# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

data_3
_audit_creation_date               2022-01-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
D. Kratzert, I. Krossing, (2018), J. Appl. Cryst. 51, 928-934. 

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kratzert, D., Holstein, J.J. & Krossing, I. (2015). J. Appl. Cryst. 48, 933-938.

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(B F4), 2(C12 H24 O6), C5 H10 N3, C5 H11 N3'
_chemical_formula_sum              'C34 H69 B2 F8 N6 O12'
_chemical_formula_weight           927.57
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C H O N B F'
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'
 'B' 'B' 0.0090 0.0039 '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'

_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 21/c'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     10.6823(2)
_cell_length_b                     28.9209(7)
_cell_length_c                     15.9356(3)
_cell_angle_alpha                  90
_cell_angle_beta                   103.244(2)
_cell_angle_gamma                  90
_cell_volume                       4792.23(18)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8639
_cell_measurement_temperature      280.9(9)
_cell_measurement_theta_max        68.1500
_cell_measurement_theta_min        3.0610
_shelx_estimated_absorpt_T_max     0.908
_shelx_estimated_absorpt_T_min     0.890
_exptl_absorpt_coefficient_mu      0.990
_exptl_absorpt_correction_T_max    0.906
_exptl_absorpt_correction_T_min    0.888
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      1.286
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1972
_exptl_crystal_size_max            0.12
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0270
_diffrn_reflns_av_unetI/netI       0.0251
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.958
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         36
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -20
_diffrn_reflns_number              34798
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.958
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           75.870
_diffrn_reflns_theta_min           3.056
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        280.9(9)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     34.00  66.00   0.50    0.50    --  107.00 -61.00-180.00   64
  2  ω     37.00  65.00   0.50    0.50    --  107.00 -61.00-120.00   56
  3  ω     88.00 173.00   0.50    0.50    --  107.00  30.00 -90.00  170
  4  ω    133.00 158.00   0.50    0.50    --  107.00  90.00 -46.00   50
  5  ω     36.00  61.00   0.50    0.50    --  107.00 -61.00  90.00   50
  6  ω     38.00 102.00   0.50    0.50    --  107.00 -77.00  30.00  128
  7  ω    -72.00 -19.00   0.50    0.50    --  -45.28  90.00 -46.00  106
  8  ω   -112.00 -28.00   0.50    0.50    -- -102.00 125.00  90.00  168
  9  ω    -15.00  28.00   0.50    0.50    --  -45.28  90.00 -46.00   86
 10  ω    -97.00 -46.00   0.50    0.50    -- -102.00  90.00 -46.00  102
 11  ω   -104.00 -64.00   0.50    0.50    -- -102.00  77.00 -60.00   80
 12  ω    -63.00 -37.00   0.50    0.50    -- -102.00  61.00 -60.00   52
 13  ω    -55.00 -28.00   0.50    0.50    -- -102.00  77.00 -60.00   54
 14  ω    -69.00 -44.00   0.50    0.50    -- -102.00  61.00  90.00   50
 15  ω    -69.00 -38.00   0.50    0.50    -- -102.00  61.00 150.00   62
 16  ω    -69.00 -33.00   0.50    0.50    -- -102.00  61.00 120.00   72
 17  ω   -175.00 -84.00   0.50    0.50    -- -102.00 -94.00-120.00  182
 18  ω   -161.00 -80.00   0.50    0.50    -- -102.00 -90.00-161.00  162
 19  ω   -117.00 -27.00   0.50    0.50    --  -45.28 -57.00-150.00  180
 20  ω    -40.00  20.00   0.50    0.50    --  -45.28  37.00-180.00  120
 21  ω    -17.00  33.00   0.50    0.50    --  -45.28  19.00  90.00  100
 22  ω    -24.00  26.00   0.50    0.50    --   45.28 -90.00-161.00  100
 23  ω     50.00  97.00   0.50    0.50    --  107.00 -90.00-161.00   94
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1129239000
_diffrn_orient_matrix_UB_12        0.0114514000
_diffrn_orient_matrix_UB_13        -0.0764035000
_diffrn_orient_matrix_UB_21        -0.0152930000
_diffrn_orient_matrix_UB_22        0.0474598000
_diffrn_orient_matrix_UB_23        0.0403881000
_diffrn_orient_matrix_UB_31        0.0947618000
_diffrn_orient_matrix_UB_32        0.0212618000
_diffrn_orient_matrix_UB_33        -0.0489376000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5954
_reflns_number_total               9564
_reflns_odcompleteness_completeness  99.85
_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.
 
 _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 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.836
_refine_diff_density_min           -0.384
_refine_diff_density_rms           0.052
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.069
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       761
_refine_ls_number_reflns           9564
_refine_ls_number_restraints       149
_refine_ls_R_factor_all            0.1233
_refine_ls_R_factor_gt             0.0922
_refine_ls_restrained_S_all        1.137
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1827P)²+1.4056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2916
_refine_ls_wR_factor_ref           0.3248
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H,H) groups
2. Restrained distances
 F7-B2 = F6A-B2
 1.3 with sigma of 0.01
 O6-C33 \\sim O6A-C33A
 with sigma of 0.04
 O1-C25 \\sim O1A-C25A
 with sigma of 0.02
 O1-C24 \\sim O1A-C24A
 with sigma of 0.02
 O4-C32 \\sim O4A-C32A
 with sigma of 0.04
 O2-C26 \\sim O2A-C26A
 with sigma of 0.02
 O2-C27 \\sim O2A-C27A
 with sigma of 0.02
 O3-C30 \\sim O3A-C30A
 with sigma of 0.04
 O4-C30 \\sim O4A-C30A
 with sigma of 0.02
 O4-C31 \\sim O4A-C31A
 with sigma of 0.02
 O5-C32 \\sim O5A-C32A
 with sigma of 0.02
 O3-C28 \\sim O3A-C28A
 with sigma of 0.02
 O5-C33 \\sim O5A-C33A
 with sigma of 0.02
 O3-C29 \\sim O3A-C29A
 with sigma of 0.02
 O5-C31 \\sim O5A-C31A
 with sigma of 0.04
 O6-C23 \\sim O6A-C23A
 with sigma of 0.02
 O6-C34 \\sim O6A-C34A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 O3-C27 \\sim O3A-C27A
 with sigma of 0.04
 O4-C29 \\sim O4A-C29A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 O5-C34 \\sim O5A-C34A
 with sigma of 0.04
 O6-C24 \\sim O6A-C24A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C23-C34 \\sim C23A-C34A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.04
 C28-C29 \\sim C28A-C29A
 with sigma of 0.04
 O1-C23 \\sim O1A-C23A
 with sigma of 0.04
 O1-C26 \\sim O1A-C26A
 with sigma of 0.04
 C30-C31 \\sim C30A-C31A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 O2-C25 \\sim O2A-C25A
 with sigma of 0.04
 O2-C28 \\sim O2A-C28A
 with sigma of 0.04
3. Rigid bond restraints
 C24, C26, C27, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O8, C12, O8, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C32A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C24A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30A) \\sim Ueq, Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C27A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F8A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F5A)=Sof(F7A)=Sof(F6A)=Sof(F8A)=1-FVAR(1)
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(O1A)=Sof(C24A)=Sof(H24C)=Sof(H24D)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C26A)=
 Sof(H26C)=Sof(H26D)=Sof(O6A)=Sof(O2A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(O5A)=Sof(O3A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C29A)=Sof(H29C)=
 Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(O4A)=1-FVAR(2)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C1(H1A,H1B), C2(H2A,H2B),
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B),
 C17(H17A,H17B), C21(H21A,H21B), C22(H22A,H22B), C31A(H31C,H31D), C24A(H24C,
 H24D), C25A(H25C,H25D), C23A(H23C,H23D), C26A(H26C,H26D), C34A(H34C,H34D),
 C27A(H27C,H27D), C33A(H33C,H33D), C28A(H28C,H28D), C32A(H32C,H32D), C29A(H29C,
 H29D), C30A(H30C,H30D)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C14(H14), N4(H4), N5(H5), C18(H18), C19(H19)
6.c Idealised Me refined as rotating group:
 N3(H3C,H3D,H3E), N6(H6C,H6D,H6E)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 F1 F -0.2035(3) 0.46097(9) 0.1796(2) 0.1172(8) Uani 1 1 d . . . . .
 F2 F -0.3943(2) 0.49206(9) 0.18618(19) 0.1108(8) Uani 1 1 d . . . . .
 F3 F -0.2140(2) 0.51794(11) 0.2724(2) 0.1282(10) Uani 1 1 d . . . . .
 F4 F -0.2868(3) 0.44840(14) 0.2960(3) 0.1665(16) Uani 1 1 d . . . . .
 B1 B -0.2752(4) 0.47924(17) 0.2332(3) 0.0868(12) Uani 1 1 d . . . . .
 F5 F 0.1638(14) 0.6724(4) 0.3033(8) 0.166(5) Uani 0.537(11) 1 d . . P A 1
 F6 F 0.0341(10) 0.7176(5) 0.3175(10) 0.188(6) Uani 0.537(11) 1 d . U P A 1
 F7 F 0.2152(10) 0.7409(3) 0.3099(7) 0.205(5) Uani 0.537(11) 1 d D U P A 1
 F8 F 0.2094(11) 0.7069(4) 0.4270(7) 0.172(6) Uani 0.537(11) 1 d . . P A 1
 B2 B 0.1461(6) 0.7078(3) 0.3503(5) 0.130(3) Uani 1 1 d D . . . .
 O1 O 0.7821(13) 0.7621(3) 0.0283(6) 0.104(2) Uani 0.588(11) 1 d D . P B 1
 O2 O 0.5395(10) 0.7212(4) -0.0244(6) 0.118(3) Uani 0.588(11) 1 d D . P B 1
 O3 O 0.5156(13) 0.6278(5) -0.0034(7) 0.106(3) Uani 0.588(11) 1 d D . P B 1
 O4 O 0.7350(11) 0.5731(5) -0.0038(10) 0.089(2) Uani 0.588(11) 1 d D . P B 1
 O5 O 0.9783(11) 0.6116(4) 0.0578(9) 0.096(3) Uani 0.588(11) 1 d D . P B 1
 O6 O 0.9954(10) 0.7059(3) 0.0370(7) 0.096(3) Uani 0.588(11) 1 d D . P B 1
 C23 C 1.0099(15) 0.7528(5) 0.0627(8) 0.108(4) Uani 0.588(11) 1 d D . P B 1
 H23A H 1.089354 0.765201 0.052269 0.130 Uiso 0.588(11) 1 calc R U P B 1
 H23B H 1.012311 0.755646 0.123707 0.130 Uiso 0.588(11) 1 calc R U P B 1
 C24 C 0.8955(15) 0.7792(4) 0.0100(8) 0.113(4) Uani 0.588(11) 1 d D . P B 1
 H24A H 0.904228 0.811818 0.023983 0.135 Uiso 0.588(11) 1 calc R U P B 1
 H24B H 0.892440 0.775580 -0.050934 0.135 Uiso 0.588(11) 1 calc R U P B 1
 C25 C 0.675(2) 0.7885(4) -0.0128(10) 0.131(6) Uani 0.588(11) 1 d D . P B 1
 H25A H 0.671276 0.790236 -0.074125 0.157 Uiso 0.588(11) 1 calc R U P B 1
 H25B H 0.682997 0.819717 0.010271 0.157 Uiso 0.588(11) 1 calc R U P B 1
 C26 C 0.5521(15) 0.7654(5) 0.0030(8) 0.135(4) Uani 0.588(11) 1 d D U P B 1
 H26A H 0.554131 0.766267 0.064105 0.162 Uiso 0.588(11) 1 calc R U P B 1
 H26B H 0.477670 0.782898 -0.026884 0.162 Uiso 0.588(11) 1 calc R U P B 1
 C27 C 0.4342(12) 0.7052(6) -0.0030(9) 0.114(4) Uani 0.588(11) 1 d D U P B 1
 H27A H 0.361259 0.725204 -0.025669 0.137 Uiso 0.588(11) 1 calc R U P B 1
 H27B H 0.446629 0.703460 0.059109 0.137 Uiso 0.588(11) 1 calc R U P B 1
 C28 C 0.4120(10) 0.6566(5) -0.0438(8) 0.115(3) Uani 0.588(11) 1 d D U P B 1
 H28A H 0.331486 0.644012 -0.035738 0.139 Uiso 0.588(11) 1 calc R U P B 1
 H28B H 0.407702 0.658464 -0.105177 0.139 Uiso 0.588(11) 1 calc R U P B 1
 C29 C 0.5061(11) 0.5859(6) -0.0441(7) 0.105(4) Uani 0.588(11) 1 d D . P B 1
 H29A H 0.512021 0.590042 -0.103525 0.126 Uiso 0.588(11) 1 calc R U P B 1
 H29B H 0.423786 0.571816 -0.044066 0.126 Uiso 0.588(11) 1 calc R U P B 1
 C30 C 0.6162(14) 0.5545(4) 0.0036(7) 0.099(3) Uani 0.588(11) 1 d D . P B 1
 H30A H 0.613771 0.552202 0.063887 0.119 Uiso 0.588(11) 1 calc R U P B 1
 H30B H 0.605828 0.523687 -0.021140 0.119 Uiso 0.588(11) 1 calc R U P B 1
 C31 C 0.8397(15) 0.5453(4) 0.0377(9) 0.096(4) Uani 0.588(11) 1 d D . P B 1
 H31A H 0.829511 0.514143 0.014426 0.115 Uiso 0.588(11) 1 calc R U P B 1
 H31B H 0.843130 0.543652 0.098964 0.115 Uiso 0.588(11) 1 calc R U P B 1
 C32 C 0.9630(14) 0.5665(4) 0.0229(8) 0.108(3) Uani 0.588(11) 1 d D . P B 1
 H32A H 1.035871 0.547552 0.050084 0.130 Uiso 0.588(11) 1 calc R U P B 1
 H32B H 0.959532 0.567768 -0.038431 0.130 Uiso 0.588(11) 1 calc R U P B 1
 C33 C 1.0883(12) 0.6305(7) 0.0431(12) 0.129(6) Uani 0.588(11) 1 d D . P B 1
 H33A H 1.084549 0.630824 -0.018338 0.155 Uiso 0.588(11) 1 calc R U P B 1
 H33B H 1.161924 0.612054 0.071186 0.155 Uiso 0.588(11) 1 calc R U P B 1
 C34 C 1.1023(10) 0.6796(6) 0.0784(9) 0.108(4) Uani 0.588(11) 1 d D . P B 1
 H34A H 1.108105 0.679081 0.139997 0.130 Uiso 0.588(11) 1 calc R U P B 1
 H34B H 1.180490 0.693346 0.068471 0.130 Uiso 0.588(11) 1 calc R U P B 1
 O7 O 0.4037(3) 0.33682(11) 0.2342(2) 0.1074(9) Uani 1 1 d . . . . .
 O8 O 0.1381(3) 0.36073(11) 0.2032(2) 0.1153(10) Uani 1 1 d . U . . .
 O9 O 0.0730(3) 0.38393(11) 0.3606(2) 0.1042(9) Uani 1 1 d . . . . .
 O10 O 0.2034(5) 0.45621(14) 0.4549(3) 0.1462(15) Uani 1 1 d . . . . .
 O11 O 0.4748(4) 0.42798(15) 0.49779(19) 0.1349(15) Uani 1 1 d . . . . .
 O12 O 0.5485(3) 0.35673(11) 0.3993(2) 0.1094(10) Uani 1 1 d . . . . .
 C1 C 0.0594(7) 0.33429(18) 0.2404(4) 0.139(2) Uani 1 1 d . U . . .
 H1A H 0.110477 0.311823 0.278801 0.167 Uiso 1 1 calc R U . . .
 H1B H -0.001151 0.317623 0.196088 0.167 Uiso 1 1 calc R U . . .
 C2 C -0.0139(5) 0.3648(2) 0.2912(5) 0.128(2) Uani 1 1 d . . . . .
 H2A H -0.058790 0.389172 0.254408 0.153 Uiso 1 1 calc R U . . .
 H2B H -0.077010 0.346489 0.311598 0.153 Uiso 1 1 calc R U . . .
 C3 C 0.0162(6) 0.4121(2) 0.4124(5) 0.138(2) Uani 1 1 d . . . . .
 H3A H -0.046237 0.394391 0.434610 0.166 Uiso 1 1 calc R U . . .
 H3B H -0.028503 0.437461 0.378375 0.166 Uiso 1 1 calc R U . . .
 C4 C 0.1144(8) 0.4304(2) 0.4841(5) 0.148(2) Uani 1 1 d . . . . .
 H4A H 0.073789 0.449501 0.520331 0.177 Uiso 1 1 calc R U . . .
 H4B H 0.157353 0.404995 0.518847 0.177 Uiso 1 1 calc R U . . .
 C5 C 0.3069(10) 0.4759(3) 0.5208(6) 0.173(3) Uani 1 1 d . U . . .
 H5A H 0.346486 0.500791 0.495241 0.207 Uiso 1 1 calc R U . . .
 H5B H 0.270201 0.489315 0.565607 0.207 Uiso 1 1 calc R U . . .
 C6 C 0.4056(9) 0.4434(3) 0.5601(4) 0.163(3) Uani 1 1 d . U . . .
 H6A H 0.464620 0.457924 0.608160 0.196 Uiso 1 1 calc R U . . .
 H6B H 0.366659 0.417029 0.581922 0.196 Uiso 1 1 calc R U . . .
 C7 C 0.5799(8) 0.3970(2) 0.5303(4) 0.154(3) Uani 1 1 d . U . . .
 H7A H 0.548833 0.370067 0.555670 0.184 Uiso 1 1 calc R U . . .
 H7B H 0.643623 0.412306 0.574740 0.184 Uiso 1 1 calc R U . . .
 C8 C 0.6387(5) 0.3825(2) 0.4602(5) 0.147(3) Uani 1 1 d . . . . .
 H8A H 0.665546 0.409444 0.432585 0.177 Uiso 1 1 calc R U . . .
 H8B H 0.714065 0.363710 0.482938 0.177 Uiso 1 1 calc R U . . .
 C9 C 0.6021(6) 0.3370(2) 0.3330(5) 0.141(3) Uani 1 1 d . . . . .
 H9A H 0.676332 0.318299 0.358568 0.169 Uiso 1 1 calc R U . . .
 H9B H 0.629956 0.361465 0.299708 0.169 Uiso 1 1 calc R U . . .
 C10 C 0.5048(8) 0.3083(2) 0.2763(5) 0.139(2) Uani 1 1 d . . . . .
 H10A H 0.542541 0.292651 0.234256 0.167 Uiso 1 1 calc R U . . .
 H10B H 0.472653 0.285124 0.309979 0.167 Uiso 1 1 calc R U . . .
 C11 C 0.3041(9) 0.3083(2) 0.1845(4) 0.153(3) Uani 1 1 d . . . . .
 H11A H 0.336930 0.290192 0.142952 0.183 Uiso 1 1 calc R U . . .
 H11B H 0.271173 0.287323 0.221783 0.183 Uiso 1 1 calc R U . . .
 C12 C 0.2112(10) 0.3369(2) 0.1440(3) 0.164(3) Uani 1 1 d . U . . .
 H12A H 0.150645 0.319463 0.100907 0.196 Uiso 1 1 calc R U . . .
 H12B H 0.249318 0.360340 0.114119 0.196 Uiso 1 1 calc R U . . .
 N1 N 0.0413(3) 0.53118(11) 0.2606(2) 0.0854(8) Uani 1 1 d . . . . .
 H1 H -0.035182 0.533390 0.268996 0.103 Uiso 1 1 calc R U . . .
 N2 N 0.2389(3) 0.54948(10) 0.2585(2) 0.0855(9) Uani 1 1 d . . . . .
 N3 N 0.3242(2) 0.41601(9) 0.32439(16) 0.0688(7) Uani 1 1 d . . . . .
 H3C H 0.284477 0.396058 0.284578 0.083 Uiso 1 1 calc R U . . .
 H3D H 0.266164 0.430949 0.346306 0.083 Uiso 1 1 calc R U . . .
 H3E H 0.377870 0.400783 0.366231 0.083 Uiso 1 1 calc R U . . .
 C13 C 0.0920(3) 0.49382(13) 0.2315(2) 0.0802(9) Uani 1 1 d . . . . .
 H13 H 0.050964 0.465772 0.215356 0.096 Uiso 1 1 calc R U . . .
 C14 C 0.1304(4) 0.56440(15) 0.2743(3) 0.0917(11) Uani 1 1 d . . . . .
 H14 H 0.117367 0.594172 0.292711 0.110 Uiso 1 1 calc R U . . .
 C15 C 0.2136(3) 0.50470(10) 0.23010(18) 0.0611(7) Uani 1 1 d . . . . .
 C16 C 0.3147(3) 0.47509(13) 0.2083(2) 0.0774(9) Uani 1 1 d . . . . .
 H16A H 0.369434 0.494175 0.181576 0.093 Uiso 1 1 calc R U . . .
 H16B H 0.273924 0.452351 0.166039 0.093 Uiso 1 1 calc R U . . .
 C17 C 0.3983(3) 0.45003(12) 0.2841(2) 0.0755(9) Uani 1 1 d . . . . .
 H17A H 0.466360 0.433904 0.265023 0.091 Uiso 1 1 calc R U . . .
 H17B H 0.438049 0.472522 0.327199 0.091 Uiso 1 1 calc R U . . .
 N4 N 0.4413(3) 0.62006(14) 0.2371(2) 0.0882(9) Uani 1 1 d . . . . .
 H4 H 0.374144 0.603321 0.235286 0.106 Uiso 1 1 calc R U . . .
 N5 N 0.5665(4) 0.68025(12) 0.2482(2) 0.0968(10) Uani 1 1 d . . . . .
 H5 H 0.592513 0.708445 0.254371 0.116 Uiso 1 1 calc R U . . .
 N6 N 0.7648(2) 0.66802(9) 0.08524(15) 0.0653(6) Uani 1 1 d . . . . .
 H6C H 0.780050 0.691816 0.053605 0.078 Uiso 1 1 calc R U . . .
 H6D H 0.680791 0.662075 0.073141 0.078 Uiso 1 1 calc R U . . .
 H6E H 0.807005 0.643258 0.073313 0.078 Uiso 1 1 calc R U . . .
 C18 C 0.5582(4) 0.60532(14) 0.2292(2) 0.0814(9) Uani 1 1 d . . . . .
 H18 H 0.581155 0.574998 0.220360 0.098 Uiso 1 1 calc R U . . .
 C19 C 0.4504(4) 0.66406(19) 0.2480(3) 0.0980(12) Uani 1 1 d . . . . .
 H19 H 0.382513 0.682646 0.254959 0.118 Uiso 1 1 calc R U . . .
 C20 C 0.6346(3) 0.64238(13) 0.2365(2) 0.0716(8) Uani 1 1 d . . . . .
 C21 C 0.7756(3) 0.64435(16) 0.2359(2) 0.0872(10) Uani 1 1 d . . . . .
 H21A H 0.824375 0.650428 0.294127 0.105 Uiso 1 1 calc R U . . .
 H21B H 0.801728 0.614297 0.219019 0.105 Uiso 1 1 calc R U . . .
 C22 C 0.8088(4) 0.67956(15) 0.1781(2) 0.0850(10) Uani 1 1 d . . . . .
 H22A H 0.901469 0.683502 0.191609 0.102 Uiso 1 1 calc R U . . .
 H22B H 0.770966 0.708823 0.188840 0.102 Uiso 1 1 calc R U . . .
 F5A F 0.222(2) 0.6795(8) 0.3312(16) 0.241(9) Uani 0.463(11) 1 d . U P A 2
 F7A F 0.0372(15) 0.7310(4) 0.3281(10) 0.163(6) Uani 0.463(11) 1 d . . P A 2
 F6A F 0.0762(10) 0.6706(3) 0.3796(8) 0.201(6) Uani 0.463(11) 1 d D U P A 2
 F8A F 0.1927(11) 0.7234(6) 0.4284(9) 0.179(6) Uani 0.463(11) 1 d . U P A 2
 C31A C 0.764(2) 0.5454(5) 0.0378(11) 0.108(7) Uani 0.412(11) 1 d D . P B 2
 H31C H 0.734179 0.514891 0.016863 0.130 Uiso 0.412(11) 1 calc R U P B 2
 H31D H 0.764602 0.547032 0.098653 0.130 Uiso 0.412(11) 1 calc R U P B 2
 O1A O 0.8568(14) 0.7580(4) 0.0402(7) 0.097(3) Uani 0.412(11) 1 d D . P B 2
 C24A C 0.9753(19) 0.7649(6) 0.0205(12) 0.105(6) Uani 0.412(11) 1 d D U P B 2
 H24C H 1.004354 0.796418 0.033993 0.126 Uiso 0.412(11) 1 calc R U P B 2
 H24D H 0.969180 0.759524 -0.040395 0.126 Uiso 0.412(11) 1 calc R U P B 2
 C25A C 0.767(2) 0.7888(6) -0.0074(13) 0.126(7) Uani 0.412(11) 1 d D . P B 2
 H25C H 0.758621 0.783407 -0.068518 0.152 Uiso 0.412(11) 1 calc R U P B 2
 H25D H 0.796418 0.820327 0.005317 0.152 Uiso 0.412(11) 1 calc R U P B 2
 C23A C 1.0689(15) 0.7308(7) 0.0746(12) 0.108(5) Uani 0.412(11) 1 d D . P B 2
 H23C H 1.155577 0.736826 0.068249 0.130 Uiso 0.412(11) 1 calc R U P B 2
 H23D H 1.067679 0.734050 0.134995 0.130 Uiso 0.412(11) 1 calc R U P B 2
 C26A C 0.634(2) 0.7819(7) 0.0160(13) 0.114(7) Uani 0.412(11) 1 d D U P B 2
 H26C H 0.642360 0.786731 0.077237 0.136 Uiso 0.412(11) 1 calc R U P B 2
 H26D H 0.572172 0.803869 -0.015355 0.136 Uiso 0.412(11) 1 calc R U P B 2
 O6A O 1.0302(13) 0.6856(6) 0.0455(9) 0.099(4) Uani 0.412(11) 1 d D . P B 2
 O2A O 0.5949(12) 0.7382(4) -0.0059(9) 0.099(3) Uani 0.412(11) 1 d D . P B 2
 C34A C 1.1103(13) 0.6506(7) 0.0879(12) 0.103(4) Uani 0.412(11) 1 d D U P B 2
 H34C H 1.108659 0.650418 0.148530 0.124 Uiso 0.412(11) 1 calc R U P B 2
 H34D H 1.198014 0.656211 0.083401 0.124 Uiso 0.412(11) 1 calc R U P B 2
 C27A C 0.4811(16) 0.7319(6) 0.0129(10) 0.107(4) Uani 0.412(11) 1 d D U P B 2
 H27C H 0.425577 0.758028 -0.007389 0.128 Uiso 0.412(11) 1 calc R U P B 2
 H27D H 0.491686 0.729540 0.074848 0.128 Uiso 0.412(11) 1 calc R U P B 2
 C33A C 1.064(2) 0.6037(9) 0.0472(19) 0.161(16) Uani 0.412(11) 1 d D . P B 2
 H33C H 1.057582 0.604630 -0.014477 0.193 Uiso 0.412(11) 1 calc R U P B 2
 H33D H 1.124434 0.579576 0.071894 0.193 Uiso 0.412(11) 1 calc R U P B 2
 C28A C 0.4181(12) 0.6862(6) -0.0316(10) 0.091(4) Uani 0.412(11) 1 d D . P B
 2
 H28C H 0.334639 0.681410 -0.018664 0.109 Uiso 0.412(11) 1 calc R U P B 2
 H28D H 0.406381 0.688528 -0.093634 0.109 Uiso 0.412(11) 1 calc R U P B 2
 O5A O 0.947(2) 0.5952(5) 0.0637(11) 0.097(4) Uani 0.412(11) 1 d D . P B 2
 O3A O 0.501(2) 0.6488(7) 0.0004(13) 0.124(6) Uani 0.412(11) 1 d D . P B 2
 C32A C 0.899(2) 0.5537(6) 0.0244(11) 0.091(5) Uani 0.412(11) 1 d D U P B 2
 H32C H 0.954572 0.528354 0.048976 0.109 Uiso 0.412(11) 1 calc R U P B 2
 H32D H 0.896111 0.555164 -0.036828 0.109 Uiso 0.412(11) 1 calc R U P B 2
 C29A C 0.4653(18) 0.6112(7) -0.0512(12) 0.109(5) Uani 0.412(11) 1 d D U P B
 2
 H29C H 0.477777 0.616992 -0.108667 0.131 Uiso 0.412(11) 1 calc R U P B 2
 H29D H 0.375399 0.603917 -0.055393 0.131 Uiso 0.412(11) 1 calc R U P B 2
 C30A C 0.5517(17) 0.5712(6) -0.0083(11) 0.087(4) Uani 0.412(11) 1 d D U P B
 2
 H30C H 0.542573 0.567340 0.050469 0.105 Uiso 0.412(11) 1 calc R U P B 2
 H30D H 0.524191 0.542693 -0.039271 0.105 Uiso 0.412(11) 1 calc R U P B 2
 O4A O 0.6812(15) 0.5795(7) -0.0079(15) 0.096(4) Uani 0.412(11) 1 d D . P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 F1 B1 1.377(6) . ?
 F2 B1 1.371(5) . ?
 F3 B1 1.373(6) . ?
 F4 B1 1.367(5) . ?
 F5 B2 1.309(12) . ?
 F6 B2 1.224(11) . ?
 F7 B2 1.446(8) . ?
 F8 B2 1.254(12) . ?
 B2 F5A 1.236(19) . ?
 B2 F7A 1.319(14) . ?
 B2 F6A 1.447(9) . ?
 B2 F8A 1.311(14) . ?
 O1 C24 1.400(16) . ?
 O1 C25 1.404(18) . ?
 O2 C26 1.348(15) . ?
 O2 C27 1.331(15) . ?
 O3 C28 1.417(15) . ?
 O3 C29 1.366(15) . ?
 O4 C30 1.408(14) . ?
 O4 C31 1.413(14) . ?
 O5 C32 1.412(14) . ?
 O5 C33 1.365(17) . ?
 O6 C23 1.417(13) . ?
 O6 C34 1.405(15) . ?
 C23 H23A 0.9700 . ?
 C23 H23B 0.9700 . ?
 C23 C24 1.519(18) . ?
 C24 H24A 0.9700 . ?
 C24 H24B 0.9700 . ?
 C25 H25A 0.9700 . ?
 C25 H25B 0.9700 . ?
 C25 C26 1.55(2) . ?
 C26 H26A 0.9700 . ?
 C26 H26B 0.9700 . ?
 C27 H27A 0.9700 . ?
 C27 H27B 0.9700 . ?
 C27 C28 1.544(17) . ?
 C28 H28A 0.9700 . ?
 C28 H28B 0.9700 . ?
 C29 H29A 0.9700 . ?
 C29 H29B 0.9700 . ?
 C29 C30 1.542(17) . ?
 C30 H30A 0.9700 . ?
 C30 H30B 0.9700 . ?
 C31 H31A 0.9700 . ?
 C31 H31B 0.9700 . ?
 C31 C32 1.519(16) . ?
 C32 H32A 0.9700 . ?
 C32 H32B 0.9700 . ?
 C33 H33A 0.9700 . ?
 C33 H33B 0.9700 . ?
 C33 C34 1.522(19) . ?
 C34 H34A 0.9700 . ?
 C34 H34B 0.9700 . ?
 O7 C10 1.401(7) . ?
 O7 C11 1.433(8) . ?
 O8 C1 1.368(7) . ?
 O8 C12 1.521(9) . ?
 O9 C2 1.385(7) . ?
 O9 C3 1.394(7) . ?
 O10 C4 1.371(7) . ?
 O10 C5 1.455(10) . ?
 O11 C6 1.437(9) . ?
 O11 C7 1.437(9) . ?
 O12 C8 1.413(7) . ?
 O12 C9 1.431(7) . ?
 C1 H1A 0.9700 . ?
 C1 H1B 0.9700 . ?
 C1 C2 1.530(9) . ?
 C2 H2A 0.9700 . ?
 C2 H2B 0.9700 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C3 C4 1.462(10) . ?
 C4 H4A 0.9700 . ?
 C4 H4B 0.9700 . ?
 C5 H5A 0.9700 . ?
 C5 H5B 0.9700 . ?
 C5 C6 1.446(11) . ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C7 H7A 0.9700 . ?
 C7 H7B 0.9700 . ?
 C7 C8 1.463(11) . ?
 C8 H8A 0.9700 . ?
 C8 H8B 0.9700 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 C9 C10 1.468(9) . ?
 C10 H10A 0.9700 . ?
 C10 H10B 0.9700 . ?
 C11 H11A 0.9700 . ?
 C11 H11B 0.9700 . ?
 C11 C12 1.338(10) . ?
 C12 H12A 0.9700 . ?
 C12 H12B 0.9700 . ?
 N1 H1 0.8600 . ?
 N1 C13 1.339(5) . ?
 N1 C14 1.334(5) . ?
 N2 C14 1.314(5) . ?
 N2 C15 1.378(4) . ?
 N3 H3C 0.8900 . ?
 N3 H3D 0.8900 . ?
 N3 H3E 0.8900 . ?
 N3 C17 1.496(4) . ?
 C13 H13 0.9300 . ?
 C13 C15 1.342(4) . ?
 C14 H14 0.9300 . ?
 C15 C16 1.481(5) . ?
 C16 H16A 0.9700 . ?
 C16 H16B 0.9700 . ?
 C16 C17 1.513(5) . ?
 C17 H17A 0.9700 . ?
 C17 H17B 0.9700 . ?
 N4 H4 0.8600 . ?
 N4 C18 1.353(5) . ?
 N4 C19 1.285(6) . ?
 N5 H5 0.8600 . ?
 N5 C19 1.324(5) . ?
 N5 C20 1.351(5) . ?
 N6 H6C 0.8900 . ?
 N6 H6D 0.8900 . ?
 N6 H6E 0.8900 . ?
 N6 C22 1.484(4) . ?
 C18 H18 0.9300 . ?
 C18 C20 1.336(5) . ?
 C19 H19 0.9300 . ?
 C20 C21 1.509(5) . ?
 C21 H21A 0.9700 . ?
 C21 H21B 0.9700 . ?
 C21 C22 1.471(5) . ?
 C22 H22A 0.9700 . ?
 C22 H22B 0.9700 . ?
 C31A H31C 0.9700 . ?
 C31A H31D 0.9700 . ?
 C31A C32A 1.523(19) . ?
 C31A O4A 1.409(17) . ?
 O1A C24A 1.387(18) . ?
 O1A C25A 1.40(2) . ?
 C24A H24C 0.9700 . ?
 C24A H24D 0.9700 . ?
 C24A C23A 1.52(2) . ?
 C25A H25C 0.9700 . ?
 C25A H25D 0.9700 . ?
 C25A C26A 1.56(2) . ?
 C23A H23C 0.9700 . ?
 C23A H23D 0.9700 . ?
 C23A O6A 1.417(17) . ?
 C26A H26C 0.9700 . ?
 C26A H26D 0.9700 . ?
 C26A O2A 1.353(19) . ?
 O6A C34A 1.396(16) . ?
 O2A C27A 1.330(17) . ?
 C34A H34C 0.9700 . ?
 C34A H34D 0.9700 . ?
 C34A C33A 1.54(2) . ?
 C27A H27C 0.9700 . ?
 C27A H27D 0.9700 . ?
 C27A C28A 1.574(18) . ?
 C33A H33C 0.9700 . ?
 C33A H33D 0.9700 . ?
 C33A O5A 1.36(2) . ?
 C28A H28C 0.9700 . ?
 C28A H28D 0.9700 . ?
 C28A O3A 1.417(17) . ?
 O5A C32A 1.396(18) . ?
 O3A C29A 1.366(18) . ?
 C32A H32C 0.9700 . ?
 C32A H32D 0.9700 . ?
 C29A H29C 0.9700 . ?
 C29A H29D 0.9700 . ?
 C29A C30A 1.540(19) . ?
 C30A H30C 0.9700 . ?
 C30A H30D 0.9700 . ?
 C30A O4A 1.402(16) . ?

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 B1 F1 110.1(4) . . ?
 F2 B1 F3 108.3(4) . . ?
 F3 B1 F1 108.7(3) . . ?
 F4 B1 F1 111.1(4) . . ?
 F4 B1 F2 110.4(3) . . ?
 F4 B1 F3 108.2(4) . . ?
 F5 B2 F7 96.2(9) . . ?
 F6 B2 F5 101.0(11) . . ?
 F6 B2 F7 101.9(11) . . ?
 F6 B2 F8 132.6(12) . . ?
 F8 B2 F5 115.1(10) . . ?
 F8 B2 F7 103.4(9) . . ?
 F5A B2 F7A 149.0(15) . . ?
 F5A B2 F6A 90.1(13) . . ?
 F5A B2 F8A 109.5(13) . . ?
 F7A B2 F6A 88.6(9) . . ?
 F8A B2 F7A 101.5(11) . . ?
 F8A B2 F6A 93.5(10) . . ?
 C24 O1 C25 111.1(11) . . ?
 C27 O2 C26 105.9(10) . . ?
 C29 O3 C28 109.9(10) . . ?
 C30 O4 C31 112.0(10) . . ?
 C33 O5 C32 109.1(10) . . ?
 C34 O6 C23 111.1(9) . . ?
 O6 C23 H23A 110.2 . . ?
 O6 C23 H23B 110.2 . . ?
 O6 C23 C24 107.5(8) . . ?
 H23A C23 H23B 108.5 . . ?
 C24 C23 H23A 110.2 . . ?
 C24 C23 H23B 110.2 . . ?
 O1 C24 C23 109.5(10) . . ?
 O1 C24 H24A 109.8 . . ?
 O1 C24 H24B 109.8 . . ?
 C23 C24 H24A 109.8 . . ?
 C23 C24 H24B 109.8 . . ?
 H24A C24 H24B 108.2 . . ?
 O1 C25 H25A 110.0 . . ?
 O1 C25 H25B 110.0 . . ?
 O1 C25 C26 108.6(10) . . ?
 H25A C25 H25B 108.4 . . ?
 C26 C25 H25A 110.0 . . ?
 C26 C25 H25B 110.0 . . ?
 O2 C26 C25 112.5(10) . . ?
 O2 C26 H26A 109.1 . . ?
 O2 C26 H26B 109.1 . . ?
 C25 C26 H26A 109.1 . . ?
 C25 C26 H26B 109.1 . . ?
 H26A C26 H26B 107.8 . . ?
 O2 C27 H27A 110.7 . . ?
 O2 C27 H27B 110.7 . . ?
 O2 C27 C28 105.3(10) . . ?
 H27A C27 H27B 108.8 . . ?
 C28 C27 H27A 110.7 . . ?
 C28 C27 H27B 110.7 . . ?
 O3 C28 C27 108.5(11) . . ?
 O3 C28 H28A 110.0 . . ?
 O3 C28 H28B 110.0 . . ?
 C27 C28 H28A 110.0 . . ?
 C27 C28 H28B 110.0 . . ?
 H28A C28 H28B 108.4 . . ?
 O3 C29 H29A 109.9 . . ?
 O3 C29 H29B 109.9 . . ?
 O3 C29 C30 108.9(8) . . ?
 H29A C29 H29B 108.3 . . ?
 C30 C29 H29A 109.9 . . ?
 C30 C29 H29B 109.9 . . ?
 O4 C30 C29 109.5(8) . . ?
 O4 C30 H30A 109.8 . . ?
 O4 C30 H30B 109.8 . . ?
 C29 C30 H30A 109.8 . . ?
 C29 C30 H30B 109.8 . . ?
 H30A C30 H30B 108.2 . . ?
 O4 C31 H31A 110.0 . . ?
 O4 C31 H31B 110.0 . . ?
 O4 C31 C32 108.5(9) . . ?
 H31A C31 H31B 108.4 . . ?
 C32 C31 H31A 110.0 . . ?
 C32 C31 H31B 110.0 . . ?
 O5 C32 C31 109.8(10) . . ?
 O5 C32 H32A 109.7 . . ?
 O5 C32 H32B 109.7 . . ?
 C31 C32 H32A 109.7 . . ?
 C31 C32 H32B 109.7 . . ?
 H32A C32 H32B 108.2 . . ?
 O5 C33 H33A 109.9 . . ?
 O5 C33 H33B 109.9 . . ?
 O5 C33 C34 109.0(8) . . ?
 H33A C33 H33B 108.3 . . ?
 C34 C33 H33A 109.9 . . ?
 C34 C33 H33B 109.9 . . ?
 O6 C34 C33 109.4(9) . . ?
 O6 C34 H34A 109.8 . . ?
 O6 C34 H34B 109.8 . . ?
 C33 C34 H34A 109.8 . . ?
 C33 C34 H34B 109.8 . . ?
 H34A C34 H34B 108.2 . . ?
 C10 O7 C11 108.6(5) . . ?
 C1 O8 C12 118.0(5) . . ?
 C2 O9 C3 113.7(5) . . ?
 C4 O10 C5 116.1(6) . . ?
 C6 O11 C7 115.3(6) . . ?
 C8 O12 C9 113.0(5) . . ?
 O8 C1 H1A 109.6 . . ?
 O8 C1 H1B 109.6 . . ?
 O8 C1 C2 110.3(4) . . ?
 H1A C1 H1B 108.1 . . ?
 C2 C1 H1A 109.6 . . ?
 C2 C1 H1B 109.6 . . ?
 O9 C2 C1 108.8(4) . . ?
 O9 C2 H2A 109.9 . . ?
 O9 C2 H2B 109.9 . . ?
 C1 C2 H2A 109.9 . . ?
 C1 C2 H2B 109.9 . . ?
 H2A C2 H2B 108.3 . . ?
 O9 C3 H3A 109.7 . . ?
 O9 C3 H3B 109.7 . . ?
 O9 C3 C4 110.0(4) . . ?
 H3A C3 H3B 108.2 . . ?
 C4 C3 H3A 109.7 . . ?
 C4 C3 H3B 109.7 . . ?
 O10 C4 C3 111.2(6) . . ?
 O10 C4 H4A 109.4 . . ?
 O10 C4 H4B 109.4 . . ?
 C3 C4 H4A 109.4 . . ?
 C3 C4 H4B 109.4 . . ?
 H4A C4 H4B 108.0 . . ?
 O10 C5 H5A 108.6 . . ?
 O10 C5 H5B 108.6 . . ?
 H5A C5 H5B 107.6 . . ?
 C6 C5 O10 114.5(6) . . ?
 C6 C5 H5A 108.6 . . ?
 C6 C5 H5B 108.6 . . ?
 O11 C6 C5 110.1(5) . . ?
 O11 C6 H6A 109.6 . . ?
 O11 C6 H6B 109.6 . . ?
 C5 C6 H6A 109.6 . . ?
 C5 C6 H6B 109.6 . . ?
 H6A C6 H6B 108.2 . . ?
 O11 C7 H7A 109.7 . . ?
 O11 C7 H7B 109.7 . . ?
 O11 C7 C8 109.9(4) . . ?
 H7A C7 H7B 108.2 . . ?
 C8 C7 H7A 109.7 . . ?
 C8 C7 H7B 109.7 . . ?
 O12 C8 C7 109.3(5) . . ?
 O12 C8 H8A 109.8 . . ?
 O12 C8 H8B 109.8 . . ?
 C7 C8 H8A 109.8 . . ?
 C7 C8 H8B 109.8 . . ?
 H8A C8 H8B 108.3 . . ?
 O12 C9 H9A 109.8 . . ?
 O12 C9 H9B 109.8 . . ?
 O12 C9 C10 109.4(4) . . ?
 H9A C9 H9B 108.2 . . ?
 C10 C9 H9A 109.8 . . ?
 C10 C9 H9B 109.8 . . ?
 O7 C10 C9 108.7(5) . . ?
 O7 C10 H10A 109.9 . . ?
 O7 C10 H10B 109.9 . . ?
 C9 C10 H10A 109.9 . . ?
 C9 C10 H10B 109.9 . . ?
 H10A C10 H10B 108.3 . . ?
 O7 C11 H11A 110.4 . . ?
 O7 C11 H11B 110.4 . . ?
 H11A C11 H11B 108.6 . . ?
 C12 C11 O7 106.6(5) . . ?
 C12 C11 H11A 110.4 . . ?
 C12 C11 H11B 110.4 . . ?
 O8 C12 H12A 108.7 . . ?
 O8 C12 H12B 108.7 . . ?
 C11 C12 O8 114.3(5) . . ?
 C11 C12 H12A 108.7 . . ?
 C11 C12 H12B 108.7 . . ?
 H12A C12 H12B 107.6 . . ?
 C13 N1 H1 126.0 . . ?
 C14 N1 H1 126.0 . . ?
 C14 N1 C13 107.9(3) . . ?
 C14 N2 C15 104.9(3) . . ?
 H3C N3 H3D 109.5 . . ?
 H3C N3 H3E 109.5 . . ?
 H3D N3 H3E 109.5 . . ?
 C17 N3 H3C 109.5 . . ?
 C17 N3 H3D 109.5 . . ?
 C17 N3 H3E 109.5 . . ?
 N1 C13 H13 126.7 . . ?
 N1 C13 C15 106.7(3) . . ?
 C15 C13 H13 126.7 . . ?
 N1 C14 H14 124.5 . . ?
 N2 C14 N1 111.0(4) . . ?
 N2 C14 H14 124.5 . . ?
 N2 C15 C16 121.5(3) . . ?
 C13 C15 N2 109.4(3) . . ?
 C13 C15 C16 129.0(3) . . ?
 C15 C16 H16A 108.6 . . ?
 C15 C16 H16B 108.6 . . ?
 C15 C16 C17 114.7(3) . . ?
 H16A C16 H16B 107.6 . . ?
 C17 C16 H16A 108.6 . . ?
 C17 C16 H16B 108.6 . . ?
 N3 C17 C16 112.6(3) . . ?
 N3 C17 H17A 109.1 . . ?
 N3 C17 H17B 109.1 . . ?
 C16 C17 H17A 109.1 . . ?
 C16 C17 H17B 109.1 . . ?
 H17A C17 H17B 107.8 . . ?
 C18 N4 H4 126.8 . . ?
 C19 N4 H4 126.8 . . ?
 C19 N4 C18 106.3(3) . . ?
 C19 N5 H5 127.9 . . ?
 C19 N5 C20 104.3(4) . . ?
 C20 N5 H5 127.9 . . ?
 H6C N6 H6D 109.5 . . ?
 H6C N6 H6E 109.5 . . ?
 H6D N6 H6E 109.5 . . ?
 C22 N6 H6C 109.5 . . ?
 C22 N6 H6D 109.5 . . ?
 C22 N6 H6E 109.5 . . ?
 N4 C18 H18 126.3 . . ?
 C20 C18 N4 107.3(4) . . ?
 C20 C18 H18 126.3 . . ?
 N4 C19 N5 113.2(4) . . ?
 N4 C19 H19 123.4 . . ?
 N5 C19 H19 123.4 . . ?
 N5 C20 C21 122.7(3) . . ?
 C18 C20 N5 109.0(3) . . ?
 C18 C20 C21 128.3(4) . . ?
 C20 C21 H21A 108.6 . . ?
 C20 C21 H21B 108.6 . . ?
 H21A C21 H21B 107.6 . . ?
 C22 C21 C20 114.5(3) . . ?
 C22 C21 H21A 108.6 . . ?
 C22 C21 H21B 108.6 . . ?
 N6 C22 H22A 108.8 . . ?
 N6 C22 H22B 108.8 . . ?
 C21 C22 N6 113.7(3) . . ?
 C21 C22 H22A 108.8 . . ?
 C21 C22 H22B 108.8 . . ?
 H22A C22 H22B 107.7 . . ?
 H31C C31A H31D 108.4 . . ?
 C32A C31A H31C 110.0 . . ?
 C32A C31A H31D 110.0 . . ?
 O4A C31A H31C 110.0 . . ?
 O4A C31A H31D 110.0 . . ?
 O4A C31A C32A 108.6(13) . . ?
 C24A O1A C25A 109.4(13) . . ?
 O1A C24A H24C 110.3 . . ?
 O1A C24A H24D 110.3 . . ?
 O1A C24A C23A 107.0(11) . . ?
 H24C C24A H24D 108.6 . . ?
 C23A C24A H24C 110.3 . . ?
 C23A C24A H24D 110.3 . . ?
 O1A C25A H25C 109.7 . . ?
 O1A C25A H25D 109.7 . . ?
 O1A C25A C26A 109.7(15) . . ?
 H25C C25A H25D 108.2 . . ?
 C26A C25A H25C 109.7 . . ?
 C26A C25A H25D 109.7 . . ?
 C24A C23A H23C 110.1 . . ?
 C24A C23A H23D 110.1 . . ?
 H23C C23A H23D 108.4 . . ?
 O6A C23A C24A 107.9(13) . . ?
 O6A C23A H23C 110.1 . . ?
 O6A C23A H23D 110.1 . . ?
 C25A C26A H26C 110.2 . . ?
 C25A C26A H26D 110.2 . . ?
 H26C C26A H26D 108.5 . . ?
 O2A C26A C25A 107.7(14) . . ?
 O2A C26A H26C 110.2 . . ?
 O2A C26A H26D 110.2 . . ?
 C34A O6A C23A 114.2(14) . . ?
 C27A O2A C26A 108.4(12) . . ?
 O6A C34A H34C 109.8 . . ?
 O6A C34A H34D 109.8 . . ?
 O6A C34A C33A 109.6(13) . . ?
 H34C C34A H34D 108.2 . . ?
 C33A C34A H34C 109.8 . . ?
 C33A C34A H34D 109.8 . . ?
 O2A C27A H27C 109.8 . . ?
 O2A C27A H27D 109.8 . . ?
 O2A C27A C28A 109.4(12) . . ?
 H27C C27A H27D 108.2 . . ?
 C28A C27A H27C 109.8 . . ?
 C28A C27A H27D 109.8 . . ?
 C34A C33A H33C 110.2 . . ?
 C34A C33A H33D 110.2 . . ?
 H33C C33A H33D 108.5 . . ?
 O5A C33A C34A 107.4(15) . . ?
 O5A C33A H33C 110.2 . . ?
 O5A C33A H33D 110.2 . . ?
 C27A C28A H28C 110.1 . . ?
 C27A C28A H28D 110.1 . . ?
 H28C C28A H28D 108.4 . . ?
 O3A C28A C27A 108.1(12) . . ?
 O3A C28A H28C 110.1 . . ?
 O3A C28A H28D 110.1 . . ?
 C33A O5A C32A 109.4(15) . . ?
 C29A O3A C28A 109.0(13) . . ?
 C31A C32A H32C 109.7 . . ?
 C31A C32A H32D 109.7 . . ?
 O5A C32A C31A 109.7(14) . . ?
 O5A C32A H32C 109.7 . . ?
 O5A C32A H32D 109.7 . . ?
 H32C C32A H32D 108.2 . . ?
 O3A C29A H29C 110.5 . . ?
 O3A C29A H29D 110.5 . . ?
 O3A C29A C30A 106.0(13) . . ?
 H29C C29A H29D 108.7 . . ?
 C30A C29A H29C 110.5 . . ?
 C30A C29A H29D 110.5 . . ?
 C29A C30A H30C 109.4 . . ?
 C29A C30A H30D 109.4 . . ?
 H30C C30A H30D 108.0 . . ?
 O4A C30A C29A 111.3(13) . . ?
 O4A C30A H30C 109.4 . . ?
 O4A C30A H30D 109.4 . . ?
 C30A O4A C31A 112.6(14) . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 N1 H1 F3 0.86 1.97 2.802(4) 161.3 . yes
 N3 H3E O11 0.89 2.26 2.882(4) 127.1 . yes
 N6 H6C O1 0.89 2.07 2.887(9) 151.6 . yes
 N6 H6D O3A 0.89 2.04 2.88(2) 158.5 . yes

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O1 C25 C26 O2 -56.8(14) . . . . ?
 O2 C27 C28 O3 65.3(13) . . . . ?
 O3 C29 C30 O4 -65.0(13) . . . . ?
 O4 C31 C32 O5 60.4(16) . . . . ?
 O5 C33 C34 O6 -59.7(17) . . . . ?
 O6 C23 C24 O1 62.1(12) . . . . ?
 C23 O6 C34 C33 -175.0(11) . . . . ?
 C24 O1 C25 C26 174.9(9) . . . . ?
 C25 O1 C24 C23 174.2(10) . . . . ?
 C26 O2 C27 C28 173.7(10) . . . . ?
 C27 O2 C26 C25 177.0(11) . . . . ?
 C28 O3 C29 C30 -177.4(10) . . . . ?
 C29 O3 C28 C27 -173.6(11) . . . . ?
 C30 O4 C31 C32 177.3(12) . . . . ?
 C31 O4 C30 C29 -179.1(12) . . . . ?
 C32 O5 C33 C34 178.3(12) . . . . ?
 C33 O5 C32 C31 -179.2(13) . . . . ?
 C34 O6 C23 C24 175.7(10) . . . . ?
 O7 C11 C12 O8 -70.0(7) . . . . ?
 O8 C1 C2 O9 -66.5(6) . . . . ?
 O9 C3 C4 O10 60.1(7) . . . . ?
 O10 C5 C6 O11 66.8(7) . . . . ?
 O11 C7 C8 O12 -64.3(5) . . . . ?
 O12 C9 C10 O7 64.7(5) . . . . ?
 C1 O8 C12 C11 -69.2(8) . . . . ?
 C2 O9 C3 C4 179.5(5) . . . . ?
 C3 O9 C2 C1 -179.2(4) . . . . ?
 C4 O10 C5 C6 76.6(7) . . . . ?
 C5 O10 C4 C3 -179.5(6) . . . . ?
 C6 O11 C7 C8 177.7(4) . . . . ?
 C7 O11 C6 C5 177.2(5) . . . . ?
 C8 O12 C9 C10 176.1(4) . . . . ?
 C9 O12 C8 C7 -173.8(4) . . . . ?
 C10 O7 C11 C12 -178.7(5) . . . . ?
 C11 O7 C10 C9 -175.2(5) . . . . ?
 C12 O8 C1 C2 -175.3(5) . . . . ?
 N1 C13 C15 N2 -0.2(4) . . . . ?
 N1 C13 C15 C16 176.0(3) . . . . ?
 N2 C15 C16 C17 85.1(4) . . . . ?
 C13 N1 C14 N2 -2.5(5) . . . . ?
 C13 C15 C16 C17 -90.6(4) . . . . ?
 C14 N1 C13 C15 1.6(4) . . . . ?
 C14 N2 C15 C13 -1.3(4) . . . . ?
 C14 N2 C15 C16 -177.8(3) . . . . ?
 C15 N2 C14 N1 2.3(5) . . . . ?
 C15 C16 C17 N3 64.1(4) . . . . ?
 N4 C18 C20 N5 -0.5(4) . . . . ?
 N4 C18 C20 C21 177.3(3) . . . . ?
 N5 C20 C21 C22 -50.8(5) . . . . ?
 C18 N4 C19 N5 -0.2(5) . . . . ?
 C18 C20 C21 C22 131.6(4) . . . . ?
 C19 N4 C18 C20 0.4(4) . . . . ?
 C19 N5 C20 C18 0.4(4) . . . . ?
 C19 N5 C20 C21 -177.6(3) . . . . ?
 C20 N5 C19 N4 -0.1(5) . . . . ?
 C20 C21 C22 N6 -71.9(4) . . . . ?
 O1A C24A C23A O6A 66.6(17) . . . . ?
 O1A C25A C26A O2A -62(2) . . . . ?
 C24A O1A C25A C26A -178.8(15) . . . . ?
 C24A C23A O6A C34A 178.1(14) . . . . ?
 C25A O1A C24A C23A 179.5(14) . . . . ?
 C25A C26A O2A C27A -179.4(14) . . . . ?
 C23A O6A C34A C33A -176.4(16) . . . . ?
 C26A O2A C27A C28A 166.5(14) . . . . ?
 O6A C34A C33A O5A -66(2) . . . . ?
 O2A C27A C28A O3A 60.2(19) . . . . ?
 C34A C33A O5A C32A 177.3(16) . . . . ?
 C27A C28A O3A C29A -165.6(18) . . . . ?
 C33A O5A C32A C31A -176.4(19) . . . . ?
 C28A O3A C29A C30A -175.3(17) . . . . ?
 O3A C29A C30A O4A -65(2) . . . . ?
 C32A C31A O4A C30A 172.4(17) . . . . ?
 C29A C30A O4A C31A 174.7(16) . . . . ?
 O4A C31A C32A O5A 67(2) . . . . ?

_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  1.475
_oxdiff_exptl_absorpt_empirical_full_min  0.667
