8 112(3) 5_575 . ?
 C6 C7A H7A 126.5 . . ?
 C8A C7A C6 106.9(16) 5_575 . ?
 C8A C7A H7A 126.5 5_575 . ?
 C7 C8 H8 120.6 . . ?
 C9 C8 C7 119(2) . . ?
 C9 C8 H8 120.6 . . ?
 C7A C8A H8A 124.3 5_575 . ?
 C7A C8A C9A 111.5(17) 5_575 . ?
 C9A C8A H8A 124.3 . . ?
 C8 C9 H9 116.8 . . ?
 C10 C9 C8 126(2) . . ?
 C10 C9 H9 116.8 . . ?
 C8A C9A C8A 37(2) 5_575 . ?
 C10A C9A C8A 101.9(12) 5_575 . ?
 C10A C9A C8A 138.4(16) . . ?
 C10A C9A C10A 119.5(19) 5_575 . ?
 C9 C10 C9 114(3) 5_575 . ?
 C9 C10 C11 122.4(16) . . ?
 C9 C10 C11 122.4(16) 5_575 . ?
 C9A C10A H10A 120.9 . . ?
 C11A C10A C9A 118.1(15) . . ?
 C11A C10A H10A 120.9 . . ?
 C12 C11 C10 120.9(11) . . ?
 C12 C11 C10 120.9(11) 5_575 . ?
 C12 C11 C12 116(2) 5_575 . ?
 C10A C11A H11A 117.7 . . ?
 C10A C11A C12A 124.6(15) . . ?
 C12A C11A H11A 117.7 . . ?
 C11 C12 H12 119.1 . . ?
 C13 C12 C11 121.8(16) . . ?
 C13 C12 H12 119.1 . . ?
 C11A C12A C11A 114.9(18) 5_575 . ?
 C11A C12A C13A 104.0(13) . . ?
 C11A C12A C13A 141.1(16) 5_575 . ?
 C13A C12A C13A 37(2) 5_575 . ?
 C12 C13 H13 120.7 . . ?
 C14 C13 C12 118.7(19) . . ?
 C14 C13 H13 120.7 . . ?
 C12A C13A H13A 122.0 . . ?
 C14A C13A C12A 115.9(18) 5_575 . ?
 C14A C13A H13A 122.0 5_575 . ?
 C13 C14 C13 122(3) 5_575 . ?
 C13 C14 C15 119.0(14) 5_575 . ?
 C13 C14 C15 119.0(14) . . ?
 C13A C14A H14A 122.9 5_575 . ?
 C13A C14A C15 114(2) 5_575 . ?
 C15 C14A H14A 122.9 . . ?
 C16 C15 C14 121.6(5) . . ?
 C16 C15 C14 121.6(5) 5_575 . ?
 C16 C15 C14A 140.5(14) 5_575 . ?
 C16 C15 C14A 101.1(12) 5_575 5_575 ?
 C16 C15 C14A 101.1(12) . . ?
 C16 C15 C14A 140.5(14) . 5_575 ?
 C16 C15 C16 116.8(10) 5_575 . ?
 C15 C16 H16 119.1 . . ?
 C15 C16 C17 121.8(8) . . ?
 C17 C16 H16 119.1 . . ?
 N2 C17 C16 120.4(8) . . ?
 N2 C17 H17 119.8 . . ?
 C16 C17 H17 119.8 . . ?
 N2 C18 H18A 109.7 . . ?
 N2 C18 H18B 109.7 . . ?
 N2 C18 C19 109.6(8) . . ?
 H18A C18 H18B 108.2 . . ?
 C19 C18 H18A 109.7 . . ?
 C19 C18 H18B 109.7 . . ?
 C20 C19 C18 121.5(5) 5_575 . ?
 C20 C19 C18 121.5(5) . . ?
 C20 C19 C20 116.9(9) . 5_575 ?
 C19 C20 H20 119.2 . . ?
 C20 C20 C19 121.5(5) 14_544 . ?
 C20 C20 H20 119.2 14_544 . ?
 C21 C21 H21 119.5 10_564 . ?
 C21 C21 C22 121.0(6) 10_564 . ?
 C22 C21 H21 119.5 . . ?
 C21 C22 H22 120.3 . . ?
 C21 C22 C23 119.4(10) . . ?
 C23 C22 H22 120.3 . . ?
 C22 C23 C24 118.9(8) . . ?
 C23 C23 C22 119.6(6) 10_564 . ?
 C23 C23 C24 121.5(5) 10_564 . ?
 O1 C24 C23 121.3(8) . . ?
 O1 C24 C25 120.7(8) . . ?
 C25 C24 C23 118.0(7) . . ?
 C25 C25 C24 120.5(4) 10_564 . ?
 C26 C25 C24 120.5(7) . . ?
 C26 C25 C25 119.0(5) . 10_564 ?
 C25 C26 H26 117.7 . . ?
 C25 C26 C27 124.5(8) . . ?
 C27 C26 H26 117.7 . . ?
 C26 C27 C27 116.4(5) . 10_564 ?
 C28 C27 C26 125.4(9) . . ?
 C28 C27 C27 118.2(6) . 10_564 ?
 C27 C28 H28 119.1 . . ?
 C29 C28 C27 121.8(11) . . ?
 C29 C28 H28 119.1 . . ?
 C28 C29 C29 120.1(7) . 10_564 ?
 C28 C29 H29 120.0 . . ?
 C29 C29 H29 120.0 10_564 . ?
 F1A P1 F2A 165.1(12) . . ?
 F1A P1 F4A 93.4(10) . . ?
 F1A P1 F5A 86.1(11) . . ?
 F1A P1 F6A 91.2(13) . . ?
 F2 P1 F1 176.7(9) . . ?
 F2 P1 F3 92.5(9) . . ?
 F2 P1 F4 92.2(10) . . ?
 F2 P1 F5 97.1(9) . . ?
 F2 P1 F6 94.9(7) . . ?
 F2A P1 F5A 79.1(10) . . ?
 F3 P1 F1 84.2(7) . . ?
 F3A P1 F1A 105.6(11) . . ?
 F3A P1 F2A 89.2(13) . . ?
 F3A P1 F4A 95.5(10) . . ?
 F3A P1 F5A 168.3(12) . . ?
 F3A P1 F6A 100.5(14) . . ?
 F4 P1 F1 87.5(8) . . ?
 F4 P1 F3 86.1(9) . . ?
 F4 P1 F6 167.9(9) . . ?
 F4A P1 F2A 86.4(13) . . ?
 F4A P1 F5A 83.8(10) . . ?
 F5 P1 F1 86.3(7) . . ?
 F5 P1 F3 170.4(8) . . ?
 F5 P1 F4 93.7(8) . . ?
 F5 P1 F6 95.2(8) . . ?
 F6 P1 F1 84.9(6) . . ?
 F6 P1 F3 83.7(10) . . ?
 F6A P1 F2A 84.6(13) . . ?
 F6A P1 F4A 161.5(13) . . ?
 F6A P1 F5A 78.6(13) . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.341 374.4 119.7 ?
 2 0.000 0.500 0.591 374.4 119.7 ?
 3 0.500 0.000 0.091 374.4 119.7 ?
 4 0.500 0.500 0.841 374.4 119.7 ?

_olex2_date_sample_data_collection  2018-05-17
_olex2_date_sample_submission      2018-05-17
_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id  cx1294
_olex2_submission_special_instructions  'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.70(6)
 2 0.30(6)

