data_tx170_sq
_audit_creation_date               2018-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_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. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(F6 P), C63 H42 O6, C12 H14 N2'
_chemical_formula_sum              'C75 H56 F12 N2 O6 P2'
_chemical_formula_weight           1371.15
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHNOPF
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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             85
_space_group_name_H-M_alt          'P 4/n'
_space_group_name_Hall             '-P 4a'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y+1/2, x, z'
 'y, -x+1/2, z'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y-1/2, -x, -z'
 '-y, x-1/2, -z'

_cell_length_a                     30.69180(10)
_cell_length_b                     30.69180(10)
_cell_length_c                     20.24310(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       19068.73(16)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      44900
_cell_measurement_temperature      169.99(10)
_cell_measurement_theta_max        74.8490
_cell_measurement_theta_min        2.1810
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      0.952
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.84185
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      0.955
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               5648
_exptl_crystal_size_max            0.245
_exptl_crystal_size_mid            0.231
_exptl_crystal_size_min            0.212
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0310
_diffrn_reflns_av_unetI/netI       0.0214
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.973
_diffrn_reflns_limit_h_max         38
_diffrn_reflns_limit_h_min         -38
_diffrn_reflns_limit_k_max         32
_diffrn_reflns_limit_k_min         -37
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              93931
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.973
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.438
_diffrn_reflns_theta_min           2.183
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        169.99(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -120.00 -33.00   0.50    0.50    --  -47.20 -48.00 149.00  174
  2  ω   -168.00 -76.00   0.50    1.00    --  -99.00-116.00 -78.00  184
  3  ω     31.00 116.00   0.50    1.00    --  103.25 -48.00 149.00  170
  4  ω   -120.00 -71.00   0.50    0.50    --  -47.20-125.00 150.00   98
  5  ω     16.00  95.00   0.50    0.50    --   47.20-125.00 -90.00  158
  6  ω     32.00 116.00   0.50    1.00    --  103.25 -45.00  30.00  168
  7  ω     91.00 169.00   0.50    1.00    --  103.25  45.00 -90.00  156
  8  ω     90.00 169.00   0.50    1.00    --  103.25  15.00 120.00  158
  9  ω     25.00  87.00   0.50    0.50    --   47.20  77.00   0.00  124
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0193849000
_diffrn_orient_matrix_UB_12        -0.0216427000
_diffrn_orient_matrix_UB_13        0.0620637000
_diffrn_orient_matrix_UB_21        -0.0362329000
_diffrn_orient_matrix_UB_22        -0.0205298000
_diffrn_orient_matrix_UB_23        -0.0424705000
_diffrn_orient_matrix_UB_31        0.0288481000
_diffrn_orient_matrix_UB_32        -0.0403530000
_diffrn_orient_matrix_UB_33        -0.0116565000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  15737
_reflns_number_total               19235
_reflns_odcompleteness_completeness  99.87
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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         'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.930
_refine_diff_density_min           -0.577
_refine_diff_density_rms           0.083
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       914
_refine_ls_number_reflns           19235
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1058
_refine_ls_R_factor_gt             0.0946
_refine_ls_restrained_S_all        1.095
_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)+(0.1626P)²+23.2183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2965
_refine_ls_wR_factor_ref           0.3073
_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, All O(H) groups
2. Others
 Fixed Sof: P1(0.5) F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C29(H29), C32(H32), C50(H50), C53(H53)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C43(H43A,H43B), C64(H64A,H64B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6A), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C20(H20),
 C23(H23), C27(H27), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C42(H42),
  C45(H45), C48(H48), C54(H54), C55(H55), C56(H56), C57(H57), C60(H60),
 C63(H63), C65(H65), C66(H66), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74),
  C75(H75)
3.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C76(H76A,H76B,H76C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3), O4(H4), O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 P1 P 0.11915(9) 0.30137(8) 0.46984(12) 0.0711(6) Uani 0.5 1 d . . . . .
 F1 F 0.12270(17) 0.31361(15) 0.5473(2) 0.0657(12) Uani 0.5 1 d . . . . .
 F2 F 0.1412(5) 0.2573(4) 0.4840(5) 0.216(7) Uani 0.5 1 d . . . . .
 F3 F 0.0757(3) 0.2768(3) 0.4817(4) 0.133(3) Uani 0.5 1 d . . . . .
 F4 F 0.1175(4) 0.2913(3) 0.3937(3) 0.153(4) Uani 0.5 1 d . . . . .
 F5 F 0.0981(3) 0.3456(2) 0.4573(4) 0.128(3) Uani 0.5 1 d . . . . .
 F6 F 0.1629(3) 0.3282(5) 0.4648(5) 0.179(5) Uani 0.5 1 d . . . . .
 P2 P 0.29147(3) 0.37806(5) 0.79187(6) 0.0757(4) Uani 1 1 d . . . . .
 F10 F 0.28005(16) 0.37121(14) 0.86744(18) 0.1316(16) Uani 1 1 d . . . . .
 F11 F 0.33178(10) 0.34689(11) 0.80260(17) 0.0984(10) Uani 1 1 d . . . . .
 F12 F 0.26362(16) 0.3380(2) 0.7711(3) 0.178(2) Uani 1 1 d . . . . .
 F13 F 0.30330(15) 0.38488(19) 0.71753(19) 0.1479(19) Uani 1 1 d . . . . .
 F14 F 0.25159(11) 0.40991(18) 0.78431(18) 0.1346(17) Uani 1 1 d . . . . .
 F15 F 0.31958(12) 0.41881(12) 0.8142(2) 0.1233(14) Uani 1 1 d . . . . .
 P3 P 0.250000 0.750000 0.74848(6) 0.0488(3) Uani 1 2 d S T P . .
 F7 F 0.24683(13) 0.71437(19) 0.6959(3) 0.176(2) Uani 1 1 d . . . . .
 F8 F 0.19807(8) 0.75328(9) 0.74894(13) 0.0732(7) Uani 1 1 d . . . . .
 F9 F 0.25333(13) 0.78471(17) 0.8036(3) 0.161(2) Uani 1 1 d . . . . .
 O1 O 0.32501(9) 0.49521(10) 0.58561(13) 0.0595(7) Uani 1 1 d . . . . .
 H1 H 0.343733 0.476546 0.591463 0.089 Uiso 1 1 calc GR . . . .
 O2 O 0.20982(7) 0.60973(7) 0.96010(12) 0.0478(5) Uani 1 1 d . . . . .
 H2 H 0.207078 0.635383 0.949598 0.072 Uiso 1 1 calc GR . . . .
 O3 O 0.25067(7) 0.43988(8) 0.94576(13) 0.0489(6) Uani 1 1 d . . . . .
 H3 H 0.256169 0.420680 0.918851 0.073 Uiso 1 1 calc GR . . . .
 O4 O 0.00960(11) 0.53285(9) 0.71419(14) 0.0648(7) Uani 1 1 d . . . . .
 H4 H 0.014012 0.526558 0.675393 0.097 Uiso 1 1 calc GR . . . .
 O5 O 0.08570(10) 0.38416(8) 0.61226(15) 0.0611(7) Uani 1 1 d . . . . .
 H5 H 0.102915 0.367073 0.595261 0.092 Uiso 1 1 calc GR . . . .
 O6 O 0.23986(10) 0.64466(9) 0.58778(15) 0.0626(7) Uani 1 1 d . . . . .
 H6 H 0.219477 0.660967 0.596415 0.094 Uiso 1 1 calc GR . . . .
 C1 C 0.32739(10) 0.52589(11) 0.63546(17) 0.0454(7) Uani 1 1 d . . . . .
 C2 C 0.31667(10) 0.56927(12) 0.62049(16) 0.0456(7) Uani 1 1 d . . . . .
 C3 C 0.31845(10) 0.60006(11) 0.67152(16) 0.0427(7) Uani 1 1 d . . . . .
 H3A H 0.311792 0.629047 0.662746 0.051 Uiso 1 1 calc R . . . .
 C4 C 0.33006(10) 0.58765(10) 0.73508(15) 0.0387(6) Uani 1 1 d . . . . .
 C5 C 0.34037(9) 0.54436(10) 0.74848(15) 0.0390(6) Uani 1 1 d . . . . .
 C6 C 0.33861(10) 0.51326(11) 0.69914(17) 0.0429(7) Uani 1 1 d . . . . .
 H6A H 0.344849 0.484256 0.708460 0.051 Uiso 1 1 calc R . . . .
 C7 C 0.35184(9) 0.53637(9) 0.82040(15) 0.0370(6) Uani 1 1 d . . . . .
 H7 H 0.359109 0.505900 0.829814 0.044 Uiso 1 1 calc R . . . .
 C8 C 0.38906(9) 0.56798(10) 0.83624(15) 0.0371(6) Uani 1 1 d . . . . .
 C9 C 0.37852(10) 0.61139(10) 0.82321(15) 0.0373(6) Uani 1 1 d . . . . .
 C10 C 0.33244(10) 0.61724(10) 0.79578(15) 0.0386(6) Uani 1 1 d . . . . .
 H10 H 0.325111 0.647665 0.786199 0.046 Uiso 1 1 calc R . . . .
 C11 C 0.40851(11) 0.64398(11) 0.83615(16) 0.0441(7) Uani 1 1 d . . . . .
 H11 H 0.401800 0.672897 0.826941 0.053 Uiso 1 1 calc R . . . .
 C12 C 0.44868(11) 0.63313(12) 0.86298(17) 0.0487(8) Uani 1 1 d . . . . .
 H12 H 0.468685 0.655014 0.872443 0.058 Uiso 1 1 calc R . . . .
 C13 C 0.45943(11) 0.58979(12) 0.87595(17) 0.0492(8) Uani 1 1 d . . . . .
 H13 H 0.486458 0.582826 0.893839 0.059 Uiso 1 1 calc R . . . .
 C14 C 0.42930(10) 0.55691(11) 0.86188(16) 0.0429(7) Uani 1 1 d . . . . .
 H14 H 0.436266 0.527879 0.869691 0.051 Uiso 1 1 calc R . . . .
 C15 C 0.30248(9) 0.59640(9) 0.84680(15) 0.0362(6) Uani 1 1 d . . . . .
 C16 C 0.31305(9) 0.55296(9) 0.86019(15) 0.0360(6) Uani 1 1 d . . . . .
 C17 C 0.29032(9) 0.52994(9) 0.90743(15) 0.0354(6) Uani 1 1 d . . . . .
 H17 H 0.298112 0.501285 0.916531 0.042 Uiso 1 1 calc R . . . .
 C18 C 0.25568(9) 0.54902(10) 0.94194(15) 0.0359(6) Uani 1 1 d . . . . .
 C19 C 0.24428(9) 0.59190(10) 0.92645(15) 0.0377(6) Uani 1 1 d . . . . .
 C20 C 0.26770(10) 0.61575(9) 0.87966(15) 0.0381(6) Uani 1 1 d . . . . .
 H20 H 0.260074 0.644451 0.870503 0.046 Uiso 1 1 calc R . . . .
 C21 C 0.23135(10) 0.52309(10) 0.99405(15) 0.0389(6) Uani 1 1 d . . . . .
 H21A H 0.251972 0.505490 1.018682 0.047 Uiso 1 1 calc R . . . .
 H21B H 0.217585 0.543070 1.024758 0.047 Uiso 1 1 calc R . . . .
 C22 C 0.19690(9) 0.49366(9) 0.96423(15) 0.0364(6) Uani 1 1 d . . . . .
 C23 C 0.15325(9) 0.50663(9) 0.96115(14) 0.0339(6) Uani 1 1 d . . . . .
 H23 H 0.145051 0.533686 0.977689 0.041 Uiso 1 1 calc R . . . .
 C24 C 0.12214(9) 0.47940(9) 0.93359(14) 0.0344(6) Uani 1 1 d . . . . .
 C25 C 0.13424(9) 0.43924(9) 0.90682(14) 0.0348(6) Uani 1 1 d . . . . .
 C27 C 0.17758(10) 0.42572(9) 0.90895(15) 0.0378(6) Uani 1 1 d . . . . .
 H27 H 0.185833 0.399067 0.891020 0.045 Uiso 1 1 calc R . . . .
 C28 C 0.20831(9) 0.45290(10) 0.93844(15) 0.0383(6) Uani 1 1 d . . . . .
 C29 C 0.07327(9) 0.48734(9) 0.93109(15) 0.0354(6) Uani 1 1 d . . . . .
 H29 H 0.064660 0.515489 0.949851 0.042 Uiso 1 1 calc R . . . .
 C30 C 0.05332(9) 0.44830(9) 0.96751(15) 0.0354(6) Uani 1 1 d . . . . .
 C31 C 0.06597(9) 0.40826(10) 0.94023(15) 0.0367(6) Uani 1 1 d . . . . .
 C32 C 0.09620(9) 0.41284(9) 0.88075(15) 0.0360(6) Uani 1 1 d . . . . .
 H32 H 0.104975 0.384778 0.861859 0.043 Uiso 1 1 calc R . . . .
 C33 C 0.05175(11) 0.36937(11) 0.96782(17) 0.0454(7) Uani 1 1 d . . . . .
 H33 H 0.060065 0.342831 0.949580 0.054 Uiso 1 1 calc R . . . .
 C34 C 0.02493(13) 0.37063(12) 1.0230(2) 0.0573(9) Uani 1 1 d . . . . .
 H34 H 0.014954 0.344769 1.041572 0.069 Uiso 1 1 calc R . . . .
 C35 C 0.01305(13) 0.40969(12) 1.0504(2) 0.0557(9) Uani 1 1 d . . . . .
 H35 H -0.004578 0.409973 1.087750 0.067 Uiso 1 1 calc R . . . .
 C36 C 0.02700(10) 0.44914(11) 1.02307(16) 0.0432(7) Uani 1 1 d . . . . .
 H36 H 0.018728 0.475510 1.041892 0.052 Uiso 1 1 calc R . . . .
 C37 C 0.06000(9) 0.48195(10) 0.85854(15) 0.0373(6) Uani 1 1 d . . . . .
 C38 C 0.07197(9) 0.44157(9) 0.83231(15) 0.0356(6) Uani 1 1 d . . . . .
 C39 C 0.06101(9) 0.43157(10) 0.76772(15) 0.0387(6) Uani 1 1 d . . . . .
 H39 H 0.068106 0.404345 0.750676 0.046 Uiso 1 1 calc R . . . .
 C40 C 0.03928(10) 0.46201(11) 0.72746(16) 0.0429(7) Uani 1 1 d . . . . .
 C41 C 0.02888(11) 0.50237(11) 0.75418(17) 0.0471(7) Uani 1 1 d . . . . .
 C42 C 0.03883(10) 0.51246(10) 0.81970(16) 0.0419(7) Uani 1 1 d . . . . .
 H42 H 0.031293 0.539464 0.837136 0.050 Uiso 1 1 calc R . . . .
 C43 C 0.02838(11) 0.45077(12) 0.65620(16) 0.0476(7) Uani 1 1 d . . . . .
 H43A H 0.020160 0.420306 0.653607 0.057 Uiso 1 1 calc R . . . .
 H43B H 0.003580 0.468030 0.642132 0.057 Uiso 1 1 calc R . . . .
 C44 C 0.06602(11) 0.45901(11) 0.60994(16) 0.0447(7) Uani 1 1 d . . . . .
 C45 C 0.07368(11) 0.50101(11) 0.58518(16) 0.0451(7) Uani 1 1 d . . . . .
 H45 H 0.055422 0.523737 0.597678 0.054 Uiso 1 1 calc R . . . .
 C46 C 0.10796(11) 0.50922(11) 0.54243(17) 0.0463(7) Uani 1 1 d . . . . .
 C47 C 0.13624(11) 0.47558(11) 0.52414(16) 0.0457(7) Uani 1 1 d . . . . .
 C48 C 0.12915(12) 0.43368(11) 0.54722(17) 0.0467(7) Uani 1 1 d . . . . .
 H48 H 0.147523 0.411016 0.534800 0.056 Uiso 1 1 calc R . . . .
 C49 C 0.09401(12) 0.42600(11) 0.58939(17) 0.0461(7) Uani 1 1 d . . . . .
 C50 C 0.11711(12) 0.55226(12) 0.50691(19) 0.0517(8) Uani 1 1 d . . . . .
 H50 H 0.096855 0.575673 0.518776 0.062 Uiso 1 1 calc R . . . .
 C51 C 0.11684(13) 0.54091(13) 0.43280(19) 0.0576(10) Uani 1 1 d . . . . .
 C52 C 0.14573(13) 0.50776(13) 0.41612(18) 0.0566(9) Uani 1 1 d . . . . .
 C53 C 0.17154(12) 0.49014(12) 0.47498(17) 0.0491(8) Uani 1 1 d . . . . .
 H53 H 0.191963 0.466879 0.463105 0.059 Uiso 1 1 calc R . . . .
 C54 C 0.14811(17) 0.49319(18) 0.3513(2) 0.0730(12) Uani 1 1 d . . . . .
 H54 H 0.167084 0.470751 0.340096 0.088 Uiso 1 1 calc R . . . .
 C55 C 0.1224(2) 0.5120(2) 0.3040(2) 0.0892(17) Uani 1 1 d . . . . .
 H55 H 0.124138 0.502201 0.260535 0.107 Uiso 1 1 calc R . . . .
 C56 C 0.0946(2) 0.5446(2) 0.3196(2) 0.0864(17) Uani 1 1 d . . . . .
 H56 H 0.077462 0.556924 0.286579 0.104 Uiso 1 1 calc R . . . .
 C57 C 0.09092(16) 0.56020(16) 0.3851(2) 0.0734(13) Uani 1 1 d . . . . .
 H57 H 0.071807 0.582645 0.395712 0.088 Uiso 1 1 calc R . . . .
 C58 C 0.19357(12) 0.52984(12) 0.50535(17) 0.0491(8) Uani 1 1 d . . . . .
 C59 C 0.16458(12) 0.56258(12) 0.52294(18) 0.0506(8) Uani 1 1 d . . . . .
 C60 C 0.17905(12) 0.60115(12) 0.55059(18) 0.0509(8) Uani 1 1 d . . . . .
 H60 H 0.159447 0.622831 0.562709 0.061 Uiso 1 1 calc R . . . .
 C61 C 0.22410(13) 0.60684(12) 0.55994(17) 0.0522(8) Uani 1 1 d . . . . .
 C62 C 0.25402(12) 0.57524(12) 0.54155(17) 0.0501(8) Uani 1 1 d . . . . .
 C63 C 0.23785(12) 0.53604(12) 0.51399(17) 0.0501(8) Uani 1 1 d . . . . .
 H63 H 0.257203 0.514215 0.501563 0.060 Uiso 1 1 calc R . . . .
 C64 C 0.30271(13) 0.58204(14) 0.55138(18) 0.0561(9) Uani 1 1 d . . . . .
 H64A H 0.318619 0.564693 0.519415 0.067 Uiso 1 1 calc R . . . .
 H64B H 0.309807 0.612430 0.543786 0.067 Uiso 1 1 calc R . . . .
 N1 N 0.20644(11) 0.39387(13) 0.6540(2) 0.0688(9) Uani 1 1 d . . . . .
 N2 N 0.16563(14) 0.60969(14) 0.7424(2) 0.0752(11) Uani 1 1 d . . . . .
 C65 C 0.23211(14) 0.42580(16) 0.6301(2) 0.0675(11) Uani 1 1 d . . . . .
 H65 H 0.254299 0.419093 0.600495 0.081 Uiso 1 1 calc R . . . .
 C66 C 0.22562(12) 0.46826(14) 0.6493(2) 0.0586(9) Uani 1 1 d . . . . .
 H66 H 0.243423 0.490138 0.632531 0.070 Uiso 1 1 calc R . . . .
 C67 C 0.19272(11) 0.47878(14) 0.69361(18) 0.0544(9) Uani 1 1 d . . . . .
 C68 C 0.16756(13) 0.44412(16) 0.7179(2) 0.0656(11) Uani 1 1 d . . . . .
 H68 H 0.145596 0.449589 0.748445 0.079 Uiso 1 1 calc R . . . .
 C69 C 0.17487(14) 0.40315(16) 0.6975(2) 0.0703(12) Uani 1 1 d . . . . .
 H69 H 0.157646 0.380697 0.713941 0.084 Uiso 1 1 calc R . . . .
 C70 C 0.21347(19) 0.34870(17) 0.6321(3) 0.0915(16) Uani 1 1 d . . . . .
 H70A H 0.202699 0.345272 0.587889 0.137 Uiso 1 1 calc GR . . . .
 H70B H 0.198243 0.329170 0.661072 0.137 Uiso 1 1 calc GR . . . .
 H70C H 0.244057 0.342191 0.633095 0.137 Uiso 1 1 calc GR . . . .
 C71 C 0.18337(12) 0.52403(15) 0.71194(18) 0.0582(10) Uani 1 1 d . . . . .
 C72 C 0.13250(17) 0.58080(19) 0.7389(3) 0.0864(15) Uani 1 1 d . . . . .
 H72 H 0.104054 0.589991 0.746355 0.104 Uiso 1 1 calc R . . . .
 C73 C 0.20674(14) 0.59697(16) 0.7303(2) 0.0671(11) Uani 1 1 d . . . . .
 H73 H 0.229036 0.617465 0.731880 0.080 Uiso 1 1 calc R . . . .
 C74 C 0.21637(13) 0.55553(16) 0.7161(2) 0.0646(11) Uani 1 1 d . . . . .
 H74 H 0.245210 0.547514 0.708949 0.077 Uiso 1 1 calc R . . . .
 C75 C 0.14070(15) 0.53811(17) 0.7244(3) 0.0752(13) Uani 1 1 d . . . . .
 H75 H 0.117826 0.518271 0.722728 0.090 Uiso 1 1 calc R . . . .
 C76 C 0.1555(2) 0.6557(2) 0.7574(3) 0.0998(18) Uani 1 1 d . . . . .
 H76A H 0.125210 0.661132 0.748816 0.150 Uiso 1 1 calc GR . . . .
 H76B H 0.172998 0.674334 0.730182 0.150 Uiso 1 1 calc GR . . . .
 H76C H 0.161631 0.661445 0.803110 0.150 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
 P1 F1 1.617(5) . ?
 P1 F2 1.538(9) . ?
 P1 F3 1.551(8) . ?
 P1 F4 1.572(7) . ?
 P1 F5 1.524(7) . ?
 P1 F6 1.578(11) . ?
 P2 F10 1.583(4) . ?
 P2 F11 1.579(3) . ?
 P2 F12 1.555(5) . ?
 P2 F13 1.562(4) . ?
 P2 F14 1.574(4) . ?
 P2 F15 1.585(4) . ?
 P3 F7 1.529(4) 2_565 ?
 P3 F7 1.529(4) . ?
 P3 F8 1.597(2) 2_565 ?
 P3 F8 1.597(2) . ?
 P3 F9 1.546(3) 2_565 ?
 P3 F9 1.546(3) . ?
 O1 C1 1.382(4) . ?
 O2 C19 1.372(4) . ?
 O3 C28 1.368(4) . ?
 O4 C41 1.371(4) . ?
 O5 C49 1.389(4) . ?
 O6 C61 1.378(4) . ?
 C1 C2 1.405(5) . ?
 C1 C6 1.389(5) . ?
 C2 C3 1.401(5) . ?
 C2 C64 1.515(5) . ?
 C3 C4 1.388(4) . ?
 C4 C5 1.392(4) . ?
 C4 C10 1.530(4) . ?
 C5 C6 1.383(4) . ?
 C5 C7 1.518(4) . ?
 C7 C8 1.533(4) . ?
 C7 C16 1.525(4) . ?
 C8 C9 1.396(4) . ?
 C8 C14 1.382(4) . ?
 C9 C10 1.530(4) . ?
 C9 C11 1.384(4) . ?
 C10 C15 1.524(4) . ?
 C11 C12 1.388(5) . ?
 C12 C13 1.395(5) . ?
 C13 C14 1.398(5) . ?
 C15 C16 1.399(4) . ?
 C15 C20 1.391(4) . ?
 C16 C17 1.378(4) . ?
 C17 C18 1.400(4) . ?
 C18 C19 1.397(4) . ?
 C18 C21 1.518(4) . ?
 C19 C20 1.396(4) . ?
 C21 C22 1.516(4) . ?
 C22 C23 1.399(4) . ?
 C22 C28 1.400(4) . ?
 C23 C24 1.386(4) . ?
 C24 C25 1.397(4) . ?
 C24 C29 1.520(4) . ?
 C25 C27 1.394(4) . ?
 C25 C32 1.516(4) . ?
 C27 C28 1.393(4) . ?
 C29 C30 1.534(4) . ?
 C29 C37 1.533(4) . ?
 C30 C31 1.402(4) . ?
 C30 C36 1.385(4) . ?
 C31 C32 1.527(4) . ?
 C31 C33 1.388(4) . ?
 C32 C38 1.514(4) . ?
 C33 C34 1.388(5) . ?
 C34 C35 1.370(5) . ?
 C35 C36 1.398(5) . ?
 C37 C38 1.398(4) . ?
 C37 C42 1.384(4) . ?
 C38 C39 1.384(4) . ?
 C39 C40 1.408(5) . ?
 C40 C41 1.389(5) . ?
 C40 C43 1.520(4) . ?
 C41 C42 1.396(5) . ?
 C43 C44 1.509(5) . ?
 C44 C45 1.403(5) . ?
 C44 C49 1.392(5) . ?
 C45 C46 1.385(5) . ?
 C46 C47 1.399(5) . ?
 C46 C50 1.530(4) . ?
 C47 C48 1.386(5) . ?
 C47 C53 1.537(5) . ?
 C48 C49 1.395(5) . ?
 C50 C51 1.540(6) . ?
 C50 C59 1.526(5) . ?
 C51 C52 1.391(6) . ?
 C51 C57 1.384(5) . ?
 C52 C53 1.530(5) . ?
 C52 C54 1.388(6) . ?
 C53 C58 1.523(5) . ?
 C54 C55 1.368(7) . ?
 C55 C56 1.354(9) . ?
 C56 C57 1.415(8) . ?
 C58 C59 1.388(6) . ?
 C58 C63 1.383(5) . ?
 C59 C60 1.383(5) . ?
 C60 C61 1.407(5) . ?
 C61 C62 1.387(6) . ?
 C62 C63 1.416(5) . ?
 C62 C64 1.522(5) . ?
 N1 C65 1.347(5) . ?
 N1 C69 1.340(6) . ?
 N1 C70 1.471(7) . ?
 N2 C72 1.351(6) . ?
 N2 C73 1.343(6) . ?
 N2 C76 1.477(7) . ?
 C65 C66 1.375(6) . ?
 C66 C67 1.388(6) . ?
 C67 C68 1.404(5) . ?
 C67 C71 1.466(6) . ?
 C68 C69 1.342(7) . ?
 C71 C74 1.403(5) . ?
 C71 C75 1.402(6) . ?
 C72 C75 1.366(7) . ?
 C73 C74 1.337(7) . ?

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
 F2 P1 F1 89.6(4) . . ?
 F2 P1 F3 85.6(8) . . ?
 F2 P1 F4 91.4(5) . . ?
 F2 P1 F6 95.6(8) . . ?
 F3 P1 F1 91.2(4) . . ?
 F3 P1 F4 91.6(5) . . ?
 F3 P1 F6 174.4(5) . . ?
 F4 P1 F1 177.1(5) . . ?
 F4 P1 F6 93.8(6) . . ?
 F5 P1 F1 89.1(4) . . ?
 F5 P1 F2 178.4(7) . . ?
 F5 P1 F3 95.3(6) . . ?
 F5 P1 F4 89.9(5) . . ?
 F5 P1 F6 83.4(6) . . ?
 F6 P1 F1 83.3(4) . . ?
 F10 P2 F15 87.1(3) . . ?
 F11 P2 F10 87.7(2) . . ?
 F11 P2 F15 90.71(19) . . ?
 F12 P2 F10 92.0(3) . . ?
 F12 P2 F11 89.4(3) . . ?
 F12 P2 F13 88.4(3) . . ?
 F12 P2 F14 92.1(3) . . ?
 F12 P2 F15 179.1(3) . . ?
 F13 P2 F10 179.3(3) . . ?
 F13 P2 F11 91.8(2) . . ?
 F13 P2 F14 90.2(2) . . ?
 F13 P2 F15 92.4(3) . . ?
 F14 P2 F10 90.2(2) . . ?
 F14 P2 F11 177.5(2) . . ?
 F14 P2 F15 87.8(2) . . ?
 F7 P3 F7 91.8(6) 2_565 . ?
 F7 P3 F8 91.28(19) . 2_565 ?
 F7 P3 F8 89.17(19) 2_565 2_565 ?
 F7 P3 F8 89.18(19) . . ?
 F7 P3 F8 91.29(19) 2_565 . ?
 F7 P3 F9 177.9(4) 2_565 2_565 ?
 F7 P3 F9 90.3(4) 2_565 . ?
 F7 P3 F9 90.3(4) . 2_565 ?
 F7 P3 F9 177.9(4) . . ?
 F8 P3 F8 179.3(2) . 2_565 ?
 F9 P3 F8 91.05(18) . . ?
 F9 P3 F8 88.48(18) 2_565 . ?
 F9 P3 F8 88.47(18) . 2_565 ?
 F9 P3 F8 91.04(18) 2_565 2_565 ?
 F9 P3 F9 87.6(5) . 2_565 ?
 O1 C1 C2 118.4(3) . . ?
 O1 C1 C6 120.0(3) . . ?
 C6 C1 C2 121.5(3) . . ?
 C1 C2 C64 120.7(3) . . ?
 C3 C2 C1 118.1(3) . . ?
 C3 C2 C64 121.2(3) . . ?
 C4 C3 C2 120.6(3) . . ?
 C3 C4 C5 120.0(3) . . ?
 C3 C4 C10 126.4(3) . . ?
 C5 C4 C10 113.5(3) . . ?
 C4 C5 C7 113.2(3) . . ?
 C6 C5 C4 120.6(3) . . ?
 C6 C5 C7 126.2(3) . . ?
 C5 C6 C1 119.2(3) . . ?
 C5 C7 C8 105.7(2) . . ?
 C5 C7 C16 105.8(2) . . ?
 C16 C7 C8 105.1(2) . . ?
 C9 C8 C7 113.1(3) . . ?
 C14 C8 C7 126.1(3) . . ?
 C14 C8 C9 120.8(3) . . ?
 C8 C9 C10 113.2(3) . . ?
 C11 C9 C8 120.0(3) . . ?
 C11 C9 C10 126.8(3) . . ?
 C4 C10 C9 105.4(2) . . ?
 C15 C10 C4 105.5(2) . . ?
 C15 C10 C9 105.2(2) . . ?
 C9 C11 C12 119.4(3) . . ?
 C11 C12 C13 120.8(3) . . ?
 C12 C13 C14 119.6(3) . . ?
 C8 C14 C13 119.4(3) . . ?
 C16 C15 C10 113.1(3) . . ?
 C20 C15 C10 127.4(3) . . ?
 C20 C15 C16 119.5(3) . . ?
 C15 C16 C7 113.4(3) . . ?
 C17 C16 C7 126.2(3) . . ?
 C17 C16 C15 120.4(3) . . ?
 C16 C17 C18 121.1(3) . . ?
 C17 C18 C21 120.1(3) . . ?
 C19 C18 C17 118.1(3) . . ?
 C19 C18 C21 121.8(3) . . ?
 O2 C19 C18 117.2(3) . . ?
 O2 C19 C20 121.6(3) . . ?
 C20 C19 C18 121.1(3) . . ?
 C15 C20 C19 119.7(3) . . ?
 C22 C21 C18 112.3(2) . . ?
 C23 C22 C21 121.1(3) . . ?
 C23 C22 C28 118.5(3) . . ?
 C28 C22 C21 120.4(3) . . ?
 C24 C23 C22 120.4(3) . . ?
 C23 C24 C25 120.3(3) . . ?
 C23 C24 C29 126.6(3) . . ?
 C25 C24 C29 113.0(2) . . ?
 C24 C25 C32 113.7(2) . . ?
 C27 C25 C24 120.3(3) . . ?
 C27 C25 C32 125.9(3) . . ?
 C28 C27 C25 118.7(3) . . ?
 O3 C28 C22 117.3(3) . . ?
 O3 C28 C27 121.0(3) . . ?
 C27 C28 C22 121.7(3) . . ?
 C24 C29 C30 104.6(2) . . ?
 C24 C29 C37 106.1(2) . . ?
 C37 C29 C30 105.7(2) . . ?
 C31 C30 C29 112.6(2) . . ?
 C36 C30 C29 127.5(3) . . ?
 C36 C30 C31 119.8(3) . . ?
 C30 C31 C32 113.5(3) . . ?
 C33 C31 C30 120.5(3) . . ?
 C33 C31 C32 126.0(3) . . ?
 C25 C32 C31 104.1(2) . . ?
 C38 C32 C25 107.0(2) . . ?
 C38 C32 C31 105.4(2) . . ?
 C31 C33 C34 119.1(3) . . ?
 C35 C34 C33 120.5(3) . . ?
 C34 C35 C36 121.1(3) . . ?
 C30 C36 C35 118.9(3) . . ?
 C38 C37 C29 112.9(3) . . ?
 C42 C37 C29 126.6(3) . . ?
 C42 C37 C38 120.5(3) . . ?
 C37 C38 C32 113.6(3) . . ?
 C39 C38 C32 127.0(3) . . ?
 C39 C38 C37 119.4(3) . . ?
 C38 C39 C40 121.0(3) . . ?
 C39 C40 C43 120.2(3) . . ?
 C41 C40 C39 118.4(3) . . ?
 C41 C40 C43 121.4(3) . . ?
 O4 C41 C40 118.5(3) . . ?
 O4 C41 C42 120.3(3) . . ?
 C40 C41 C42 121.2(3) . . ?
 C37 C42 C41 119.5(3) . . ?
 C44 C43 C40 112.5(3) . . ?
 C45 C44 C43 120.3(3) . . ?
 C49 C44 C43 122.4(3) . . ?
 C49 C44 C45 117.3(3) . . ?
 C46 C45 C44 121.2(3) . . ?
 C45 C46 C47 120.1(3) . . ?
 C45 C46 C50 126.2(3) . . ?
 C47 C46 C50 113.5(3) . . ?
 C46 C47 C53 113.2(3) . . ?
 C48 C47 C46 119.9(3) . . ?
 C48 C47 C53 126.8(3) . . ?
 C47 C48 C49 119.0(3) . . ?
 O5 C49 C44 117.4(3) . . ?
 O5 C49 C48 120.1(3) . . ?
 C44 C49 C48 122.5(3) . . ?
 C46 C50 C51 105.2(3) . . ?
 C59 C50 C46 104.7(3) . . ?
 C59 C50 C51 105.0(3) . . ?
 C52 C51 C50 113.5(3) . . ?
 C57 C51 C50 125.9(4) . . ?
 C57 C51 C52 120.6(4) . . ?
 C51 C52 C53 113.6(3) . . ?
 C54 C52 C51 119.9(4) . . ?
 C54 C52 C53 126.5(4) . . ?
 C52 C53 C47 104.0(3) . . ?
 C58 C53 C47 106.5(3) . . ?
 C58 C53 C52 105.2(3) . . ?
 C55 C54 C52 119.8(5) . . ?
 C56 C55 C54 120.8(5) . . ?
 C55 C56 C57 121.3(5) . . ?
 C51 C57 C56 117.6(5) . . ?
 C59 C58 C53 113.4(3) . . ?
 C63 C58 C53 126.7(4) . . ?
 C63 C58 C59 119.8(3) . . ?
 C58 C59 C50 114.0(3) . . ?
 C60 C59 C50 124.8(4) . . ?
 C60 C59 C58 121.2(3) . . ?
 C59 C60 C61 118.5(4) . . ?
 O6 C61 C60 120.3(4) . . ?
 O6 C61 C62 117.8(3) . . ?
 C62 C61 C60 121.9(3) . . ?
 C61 C62 C63 117.9(3) . . ?
 C61 C62 C64 121.3(3) . . ?
 C63 C62 C64 120.8(4) . . ?
 C58 C63 C62 120.7(4) . . ?
 C2 C64 C62 111.3(3) . . ?
 C65 N1 C70 119.5(4) . . ?
 C69 N1 C65 120.3(4) . . ?
 C69 N1 C70 120.3(4) . . ?
 C72 N2 C76 118.6(5) . . ?
 C73 N2 C72 120.4(5) . . ?
 C73 N2 C76 120.9(4) . . ?
 N1 C65 C66 120.2(4) . . ?
 C65 C66 C67 120.6(4) . . ?
 C66 C67 C68 116.8(4) . . ?
 C66 C67 C71 121.8(3) . . ?
 C68 C67 C71 121.4(4) . . ?
 C69 C68 C67 120.7(4) . . ?
 N1 C69 C68 121.5(4) . . ?
 C74 C71 C67 121.8(4) . . ?
 C75 C71 C67 121.4(4) . . ?
 C75 C71 C74 116.8(4) . . ?
 N2 C72 C75 120.2(5) . . ?
 C74 C73 N2 121.6(4) . . ?
 C73 C74 C71 120.6(4) . . ?
 C72 C75 C71 120.4(4) . . ?

_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  3.599
_oxdiff_exptl_absorpt_empirical_full_min  0.629
