# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_arbfo
_database_code_depnum_ccdc_archive 'CCDC 2336022'
loop_
_audit_author_name
_audit_author_address
'yangyang cao'
;Capital Normal University
China
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2023-06-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H17 B F10 N2 O2'
_chemical_formula_sum            'C39 H17 B F10 N2 O2'
_chemical_formula_weight         746.35
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1573(5)
_cell_length_b                   15.7640(9)
_cell_length_c                   20.1788(10)
_cell_angle_alpha                77.015(5)
_cell_angle_beta                 77.796(4)
_cell_angle_gamma                81.704(4)
_cell_volume                     3362.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    150.01(19)
_cell_measurement_theta_max      28.5040
_cell_measurement_theta_min      2.5250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  74.00   1.00    4.00    --   11.90  57.00 -30.00   86
  2  ω    -11.00  85.00   1.00    4.00    --   11.90  57.00-180.00   96
  3  ω     53.00 100.00   1.00    4.00    --   11.90 178.00   0.00   47
  4  ω    -54.00  39.00   1.00    4.00    --   11.90 -57.00  30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0014657000
_diffrn_orient_matrix_UB_12      0.0129578000
_diffrn_orient_matrix_UB_13      -0.0358558000
_diffrn_orient_matrix_UB_21      0.0111203000
_diffrn_orient_matrix_UB_22      -0.0444569000
_diffrn_orient_matrix_UB_23      -0.0032683000
_diffrn_orient_matrix_UB_31      -0.0644121000
_diffrn_orient_matrix_UB_32      -0.0031819000
_diffrn_orient_matrix_UB_33      0.0071681000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8650
_reflns_number_total             11837
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         11837
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.025
_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)+(0.0499P)²+0.1935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 F15, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
F15 \\sim C72: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C41(H41), C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49),
 C50(H50), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C63(H63), C64(H64),
  C65(H65), C66(H66)
;
_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 0.65444(11) 0.73359(7) 0.12411(6) 0.0460(3) Uani 1 1 d . . . . .
F2 F 0.54828(13) 0.85102(9) 0.03317(7) 0.0599(4) Uani 1 1 d . . . . .
F3 F 0.40854(14) 0.99588(9) 0.07027(8) 0.0757(5) Uani 1 1 d . . . . .
F4 F 0.38147(14) 1.01967(8) 0.20264(8) 0.0741(5) Uani 1 1 d . . . . .
F5 F 0.48666(11) 0.90139(8) 0.29577(7) 0.0501(3) Uani 1 1 d . . . . .
F6 F 0.84304(13) 0.84420(9) 0.20608(8) 0.0658(4) Uani 1 1 d . . . . .
F7 F 0.97527(14) 0.92938(11) 0.26161(10) 0.0905(6) Uani 1 1 d . . . . .
F8 F 0.92020(13) 0.93016(8) 0.39941(10) 0.0772(5) Uani 1 1 d . . . . .
F9 F 0.73271(15) 0.84006(9) 0.48089(8) 0.0726(5) Uani 1 1 d . . . . .
F10 F 0.59906(12) 0.75797(8) 0.42712(7) 0.0516(3) Uani 1 1 d . . . . .
O1 O 0.54146(11) 0.69901(8) 0.32794(7) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.73269(11) 0.67552(8) 0.24705(7) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.39560(13) 0.60554(10) 0.35809(9) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.77928(14) 0.55753(10) 0.19811(9) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.29831(17) 0.66558(13) 0.38624(10) 0.0334(5) Uani 1 1 d . . . . .
C2 C 0.29766(19) 0.75285(14) 0.38872(12) 0.0435(6) Uani 1 1 d . . . . .
H2 H 0.368856 0.783090 0.370005 0.052 Uiso 1 1 calc R U . . .
C3 C 0.18843(19) 0.79429(15) 0.41975(13) 0.0498(6) Uani 1 1 d . . . . .
H3 H 0.185323 0.854041 0.422291 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0836(2) 0.75058(16) 0.44718(13) 0.0541(7) Uani 1 1 d . . . . .
H4 H 0.010490 0.780585 0.468261 0.065 Uiso 1 1 calc R U . . .
C5 C 0.08523(19) 0.66451(16) 0.44394(12) 0.0488(6) Uani 1 1 d . . . . .
H5 H 0.013459 0.634820 0.462343 0.059 Uiso 1 1 calc R U . . .
C6 C 0.19399(17) 0.62070(14) 0.41318(11) 0.0365(5) Uani 1 1 d . . . . .
C7 C 0.22535(17) 0.53086(14) 0.40531(11) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.1594(2) 0.45766(15) 0.42644(12) 0.0452(6) Uani 1 1 d . . . . .
H8 H 0.074311 0.463499 0.446517 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2187(2) 0.37679(16) 0.41791(12) 0.0464(6) Uani 1 1 d . . . . .
H9 H 0.174050 0.326839 0.431558 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3436(2) 0.36791(14) 0.38948(12) 0.0444(6) Uani 1 1 d . . . . .
H10 H 0.383773 0.311434 0.385407 0.053 Uiso 1 1 calc R U . . .
C11 C 0.41119(19) 0.44045(13) 0.36675(11) 0.0385(5) Uani 1 1 d . . . . .
H11 H 0.496555 0.434064 0.347390 0.046 Uiso 1 1 calc R U . . .
C12 C 0.35000(17) 0.52188(13) 0.37330(10) 0.0325(5) Uani 1 1 d . . . . .
C13 C 0.50586(16) 0.62858(12) 0.31692(10) 0.0285(4) Uani 1 1 d . . . . .
C14 C 0.57529(17) 0.58225(12) 0.26848(10) 0.0298(5) Uani 1 1 d . . . . .
H14 H 0.543080 0.536476 0.256284 0.036 Uiso 1 1 calc R U . . .
C15 C 0.69373(17) 0.60491(12) 0.23828(10) 0.0288(4) Uani 1 1 d . . . . .
C16 C 0.77952(18) 0.46726(13) 0.19499(11) 0.0333(5) Uani 1 1 d . . . . .
C17 C 0.7074(2) 0.40368(13) 0.23593(12) 0.0439(6) Uani 1 1 d . . . . .
H17 H 0.642348 0.417318 0.271905 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7327(2) 0.31906(14) 0.22299(13) 0.0498(6) Uani 1 1 d . . . . .
H18 H 0.684286 0.274455 0.250529 0.060 Uiso 1 1 calc R U . . .
C19 C 0.8280(2) 0.29907(16) 0.17029(14) 0.0548(7) Uani 1 1 d . . . . .
H19 H 0.842336 0.241441 0.161376 0.066 Uiso 1 1 calc R U . . .
C20 C 0.9017(2) 0.36217(15) 0.13085(13) 0.0496(6) Uani 1 1 d . . . . .
H20 H 0.967633 0.347974 0.095498 0.060 Uiso 1 1 calc R U . . .
C21 C 0.87850(18) 0.44692(14) 0.14339(11) 0.0387(5) Uani 1 1 d . . . . .
C22 C 0.94399(18) 0.52357(15) 0.11506(11) 0.0384(5) Uani 1 1 d . . . . .
C23 C 1.05031(19) 0.53847(17) 0.06488(13) 0.0508(6) Uani 1 1 d . . . . .
H23 H 1.091869 0.493347 0.041699 0.061 Uiso 1 1 calc R U . . .
C24 C 1.0939(2) 0.61887(18) 0.04949(13) 0.0548(7) Uani 1 1 d . . . . .
H24 H 1.166081 0.629469 0.015375 0.066 Uiso 1 1 calc R U . . .
C25 C 1.03351(19) 0.68520(17) 0.08342(12) 0.0490(6) Uani 1 1 d . . . . .
H25 H 1.065229 0.740497 0.072004 0.059 Uiso 1 1 calc R U . . .
C26 C 0.92778(18) 0.67217(15) 0.13361(12) 0.0423(5) Uani 1 1 d . . . . .
H26 H 0.886410 0.717752 0.156330 0.051 Uiso 1 1 calc R U . . .
C27 C 0.88480(17) 0.59069(13) 0.14939(10) 0.0334(5) Uani 1 1 d . . . . .
C28 C 0.57789(17) 0.81202(12) 0.21479(11) 0.0326(5) Uani 1 1 d . . . . .
C29 C 0.58949(18) 0.80385(13) 0.14676(11) 0.0359(5) Uani 1 1 d . . . . .
C30 C 0.5352(2) 0.86440(14) 0.09797(12) 0.0426(5) Uani 1 1 d . . . . .
C31 C 0.4641(2) 0.93693(14) 0.11666(13) 0.0501(6) Uani 1 1 d . . . . .
C32 C 0.4492(2) 0.94834(14) 0.18356(14) 0.0489(6) Uani 1 1 d . . . . .
C33 C 0.50524(19) 0.88647(13) 0.23030(12) 0.0391(5) Uani 1 1 d . . . . .
C34 C 0.71522(17) 0.79552(12) 0.31348(11) 0.0319(5) Uani 1 1 d . . . . .
C35 C 0.8120(2) 0.84200(14) 0.27533(13) 0.0460(6) Uani 1 1 d . . . . .
C36 C 0.8815(2) 0.88682(15) 0.30247(17) 0.0555(7) Uani 1 1 d . . . . .
C37 C 0.8541(2) 0.88696(14) 0.37200(17) 0.0532(7) Uani 1 1 d . . . . .
C38 C 0.7597(2) 0.84197(14) 0.41236(13) 0.0442(6) Uani 1 1 d . . . . .
C39 C 0.69188(18) 0.79862(12) 0.38302(12) 0.0356(5) Uani 1 1 d . . . . .
B1 B 0.6412(2) 0.74467(14) 0.27540(12) 0.0308(5) Uani 1 1 d . . . . .
F11 F 0.85646(12) 0.86246(8) 0.59806(7) 0.0576(4) Uani 1 1 d . . . . .
F12 F 0.70956(16) 0.98989(9) 0.53762(8) 0.0745(5) Uani 1 1 d . . . . .
F13 F 0.46694(15) 1.01548(9) 0.59456(9) 0.0822(5) Uani 1 1 d . . . . .
F14 F 0.37727(12) 0.91483(10) 0.71923(10) 0.0829(5) Uani 1 1 d . . . . .
F15 F 0.52547(11) 0.79003(8) 0.78409(8) 0.0594(4) Uani 1 1 d . U . . .
F16 F 0.86606(12) 0.90411(8) 0.73933(7) 0.0516(3) Uani 1 1 d . . . . .
F17 F 0.87979(16) 0.96402(10) 0.85086(9) 0.0817(5) Uani 1 1 d . . . . .
F18 F 0.83868(15) 0.85965(10) 0.97957(8) 0.0753(5) Uani 1 1 d . . . . .
F19 F 0.78215(12) 0.69308(9) 0.99366(7) 0.0537(3) Uani 1 1 d . . . . .
F20 F 0.76174(11) 0.63357(7) 0.88552(6) 0.0452(3) Uani 1 1 d . . . . .
O3 O 0.71755(10) 0.65740(8) 0.75559(7) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.90315(11) 0.72237(8) 0.68914(7) 0.0302(3) Uani 1 1 d . . . . .
N3 N 0.71475(13) 0.51181(10) 0.79635(8) 0.0312(4) Uani 1 1 d . . . . .
N4 N 1.08019(13) 0.64234(9) 0.65750(8) 0.0303(4) Uani 1 1 d . . . . .
C40 C 0.60148(16) 0.51637(13) 0.84641(10) 0.0334(5) Uani 1 1 d . . . . .
C41 C 0.52448(17) 0.58832(15) 0.86417(11) 0.0439(6) Uani 1 1 d . . . . .
H41 H 0.541658 0.646316 0.842106 0.053 Uiso 1 1 calc R U . . .
C42 C 0.42134(19) 0.57205(17) 0.91551(13) 0.0525(7) Uani 1 1 d . . . . .
H42 H 0.366948 0.620197 0.928523 0.063 Uiso 1 1 calc R U . . .
C43 C 0.3950(2) 0.48788(18) 0.94844(13) 0.0576(7) Uani 1 1 d . . . . .
H43 H 0.323717 0.479242 0.983557 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4718(2) 0.41665(17) 0.93044(13) 0.0518(6) Uani 1 1 d . . . . .
H44 H 0.453801 0.358834 0.952593 0.062 Uiso 1 1 calc R U . . .
C45 C 0.57663(18) 0.43101(14) 0.87903(11) 0.0395(5) Uani 1 1 d . . . . .
C46 C 0.67083(18) 0.37115(14) 0.84725(11) 0.0392(5) Uani 1 1 d . . . . .
C47 C 0.6864(2) 0.27999(15) 0.85718(14) 0.0537(6) Uani 1 1 d . . . . .
H47 H 0.633917 0.245692 0.893396 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7787(2) 0.24044(15) 0.81387(14) 0.0573(7) Uani 1 1 d . . . . .
H48 H 0.791109 0.178413 0.820739 0.069 Uiso 1 1 calc R U . . .
C49 C 0.8540(2) 0.29073(14) 0.76018(13) 0.0468(6) Uani 1 1 d . . . . .
H49 H 0.914865 0.262654 0.729368 0.056 Uiso 1 1 calc R U . . .
C50 C 0.84166(19) 0.38136(13) 0.75074(12) 0.0378(5) Uani 1 1 d . . . . .
H50 H 0.893657 0.415419 0.714049 0.045 Uiso 1 1 calc R U . . .
C51 C 0.75187(17) 0.42093(12) 0.79604(11) 0.0329(5) Uani 1 1 d . . . . .
C52 C 0.78212(17) 0.58066(12) 0.76317(10) 0.0280(4) Uani 1 1 d . . . . .
C53 C 0.90891(16) 0.57186(12) 0.73780(10) 0.0278(4) Uani 1 1 d . . . . .
H53 H 0.957118 0.517577 0.748687 0.033 Uiso 1 1 calc R U . . .
C54 C 0.96248(16) 0.64427(12) 0.69639(10) 0.0264(4) Uani 1 1 d . . . . .
C55 C 1.14988(16) 0.56948(12) 0.63111(10) 0.0290(5) Uani 1 1 d . . . . .
C56 C 1.12080(17) 0.48544(13) 0.63676(12) 0.0375(5) Uani 1 1 d . . . . .
H56 H 1.045526 0.466490 0.664190 0.045 Uiso 1 1 calc R U . . .
C57 C 1.20479(17) 0.42945(13) 0.60120(11) 0.0371(5) Uani 1 1 d . . . . .
H57 H 1.185870 0.371645 0.604401 0.045 Uiso 1 1 calc R U . . .
C58 C 1.31496(18) 0.45561(13) 0.56135(11) 0.0361(5) Uani 1 1 d . . . . .
H58 H 1.371059 0.415624 0.538177 0.043 Uiso 1 1 calc R U . . .
C59 C 1.34388(17) 0.53963(13) 0.55505(11) 0.0357(5) Uani 1 1 d . . . . .
H59 H 1.419054 0.558094 0.527134 0.043 Uiso 1 1 calc R U . . .
C60 C 1.26110(16) 0.59715(12) 0.59031(10) 0.0291(5) Uani 1 1 d . . . . .
C61 C 1.26256(16) 0.68822(13) 0.59171(10) 0.0314(5) Uani 1 1 d . . . . .
C62 C 1.15130(17) 0.71606(12) 0.63133(10) 0.0308(5) Uani 1 1 d . . . . .
C63 C 1.12676(18) 0.80144(13) 0.64190(12) 0.0404(5) Uani 1 1 d . . . . .
H63 H 1.051076 0.820635 0.668625 0.048 Uiso 1 1 calc R U . . .
C64 C 1.2168(2) 0.85738(14) 0.61199(13) 0.0480(6) Uani 1 1 d . . . . .
H64 H 1.202001 0.915997 0.618723 0.058 Uiso 1 1 calc R U . . .
C65 C 1.3287(2) 0.83099(15) 0.57223(13) 0.0481(6) Uani 1 1 d . . . . .
H65 H 1.388572 0.871154 0.552458 0.058 Uiso 1 1 calc R U . . .
C66 C 1.35135(19) 0.74644(14) 0.56198(11) 0.0402(5) Uani 1 1 d . . . . .
H66 H 1.426896 0.727757 0.534864 0.048 Uiso 1 1 calc R U . . .
C67 C 0.69755(18) 0.81678(12) 0.69364(11) 0.0330(5) Uani 1 1 d . . . . .
C68 C 0.7382(2) 0.87056(13) 0.63077(12) 0.0406(5) Uani 1 1 d . . . . .
C69 C 0.6631(2) 0.93776(14) 0.59795(13) 0.0500(6) Uani 1 1 d . . . . .
C70 C 0.5418(2) 0.95201(15) 0.62651(15) 0.0546(7) Uani 1 1 d . . . . .
C71 C 0.4960(2) 0.90055(16) 0.68869(16) 0.0540(7) Uani 1 1 d . . . . .
C72 C 0.57440(19) 0.83574(14) 0.72106(13) 0.0430(6) Uani 1 1 d . U . . .
C73 C 0.80696(16) 0.76725(12) 0.80602(10) 0.0304(5) Uani 1 1 d . . . . .
C74 C 0.78895(17) 0.71731(13) 0.87309(11) 0.0328(5) Uani 1 1 d . . . . .
C75 C 0.79930(18) 0.74672(14) 0.93076(11) 0.0381(5) Uani 1 1 d . . . . .
C76 C 0.8297(2) 0.82955(17) 0.92371(13) 0.0485(6) Uani 1 1 d . . . . .
C77 C 0.8518(2) 0.88205(15) 0.85840(14) 0.0505(6) Uani 1 1 d . . . . .
C78 C 0.84135(18) 0.84945(14) 0.80227(11) 0.0388(5) Uani 1 1 d . . . . .
B3 B 0.78308(19) 0.73935(14) 0.73696(12) 0.0294(5) Uani 1 1 d . . . . .


_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 C29 1.348(2) . ?
F2 C30 1.345(3) . ?
F3 C31 1.346(2) . ?
F4 C32 1.345(2) . ?
F5 C33 1.361(2) . ?
F6 C35 1.361(3) . ?
F7 C36 1.346(3) . ?
F8 C37 1.341(3) . ?
F9 C38 1.346(3) . ?
F10 C39 1.349(2) . ?
O1 C13 1.310(2) . ?
O1 B1 1.506(3) . ?
O2 C15 1.311(2) . ?
O2 B1 1.507(2) . ?
N1 C1 1.443(2) . ?
N1 C12 1.428(2) . ?
N1 C13 1.377(2) . ?
N2 C15 1.366(2) . ?
N2 C16 1.438(2) . ?
N2 C27 1.443(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.396(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C7 1.445(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.406(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(3) . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(3) . ?
C16 C17 1.383(3) . ?
C16 C21 1.403(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 C22 1.445(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.404(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C28 C29 1.385(3) . ?
C28 C33 1.384(3) . ?
C28 B1 1.639(3) . ?
C29 C30 1.382(3) . ?
C30 C31 1.373(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.375(3) . ?
C34 C35 1.385(3) . ?
C34 C39 1.383(3) . ?
C34 B1 1.629(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.372(4) . ?
C37 C38 1.367(3) . ?
C38 C39 1.383(3) . ?
F11 C68 1.347(2) . ?
F12 C69 1.354(3) . ?
F13 C70 1.346(2) . ?
F14 C71 1.348(3) . ?
F15 C72 1.358(3) . ?
F16 C78 1.364(2) . ?
F17 C77 1.341(3) . ?
F18 C76 1.344(3) . ?
F19 C75 1.351(2) . ?
F20 C74 1.354(2) . ?
O3 C52 1.311(2) . ?
O3 B3 1.511(3) . ?
O4 C54 1.304(2) . ?
O4 B3 1.505(2) . ?
N3 C40 1.445(2) . ?
N3 C51 1.434(2) . ?
N3 C52 1.374(2) . ?
N4 C54 1.380(2) . ?
N4 C55 1.432(2) . ?
N4 C62 1.439(2) . ?
C40 C41 1.387(3) . ?
C40 C45 1.398(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(3) . ?
C45 C46 1.452(3) . ?
C46 C47 1.396(3) . ?
C46 C51 1.395(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(3) . ?
C52 C53 1.397(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(3) . ?
C55 C56 1.384(3) . ?
C55 C60 1.404(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(3) . ?
C60 C61 1.445(3) . ?
C61 C62 1.398(3) . ?
C61 C66 1.395(3) . ?
C62 C63 1.389(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.374(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.385(3) . ?
C67 C72 1.385(3) . ?
C67 B3 1.644(3) . ?
C68 C69 1.388(3) . ?
C69 C70 1.362(4) . ?
C70 C71 1.373(4) . ?
C71 C72 1.385(3) . ?
C73 C74 1.394(3) . ?
C73 C78 1.385(3) . ?
C73 B3 1.635(3) . ?
C74 C75 1.377(3) . ?
C75 C76 1.365(3) . ?
C76 C77 1.384(3) . ?
C77 C78 1.377(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O1 B1 119.10(15) . . ?
C15 O2 B1 119.59(15) . . ?
C12 N1 C1 107.49(15) . . ?
C13 N1 C1 125.18(16) . . ?
C13 N1 C12 126.89(16) . . ?
C15 N2 C16 126.81(17) . . ?
C15 N2 C27 125.51(16) . . ?
C16 N2 C27 107.66(15) . . ?
C2 C1 N1 130.37(18) . . ?
C2 C1 C6 121.84(18) . . ?
C6 C1 N1 107.80(17) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.3(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.3(2) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 C7 108.56(17) . . ?
C5 C6 C7 131.9(2) . . ?
C8 C7 C6 132.54(19) . . ?
C8 C7 C12 119.7(2) . . ?
C12 C7 C6 107.61(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 117.99(19) . . ?
C12 C11 H11 121.0 . . ?
C7 C12 N1 108.36(17) . . ?
C11 C12 N1 130.30(18) . . ?
C11 C12 C7 121.05(19) . . ?
O1 C13 N1 113.67(16) . . ?
O1 C13 C14 122.03(17) . . ?
N1 C13 C14 124.29(18) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 117.99(18) . . ?
C15 C14 H14 121.0 . . ?
O2 C15 N2 113.87(17) . . ?
O2 C15 C14 121.46(17) . . ?
N2 C15 C14 124.67(17) . . ?
C17 C16 N2 130.73(18) . . ?
C17 C16 C21 121.18(19) . . ?
C21 C16 N2 107.90(18) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(2) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(2) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C22 108.33(18) . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 C22 131.9(2) . . ?
C23 C22 C21 132.2(2) . . ?
C23 C22 C27 119.5(2) . . ?
C27 C22 C21 108.25(18) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 H26 121.1 . . ?
C22 C27 N2 107.77(18) . . ?
C26 C27 N2 130.79(19) . . ?
C26 C27 C22 121.4(2) . . ?
C29 C28 B1 126.91(16) . . ?
C33 C28 C29 113.88(18) . . ?
C33 C28 B1 119.20(19) . . ?
F1 C29 C28 121.02(17) . . ?
F1 C29 C30 115.26(19) . . ?
C30 C29 C28 123.71(18) . . ?
F2 C30 C29 120.34(19) . . ?
F2 C30 C31 120.05(19) . . ?
C31 C30 C29 119.6(2) . . ?
F3 C31 C30 120.5(2) . . ?
F3 C31 C32 120.3(2) . . ?
C30 C31 C32 119.22(19) . . ?
F4 C32 C31 120.1(2) . . ?
F4 C32 C33 120.7(2) . . ?
C31 C32 C33 119.18(19) . . ?
F5 C33 C28 119.22(18) . . ?
F5 C33 C32 116.34(18) . . ?
C32 C33 C28 124.4(2) . . ?
C35 C34 B1 120.03(19) . . ?
C39 C34 C35 113.39(19) . . ?
C39 C34 B1 126.58(19) . . ?
F6 C35 C34 118.7(2) . . ?
F6 C35 C36 116.5(2) . . ?
C36 C35 C34 124.8(2) . . ?
F7 C36 C35 120.8(3) . . ?
F7 C36 C37 120.2(2) . . ?
C37 C36 C35 119.0(2) . . ?
F8 C37 C36 120.0(3) . . ?
F8 C37 C38 121.1(3) . . ?
C38 C37 C36 118.9(2) . . ?
F9 C38 C37 119.8(2) . . ?
F9 C38 C39 119.9(2) . . ?
C37 C38 C39 120.2(2) . . ?
F10 C39 C34 120.80(18) . . ?
F10 C39 C38 115.5(2) . . ?
C34 C39 C38 123.7(2) . . ?
O1 B1 O2 107.78(15) . . ?
O1 B1 C28 108.73(15) . . ?
O1 B1 C34 109.64(17) . . ?
O2 B1 C28 112.04(17) . . ?
O2 B1 C34 106.73(15) . . ?
C34 B1 C28 111.82(16) . . ?
C52 O3 B3 119.47(14) . . ?
C54 O4 B3 119.84(15) . . ?
C51 N3 C40 106.90(16) . . ?
C52 N3 C40 125.86(16) . . ?
C52 N3 C51 126.64(15) . . ?
C54 N4 C55 126.75(16) . . ?
C54 N4 C62 125.67(15) . . ?
C55 N4 C62 107.41(14) . . ?
C41 C40 N3 130.33(19) . . ?
C41 C40 C45 121.46(19) . . ?
C45 C40 N3 108.20(17) . . ?
C40 C41 H41 121.4 . . ?
C40 C41 C42 117.2(2) . . ?
C42 C41 H41 121.4 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(2) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.8(2) . . ?
C45 C44 H44 120.6 . . ?
C40 C45 C46 108.04(18) . . ?
C44 C45 C40 120.0(2) . . ?
C44 C45 C46 131.9(2) . . ?
C47 C46 C45 131.9(2) . . ?
C51 C46 C45 107.89(18) . . ?
C51 C46 C47 120.1(2) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(2) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.1(2) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 120.8 . . ?
C51 C50 C49 118.5(2) . . ?
C51 C50 H50 120.8 . . ?
C46 C51 N3 108.76(17) . . ?
C50 C51 N3 130.29(18) . . ?
C50 C51 C46 120.60(18) . . ?
O3 C52 N3 114.64(15) . . ?
O3 C52 C53 121.23(17) . . ?
N3 C52 C53 124.12(16) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 C52 118.28(15) . . ?
C54 C53 H53 120.9 . . ?
O4 C54 N4 112.98(16) . . ?
O4 C54 C53 122.10(15) . . ?
N4 C54 C53 124.90(15) . . ?
C56 C55 N4 130.96(17) . . ?
C56 C55 C60 120.62(17) . . ?
C60 C55 N4 108.30(16) . . ?
C55 C56 H56 120.9 . . ?
C55 C56 C57 118.17(19) . . ?
C57 C56 H56 120.9 . . ?
C56 C57 H57 119.1 . . ?
C58 C57 C56 121.79(19) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.25(19) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 119.09(19) . . ?
C60 C59 H59 120.5 . . ?
C55 C60 C61 107.88(16) . . ?
C59 C60 C55 120.08(18) . . ?
C59 C60 C61 131.97(18) . . ?
C62 C61 C60 108.25(17) . . ?
C66 C61 C60 131.67(18) . . ?
C66 C61 C62 120.08(19) . . ?
C61 C62 N4 108.12(16) . . ?
C63 C62 N4 130.73(17) . . ?
C63 C62 C61 121.11(19) . . ?
C62 C63 H63 121.3 . . ?
C64 C63 C62 117.39(19) . . ?
C64 C63 H63 121.3 . . ?
C63 C64 H64 118.7 . . ?
C63 C64 C65 122.5(2) . . ?
C65 C64 H64 118.7 . . ?
C64 C65 H65 120.3 . . ?
C66 C65 C64 119.4(2) . . ?
C66 C65 H65 120.3 . . ?
C61 C66 H66 120.3 . . ?
C65 C66 C61 119.5(2) . . ?
C65 C66 H66 120.3 . . ?
C68 C67 B3 125.81(17) . . ?
C72 C67 C68 113.94(17) . . ?
C72 C67 B3 120.19(19) . . ?
F11 C68 C67 121.47(16) . . ?
F11 C68 C69 115.1(2) . . ?
C67 C68 C69 123.4(2) . . ?
F12 C69 C68 120.5(2) . . ?
F12 C69 C70 119.42(19) . . ?
C70 C69 C68 120.1(2) . . ?
F13 C70 C69 120.9(3) . . ?
F13 C70 C71 119.9(2) . . ?
C69 C70 C71 119.18(19) . . ?
F14 C71 C70 120.5(2) . . ?
F14 C71 C72 120.2(3) . . ?
C70 C71 C72 119.2(2) . . ?
F15 C72 C67 119.31(17) . . ?
F15 C72 C71 116.6(2) . . ?
C67 C72 C71 124.1(2) . . ?
C74 C73 B3 126.24(18) . . ?
C78 C73 C74 113.19(19) . . ?
C78 C73 B3 120.46(18) . . ?
F20 C74 C73 120.90(18) . . ?
F20 C74 C75 114.90(18) . . ?
C75 C74 C73 124.2(2) . . ?
F19 C75 C74 120.0(2) . . ?
F19 C75 C76 120.3(2) . . ?
C76 C75 C74 119.6(2) . . ?
F18 C76 C75 120.4(2) . . ?
F18 C76 C77 120.3(2) . . ?
C75 C76 C77 119.3(2) . . ?
F17 C77 C76 119.9(2) . . ?
F17 C77 C78 121.2(2) . . ?
C78 C77 C76 118.9(2) . . ?
F16 C78 C73 119.34(19) . . ?
F16 C78 C77 115.9(2) . . ?
C77 C78 C73 124.7(2) . . ?
O3 B3 C67 107.40(15) . . ?
O3 B3 C73 111.29(16) . . ?
O4 B3 O3 108.06(15) . . ?
O4 B3 C67 107.74(16) . . ?
O4 B3 C73 110.70(15) . . ?
C73 B3 C67 111.48(15) . . ?

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
F1 C29 C30 F2 0.3(3) . . . . ?
F1 C29 C30 C31 178.09(19) . . . . ?
F2 C30 C31 F3 -1.0(3) . . . . ?
F2 C30 C31 C32 178.4(2) . . . . ?
F3 C31 C32 F4 -1.6(4) . . . . ?
F3 C31 C32 C33 178.9(2) . . . . ?
F4 C32 C33 F5 0.8(3) . . . . ?
F4 C32 C33 C28 -179.0(2) . . . . ?
F6 C35 C36 F7 -0.5(3) . . . . ?
F6 C35 C36 C37 179.87(19) . . . . ?
F7 C36 C37 F8 0.5(3) . . . . ?
F7 C36 C37 C38 -178.93(19) . . . . ?
F8 C37 C38 F9 -0.6(3) . . . . ?
F8 C37 C38 C39 179.31(17) . . . . ?
F9 C38 C39 F10 1.3(3) . . . . ?
F9 C38 C39 C34 -178.44(17) . . . . ?
O1 C13 C14 C15 9.1(3) . . . . ?
N1 C1 C2 C3 -179.9(2) . . . . ?
N1 C1 C6 C5 -179.99(18) . . . . ?
N1 C1 C6 C7 2.6(2) . . . . ?
N1 C13 C14 C15 -170.12(17) . . . . ?
N2 C16 C17 C18 -176.6(2) . . . . ?
N2 C16 C21 C20 178.37(17) . . . . ?
N2 C16 C21 C22 1.8(2) . . . . ?
C1 N1 C12 C7 4.2(2) . . . . ?
C1 N1 C12 C11 -169.5(2) . . . . ?
C1 N1 C13 O1 28.0(2) . . . . ?
C1 N1 C13 C14 -152.66(19) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C6 C7 C8 175.8(2) . . . . ?
C1 C6 C7 C12 0.0(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 C7 -177.69(19) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 176.5(2) . . . . ?
C5 C6 C7 C8 -1.2(4) . . . . ?
C5 C6 C7 C12 -177.0(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C7 C8 C9 -172.9(2) . . . . ?
C6 C7 C12 N1 -2.7(2) . . . . ?
C6 C7 C12 C11 171.73(19) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C7 C12 N1 -179.05(18) . . . . ?
C8 C7 C12 C11 -4.7(3) . . . . ?
C8 C9 C10 C11 -2.1(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 N1 176.5(2) . . . . ?
C10 C11 C12 C7 3.5(3) . . . . ?
C12 N1 C1 C2 176.1(2) . . . . ?
C12 N1 C1 C6 -4.2(2) . . . . ?
C12 N1 C13 O1 -160.63(16) . . . . ?
C12 N1 C13 C14 18.7(3) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C13 O1 B1 O2 -36.5(2) . . . . ?
C13 O1 B1 C28 85.20(19) . . . . ?
C13 O1 B1 C34 -152.27(14) . . . . ?
C13 N1 C1 C2 -11.1(3) . . . . ?
C13 N1 C1 C6 168.57(17) . . . . ?
C13 N1 C12 C7 -168.37(17) . . . . ?
C13 N1 C12 C11 17.9(3) . . . . ?
C13 C14 C15 O2 -9.9(3) . . . . ?
C13 C14 C15 N2 169.66(17) . . . . ?
C15 O2 B1 O1 35.8(2) . . . . ?
C15 O2 B1 C28 -83.7(2) . . . . ?
C15 O2 B1 C34 153.54(16) . . . . ?
C15 N2 C16 C17 -9.5(3) . . . . ?
C15 N2 C16 C21 175.55(18) . . . . ?
C15 N2 C27 C22 -175.61(17) . . . . ?
C15 N2 C27 C26 3.1(3) . . . . ?
C16 N2 C15 O2 160.74(16) . . . . ?
C16 N2 C15 C14 -18.9(3) . . . . ?
C16 N2 C27 C22 2.9(2) . . . . ?
C16 N2 C27 C26 -178.4(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C21 C22 C23 177.5(2) . . . . ?
C16 C21 C22 C27 0.0(2) . . . . ?
C17 C16 C21 C20 2.9(3) . . . . ?
C17 C16 C21 C22 -173.66(17) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C19 C20 C21 C22 174.5(2) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C20 C21 C22 C27 -176.0(2) . . . . ?
C21 C16 C17 C18 -2.3(3) . . . . ?
C21 C22 C23 C24 -178.2(2) . . . . ?
C21 C22 C27 N2 -1.8(2) . . . . ?
C21 C22 C27 C26 179.38(18) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C22 C27 N2 -179.68(17) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 0.6(3) . . . . ?
C25 C26 C27 N2 -179.9(2) . . . . ?
C25 C26 C27 C22 -1.3(3) . . . . ?
C27 N2 C15 O2 -21.1(3) . . . . ?
C27 N2 C15 C14 159.35(18) . . . . ?
C27 N2 C16 C17 172.0(2) . . . . ?
C27 N2 C16 C21 -2.9(2) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
C28 C29 C30 F2 -178.48(19) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C28 C33 F5 179.72(18) . . . . ?
C29 C28 C33 C32 -0.5(3) . . . . ?
C29 C28 B1 O1 -110.5(2) . . . . ?
C29 C28 B1 O2 8.5(3) . . . . ?
C29 C28 B1 C34 128.3(2) . . . . ?
C29 C30 C31 F3 -178.79(19) . . . . ?
C29 C30 C31 C32 0.6(3) . . . . ?
C30 C31 C32 F4 179.0(2) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 F5 -179.8(2) . . . . ?
C31 C32 C33 C28 0.5(3) . . . . ?
C33 C28 C29 F1 -178.10(18) . . . . ?
C33 C28 C29 C30 0.7(3) . . . . ?
C33 C28 B1 O1 70.2(2) . . . . ?
C33 C28 B1 O2 -170.82(17) . . . . ?
C33 C28 B1 C34 -51.0(2) . . . . ?
C34 C35 C36 F7 179.08(19) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C34 C39 F10 178.81(17) . . . . ?
C35 C34 C39 C38 -1.4(3) . . . . ?
C35 C34 B1 O1 179.65(16) . . . . ?
C35 C34 B1 O2 63.2(2) . . . . ?
C35 C34 B1 C28 -59.7(2) . . . . ?
C35 C36 C37 F8 -179.85(18) . . . . ?
C35 C36 C37 C38 0.7(3) . . . . ?
C36 C37 C38 F9 178.88(19) . . . . ?
C36 C37 C38 C39 -1.2(3) . . . . ?
C37 C38 C39 F10 -178.53(17) . . . . ?
C37 C38 C39 C34 1.7(3) . . . . ?
C39 C34 C35 F6 -179.58(17) . . . . ?
C39 C34 C35 C36 0.9(3) . . . . ?
C39 C34 B1 O1 -0.7(2) . . . . ?
C39 C34 B1 O2 -117.17(19) . . . . ?
C39 C34 B1 C28 120.0(2) . . . . ?
B1 O1 C13 N1 -164.49(15) . . . . ?
B1 O1 C13 C14 16.2(2) . . . . ?
B1 O2 C15 N2 165.66(16) . . . . ?
B1 O2 C15 C14 -14.7(3) . . . . ?
B1 C28 C29 F1 2.6(3) . . . . ?
B1 C28 C29 C30 -178.66(19) . . . . ?
B1 C28 C33 F5 -0.9(3) . . . . ?
B1 C28 C33 C32 178.9(2) . . . . ?
B1 C34 C35 F6 0.1(3) . . . . ?
B1 C34 C35 C36 -179.44(19) . . . . ?
B1 C34 C39 F10 -0.9(3) . . . . ?
B1 C34 C39 C38 178.91(17) . . . . ?
F11 C68 C69 F12 -0.2(3) . . . . ?
F11 C68 C69 C70 -179.9(2) . . . . ?
F12 C69 C70 F13 1.9(3) . . . . ?
F12 C69 C70 C71 -178.2(2) . . . . ?
F13 C70 C71 F14 -2.1(4) . . . . ?
F13 C70 C71 C72 -179.7(2) . . . . ?
F14 C71 C72 F15 -1.0(3) . . . . ?
F14 C71 C72 C67 -179.8(2) . . . . ?
F17 C77 C78 F16 2.6(3) . . . . ?
F17 C77 C78 C73 -176.7(2) . . . . ?
F18 C76 C77 F17 -1.4(3) . . . . ?
F18 C76 C77 C78 -179.75(19) . . . . ?
F19 C75 C76 F18 -2.3(3) . . . . ?
F19 C75 C76 C77 177.34(19) . . . . ?
F20 C74 C75 F19 -0.2(2) . . . . ?
F20 C74 C75 C76 178.30(18) . . . . ?
O3 C52 C53 C54 -8.4(3) . . . . ?
N3 C40 C41 C42 -179.3(2) . . . . ?
N3 C40 C45 C44 179.65(18) . . . . ?
N3 C40 C45 C46 -3.0(2) . . . . ?
N3 C52 C53 C54 170.41(18) . . . . ?
N4 C55 C56 C57 175.60(19) . . . . ?
N4 C55 C60 C59 -176.51(16) . . . . ?
N4 C55 C60 C61 0.8(2) . . . . ?
N4 C62 C63 C64 176.9(2) . . . . ?
C40 N3 C51 C46 -4.4(2) . . . . ?
C40 N3 C51 C50 168.7(2) . . . . ?
C40 N3 C52 O3 -27.6(3) . . . . ?
C40 N3 C52 C53 153.48(19) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C40 C45 C46 C47 -176.1(2) . . . . ?
C40 C45 C46 C51 0.3(2) . . . . ?
C41 C40 C45 C44 0.5(3) . . . . ?
C41 C40 C45 C46 177.83(18) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C40 -0.6(3) . . . . ?
C43 C44 C45 C46 -177.2(2) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
C44 C45 C46 C51 177.2(2) . . . . ?
C45 C40 C41 C42 -0.3(3) . . . . ?
C45 C46 C47 C48 173.0(2) . . . . ?
C45 C46 C51 N3 2.6(2) . . . . ?
C45 C46 C51 C50 -171.25(18) . . . . ?
C46 C47 C48 C49 -1.2(4) . . . . ?
C47 C46 C51 N3 179.43(19) . . . . ?
C47 C46 C51 C50 5.6(3) . . . . ?
C47 C48 C49 C50 2.9(4) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C49 C50 C51 N3 -176.2(2) . . . . ?
C49 C50 C51 C46 -3.9(3) . . . . ?
C51 N3 C40 C41 -176.4(2) . . . . ?
C51 N3 C40 C45 4.5(2) . . . . ?
C51 N3 C52 O3 162.44(17) . . . . ?
C51 N3 C52 C53 -16.5(3) . . . . ?
C51 C46 C47 C48 -3.0(3) . . . . ?
C52 O3 B3 O4 35.4(2) . . . . ?
C52 O3 B3 C67 151.43(16) . . . . ?
C52 O3 B3 C73 -86.31(19) . . . . ?
C52 N3 C40 C41 12.0(3) . . . . ?
C52 N3 C40 C45 -167.08(17) . . . . ?
C52 N3 C51 C46 167.15(18) . . . . ?
C52 N3 C51 C50 -19.8(3) . . . . ?
C52 C53 C54 O4 10.7(3) . . . . ?
C52 C53 C54 N4 -167.54(18) . . . . ?
C54 O4 B3 O3 -33.4(2) . . . . ?
C54 O4 B3 C67 -149.21(16) . . . . ?
C54 O4 B3 C73 88.7(2) . . . . ?
C54 N4 C55 C56 0.0(3) . . . . ?
C54 N4 C55 C60 175.79(17) . . . . ?
C54 N4 C62 C61 -176.99(17) . . . . ?
C54 N4 C62 C63 5.5(3) . . . . ?
C55 N4 C54 O4 -152.92(17) . . . . ?
C55 N4 C54 C53 25.4(3) . . . . ?
C55 N4 C62 C61 -1.6(2) . . . . ?
C55 N4 C62 C63 -179.1(2) . . . . ?
C55 C56 C57 C58 0.3(3) . . . . ?
C55 C60 C61 C62 -1.8(2) . . . . ?
C55 C60 C61 C66 178.0(2) . . . . ?
C56 C55 C60 C59 -0.2(3) . . . . ?
C56 C55 C60 C61 177.15(17) . . . . ?
C56 C57 C58 C59 -0.9(3) . . . . ?
C57 C58 C59 C60 0.9(3) . . . . ?
C58 C59 C60 C55 -0.4(3) . . . . ?
C58 C59 C60 C61 -176.97(19) . . . . ?
C59 C60 C61 C62 175.1(2) . . . . ?
C59 C60 C61 C66 -5.1(4) . . . . ?
C60 C55 C56 C57 0.2(3) . . . . ?
C60 C61 C62 N4 2.1(2) . . . . ?
C60 C61 C62 C63 179.87(18) . . . . ?
C60 C61 C66 C65 -179.5(2) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C62 N4 C54 O4 21.6(3) . . . . ?
C62 N4 C54 C53 -160.05(19) . . . . ?
C62 N4 C55 C56 -175.4(2) . . . . ?
C62 N4 C55 C60 0.4(2) . . . . ?
C62 C61 C66 C65 0.3(3) . . . . ?
C62 C63 C64 C65 0.2(3) . . . . ?
C63 C64 C65 C66 0.1(3) . . . . ?
C64 C65 C66 C61 -0.3(3) . . . . ?
C66 C61 C62 N4 -177.76(17) . . . . ?
C66 C61 C62 C63 0.0(3) . . . . ?
C67 C68 C69 F12 177.8(2) . . . . ?
C67 C68 C69 C70 -1.9(4) . . . . ?
C68 C67 C72 F15 -176.97(19) . . . . ?
C68 C67 C72 C71 1.8(3) . . . . ?
C68 C67 B3 O3 -129.9(2) . . . . ?
C68 C67 B3 O4 -13.7(3) . . . . ?
C68 C67 B3 C73 107.9(2) . . . . ?
C68 C69 C70 F13 -178.3(2) . . . . ?
C68 C69 C70 C71 1.6(4) . . . . ?
C69 C70 C71 F14 178.0(2) . . . . ?
C69 C70 C71 C72 0.4(4) . . . . ?
C70 C71 C72 F15 176.6(2) . . . . ?
C70 C71 C72 C67 -2.2(4) . . . . ?
C72 C67 C68 F11 178.10(19) . . . . ?
C72 C67 C68 C69 0.2(3) . . . . ?
C72 C67 B3 O3 53.1(2) . . . . ?
C72 C67 B3 O4 169.32(19) . . . . ?
C72 C67 B3 C73 -69.0(2) . . . . ?
C73 C74 C75 F19 -178.91(16) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C74 C73 C78 F16 177.80(16) . . . . ?
C74 C73 C78 C77 -2.9(3) . . . . ?
C74 C73 B3 O3 9.6(2) . . . . ?
C74 C73 B3 O4 -110.6(2) . . . . ?
C74 C73 B3 C67 129.47(19) . . . . ?
C74 C75 C76 F18 179.18(18) . . . . ?
C74 C75 C76 C77 -1.2(3) . . . . ?
C75 C76 C77 F17 178.9(2) . . . . ?
C75 C76 C77 C78 0.6(3) . . . . ?
C76 C77 C78 F16 -179.11(19) . . . . ?
C76 C77 C78 C73 1.6(3) . . . . ?
C78 C73 C74 F20 -176.30(16) . . . . ?
C78 C73 C74 C75 2.3(3) . . . . ?
C78 C73 B3 O3 -166.15(15) . . . . ?
C78 C73 B3 O4 73.6(2) . . . . ?
C78 C73 B3 C67 -46.3(2) . . . . ?
B3 O3 C52 N3 164.52(16) . . . . ?
B3 O3 C52 C53 -16.5(3) . . . . ?
B3 O4 C54 N4 -169.10(16) . . . . ?
B3 O4 C54 C53 12.5(3) . . . . ?
B3 C67 C68 F11 1.0(3) . . . . ?
B3 C67 C68 C69 -176.9(2) . . . . ?
B3 C67 C72 F15 0.3(3) . . . . ?
B3 C67 C72 C71 179.1(2) . . . . ?
B3 C73 C74 F20 7.7(3) . . . . ?
B3 C73 C74 C75 -173.69(17) . . . . ?
B3 C73 C78 F16 -5.9(3) . . . . ?
B3 C73 C78 C77 173.33(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 356.7 93.1 ?
2 0.000 0.000 0.500 26.9 0.1 ?
3 0.219 0.900 0.279 9.2 0.0 ?
4 0.781 0.100 0.721 9.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-06-06
_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 1.222
_oxdiff_exptl_absorpt_empirical_full_min 0.702
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bfo-green-2
_database_code_depnum_ccdc_archive 'CCDC 2336023'
loop_
_audit_author_name
_audit_author_address
'yangyang cao'
;Capital Normal University
China
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
_audit_creation_date             2023-07-22
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H17 B F10 N2 O2'
_chemical_formula_sum            'C39 H17 B F10 N2 O2'
_chemical_formula_weight         746.35
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9213(3)
_cell_length_b                   15.6626(4)
_cell_length_c                   20.1705(6)
_cell_angle_alpha                77.832(2)
_cell_angle_beta                 78.451(2)
_cell_angle_gamma                82.208(2)
_cell_volume                     3288.74(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15874
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.8410
_cell_measurement_theta_min      2.9030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33639
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         2.900
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  89.00   0.50    0.52    --    0.00  57.00 150.00   70
  2  ω    -22.00  38.00   0.50    0.52    --    0.00  57.00 150.00  120
  3  ω    -13.00  28.00   0.50    0.52    --    0.00 -77.00  90.00   82
  4  ω    -46.00  25.00   0.50    0.52    --    0.00 -77.00 -30.00  142
  5  ω    -42.00   8.00   0.50    0.52    --    0.00 -77.00-180.00  100
  6  ω    -33.00  19.00   0.50    0.52    --    0.00 -82.00  30.00  104
  7  ω     75.00 101.00   0.50    0.80    --   95.80 -82.00  60.00   52
  8  ω      7.00  49.00   0.50    0.80    --   95.80 -82.00  60.00   84
  9  ω      6.00  75.00   0.50    0.80    --   95.80 -82.00-150.00  138
 10  ω    129.00 160.00   0.50    0.80    --   95.80  82.00  30.00   62
 11  ω     14.00 101.00   0.50    0.80    --   95.80 -61.00 -30.00  174
 12  ω     76.00 127.00   0.50    0.80    --   95.80 -82.00 150.00  102
 13  ω      6.00  52.00   0.50    0.80    --   95.80 -30.00  30.00   92
 14  ω      9.00  73.00   0.50    0.80    --   95.80 -61.00-150.00  128
 15  ω    123.00 157.00   0.50    0.80    --   95.80  30.00-180.00   68
 16  ω     96.00 121.00   0.50    0.80    --   95.80  82.00  30.00   50
 17  ω     29.00 126.00   0.50    0.80    --   95.80 -82.00  90.00  194
 18  ω      6.00 101.00   0.50    0.80    --   95.80 -61.00  90.00  190
 19  ω     83.00 109.00   0.50    0.80    --   95.80 -61.00-150.00   52
 20  ω     79.00 175.00   0.50    0.80    --   95.80  30.00 -30.00  192
 21  ω     36.00 118.00   0.50    0.80    --   95.80 -82.00 -30.00  164
 22  ω     62.00 105.00   0.50    0.80    --   95.80 -82.00-120.00   86
 23  ω     79.00 185.00   0.50    0.80    --   95.80  30.00 -60.00  212
 24  ω     76.00 101.00   0.50    0.80    --   95.80 -82.00   0.00   50
 25  ω     92.00 132.00   0.50    0.80    --   95.80  82.00-120.00   80
 26  ω    108.00 147.00   0.50    0.80    --   95.80  61.00   0.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0178219000
_diffrn_orient_matrix_UB_12      -0.0718907000
_diffrn_orient_matrix_UB_13      0.0653282000
_diffrn_orient_matrix_UB_21      -0.0223397000
_diffrn_orient_matrix_UB_22      0.0706392000
_diffrn_orient_matrix_UB_23      0.0450990000
_diffrn_orient_matrix_UB_31      -0.1418138000
_diffrn_orient_matrix_UB_32      0.0079631000
_diffrn_orient_matrix_UB_33      -0.0009630000
_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                9596
_reflns_number_total             11562
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         11562
_refine_ls_number_restraints     954
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.1055
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+45.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2805
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C23, F1, C29, C28, C30, C33, B1, F2, C31, F5, C32, O1, O2, C34, F3, F4, C13,
 C15, C35, C39, N1, C14, N2, F6, C36, F10, C38, C1, C12, H14, C16, C27, F7, C37,
  F9, C2, C6, C7, C11, C17, C21, C22, C26, F8, H2, C3, C5, C8, C10, H11, H17,
 C18, C20, C25, H26, H3, C4, H5, H8, C9, H10, H18, C19, H20, H23, C24, H25, H4,
 H9, H19, H24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 C104, F11, C80, C79, C81, F12, C78, F13, C82, C83, B2, F14, F15, O3, O4, C89,
 C76, C74, C90, C94, N4, C75, N3, F16, C91, F20, C93, C65, C67, H75, C101, C108,
  F17, C92, F19, C60, C64, C59, C71, C102, C106, C107, C112, F18, C61, C63, H64,
  C68, C70, H71, H102, C103, C105, C109, C111, H112, H61, C62, H63, H68, C69,
 H70, H103, H105, H109, C110, H111, H62, H69, H104, H110
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26),
  C61(H61), C62(H62), C63(H63), C64(H64), C68(H68), C69(H69), C70(H70),
 C71(H71), C75(H75), C102(H102), C103(H103), C104(H104), C105(H105), C109(H109),
  C110(H110), C111(H111), C112(H112)
;
_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 0.9796(2) 0.71080(15) 0.70972(13) 0.0357(6) Uani 1 1 d . . . . .
F2 F 1.1374(2) 0.58822(18) 0.77115(16) 0.0511(8) Uani 1 1 d . . . . .
F3 F 1.0523(3) 0.48848(16) 0.89628(14) 0.0504(7) Uani 1 1 d . . . . .
F4 F 0.8078(3) 0.51277(17) 0.95587(13) 0.0476(8) Uani 1 1 d . . . . .
F5 F 0.6536(2) 0.63857(16) 0.89877(12) 0.0367(6) Uani 1 1 d . . . . .
F6 F 0.7429(2) 0.86546(14) 0.61348(11) 0.0303(6) Uani 1 1 d . . . . .
F7 F 0.7173(2) 0.80402(16) 0.50605(11) 0.0333(6) Uani 1 1 d . . . . .
F8 F 0.6552(3) 0.63758(18) 0.52015(13) 0.0492(7) Uani 1 1 d . . . . .
F9 F 0.6119(3) 0.53559(17) 0.64806(14) 0.0579(8) Uani 1 1 d . . . . .
F10 F 0.6321(2) 0.59795(15) 0.75860(12) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.7877(2) 0.84391(16) 0.74324(13) 0.0206(6) Uani 1 1 d . . . . .
O2 O 0.6008(2) 0.77824(16) 0.80968(13) 0.0216(6) Uani 1 1 d . . . . .
N1 N 0.7885(3) 0.9899(2) 0.70360(16) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.4214(3) 0.8575(2) 0.84253(16) 0.0232(6) Uani 1 1 d . . . . .
C1 C 0.9004(3) 0.9861(3) 0.65262(19) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.9820(4) 0.9144(3) 0.6355(2) 0.0277(8) Uani 1 1 d . . . . .
H2 H 0.968933 0.856276 0.659161 0.033 Uiso 1 1 calc R U . . .
C3 C 1.0829(4) 0.9317(3) 0.5825(2) 0.0317(8) Uani 1 1 d . . . . .
H3 H 1.137800 0.883782 0.568464 0.038 Uiso 1 1 calc R U . . .
C4 C 1.1065(4) 1.0157(3) 0.5495(2) 0.0322(9) Uani 1 1 d . . . . .
H4 H 1.177534 1.024589 0.513876 0.039 Uiso 1 1 calc R U . . .
C5 C 1.0276(4) 1.0877(3) 0.5678(2) 0.0295(8) Uani 1 1 d . . . . .
H5 H 1.043265 1.145868 0.545124 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9242(4) 1.0715(3) 0.62073(19) 0.0243(7) Uani 1 1 d . . . . .
C7 C 0.8279(4) 1.1314(3) 0.65282(19) 0.0243(7) Uani 1 1 d . . . . .
C8 C 0.8089(4) 1.2229(3) 0.6429(2) 0.0298(8) Uani 1 1 d . . . . .
H8 H 0.858393 1.257899 0.605570 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7172(4) 1.2617(3) 0.6879(2) 0.0315(8) Uani 1 1 d . . . . .
H9 H 0.702659 1.323845 0.681427 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6457(4) 1.2100(3) 0.7428(2) 0.0301(8) Uani 1 1 d . . . . .
H10 H 0.586012 1.237393 0.774978 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6601(4) 1.1188(3) 0.7515(2) 0.0247(7) Uani 1 1 d . . . . .
H11 H 0.609992 1.083767 0.788531 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7490(3) 1.0810(2) 0.70483(19) 0.0216(6) Uani 1 1 d . . . . .
C13 C 0.7207(3) 0.9207(2) 0.73636(18) 0.0194(7) Uani 1 1 d . . . . .
C14 C 0.5925(3) 0.9292(2) 0.76149(19) 0.0207(7) Uani 1 1 d . . . . .
H14 H 0.542341 0.982911 0.750505 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5409(3) 0.8565(2) 0.80294(18) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.3500(3) 0.9313(2) 0.86853(18) 0.0211(6) Uani 1 1 d . . . . .
C17 C 0.3794(4) 1.0162(2) 0.8626(2) 0.0253(8) Uani 1 1 d . . . . .
H17 H 0.456167 1.034887 0.835553 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2940(4) 1.0733(3) 0.8969(2) 0.0257(7) Uani 1 1 d . . . . .
H18 H 0.311682 1.132319 0.891666 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1824(4) 1.0462(3) 0.93924(19) 0.0253(7) Uani 1 1 d . . . . .
H19 H 0.126143 1.086098 0.963015 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1549(4) 0.9604(3) 0.9461(2) 0.0258(7) Uani 1 1 d . . . . .
H20 H 0.079632 0.940981 0.974451 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2394(4) 0.9032(2) 0.91062(18) 0.0217(6) Uani 1 1 d . . . . .
C22 C 0.2368(4) 0.8119(2) 0.90908(19) 0.0227(7) Uani 1 1 d . . . . .
C23 C 0.1471(4) 0.7538(3) 0.9390(2) 0.0270(8) Uani 1 1 d . . . . .
H23 H 0.069873 0.772881 0.965339 0.032 Uiso 1 1 calc R U . . .
C24 C 0.1723(4) 0.6662(3) 0.9298(2) 0.0299(8) Uani 1 1 d . . . . .
H24 H 0.112733 0.625252 0.950677 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2844(4) 0.6399(3) 0.8901(2) 0.0324(9) Uani 1 1 d . . . . .
H25 H 0.299792 0.580664 0.883946 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3754(4) 0.6972(2) 0.8588(2) 0.0275(8) Uani 1 1 d . . . . .
H26 H 0.451715 0.678330 0.831511 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3494(3) 0.7832(2) 0.86930(19) 0.0223(7) Uani 1 1 d . . . . .
C28 C 0.8105(4) 0.6847(2) 0.80198(19) 0.0219(7) Uani 1 1 d . . . . .
C29 C 0.9343(4) 0.6669(3) 0.7729(2) 0.0276(7) Uani 1 1 d . . . . .
C30 C 1.0174(4) 0.6027(3) 0.8029(2) 0.0345(8) Uani 1 1 d . . . . .
C31 C 0.9737(4) 0.5511(3) 0.8660(2) 0.0357(7) Uani 1 1 d . . . . .
C32 C 0.8512(4) 0.5645(3) 0.8966(2) 0.0337(7) Uani 1 1 d . . . . .
C33 C 0.7724(4) 0.6311(3) 0.8651(2) 0.0271(7) Uani 1 1 d . . . . .
C34 C 0.6931(3) 0.7330(2) 0.69255(19) 0.0221(6) Uani 1 1 d . . . . .
C35 C 0.7125(4) 0.7822(2) 0.62620(19) 0.0220(6) Uani 1 1 d . . . . .
C36 C 0.6995(4) 0.7514(3) 0.56812(19) 0.0244(6) Uani 1 1 d . . . . .
C37 C 0.6668(4) 0.6683(3) 0.5749(2) 0.0328(7) Uani 1 1 d . . . . .
C38 C 0.6444(4) 0.6172(3) 0.6401(2) 0.0328(7) Uani 1 1 d . . . . .
C39 C 0.6556(4) 0.6507(3) 0.6963(2) 0.0277(7) Uani 1 1 d . . . . .
B1 B 0.7207(4) 0.7614(3) 0.7616(2) 0.0220(6) Uani 1 1 d . . . . .
F11 F 0.4864(3) 0.42864(17) 0.76094(17) 0.0528(8) Uani 1 1 d . . . . .
F12 F 0.3505(2) 0.34185(16) 0.70657(13) 0.0389(6) Uani 1 1 d . . . . .
F13 F 0.4320(2) 0.43331(16) 0.89851(15) 0.0485(6) Uani 1 1 d . . . . .
F14 F 0.2426(3) 0.34362(17) 0.97984(13) 0.0458(7) Uani 1 1 d . . . . .
F15 F 0.1044(2) 0.25994(15) 0.92654(12) 0.0340(6) Uani 1 1 d . . . . .
F16 F -0.0128(2) 0.40084(14) 0.79570(11) 0.0315(6) Uani 1 1 d . . . . .
F17 F -0.1171(3) 0.51982(16) 0.70298(13) 0.0435(7) Uani 1 1 d . . . . .
F18 F -0.0882(3) 0.49563(17) 0.57014(13) 0.0442(7) Uani 1 1 d . . . . .
F19 F 0.0526(3) 0.34953(16) 0.53297(12) 0.0383(7) Uani 1 1 d . . . . .
F20 F 0.1570(2) 0.23116(14) 0.62438(11) 0.0302(6) Uani 1 1 d . . . . .
O3 O 0.2356(2) 0.17383(16) 0.74729(13) 0.0206(5) Uani 1 1 d . . . . .
O4 O 0.0431(2) 0.19961(16) 0.82781(13) 0.0231(5) Uani 1 1 d . . . . .
N3 N -0.1047(3) 0.1061(2) 0.85886(17) 0.0255(6) Uani 1 1 d . . . . .
N4 N 0.2804(3) 0.0536(2) 0.69950(15) 0.0217(6) Uani 1 1 d . . . . .
C59 C 0.3771(4) -0.0583(3) 0.64399(19) 0.0256(7) Uani 1 1 d . . . . .
C60 C 0.4443(4) 0.0185(3) 0.6156(2) 0.0264(7) Uani 1 1 d . . . . .
C61 C 0.5525(4) 0.0307(3) 0.5646(2) 0.0298(7) Uani 1 1 d . . . . .
H61 H 0.593316 -0.015011 0.541401 0.036 Uiso 1 1 calc R U . . .
C62 C 0.5965(4) 0.1125(3) 0.5499(2) 0.0337(8) Uani 1 1 d . . . . .
H62 H 0.669874 0.122599 0.516127 0.040 Uiso 1 1 calc R U . . .
C63 C 0.5375(4) 0.1804(3) 0.5827(2) 0.0309(8) Uani 1 1 d . . . . .
H63 H 0.569862 0.236038 0.570394 0.037 Uiso 1 1 calc R U . . .
C64 C 0.4326(4) 0.1679(3) 0.6328(2) 0.0267(7) Uani 1 1 d . . . . .
H64 H 0.392411 0.214161 0.655575 0.032 Uiso 1 1 calc R U . . .
C65 C 0.3870(4) 0.0870(3) 0.64938(19) 0.0234(6) Uani 1 1 d . . . . .
C67 C 0.2789(4) -0.0358(2) 0.69555(19) 0.0226(6) Uani 1 1 d . . . . .
C68 C 0.3966(4) -0.1435(3) 0.6314(2) 0.0329(8) Uani 1 1 d . . . . .
H68 H 0.459687 -0.158151 0.594596 0.040 Uiso 1 1 calc R U . . .
C69 C 0.3243(4) -0.2060(3) 0.6723(2) 0.0349(8) Uani 1 1 d . . . . .
H69 H 0.338624 -0.264352 0.663961 0.042 Uiso 1 1 calc R U . . .
C70 C 0.2303(4) -0.1860(3) 0.7258(2) 0.0313(8) Uani 1 1 d . . . . .
H70 H 0.182256 -0.230616 0.754180 0.038 Uiso 1 1 calc R U . . .
C71 C 0.2064(4) -0.1002(2) 0.7379(2) 0.0285(8) Uani 1 1 d . . . . .
H71 H 0.142124 -0.085902 0.774310 0.034 Uiso 1 1 calc R U . . .
C74 C 0.0056(3) 0.1289(2) 0.81685(18) 0.0203(5) Uani 1 1 d . . . . .
C75 C 0.0743(4) 0.0808(2) 0.76969(19) 0.0221(6) Uani 1 1 d . . . . .
H75 H 0.040625 0.033893 0.758440 0.027 Uiso 1 1 calc R U . . .
C76 C 0.1956(4) 0.1034(2) 0.73881(18) 0.0203(6) Uani 1 1 d . . . . .
C78 C 0.2213(4) 0.2953(2) 0.8131(2) 0.0240(6) Uani 1 1 d . . . . .
C79 C 0.3193(4) 0.3421(3) 0.7749(2) 0.0279(6) Uani 1 1 d . . . . .
C80 C 0.3907(4) 0.3882(3) 0.8021(3) 0.0367(6) Uani 1 1 d . . . . .
C81 C 0.3640(4) 0.3885(3) 0.8711(2) 0.0351(6) Uani 1 1 d . . . . .
C82 C 0.2680(4) 0.3446(3) 0.9111(2) 0.0310(6) Uani 1 1 d . . . . .
C83 C 0.1986(4) 0.3002(2) 0.8828(2) 0.0253(6) Uani 1 1 d . . . . .
C89 C 0.0801(4) 0.3110(2) 0.7152(2) 0.0243(7) Uani 1 1 d . . . . .
C90 C 0.0065(4) 0.3860(3) 0.7305(2) 0.0264(7) Uani 1 1 d . . . . .
C91 C -0.0506(4) 0.4489(3) 0.6830(2) 0.0318(7) Uani 1 1 d . . . . .
C92 C -0.0327(4) 0.4363(3) 0.6162(2) 0.0301(7) Uani 1 1 d . . . . .
C93 C 0.0385(4) 0.3630(3) 0.5985(2) 0.0278(7) Uani 1 1 d . . . . .
C94 C 0.0907(4) 0.3024(2) 0.64639(19) 0.0244(7) Uani 1 1 d . . . . .
C101 C -0.2023(4) 0.1676(3) 0.8872(2) 0.0239(7) Uani 1 1 d . . . . .
C102 C -0.2008(4) 0.2545(3) 0.8899(2) 0.0274(8) Uani 1 1 d . . . . .
H102 H -0.127700 0.284109 0.871003 0.033 Uiso 1 1 calc R U . . .
C103 C -0.3101(4) 0.2973(3) 0.9211(2) 0.0307(9) Uani 1 1 d . . . . .
H103 H -0.312155 0.357447 0.923526 0.037 Uiso 1 1 calc R U . . .
C104 C -0.4167(4) 0.2532(3) 0.9488(2) 0.0336(9) Uani 1 1 d . . . . .
H104 H -0.489468 0.283848 0.970753 0.040 Uiso 1 1 calc R U . . .
C105 C -0.4201(4) 0.1666(3) 0.9455(2) 0.0308(8) Uani 1 1 d . . . . .
H105 H -0.494252 0.137640 0.962933 0.037 Uiso 1 1 calc R U . . .
C106 C -0.3081(4) 0.1230(3) 0.91495(19) 0.0242(7) Uani 1 1 d . . . . .
C107 C -0.2786(4) 0.0324(3) 0.9066(2) 0.0254(7) Uani 1 1 d . . . . .
C108 C -0.1531(4) 0.0222(2) 0.87448(19) 0.0228(7) Uani 1 1 d . . . . .
C109 C -0.3461(4) -0.0400(3) 0.9276(2) 0.0283(8) Uani 1 1 d . . . . .
H109 H -0.432482 -0.033397 0.947673 0.034 Uiso 1 1 calc R U . . .
C110 C -0.2881(4) -0.1218(3) 0.9194(2) 0.0299(8) Uani 1 1 d . . . . .
H110 H -0.335074 -0.171369 0.932957 0.036 Uiso 1 1 calc R U . . .
C111 C -0.1592(4) -0.1322(3) 0.8910(2) 0.0282(8) Uani 1 1 d . . . . .
H111 H -0.118905 -0.189159 0.887462 0.034 Uiso 1 1 calc R U . . .
C112 C -0.0911(4) -0.0602(3) 0.86832(19) 0.0258(8) Uani 1 1 d . . . . .
H112 H -0.004373 -0.066681 0.849035 0.031 Uiso 1 1 calc R U . . .
B2 B 0.1438(4) 0.2435(3) 0.7758(2) 0.0232(6) Uani 1 1 d . . . . .


_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 C29 1.347(5) . ?
F2 C30 1.350(5) . ?
F3 C31 1.342(5) . ?
F4 C32 1.333(5) . ?
F5 C33 1.340(5) . ?
F6 C35 1.349(4) . ?
F7 C36 1.340(4) . ?
F8 C37 1.327(5) . ?
F9 C38 1.342(5) . ?
F10 C39 1.349(4) . ?
O1 C13 1.317(4) . ?
O1 B1 1.514(5) . ?
O2 C15 1.303(4) . ?
O2 B1 1.494(5) . ?
N1 C1 1.435(5) . ?
N1 C12 1.438(5) . ?
N1 C13 1.370(5) . ?
N2 C15 1.387(5) . ?
N2 C16 1.437(5) . ?
N2 C27 1.441(5) . ?
C1 C2 1.393(5) . ?
C1 C6 1.392(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(5) . ?
C6 C7 1.456(5) . ?
C7 C8 1.396(6) . ?
C7 C12 1.393(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C13 C14 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C16 C17 1.385(6) . ?
C16 C21 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.402(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(5) . ?
C21 C22 1.441(5) . ?
C22 C23 1.388(5) . ?
C22 C27 1.401(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C28 C29 1.379(5) . ?
C28 C33 1.390(5) . ?
C28 B1 1.630(5) . ?
C29 C30 1.384(6) . ?
C30 C31 1.389(6) . ?
C31 C32 1.365(6) . ?
C32 C33 1.389(6) . ?
C34 C35 1.388(5) . ?
C34 C39 1.387(6) . ?
C34 B1 1.640(6) . ?
C35 C36 1.396(6) . ?
C36 C37 1.368(6) . ?
C37 C38 1.383(6) . ?
C38 C39 1.376(6) . ?
F11 C80 1.339(5) . ?
F12 C79 1.353(5) . ?
F13 C81 1.348(6) . ?
F14 C82 1.355(5) . ?
F15 C83 1.346(4) . ?
F16 C90 1.355(5) . ?
F17 C91 1.333(5) . ?
F18 C92 1.343(5) . ?
F19 C93 1.356(5) . ?
F20 C94 1.352(4) . ?
O3 C76 1.296(5) . ?
O3 B2 1.505(5) . ?
O4 C74 1.306(5) . ?
O4 B2 1.490(5) . ?
N3 C74 1.371(5) . ?
N3 C101 1.450(5) . ?
N3 C108 1.432(5) . ?
N4 C65 1.457(5) . ?
N4 C67 1.421(5) . ?
N4 C76 1.365(5) . ?
C59 C60 1.447(6) . ?
C59 C67 1.400(5) . ?
C59 C68 1.391(6) . ?
C60 C61 1.409(5) . ?
C60 C65 1.401(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.381(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.375(6) . ?
C67 C71 1.400(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.369(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.389(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.396(6) . ?
C71 H71 0.9500 . ?
C74 C75 1.378(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.405(5) . ?
C78 C79 1.386(5) . ?
C78 C83 1.395(6) . ?
C78 B2 1.626(7) . ?
C79 C80 1.386(7) . ?
C80 C81 1.366(7) . ?
C81 C82 1.359(6) . ?
C82 C83 1.365(6) . ?
C89 C90 1.384(5) . ?
C89 C94 1.403(6) . ?
C89 B2 1.640(6) . ?
C90 C91 1.397(6) . ?
C91 C92 1.374(6) . ?
C92 C93 1.369(6) . ?
C93 C94 1.359(5) . ?
C101 C102 1.375(6) . ?
C101 C106 1.389(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.390(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.393(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.378(6) . ?
C105 H105 0.9500 . ?
C105 C106 1.412(5) . ?
C106 C107 1.449(6) . ?
C107 C108 1.397(5) . ?
C107 C109 1.382(6) . ?
C108 C112 1.391(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.377(6) . ?
C110 H110 0.9500 . ?
C110 C111 1.412(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.382(6) . ?
C112 H112 0.9500 . ?

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
C13 O1 B1 118.9(3) . . ?
C15 O2 B1 119.5(3) . . ?
C1 N1 C12 107.3(3) . . ?
C13 N1 C1 125.9(3) . . ?
C13 N1 C12 126.0(3) . . ?
C15 N2 C16 126.4(3) . . ?
C15 N2 C27 126.3(3) . . ?
C16 N2 C27 107.2(3) . . ?
C2 C1 N1 130.5(3) . . ?
C6 C1 N1 108.2(3) . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.1(4) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 C7 108.2(3) . . ?
C5 C6 C7 131.0(4) . . ?
C8 C7 C6 132.5(3) . . ?
C12 C7 C6 107.6(3) . . ?
C12 C7 C8 119.8(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 H11 121.0 . . ?
C7 C12 N1 108.4(3) . . ?
C11 C12 N1 129.7(3) . . ?
C11 C12 C7 121.5(4) . . ?
O1 C13 N1 114.3(3) . . ?
O1 C13 C14 121.7(3) . . ?
N1 C13 C14 124.0(3) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 H14 121.3 . . ?
O2 C15 N2 112.2(3) . . ?
O2 C15 C14 123.1(3) . . ?
C14 C15 N2 124.7(3) . . ?
C17 C16 N2 130.9(3) . . ?
C17 C16 C21 120.4(3) . . ?
C21 C16 N2 108.4(3) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.5(4) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C22 108.0(3) . . ?
C20 C21 C16 120.8(4) . . ?
C20 C21 C22 131.1(3) . . ?
C23 C22 C21 131.7(3) . . ?
C23 C22 C27 119.9(4) . . ?
C27 C22 C21 108.4(3) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(4) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 116.9(4) . . ?
C27 C26 H26 121.5 . . ?
C22 C27 N2 107.9(3) . . ?
C26 C27 N2 130.1(3) . . ?
C26 C27 C22 122.0(4) . . ?
C29 C28 C33 114.3(3) . . ?
C29 C28 B1 120.3(3) . . ?
C33 C28 B1 125.4(3) . . ?
F1 C29 C28 119.6(3) . . ?
F1 C29 C30 115.8(3) . . ?
C28 C29 C30 124.5(4) . . ?
F2 C30 C29 121.4(4) . . ?
F2 C30 C31 120.2(4) . . ?
C29 C30 C31 118.4(4) . . ?
F3 C31 C30 119.7(4) . . ?
F3 C31 C32 120.6(4) . . ?
C32 C31 C30 119.7(4) . . ?
F4 C32 C31 119.8(4) . . ?
F4 C32 C33 120.6(4) . . ?
C31 C32 C33 119.6(4) . . ?
F5 C33 C28 121.4(3) . . ?
F5 C33 C32 115.2(3) . . ?
C28 C33 C32 123.4(4) . . ?
C35 C34 C39 113.6(4) . . ?
C35 C34 B1 125.9(4) . . ?
C39 C34 B1 120.4(3) . . ?
F6 C35 C34 121.6(4) . . ?
F6 C35 C36 114.8(3) . . ?
C34 C35 C36 123.6(4) . . ?
F7 C36 C35 119.7(4) . . ?
F7 C36 C37 120.3(4) . . ?
C37 C36 C35 120.0(3) . . ?
F8 C37 C36 120.9(3) . . ?
F8 C37 C38 120.6(4) . . ?
C36 C37 C38 118.5(4) . . ?
F9 C38 C37 119.6(4) . . ?
F9 C38 C39 120.7(4) . . ?
C39 C38 C37 119.7(4) . . ?
F10 C39 C34 118.5(4) . . ?
F10 C39 C38 116.9(4) . . ?
C38 C39 C34 124.5(4) . . ?
O1 B1 C28 107.0(3) . . ?
O1 B1 C34 111.4(3) . . ?
O2 B1 O1 107.9(3) . . ?
O2 B1 C28 108.8(3) . . ?
O2 B1 C34 110.8(3) . . ?
C28 B1 C34 110.9(3) . . ?
C76 O3 B2 119.8(3) . . ?
C74 O4 B2 118.6(3) . . ?
C74 N3 C101 124.6(3) . . ?
C74 N3 C108 127.3(3) . . ?
C108 N3 C101 107.5(3) . . ?
C67 N4 C65 107.4(3) . . ?
C76 N4 C65 124.3(3) . . ?
C76 N4 C67 128.2(3) . . ?
C67 C59 C60 107.2(3) . . ?
C68 C59 C60 132.7(4) . . ?
C68 C59 C67 119.9(4) . . ?
C61 C60 C59 130.7(4) . . ?
C65 C60 C59 109.1(3) . . ?
C65 C60 C61 120.2(4) . . ?
C60 C61 H61 121.6 . . ?
C62 C61 C60 116.8(4) . . ?
C62 C61 H61 121.6 . . ?
C61 C62 H62 118.8 . . ?
C61 C62 C63 122.5(4) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.5(4) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 118.7(4) . . ?
C65 C64 H64 120.7 . . ?
C60 C65 N4 107.0(3) . . ?
C64 C65 N4 131.6(3) . . ?
C64 C65 C60 121.3(3) . . ?
C59 C67 N4 109.2(3) . . ?
C71 C67 N4 130.3(3) . . ?
C71 C67 C59 120.1(4) . . ?
C59 C68 H68 120.2 . . ?
C69 C68 C59 119.6(4) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.3(4) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(4) . . ?
C71 C70 H70 120.0 . . ?
C67 C71 H71 120.6 . . ?
C70 C71 C67 118.8(4) . . ?
C70 C71 H71 120.6 . . ?
O4 C74 N3 113.2(3) . . ?
O4 C74 C75 122.6(3) . . ?
N3 C74 C75 124.1(4) . . ?
C74 C75 H75 121.1 . . ?
C74 C75 C76 117.8(4) . . ?
C76 C75 H75 121.1 . . ?
O3 C76 N4 115.1(3) . . ?
O3 C76 C75 121.1(3) . . ?
N4 C76 C75 123.8(4) . . ?
C79 C78 C83 113.2(4) . . ?
C79 C78 B2 120.4(4) . . ?
C83 C78 B2 126.5(3) . . ?
F12 C79 C78 118.6(4) . . ?
F12 C79 C80 116.9(4) . . ?
C80 C79 C78 124.5(4) . . ?
F11 C80 C79 119.7(4) . . ?
F11 C80 C81 121.6(4) . . ?
C81 C80 C79 118.7(4) . . ?
F13 C81 C80 119.6(4) . . ?
F13 C81 C82 121.0(4) . . ?
C82 C81 C80 119.4(4) . . ?
F14 C82 C81 119.5(4) . . ?
F14 C82 C83 119.9(4) . . ?
C81 C82 C83 120.6(4) . . ?
F15 C83 C78 120.4(4) . . ?
F15 C83 C82 116.0(4) . . ?
C82 C83 C78 123.6(4) . . ?
C90 C89 C94 113.3(3) . . ?
C90 C89 B2 119.5(3) . . ?
C94 C89 B2 127.2(3) . . ?
F16 C90 C89 118.8(3) . . ?
F16 C90 C91 116.5(3) . . ?
C89 C90 C91 124.7(4) . . ?
F17 C91 C90 119.6(4) . . ?
F17 C91 C92 122.2(4) . . ?
C92 C91 C90 118.2(4) . . ?
F18 C92 C91 119.0(4) . . ?
F18 C92 C93 121.5(4) . . ?
C93 C92 C91 119.6(4) . . ?
F19 C93 C92 119.3(4) . . ?
F19 C93 C94 120.1(4) . . ?
C94 C93 C92 120.5(4) . . ?
F20 C94 C89 120.0(3) . . ?
F20 C94 C93 116.3(3) . . ?
C93 C94 C89 123.7(4) . . ?
C102 C101 N3 130.5(4) . . ?
C102 C101 C106 122.0(4) . . ?
C106 C101 N3 107.5(3) . . ?
C101 C102 H102 121.2 . . ?
C101 C102 C103 117.6(4) . . ?
C103 C102 H102 121.2 . . ?
C102 C103 H103 119.6 . . ?
C104 C103 C102 120.8(4) . . ?
C104 C103 H103 119.6 . . ?
C103 C104 H104 118.9 . . ?
C105 C104 C103 122.2(4) . . ?
C105 C104 H104 118.9 . . ?
C104 C105 H105 121.7 . . ?
C104 C105 C106 116.7(4) . . ?
C106 C105 H105 121.7 . . ?
C101 C106 C105 120.7(4) . . ?
C101 C106 C107 108.8(3) . . ?
C105 C106 C107 130.5(4) . . ?
C108 C107 C106 107.8(3) . . ?
C109 C107 C106 132.7(4) . . ?
C109 C107 C108 119.3(4) . . ?
C107 C108 N3 108.3(3) . . ?
C112 C108 N3 129.8(3) . . ?
C112 C108 C107 121.6(4) . . ?
C107 C109 H109 120.0 . . ?
C110 C109 C107 119.9(4) . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 119.9 . . ?
C109 C110 C111 120.2(4) . . ?
C111 C110 H110 119.9 . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.5(4) . . ?
C112 C111 H111 119.8 . . ?
C108 C112 H112 120.9 . . ?
C111 C112 C108 118.2(4) . . ?
C111 C112 H112 120.9 . . ?
O3 B2 C78 106.7(3) . . ?
O3 B2 C89 111.8(3) . . ?
O4 B2 O3 108.4(3) . . ?
O4 B2 C78 109.7(3) . . ?
O4 B2 C89 109.2(3) . . ?
C78 B2 C89 111.1(3) . . ?

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
F1 C29 C30 F2 2.4(7) . . . . ?
F1 C29 C30 C31 -175.6(4) . . . . ?
F2 C30 C31 F3 2.1(7) . . . . ?
F2 C30 C31 C32 -178.0(4) . . . . ?
F3 C31 C32 F4 -2.6(7) . . . . ?
F3 C31 C32 C33 178.4(4) . . . . ?
F4 C32 C33 F5 0.4(6) . . . . ?
F4 C32 C33 C28 -177.2(4) . . . . ?
F6 C35 C36 F7 0.1(5) . . . . ?
F6 C35 C36 C37 -178.9(4) . . . . ?
F7 C36 C37 F8 1.7(6) . . . . ?
F7 C36 C37 C38 -177.5(4) . . . . ?
F8 C37 C38 F9 0.6(7) . . . . ?
F8 C37 C38 C39 -179.3(4) . . . . ?
F9 C38 C39 F10 -0.2(6) . . . . ?
F9 C38 C39 C34 177.5(4) . . . . ?
O1 C13 C14 C15 9.5(6) . . . . ?
N1 C1 C2 C3 179.2(4) . . . . ?
N1 C1 C6 C5 -179.2(4) . . . . ?
N1 C1 C6 C7 1.5(5) . . . . ?
N1 C13 C14 C15 -169.6(4) . . . . ?
N2 C16 C17 C18 -176.1(4) . . . . ?
N2 C16 C21 C20 176.4(4) . . . . ?
N2 C16 C21 C22 -2.7(4) . . . . ?
C1 N1 C12 C7 4.5(4) . . . . ?
C1 N1 C12 C11 -168.5(4) . . . . ?
C1 N1 C13 O1 29.2(5) . . . . ?
C1 N1 C13 C14 -151.6(4) . . . . ?
C1 C2 C3 C4 2.8(7) . . . . ?
C1 C6 C7 C8 177.5(5) . . . . ?
C1 C6 C7 C12 1.4(5) . . . . ?
C2 C1 C6 C5 3.4(7) . . . . ?
C2 C1 C6 C7 -175.9(4) . . . . ?
C2 C3 C4 C5 -0.9(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C1 -1.4(6) . . . . ?
C4 C5 C6 C7 177.8(4) . . . . ?
C5 C6 C7 C8 -1.8(8) . . . . ?
C5 C6 C7 C12 -177.9(4) . . . . ?
C6 C1 C2 C3 -4.0(6) . . . . ?
C6 C7 C8 C9 -171.4(5) . . . . ?
C6 C7 C12 N1 -3.6(5) . . . . ?
C6 C7 C12 C11 170.0(4) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C7 C12 N1 179.6(4) . . . . ?
C8 C7 C12 C11 -6.7(6) . . . . ?
C8 C9 C10 C11 -3.5(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C10 C11 C12 N1 176.0(4) . . . . ?
C10 C11 C12 C7 3.8(6) . . . . ?
C12 N1 C1 C2 173.4(4) . . . . ?
C12 N1 C1 C6 -3.6(4) . . . . ?
C12 N1 C13 O1 -162.6(3) . . . . ?
C12 N1 C13 C14 16.6(6) . . . . ?
C12 C7 C8 C9 4.4(7) . . . . ?
C13 O1 B1 O2 -35.9(4) . . . . ?
C13 O1 B1 C28 -152.8(3) . . . . ?
C13 O1 B1 C34 85.9(4) . . . . ?
C13 N1 C1 C2 -16.5(7) . . . . ?
C13 N1 C1 C6 166.4(4) . . . . ?
C13 N1 C12 C7 -165.5(4) . . . . ?
C13 N1 C12 C11 21.5(7) . . . . ?
C13 C14 C15 O2 -12.2(6) . . . . ?
C13 C14 C15 N2 167.2(4) . . . . ?
C15 O2 B1 O1 33.7(5) . . . . ?
C15 O2 B1 C28 149.4(3) . . . . ?
C15 O2 B1 C34 -88.5(4) . . . . ?
C15 N2 C16 C17 -1.0(7) . . . . ?
C15 N2 C16 C21 -175.0(4) . . . . ?
C15 N2 C27 C22 177.2(4) . . . . ?
C15 N2 C27 C26 -5.2(7) . . . . ?
C16 N2 C15 O2 154.4(4) . . . . ?
C16 N2 C15 C14 -25.1(6) . . . . ?
C16 N2 C27 C22 1.2(4) . . . . ?
C16 N2 C27 C26 178.8(4) . . . . ?
C16 C17 C18 C19 2.5(6) . . . . ?
C16 C21 C22 C23 -176.9(4) . . . . ?
C16 C21 C22 C27 3.4(5) . . . . ?
C17 C16 C21 C20 1.6(6) . . . . ?
C17 C16 C21 C22 -177.5(4) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C19 C20 C21 C22 178.6(4) . . . . ?
C20 C21 C22 C23 4.1(8) . . . . ?
C20 C21 C22 C27 -175.5(4) . . . . ?
C21 C16 C17 C18 -2.7(6) . . . . ?
C21 C22 C23 C24 -178.4(4) . . . . ?
C21 C22 C27 N2 -2.8(4) . . . . ?
C21 C22 C27 C26 179.3(4) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C23 C22 C27 N2 177.5(4) . . . . ?
C23 C22 C27 C26 -0.4(6) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 C27 0.3(7) . . . . ?
C25 C26 C27 N2 -177.7(4) . . . . ?
C25 C26 C27 C22 -0.4(6) . . . . ?
C27 N2 C15 O2 -20.9(5) . . . . ?
C27 N2 C15 C14 159.7(4) . . . . ?
C27 N2 C16 C17 175.0(4) . . . . ?
C27 N2 C16 C21 1.0(4) . . . . ?
C27 C22 C23 C24 1.2(6) . . . . ?
C28 C29 C30 F2 179.3(4) . . . . ?
C28 C29 C30 C31 1.3(7) . . . . ?
C29 C28 C33 F5 -177.9(4) . . . . ?
C29 C28 C33 C32 -0.5(6) . . . . ?
C29 C28 B1 O1 -52.9(5) . . . . ?
C29 C28 B1 O2 -169.3(4) . . . . ?
C29 C28 B1 C34 68.6(5) . . . . ?
C29 C30 C31 F3 -179.8(4) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C30 C31 C32 F4 177.4(4) . . . . ?
C30 C31 C32 C33 -1.5(7) . . . . ?
C31 C32 C33 F5 179.4(4) . . . . ?
C31 C32 C33 C28 1.8(7) . . . . ?
C33 C28 C29 F1 175.7(4) . . . . ?
C33 C28 C29 C30 -1.1(7) . . . . ?
C33 C28 B1 O1 128.9(4) . . . . ?
C33 C28 B1 O2 12.6(6) . . . . ?
C33 C28 B1 C34 -109.5(4) . . . . ?
C34 C35 C36 F7 178.6(3) . . . . ?
C34 C35 C36 C37 -0.4(6) . . . . ?
C35 C34 C39 F10 -178.9(3) . . . . ?
C35 C34 C39 C38 3.4(6) . . . . ?
C35 C34 B1 O1 -7.8(5) . . . . ?
C35 C34 B1 O2 112.3(4) . . . . ?
C35 C34 B1 C28 -126.8(4) . . . . ?
C35 C36 C37 F8 -179.3(4) . . . . ?
C35 C36 C37 C38 1.5(6) . . . . ?
C36 C37 C38 F9 179.8(4) . . . . ?
C36 C37 C38 C39 -0.1(7) . . . . ?
C37 C38 C39 F10 179.8(4) . . . . ?
C37 C38 C39 C34 -2.5(7) . . . . ?
C39 C34 C35 F6 176.5(3) . . . . ?
C39 C34 C35 C36 -1.9(5) . . . . ?
C39 C34 B1 O1 167.1(3) . . . . ?
C39 C34 B1 O2 -72.8(4) . . . . ?
C39 C34 B1 C28 48.2(5) . . . . ?
B1 O1 C13 N1 -164.6(3) . . . . ?
B1 O1 C13 C14 16.2(5) . . . . ?
B1 O2 C15 N2 168.8(3) . . . . ?
B1 O2 C15 C14 -11.7(6) . . . . ?
B1 C28 C29 F1 -2.6(6) . . . . ?
B1 C28 C29 C30 -179.4(4) . . . . ?
B1 C28 C33 F5 0.3(7) . . . . ?
B1 C28 C33 C32 177.7(4) . . . . ?
B1 C34 C35 F6 -8.3(6) . . . . ?
B1 C34 C35 C36 173.3(4) . . . . ?
B1 C34 C39 F10 5.5(5) . . . . ?
B1 C34 C39 C38 -172.1(4) . . . . ?
F11 C80 C81 F13 2.6(6) . . . . ?
F11 C80 C81 C82 -178.2(4) . . . . ?
F12 C79 C80 F11 -0.9(6) . . . . ?
F12 C79 C80 C81 -178.6(3) . . . . ?
F13 C81 C82 F14 -1.9(6) . . . . ?
F13 C81 C82 C83 179.2(3) . . . . ?
F14 C82 C83 F15 2.2(5) . . . . ?
F14 C82 C83 C78 -177.7(3) . . . . ?
F16 C90 C91 F17 1.5(6) . . . . ?
F16 C90 C91 C92 179.7(4) . . . . ?
F17 C91 C92 F18 -2.7(7) . . . . ?
F17 C91 C92 C93 178.8(4) . . . . ?
F18 C92 C93 F19 -0.5(6) . . . . ?
F18 C92 C93 C94 -177.9(4) . . . . ?
F19 C93 C94 F20 1.1(6) . . . . ?
F19 C93 C94 C89 -179.7(4) . . . . ?
O4 C74 C75 C76 7.8(5) . . . . ?
N3 C74 C75 C76 -169.1(3) . . . . ?
N3 C101 C102 C103 -179.7(4) . . . . ?
N3 C101 C106 C105 -178.9(4) . . . . ?
N3 C101 C106 C107 1.7(4) . . . . ?
N3 C108 C112 C111 176.2(4) . . . . ?
N4 C67 C71 C70 -175.0(4) . . . . ?
C59 C60 C61 C62 -178.3(4) . . . . ?
C59 C60 C65 N4 -0.7(4) . . . . ?
C59 C60 C65 C64 179.5(4) . . . . ?
C59 C67 C71 C70 -2.8(6) . . . . ?
C59 C68 C69 C70 0.9(7) . . . . ?
C60 C59 C67 N4 1.3(4) . . . . ?
C60 C59 C67 C71 -172.4(4) . . . . ?
C60 C59 C68 C69 172.5(4) . . . . ?
C60 C61 C62 C63 -0.7(7) . . . . ?
C61 C60 C65 N4 -178.9(4) . . . . ?
C61 C60 C65 C64 1.4(6) . . . . ?
C61 C62 C63 C64 1.3(7) . . . . ?
C62 C63 C64 C65 -0.5(6) . . . . ?
C63 C64 C65 N4 179.5(4) . . . . ?
C63 C64 C65 C60 -0.9(6) . . . . ?
C65 N4 C67 C59 -1.8(4) . . . . ?
C65 N4 C67 C71 171.1(4) . . . . ?
C65 N4 C76 O3 -22.6(5) . . . . ?
C65 N4 C76 C75 158.7(4) . . . . ?
C65 C60 C61 C62 -0.6(6) . . . . ?
C67 N4 C65 C60 1.5(4) . . . . ?
C67 N4 C65 C64 -178.8(4) . . . . ?
C67 N4 C76 O3 161.8(3) . . . . ?
C67 N4 C76 C75 -16.9(6) . . . . ?
C67 C59 C60 C61 177.5(4) . . . . ?
C67 C59 C60 C65 -0.4(5) . . . . ?
C67 C59 C68 C69 -3.9(6) . . . . ?
C68 C59 C60 C61 0.8(8) . . . . ?
C68 C59 C60 C65 -177.1(5) . . . . ?
C68 C59 C67 N4 178.6(4) . . . . ?
C68 C59 C67 C71 4.9(6) . . . . ?
C68 C69 C70 C71 1.2(7) . . . . ?
C69 C70 C71 C67 -0.2(7) . . . . ?
C74 O4 B2 O3 -36.3(5) . . . . ?
C74 O4 B2 C78 -152.4(3) . . . . ?
C74 O4 B2 C89 85.6(4) . . . . ?
C74 N3 C101 C102 -12.5(7) . . . . ?
C74 N3 C101 C106 168.2(4) . . . . ?
C74 N3 C108 C107 -167.3(4) . . . . ?
C74 N3 C108 C112 19.8(7) . . . . ?
C74 C75 C76 O3 -8.9(5) . . . . ?
C74 C75 C76 N4 169.8(3) . . . . ?
C76 O3 B2 O4 35.6(5) . . . . ?
C76 O3 B2 C78 153.6(3) . . . . ?
C76 O3 B2 C89 -84.8(4) . . . . ?
C76 N4 C65 C60 -174.8(4) . . . . ?
C76 N4 C65 C64 4.9(7) . . . . ?
C76 N4 C67 C59 174.4(4) . . . . ?
C76 N4 C67 C71 -12.7(7) . . . . ?
C78 C79 C80 F11 177.5(4) . . . . ?
C78 C79 C80 C81 -0.2(6) . . . . ?
C79 C78 C83 F15 178.4(3) . . . . ?
C79 C78 C83 C82 -1.7(5) . . . . ?
C79 C78 B2 O3 63.5(4) . . . . ?
C79 C78 B2 O4 -179.4(3) . . . . ?
C79 C78 B2 C89 -58.6(5) . . . . ?
C79 C80 C81 F13 -179.7(3) . . . . ?
C79 C80 C81 C82 -0.5(6) . . . . ?
C80 C81 C82 F14 178.9(4) . . . . ?
C80 C81 C82 C83 0.1(6) . . . . ?
C81 C82 C83 F15 -179.0(3) . . . . ?
C81 C82 C83 C78 1.2(6) . . . . ?
C83 C78 C79 F12 179.6(3) . . . . ?
C83 C78 C79 C80 1.2(6) . . . . ?
C83 C78 B2 O3 -117.9(4) . . . . ?
C83 C78 B2 O4 -0.8(5) . . . . ?
C83 C78 B2 C89 120.1(4) . . . . ?
C89 C90 C91 F17 -178.4(4) . . . . ?
C89 C90 C91 C92 -0.2(7) . . . . ?
C90 C89 C94 F20 -178.3(4) . . . . ?
C90 C89 C94 C93 2.6(6) . . . . ?
C90 C89 B2 O3 -171.2(4) . . . . ?
C90 C89 B2 O4 68.8(5) . . . . ?
C90 C89 B2 C78 -52.2(5) . . . . ?
C90 C91 C92 F18 179.1(4) . . . . ?
C90 C91 C92 C93 0.6(7) . . . . ?
C91 C92 C93 F19 178.0(4) . . . . ?
C91 C92 C93 C94 0.5(7) . . . . ?
C92 C93 C94 F20 178.5(4) . . . . ?
C92 C93 C94 C89 -2.3(7) . . . . ?
C94 C89 C90 F16 178.8(4) . . . . ?
C94 C89 C90 C91 -1.3(6) . . . . ?
C94 C89 B2 O3 8.9(6) . . . . ?
C94 C89 B2 O4 -111.0(4) . . . . ?
C94 C89 B2 C78 127.9(4) . . . . ?
C101 N3 C74 O4 28.9(5) . . . . ?
C101 N3 C74 C75 -153.9(4) . . . . ?
C101 N3 C108 C107 4.2(4) . . . . ?
C101 N3 C108 C112 -168.7(4) . . . . ?
C101 C102 C103 C104 0.3(6) . . . . ?
C101 C106 C107 C108 0.9(5) . . . . ?
C101 C106 C107 C109 176.3(4) . . . . ?
C102 C101 C106 C105 1.7(6) . . . . ?
C102 C101 C106 C107 -177.7(4) . . . . ?
C102 C103 C104 C105 -1.4(7) . . . . ?
C103 C104 C105 C106 2.5(7) . . . . ?
C104 C105 C106 C101 -2.7(6) . . . . ?
C104 C105 C106 C107 176.5(4) . . . . ?
C105 C106 C107 C108 -178.5(4) . . . . ?
C105 C106 C107 C109 -3.0(8) . . . . ?
C106 C101 C102 C103 -0.5(6) . . . . ?
C106 C107 C108 N3 -3.1(4) . . . . ?
C106 C107 C108 C112 170.5(4) . . . . ?
C106 C107 C109 C110 -172.2(4) . . . . ?
C107 C108 C112 C111 4.1(6) . . . . ?
C107 C109 C110 C111 1.3(6) . . . . ?
C108 N3 C74 O4 -160.9(4) . . . . ?
C108 N3 C74 C75 16.3(6) . . . . ?
C108 N3 C101 C102 175.7(4) . . . . ?
C108 N3 C101 C106 -3.6(4) . . . . ?
C108 C107 C109 C110 2.8(6) . . . . ?
C109 C107 C108 N3 -179.3(4) . . . . ?
C109 C107 C108 C112 -5.7(6) . . . . ?
C109 C110 C111 C112 -2.9(6) . . . . ?
C110 C111 C112 C108 0.2(6) . . . . ?
B2 O3 C76 N4 166.5(3) . . . . ?
B2 O3 C76 C75 -14.7(5) . . . . ?
B2 O4 C74 N3 -165.9(3) . . . . ?
B2 O4 C74 C75 16.9(5) . . . . ?
B2 C78 C79 F12 -1.6(5) . . . . ?
B2 C78 C79 C80 -180.0(4) . . . . ?
B2 C78 C83 F15 -0.3(6) . . . . ?
B2 C78 C83 C82 179.6(4) . . . . ?
B2 C89 C90 F16 -1.1(6) . . . . ?
B2 C89 C90 C91 178.8(4) . . . . ?
B2 C89 C94 F20 1.6(6) . . . . ?
B2 C89 C94 C93 -177.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.500 0.500 322.3 117.1 ?
2 0.500 0.500 0.000 25.4 1.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.694
