data_4PF6
_audit_creation_date               2018-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number       '2014/7'
_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           '4(F6 P), C40 H32 N12, 7(C2 H3 N)'
_chemical_formula_sum              'C54 H53 F24 N19 P4'
_chemical_formula_weight           1548.03
_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'
 '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        '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                     17.4620(7)
_cell_length_b                     20.4049(7)
_cell_length_c                     19.1126(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90.954(2)
_cell_angle_gamma                  90
_cell_volume                       6809.1(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9961
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        64.99
_cell_measurement_theta_min        3.17
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.094
_exptl_absorpt_correction_T_max    0.7526
_exptl_absorpt_correction_T_min    0.6142
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0822 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.8161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_density_diffrn      1.510
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3144
_exptl_crystal_size_max            0.270
_exptl_crystal_size_mid            0.129
_exptl_crystal_size_min            0.089
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0476
_diffrn_reflns_av_unetI/netI       0.0403
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         20
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         23
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              42608
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          65.085
_diffrn_reflns_theta_max           65.085
_diffrn_reflns_theta_min           3.168
_diffrn_ambient_temperature        100.05
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  9251
_reflns_number_total               11524
_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 V8.38A (?, 2016)'
_computing_data_collection         ?
_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           1.199
_refine_diff_density_min           -0.556
_refine_diff_density_rms           0.088
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       917
_refine_ls_number_reflns           11524
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0764
_refine_ls_R_factor_gt             0.0628
_refine_ls_restrained_S_all        1.045
_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)+(0.0910P)²+9.9100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1657
_refine_ls_wR_factor_ref           0.1770
_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.a Secondary CH2 refined with riding coordinates:
 C01S(H01A,H01B), C01X(H01G,H01I), C026(H02A,H02B), C02A(H02C,H02D)
2.b Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O), C01P(H01P), C01R(H01R),
 C01T(H01T), C01U(H01U), C01V(H01V), C01Y(H01Y), C020(H020), C021(H021),
 C022(H022), C023(H023), C025(H025), C027(H027), C028(H028), C029(H029)
2.c Idealised Me refined as rotating group:
 C02H(H02E,H02F,H02G), C02N(H02N,H02O,H02P), C02P(H02H,H02I,H02J), C02Q(H02Q,
 H02R,H02S), C02R(H02T,H02U,H02V), C02S(H02W,H02X,H02Y), C02T(H02K,H02L,H02M)
;
_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
 P001 P 0.13287(5) 0.56416(4) 0.57141(4) 0.0320(2) Uani 1 1 d . . . . .
 P002 P 0.60921(5) 0.51993(5) 0.09877(5) 0.0362(2) Uani 1 1 d . . . . .
 P003 P 0.10946(5) 0.58887(5) 0.08522(5) 0.0378(2) Uani 1 1 d . . . . .
 P004 P 0.42491(8) 0.71289(5) 0.31844(7) 0.0613(3) Uani 1 1 d . . . . .
 F005 F 0.15121(12) 0.52844(10) 0.64461(10) 0.0393(5) Uani 1 1 d . . . . .
 F006 F 0.05041(11) 0.58531(10) 0.60052(11) 0.0412(5) Uani 1 1 d . . . . .
 F007 F 0.09624(13) 0.49756(10) 0.54146(11) 0.0434(5) Uani 1 1 d . . . . .
 F008 F 0.16897(12) 0.63039(10) 0.60224(11) 0.0427(5) Uani 1 1 d . . . . .
 F009 F 0.11360(13) 0.59988(11) 0.49901(11) 0.0459(5) Uani 1 1 d . . . . .
 F00A F 0.04804(12) 0.55772(11) 0.13713(11) 0.0443(5) Uani 1 1 d . . . . .
 F00B F 0.21446(12) 0.54222(11) 0.54308(11) 0.0462(5) Uani 1 1 d . . . . .
 F00C F 0.09719(13) 0.52895(11) 0.03284(11) 0.0474(5) Uani 1 1 d . . . . .
 F00D F 0.04239(14) 0.62738(11) 0.04492(12) 0.0515(6) Uani 1 1 d . . . . .
 F00E F 0.17540(13) 0.54939(13) 0.12617(12) 0.0516(6) Uani 1 1 d . . . . .
 F00F F 0.12029(15) 0.64914(11) 0.13770(12) 0.0551(6) Uani 1 1 d . . . . .
 F00G F 0.64284(17) 0.57395(13) 0.15074(12) 0.0652(7) Uani 1 1 d . . . . .
 F00H F 0.53296(13) 0.51563(16) 0.14325(12) 0.0635(7) Uani 1 1 d . . . . .
 F00I F 0.17079(15) 0.62010(15) 0.03421(12) 0.0633(7) Uani 1 1 d . . . . .
 F00J F 0.57041(18) 0.57520(13) 0.05205(13) 0.0673(7) Uani 1 1 d . . . . .
 F00K F 0.57484(16) 0.46564(13) 0.04838(15) 0.0648(7) Uani 1 1 d . . . . .
 N00L N 0.70331(15) 0.57481(13) 0.36714(14) 0.0276(6) Uani 1 1 d . . . . .
 N00M N 0.63263(15) 0.89342(13) 0.31672(15) 0.0305(6) Uani 1 1 d . . . . .
 N00N N 0.01258(15) 0.86210(13) 0.34834(15) 0.0308(6) Uani 1 1 d . . . . .
 F00O F 0.64458(16) 0.46628(13) 0.15044(17) 0.0741(8) Uani 1 1 d . . . . .
 N00P N 0.08464(15) 0.54708(13) 0.32469(14) 0.0276(6) Uani 1 1 d . . . . .
 N00Q N 0.36233(15) 0.52181(14) 0.29112(14) 0.0307(6) Uani 1 1 d . . . . .
 N00R N 0.27745(16) 0.91537(14) 0.27547(15) 0.0354(6) Uani 1 1 d . . . . .
 N00S N 0.43778(15) 0.52137(14) 0.29636(14) 0.0313(6) Uani 1 1 d . . . . .
 N00T N 0.36355(16) 0.90063(14) 0.39485(15) 0.0348(6) Uani 1 1 d . . . . .
 F00U F 0.68432(15) 0.52445(19) 0.05404(16) 0.0837(10) Uani 1 1 d . . . . .
 N00V N 0.35335(16) 0.91828(14) 0.27174(15) 0.0343(6) Uani 1 1 d . . . . .
 N00W N 0.28813(16) 0.89853(15) 0.39869(15) 0.0358(6) Uani 1 1 d . . . . .
 N00X N 0.43036(16) 0.52175(15) 0.42040(15) 0.0345(6) Uani 1 1 d . . . . .
 N00Y N 0.35416(16) 0.51998(15) 0.41507(15) 0.0351(6) Uani 1 1 d . . . . .
 F00Z F 0.43871(18) 0.75500(15) 0.24878(17) 0.0769(8) Uani 1 1 d . . . . .
 F010 F 0.36371(19) 0.67060(14) 0.2768(2) 0.0892(10) Uani 1 1 d . . . . .
 N011 N 0.33440(19) 0.95234(16) 0.69858(17) 0.0437(7) Uani 1 1 d . . . . .
 C012 C 0.46876(18) 0.52622(15) 0.36055(17) 0.0287(7) Uani 1 1 d . . . . .
 F013 F 0.3584(3) 0.76390(15) 0.3347(2) 0.1094(14) Uani 1 1 d . . . . .
 F014 F 0.48803(19) 0.66271(16) 0.2945(2) 0.1050(13) Uani 1 1 d . . . . .
 C015 C 0.24806(19) 0.90375(15) 0.33825(17) 0.0304(7) Uani 1 1 d . . . . .
 C016 C 0.47731(18) 0.90497(15) 0.32575(17) 0.0284(7) Uani 1 1 d . . . . .
 C017 C 0.23942(18) 0.53260(15) 0.34340(16) 0.0277(7) Uani 1 1 d . . . . .
 C018 C 0.76654(17) 0.68024(16) 0.35128(17) 0.0289(7) Uani 1 1 d . . . . .
 C019 C 0.55276(18) 0.53744(15) 0.36463(17) 0.0281(7) Uani 1 1 d . . . . .
 C01A C 0.32378(18) 0.52487(15) 0.35115(17) 0.0283(7) Uani 1 1 d . . . . .
 C01B C -0.02210(17) 0.62657(16) 0.32289(18) 0.0293(7) Uani 1 1 d . . . . .
 C01C C 0.51087(19) 0.89027(16) 0.26225(17) 0.0308(7) Uani 1 1 d . . . . .
 H01C H 0.4801 0.8845 0.2213 0.037 Uiso 1 1 calc R . . . .
 C01D C 0.76565(18) 0.72490(17) 0.40638(18) 0.0326(7) Uani 1 1 d . . . . .
 H01D H 0.7754 0.7103 0.4529 0.039 Uiso 1 1 calc R . . . .
 C01E C 0.21047(19) 0.57214(16) 0.29046(17) 0.0308(7) Uani 1 1 d . . . . .
 H01E H 0.2442 0.5941 0.2598 0.037 Uiso 1 1 calc R . . . .
 C01F C 0.67097(19) 0.55418(16) 0.30678(17) 0.0317(7) Uani 1 1 d . . . . .
 H01F H 0.7006 0.5526 0.2656 0.038 Uiso 1 1 calc R . . . .
 C01G C 0.39294(19) 0.90817(15) 0.33070(18) 0.0297(7) Uani 1 1 d . . . . .
 C01H C -0.02492(18) 0.65264(17) 0.39008(18) 0.0318(7) Uani 1 1 d . . . . .
 H01H H -0.0160 0.6253 0.4296 0.038 Uiso 1 1 calc R . . . .
 N01I N 0.3684(2) 0.62391(18) 0.68445(19) 0.0547(9) Uani 1 1 d . . . . .
 C01J C 0.18887(19) 0.50064(17) 0.38752(17) 0.0319(7) Uani 1 1 d . . . . .
 H01J H 0.2075 0.4739 0.4248 0.038 Uiso 1 1 calc R . . . .
 C01K C 0.58891(19) 0.55398(16) 0.42747(17) 0.0311(7) Uani 1 1 d . . . . .
 H01K H 0.5618 0.5521 0.4701 0.037 Uiso 1 1 calc R . . . .
 C01L C 0.13238(19) 0.57949(16) 0.28257(17) 0.0309(7) Uani 1 1 d . . . . .
 H01L H 0.1122 0.6076 0.2472 0.037 Uiso 1 1 calc R . . . .
 C01M C -0.05437(18) 0.73192(16) 0.27474(18) 0.0306(7) Uani 1 1 d . . . . .
 H01M H -0.0652 0.7588 0.2353 0.037 Uiso 1 1 calc R . . . .
 C01N C 0.16434(19) 0.89438(15) 0.34179(18) 0.0314(7) Uani 1 1 d . . . . .
 C01O C 0.58924(19) 0.88423(16) 0.25951(17) 0.0315(7) Uani 1 1 d . . . . .
 H01O H 0.6126 0.8734 0.2165 0.038 Uiso 1 1 calc R . . . .
 C01P C 0.66441(19) 0.57317(16) 0.42737(17) 0.0307(7) Uani 1 1 d . . . . .
 H01P H 0.6893 0.5853 0.4700 0.037 Uiso 1 1 calc R . . . .
 C01Q C -0.05512(17) 0.75843(16) 0.34126(17) 0.0293(7) Uani 1 1 d . . . . .
 C01R C -0.03781(18) 0.66621(16) 0.26561(18) 0.0311(7) Uani 1 1 d . . . . .
 H01R H -0.0372 0.6482 0.2198 0.037 Uiso 1 1 calc R . . . .
 C01S C -0.00008(18) 0.55619(16) 0.31274(19) 0.0322(7) Uani 1 1 d . . . . .
 H01A H -0.0142 0.5423 0.2646 0.039 Uiso 1 1 calc R . . . .
 H01B H -0.0285 0.5284 0.3459 0.039 Uiso 1 1 calc R . . . .
 C01T C 0.11124(19) 0.50853(16) 0.37603(17) 0.0308(7) Uani 1 1 d . . . . .
 H01T H 0.0762 0.4862 0.4051 0.037 Uiso 1 1 calc R . . . .
 C01U C 0.52394(19) 0.91482(17) 0.38442(18) 0.0337(7) Uani 1 1 d . . . . .
 H01U H 0.5021 0.9256 0.4281 0.040 Uiso 1 1 calc R . . . .
 C01V C 0.12050(19) 0.88773(16) 0.28099(18) 0.0315(7) Uani 1 1 d . . . . .
 H01V H 0.1430 0.8942 0.2366 0.038 Uiso 1 1 calc R . . . .
 C01W C 0.73704(17) 0.81260(17) 0.32590(19) 0.0325(7) Uani 1 1 d . . . . .
 C01X C 0.77945(17) 0.60827(16) 0.36515(18) 0.0307(7) Uani 1 1 d . . . . .
 H01G H 0.8109 0.5891 0.3277 0.037 Uiso 1 1 calc R . . . .
 H01I H 0.8070 0.6023 0.4104 0.037 Uiso 1 1 calc R . . . .
 C01Y C 0.04415(19) 0.87168(16) 0.28549(18) 0.0312(7) Uani 1 1 d . . . . .
 H01Y H 0.0137 0.8674 0.2441 0.037 Uiso 1 1 calc R . . . .
 N01Z N 0.1488(2) 0.73538(17) 0.3042(2) 0.0554(9) Uani 1 1 d . . . . .
 C020 C 0.6021(2) 0.90875(17) 0.37863(18) 0.0350(8) Uani 1 1 d . . . . .
 H020 H 0.6345 0.9154 0.4184 0.042 Uiso 1 1 calc R . . . .
 C021 C -0.04086(18) 0.71877(17) 0.39912(18) 0.0319(7) Uani 1 1 d . . . . .
 H021 H -0.0420 0.7369 0.4449 0.038 Uiso 1 1 calc R . . . .
 C022 C 0.75064(18) 0.79044(17) 0.39362(19) 0.0336(7) Uani 1 1 d . . . . .
 H022 H 0.7496 0.8205 0.4315 0.040 Uiso 1 1 calc R . . . .
 C023 C 0.59551(19) 0.53537(16) 0.30404(18) 0.0316(7) Uani 1 1 d . . . . .
 H023 H 0.5728 0.5211 0.2612 0.038 Uiso 1 1 calc R . . . .
 C024 C 0.34028(19) 0.93262(17) 0.64319(19) 0.0342(7) Uani 1 1 d . . . . .
 C025 C 0.75417(18) 0.70265(17) 0.28325(18) 0.0312(7) Uani 1 1 d . . . . .
 H025 H 0.7555 0.6727 0.2453 0.037 Uiso 1 1 calc R . . . .
 C026 C -0.06568(18) 0.83148(16) 0.35044(19) 0.0323(7) Uani 1 1 d . . . . .
 H02A H -0.0987 0.8493 0.3124 0.039 Uiso 1 1 calc R . . . .
 H02B H -0.0900 0.8409 0.3958 0.039 Uiso 1 1 calc R . . . .
 C027 C 0.1286(2) 0.88820(18) 0.40643(19) 0.0364(8) Uani 1 1 d . . . . .
 H027 H 0.1565 0.8953 0.4488 0.044 Uiso 1 1 calc R . . . .
 C028 C 0.73985(18) 0.76855(17) 0.27056(18) 0.0328(7) Uani 1 1 d . . . . .
 H028 H 0.7320 0.7836 0.2239 0.039 Uiso 1 1 calc R . . . .
 C029 C 0.05237(19) 0.87167(17) 0.40756(18) 0.0351(8) Uani 1 1 d . . . . .
 H029 H 0.0277 0.8670 0.4512 0.042 Uiso 1 1 calc R . . . .
 C02A C 0.71755(18) 0.88385(17) 0.3121(2) 0.0363(8) Uani 1 1 d . . . . .
 H02C H 0.7442 0.9120 0.3469 0.044 Uiso 1 1 calc R . . . .
 H02D H 0.7349 0.8965 0.2649 0.044 Uiso 1 1 calc R . . . .
 N02B N 0.3990(3) 0.6804(2) 0.0355(2) 0.0656(11) Uani 1 1 d . . . . .
 F02C F 0.4130(4) 0.66924(17) 0.3837(2) 0.145(2) Uani 1 1 d . . . . .
 N02D N 0.2578(2) 0.85351(19) 0.06720(19) 0.0602(10) Uani 1 1 d . . . . .
 C02E C 0.3607(2) 0.63560(19) 0.6266(2) 0.0433(9) Uani 1 1 d . . . . .
 F02F F 0.4886(3) 0.75562(18) 0.3549(2) 0.142(2) Uani 1 1 d . . . . .
 N02G N 0.5603(3) 0.6312(2) 0.6120(2) 0.0662(11) Uani 1 1 d . . . . .
 C02H C 0.3486(2) 0.9072(2) 0.5728(2) 0.0466(9) Uani 1 1 d . . . . .
 H02E H 0.3323 0.9406 0.5389 0.070 Uiso 1 1 calc GR . . . .
 H02F H 0.3168 0.8680 0.5669 0.070 Uiso 1 1 calc GR . . . .
 H02G H 0.4024 0.8959 0.5652 0.070 Uiso 1 1 calc GR . . . .
 C02I C 0.3853(2) 0.6351(2) 0.0668(2) 0.0460(9) Uani 1 1 d . . . . .
 C02J C 0.2610(2) 0.8139(2) 0.1091(2) 0.0474(9) Uani 1 1 d . . . . .
 C02K C 0.5640(2) 0.6701(2) 0.5695(2) 0.0486(10) Uani 1 1 d . . . . .
 C02L C 0.1778(3) 0.72705(19) 0.3570(2) 0.0477(9) Uani 1 1 d . . . . .
 N02M N 0.7143(3) 0.7154(2) 0.0864(3) 0.0771(13) Uani 1 1 d . . . . .
 C02N C 0.3679(3) 0.5765(2) 0.1060(3) 0.0584(12) Uani 1 1 d . . . . .
 H02N H 0.3743 0.5854 0.1562 0.088 Uiso 1 1 calc GR . . . .
 H02O H 0.4028 0.5413 0.0925 0.088 Uiso 1 1 calc GR . . . .
 H02P H 0.3149 0.5632 0.0961 0.088 Uiso 1 1 calc GR . . . .
 C02O C 0.6534(3) 0.7172(2) 0.1071(3) 0.0576(11) Uani 1 1 d . . . . .
 C02P C 0.3503(3) 0.6514(3) 0.5533(2) 0.0596(12) Uani 1 1 d . . . . .
 H02H H 0.3250 0.6147 0.5292 0.089 Uiso 1 1 calc GR . . . .
 H02I H 0.4003 0.6594 0.5324 0.089 Uiso 1 1 calc GR . . . .
 H02J H 0.3184 0.6907 0.5486 0.089 Uiso 1 1 calc GR . . . .
 C02Q C 0.2652(3) 0.7619(2) 0.1607(2) 0.0604(12) Uani 1 1 d . . . . .
 H02Q H 0.2306 0.7720 0.1992 0.091 Uiso 1 1 calc GR . . . .
 H02R H 0.3178 0.7584 0.1790 0.091 Uiso 1 1 calc GR . . . .
 H02S H 0.2499 0.7204 0.1389 0.091 Uiso 1 1 calc GR . . . .
 C02R C 0.5700(3) 0.7190(2) 0.5142(3) 0.0631(12) Uani 1 1 d . . . . .
 H02T H 0.5461 0.7600 0.5294 0.095 Uiso 1 1 calc GR . . . .
 H02U H 0.5438 0.7030 0.4718 0.095 Uiso 1 1 calc GR . . . .
 H02V H 0.6241 0.7270 0.5043 0.095 Uiso 1 1 calc GR . . . .
 C02S C 0.5758(3) 0.7212(3) 0.1352(3) 0.0739(15) Uani 1 1 d . . . . .
 H02W H 0.5421 0.6907 0.1098 0.111 Uiso 1 1 calc GR . . . .
 H02X H 0.5563 0.7660 0.1296 0.111 Uiso 1 1 calc GR . . . .
 H02Y H 0.5771 0.7096 0.1850 0.111 Uiso 1 1 calc GR . . . .
 C02T C 0.2152(4) 0.7151(3) 0.4235(3) 0.0786(16) Uani 1 1 d . . . . .
 H02K H 0.2616 0.6890 0.4164 0.118 Uiso 1 1 calc GR . . . .
 H02L H 0.1804 0.6912 0.4540 0.118 Uiso 1 1 calc GR . . . .
 H02M H 0.2291 0.7570 0.4453 0.118 Uiso 1 1 calc GR . . . .


_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
 P001 F005 1.605(2) . ?
 P001 F006 1.611(2) . ?
 P001 F007 1.604(2) . ?
 P001 F008 1.599(2) . ?
 P001 F009 1.595(2) . ?
 P001 F00B 1.597(2) . ?
 P002 F00G 1.590(3) . ?
 P002 F00H 1.594(2) . ?
 P002 F00J 1.584(3) . ?
 P002 F00K 1.580(3) . ?
 P002 F00O 1.592(3) . ?
 P002 F00U 1.580(3) . ?
 P003 F00A 1.604(2) . ?
 P003 F00C 1.592(2) . ?
 P003 F00D 1.598(2) . ?
 P003 F00E 1.599(2) . ?
 P003 F00F 1.596(2) . ?
 P003 F00I 1.593(2) . ?
 P004 F00Z 1.606(3) . ?
 P004 F010 1.579(3) . ?
 P004 F013 1.594(4) . ?
 P004 F014 1.578(4) . ?
 P004 F02C 1.550(3) . ?
 P004 F02F 1.568(4) . ?
 N00L C01F 1.344(4) . ?
 N00L C01P 1.347(4) . ?
 N00L C01X 1.496(4) . ?
 N00M C01O 1.333(4) . ?
 N00M C020 1.343(5) . ?
 N00M C02A 1.500(4) . ?
 N00N C01Y 1.344(4) . ?
 N00N C026 1.504(4) . ?
 N00N C029 1.333(5) . ?
 N00P C01L 1.343(4) . ?
 N00P C01S 1.505(4) . ?
 N00P C01T 1.335(4) . ?
 N00Q N00S 1.320(4) . ?
 N00Q C01A 1.341(4) . ?
 N00R N00V 1.330(4) . ?
 N00R C015 1.334(5) . ?
 N00S C012 1.336(4) . ?
 N00T N00W 1.321(4) . ?
 N00T C01G 1.346(4) . ?
 N00V C01G 1.328(4) . ?
 N00W C015 1.345(4) . ?
 N00X N00Y 1.333(4) . ?
 N00X C012 1.339(4) . ?
 N00Y C01A 1.328(4) . ?
 N011 C024 1.139(5) . ?
 C012 C019 1.485(4) . ?
 C015 C01N 1.477(5) . ?
 C016 C01C 1.389(5) . ?
 C016 C01G 1.479(4) . ?
 C016 C01U 1.389(5) . ?
 C017 C01A 1.486(4) . ?
 C017 C01E 1.383(5) . ?
 C017 C01J 1.393(5) . ?
 C018 C01D 1.393(5) . ?
 C018 C01X 1.509(5) . ?
 C018 C025 1.392(5) . ?
 C019 C01K 1.389(5) . ?
 C019 C023 1.389(5) . ?
 C01B C01H 1.391(5) . ?
 C01B C01R 1.385(5) . ?
 C01B C01S 1.500(5) . ?
 C01C H01C 0.9500 . ?
 C01C C01O 1.376(5) . ?
 C01D H01D 0.9500 . ?
 C01D C022 1.384(5) . ?
 C01E H01E 0.9500 . ?
 C01E C01L 1.378(5) . ?
 C01F H01F 0.9500 . ?
 C01F C023 1.373(5) . ?
 C01H H01H 0.9500 . ?
 C01H C021 1.389(5) . ?
 N01I C02E 1.136(5) . ?
 C01J H01J 0.9500 . ?
 C01J C01T 1.379(5) . ?
 C01K H01K 0.9500 . ?
 C01K C01P 1.375(5) . ?
 C01L H01L 0.9500 . ?
 C01M H01M 0.9500 . ?
 C01M C01Q 1.382(5) . ?
 C01M C01R 1.383(5) . ?
 C01N C01V 1.387(5) . ?
 C01N C027 1.399(5) . ?
 C01O H01O 0.9500 . ?
 C01P H01P 0.9500 . ?
 C01Q C021 1.389(5) . ?
 C01Q C026 1.512(5) . ?
 C01R H01R 0.9500 . ?
 C01S H01A 0.9900 . ?
 C01S H01B 0.9900 . ?
 C01T H01T 0.9500 . ?
 C01U H01U 0.9500 . ?
 C01U C020 1.377(5) . ?
 C01V H01V 0.9500 . ?
 C01V C01Y 1.377(5) . ?
 C01W C022 1.388(5) . ?
 C01W C028 1.389(5) . ?
 C01W C02A 1.516(5) . ?
 C01X H01G 0.9900 . ?
 C01X H01I 0.9900 . ?
 C01Y H01Y 0.9500 . ?
 N01Z C02L 1.135(6) . ?
 C020 H020 0.9500 . ?
 C021 H021 0.9500 . ?
 C022 H022 0.9500 . ?
 C023 H023 0.9500 . ?
 C024 C02H 1.451(5) . ?
 C025 H025 0.9500 . ?
 C025 C028 1.388(5) . ?
 C026 H02A 0.9900 . ?
 C026 H02B 0.9900 . ?
 C027 H027 0.9500 . ?
 C027 C029 1.373(5) . ?
 C028 H028 0.9500 . ?
 C029 H029 0.9500 . ?
 C02A H02C 0.9900 . ?
 C02A H02D 0.9900 . ?
 N02B C02I 1.129(6) . ?
 N02D C02J 1.139(5) . ?
 C02E C02P 1.447(6) . ?
 N02G C02K 1.139(6) . ?
 C02H H02E 0.9800 . ?
 C02H H02F 0.9800 . ?
 C02H H02G 0.9800 . ?
 C02I C02N 1.447(6) . ?
 C02J C02Q 1.449(6) . ?
 C02K C02R 1.459(6) . ?
 C02L C02T 1.441(7) . ?
 N02M C02O 1.141(6) . ?
 C02N H02N 0.9800 . ?
 C02N H02O 0.9800 . ?
 C02N H02P 0.9800 . ?
 C02O C02S 1.469(7) . ?
 C02P H02H 0.9800 . ?
 C02P H02I 0.9800 . ?
 C02P H02J 0.9800 . ?
 C02Q H02Q 0.9800 . ?
 C02Q H02R 0.9800 . ?
 C02Q H02S 0.9800 . ?
 C02R H02T 0.9800 . ?
 C02R H02U 0.9800 . ?
 C02R H02V 0.9800 . ?
 C02S H02W 0.9800 . ?
 C02S H02X 0.9800 . ?
 C02S H02Y 0.9800 . ?
 C02T H02K 0.9800 . ?
 C02T H02L 0.9800 . ?
 C02T H02M 0.9800 . ?

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
 F005 P001 F006 89.27(11) . . ?
 F007 P001 F005 89.94(11) . . ?
 F007 P001 F006 89.82(12) . . ?
 F008 P001 F005 89.48(11) . . ?
 F008 P001 F006 89.75(11) . . ?
 F008 P001 F007 179.27(12) . . ?
 F009 P001 F005 179.29(13) . . ?
 F009 P001 F006 90.02(12) . . ?
 F009 P001 F007 90.02(12) . . ?
 F009 P001 F008 90.56(12) . . ?
 F009 P001 F00B 90.60(12) . . ?
 F00B P001 F005 90.11(12) . . ?
 F00B P001 F006 179.19(13) . . ?
 F00B P001 F007 89.66(12) . . ?
 F00B P001 F008 90.77(12) . . ?
 F00G P002 F00H 90.46(16) . . ?
 F00G P002 F00O 87.34(15) . . ?
 F00J P002 F00G 90.49(15) . . ?
 F00J P002 F00H 89.23(16) . . ?
 F00J P002 F00O 175.76(18) . . ?
 F00K P002 F00G 178.84(16) . . ?
 F00K P002 F00H 88.53(15) . . ?
 F00K P002 F00J 90.07(15) . . ?
 F00K P002 F00O 92.04(16) . . ?
 F00K P002 F00U 91.23(16) . . ?
 F00O P002 F00H 87.14(16) . . ?
 F00U P002 F00G 89.78(16) . . ?
 F00U P002 F00H 179.44(18) . . ?
 F00U P002 F00J 90.27(19) . . ?
 F00U P002 F00O 93.37(19) . . ?
 F00C P003 F00A 90.01(12) . . ?
 F00C P003 F00D 89.11(12) . . ?
 F00C P003 F00E 90.53(13) . . ?
 F00C P003 F00F 179.06(15) . . ?
 F00C P003 F00I 90.41(14) . . ?
 F00D P003 F00A 90.04(13) . . ?
 F00D P003 F00E 178.90(14) . . ?
 F00E P003 F00A 88.92(12) . . ?
 F00F P003 F00A 89.43(12) . . ?
 F00F P003 F00D 90.13(13) . . ?
 F00F P003 F00E 90.22(14) . . ?
 F00I P003 F00A 179.53(15) . . ?
 F00I P003 F00D 90.18(14) . . ?
 F00I P003 F00E 90.87(14) . . ?
 F00I P003 F00F 90.15(14) . . ?
 F010 P004 F00Z 89.07(18) . . ?
 F010 P004 F013 88.0(2) . . ?
 F013 P004 F00Z 86.13(18) . . ?
 F014 P004 F00Z 89.5(2) . . ?
 F014 P004 F010 88.2(2) . . ?
 F014 P004 F013 174.3(3) . . ?
 F02C P004 F00Z 177.2(2) . . ?
 F02C P004 F010 89.6(2) . . ?
 F02C P004 F013 96.3(3) . . ?
 F02C P004 F014 88.0(3) . . ?
 F02C P004 F02F 93.7(3) . . ?
 F02F P004 F00Z 87.5(2) . . ?
 F02F P004 F010 176.0(3) . . ?
 F02F P004 F013 93.7(3) . . ?
 F02F P004 F014 89.8(3) . . ?
 C01F N00L C01P 121.0(3) . . ?
 C01F N00L C01X 118.8(3) . . ?
 C01P N00L C01X 119.6(3) . . ?
 C01O N00M C020 121.8(3) . . ?
 C01O N00M C02A 118.8(3) . . ?
 C020 N00M C02A 119.3(3) . . ?
 C01Y N00N C026 118.1(3) . . ?
 C029 N00N C01Y 121.5(3) . . ?
 C029 N00N C026 120.0(3) . . ?
 C01L N00P C01S 117.8(3) . . ?
 C01T N00P C01L 121.3(3) . . ?
 C01T N00P C01S 120.9(3) . . ?
 N00S N00Q C01A 116.8(3) . . ?
 N00V N00R C015 117.0(3) . . ?
 N00Q N00S C012 117.2(3) . . ?
 N00W N00T C01G 116.7(3) . . ?
 C01G N00V N00R 116.9(3) . . ?
 N00T N00W C015 117.0(3) . . ?
 N00Y N00X C012 116.7(3) . . ?
 C01A N00Y N00X 116.8(3) . . ?
 N00S C012 N00X 125.4(3) . . ?
 N00S C012 C019 116.3(3) . . ?
 N00X C012 C019 118.3(3) . . ?
 N00R C015 N00W 125.8(3) . . ?
 N00R C015 C01N 117.4(3) . . ?
 N00W C015 C01N 116.8(3) . . ?
 C01C C016 C01G 120.0(3) . . ?
 C01C C016 C01U 119.1(3) . . ?
 C01U C016 C01G 120.9(3) . . ?
 C01E C017 C01A 119.0(3) . . ?
 C01E C017 C01J 119.2(3) . . ?
 C01J C017 C01A 121.8(3) . . ?
 C01D C018 C01X 120.5(3) . . ?
 C025 C018 C01D 119.2(3) . . ?
 C025 C018 C01X 120.3(3) . . ?
 C01K C019 C012 121.1(3) . . ?
 C023 C019 C012 119.7(3) . . ?
 C023 C019 C01K 119.0(3) . . ?
 N00Q C01A C017 115.5(3) . . ?
 N00Y C01A N00Q 125.8(3) . . ?
 N00Y C01A C017 118.7(3) . . ?
 C01H C01B C01S 119.9(3) . . ?
 C01R C01B C01H 119.8(3) . . ?
 C01R C01B C01S 120.3(3) . . ?
 C016 C01C H01C 120.4 . . ?
 C01O C01C C016 119.1(3) . . ?
 C01O C01C H01C 120.4 . . ?
 C018 C01D H01D 119.9 . . ?
 C022 C01D C018 120.2(3) . . ?
 C022 C01D H01D 119.9 . . ?
 C017 C01E H01E 120.2 . . ?
 C01L C01E C017 119.5(3) . . ?
 C01L C01E H01E 120.2 . . ?
 N00L C01F H01F 119.7 . . ?
 N00L C01F C023 120.6(3) . . ?
 C023 C01F H01F 119.7 . . ?
 N00T C01G C016 116.6(3) . . ?
 N00V C01G N00T 126.1(3) . . ?
 N00V C01G C016 117.2(3) . . ?
 C01B C01H H01H 120.1 . . ?
 C021 C01H C01B 119.8(3) . . ?
 C021 C01H H01H 120.1 . . ?
 C017 C01J H01J 120.6 . . ?
 C01T C01J C017 118.7(3) . . ?
 C01T C01J H01J 120.6 . . ?
 C019 C01K H01K 120.3 . . ?
 C01P C01K C019 119.3(3) . . ?
 C01P C01K H01K 120.3 . . ?
 N00P C01L C01E 120.3(3) . . ?
 N00P C01L H01L 119.9 . . ?
 C01E C01L H01L 119.9 . . ?
 C01Q C01M H01M 120.0 . . ?
 C01Q C01M C01R 120.0(3) . . ?
 C01R C01M H01M 120.0 . . ?
 C01V C01N C015 120.5(3) . . ?
 C01V C01N C027 118.9(3) . . ?
 C027 C01N C015 120.6(3) . . ?
 N00M C01O C01C 120.5(3) . . ?
 N00M C01O H01O 119.7 . . ?
 C01C C01O H01O 119.7 . . ?
 N00L C01P C01K 120.4(3) . . ?
 N00L C01P H01P 119.8 . . ?
 C01K C01P H01P 119.8 . . ?
 C01M C01Q C021 120.0(3) . . ?
 C01M C01Q C026 119.7(3) . . ?
 C021 C01Q C026 120.1(3) . . ?
 C01B C01R H01R 119.8 . . ?
 C01M C01R C01B 120.4(3) . . ?
 C01M C01R H01R 119.8 . . ?
 N00P C01S H01A 109.5 . . ?
 N00P C01S H01B 109.5 . . ?
 C01B C01S N00P 110.6(3) . . ?
 C01B C01S H01A 109.5 . . ?
 C01B C01S H01B 109.5 . . ?
 H01A C01S H01B 108.1 . . ?
 N00P C01T C01J 121.0(3) . . ?
 N00P C01T H01T 119.5 . . ?
 C01J C01T H01T 119.5 . . ?
 C016 C01U H01U 120.3 . . ?
 C020 C01U C016 119.4(3) . . ?
 C020 C01U H01U 120.3 . . ?
 C01N C01V H01V 120.3 . . ?
 C01Y C01V C01N 119.5(3) . . ?
 C01Y C01V H01V 120.3 . . ?
 C022 C01W C028 119.4(3) . . ?
 C022 C01W C02A 120.6(3) . . ?
 C028 C01W C02A 119.9(3) . . ?
 N00L C01X C018 108.6(2) . . ?
 N00L C01X H01G 110.0 . . ?
 N00L C01X H01I 110.0 . . ?
 C018 C01X H01G 110.0 . . ?
 C018 C01X H01I 110.0 . . ?
 H01G C01X H01I 108.4 . . ?
 N00N C01Y C01V 120.2(3) . . ?
 N00N C01Y H01Y 119.9 . . ?
 C01V C01Y H01Y 119.9 . . ?
 N00M C020 C01U 120.0(3) . . ?
 N00M C020 H020 120.0 . . ?
 C01U C020 H020 120.0 . . ?
 C01H C021 C01Q 120.0(3) . . ?
 C01H C021 H021 120.0 . . ?
 C01Q C021 H021 120.0 . . ?
 C01D C022 C01W 120.5(3) . . ?
 C01D C022 H022 119.7 . . ?
 C01W C022 H022 119.7 . . ?
 C019 C023 H023 120.4 . . ?
 C01F C023 C019 119.3(3) . . ?
 C01F C023 H023 120.4 . . ?
 N011 C024 C02H 179.4(4) . . ?
 C018 C025 H025 119.8 . . ?
 C028 C025 C018 120.4(3) . . ?
 C028 C025 H025 119.8 . . ?
 N00N C026 C01Q 107.1(2) . . ?
 N00N C026 H02A 110.3 . . ?
 N00N C026 H02B 110.3 . . ?
 C01Q C026 H02A 110.3 . . ?
 C01Q C026 H02B 110.3 . . ?
 H02A C026 H02B 108.6 . . ?
 C01N C027 H027 120.6 . . ?
 C029 C027 C01N 118.9(3) . . ?
 C029 C027 H027 120.6 . . ?
 C01W C028 H028 119.9 . . ?
 C025 C028 C01W 120.1(3) . . ?
 C025 C028 H028 119.9 . . ?
 N00N C029 C027 121.0(3) . . ?
 N00N C029 H029 119.5 . . ?
 C027 C029 H029 119.5 . . ?
 N00M C02A C01W 109.5(3) . . ?
 N00M C02A H02C 109.8 . . ?
 N00M C02A H02D 109.8 . . ?
 C01W C02A H02C 109.8 . . ?
 C01W C02A H02D 109.8 . . ?
 H02C C02A H02D 108.2 . . ?
 N01I C02E C02P 179.1(5) . . ?
 C024 C02H H02E 109.5 . . ?
 C024 C02H H02F 109.5 . . ?
 C024 C02H H02G 109.5 . . ?
 H02E C02H H02F 109.5 . . ?
 H02E C02H H02G 109.5 . . ?
 H02F C02H H02G 109.5 . . ?
 N02B C02I C02N 179.2(5) . . ?
 N02D C02J C02Q 178.2(4) . . ?
 N02G C02K C02R 178.8(5) . . ?
 N01Z C02L C02T 178.8(5) . . ?
 C02I C02N H02N 109.5 . . ?
 C02I C02N H02O 109.5 . . ?
 C02I C02N H02P 109.5 . . ?
 H02N C02N H02O 109.5 . . ?
 H02N C02N H02P 109.5 . . ?
 H02O C02N H02P 109.5 . . ?
 N02M C02O C02S 178.2(5) . . ?
 C02E C02P H02H 109.5 . . ?
 C02E C02P H02I 109.5 . . ?
 C02E C02P H02J 109.5 . . ?
 H02H C02P H02I 109.5 . . ?
 H02H C02P H02J 109.5 . . ?
 H02I C02P H02J 109.5 . . ?
 C02J C02Q H02Q 109.5 . . ?
 C02J C02Q H02R 109.5 . . ?
 C02J C02Q H02S 109.5 . . ?
 H02Q C02Q H02R 109.5 . . ?
 H02Q C02Q H02S 109.5 . . ?
 H02R C02Q H02S 109.5 . . ?
 C02K C02R H02T 109.5 . . ?
 C02K C02R H02U 109.5 . . ?
 C02K C02R H02V 109.5 . . ?
 H02T C02R H02U 109.5 . . ?
 H02T C02R H02V 109.5 . . ?
 H02U C02R H02V 109.5 . . ?
 C02O C02S H02W 109.5 . . ?
 C02O C02S H02X 109.5 . . ?
 C02O C02S H02Y 109.5 . . ?
 H02W C02S H02X 109.5 . . ?
 H02W C02S H02Y 109.5 . . ?
 H02X C02S H02Y 109.5 . . ?
 C02L C02T H02K 109.5 . . ?
 C02L C02T H02L 109.5 . . ?
 C02L C02T H02M 109.5 . . ?
 H02K C02T H02L 109.5 . . ?
 H02K C02T H02M 109.5 . . ?
 H02L C02T H02M 109.5 . . ?


_olex2_submission_special_instructions  'No special instructions were received'
