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

####################################################################### 
# 
# 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_sree_anhcbcf_auto
_database_code_depnum_ccdc_archive 'CCDC 2180180'
loop_
_audit_author_name
_audit_author_address
'Arpan Das'
;Senior Research Fellow, Department of Chemical Sciences, IISER Kolkata
India
;
_audit_update_record             
;
2022-06-19 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_audit_creation_date             2022-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H53 B Cl F15 N2 O2'
_chemical_formula_sum            'C66 H53 B Cl F15 N2 O2'
_chemical_formula_weight         1237.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N B F O Cl'
_chemical_oxdiff_usercomment     '100 K'
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'
Cl Cl 0.3639 0.7018 '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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.88130(10)
_cell_length_b                   15.85180(10)
_cell_length_c                   26.0785(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1380(10)
_cell_angle_gamma                90
_cell_volume                     7317.53(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41423
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0640
_cell_measurement_theta_min      2.8190
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            79533
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  26.00   0.50    0.75    --  -41.33  65.00-150.00  182
  2  ω   -109.00 -18.00   0.50    0.75    --  -41.33 -65.00  73.00  182
  3  ω    -26.00  65.00   0.50    0.75    --   41.33 -65.00  73.00  182
  4  ω     18.00 109.00   0.50    0.75    --   41.33  65.00-150.00  182
  5  ω    -78.00 -15.00   0.50    3.50    --  -82.50  65.00-150.00  126
  6  ω     29.00  78.00   0.50    3.50    --   96.67 -65.00  73.00   98
  7  ω     73.00 164.00   0.50    3.50    --   96.67  65.00-150.00  182
  8  ω    -37.00  27.00   0.50    0.75    --  -41.33  32.00   0.00  128
  9  ω   -109.00 -28.00   0.50    0.75    --  -41.33 -32.00 -90.00  162
 10  ω    -34.00  24.00   0.50    0.75    --   41.33 -11.00 120.00  116
 11  ω     22.00 113.00   0.50    0.75    --   41.33  21.00 -30.00  182
 12  ω     15.00 110.00   0.50    0.75    --   41.33  77.00-180.00  190
 13  ω     41.00 100.00   0.50    0.75    --   41.33-138.00   0.00  118
 14  ω     18.00  80.00   0.50    0.75    --   41.33-104.00 -30.00  124
 15  ω   -157.00 -83.00   0.50    3.50    --  -82.50 -96.00 150.00  148
 16  ω   -150.00 -59.00   0.50    3.50    --  -82.50 -65.00  73.00  182
 17  ω     73.00 165.00   0.50    3.50    --   96.67  68.00-180.00  184
 18  ω     29.00  68.00   0.50    3.50    --   96.67 -59.00   0.00   78
 19  ω     27.00 127.00   0.50    3.50    --   96.67 -87.00  60.00  200
 20  ω     30.00  57.00   0.50    3.50    --   96.67 -50.00 120.00   54
 21  ω    105.00 170.00   0.50    3.50    --   96.67  96.00 -60.00  130
 22  ω     83.00 164.00   0.50    3.50    --   96.67  33.00 -60.00  162
 23  ω     30.00  57.00   0.50    3.50    --   96.67 -50.00 -30.00   54
 24  ω     99.00 164.00   0.50    3.50    --   96.67 117.00-120.00  130
 25  ω     30.00  57.00   0.50    3.50    --   96.67 -50.00 150.00   54
 26  ω     99.00 164.00   0.50    3.50    --   96.67 117.00 -90.00  130
 27  ω     22.00 106.00   0.50    3.50    --   96.67 -96.00 -90.00  168
 28  ω     29.00  68.00   0.50    3.50    --   96.67 -59.00 -90.00   78
 29  ω     30.00  57.00   0.50    3.50    --   96.67 -50.00  30.00   54
 30  ω     30.00  57.00   0.50    3.50    --   96.67 -50.00 -60.00   54
 31  ω     83.00 164.00   0.50    3.50    --   96.67  33.00 -30.00  162
 32  ω     30.00 109.00   0.50    3.50    --   96.67-117.00 120.00  158
 33  ω    105.00 170.00   0.50    3.50    --   96.67  96.00  90.00  130
 34  ω     44.00 127.00   0.50    3.50    --   96.67-145.00 -60.00  166
 35  ω   -110.00 -14.00   0.50    0.75    --  -41.33 -77.00  30.00  192
 36  ω   -110.00 -14.00   0.50    0.75    --  -41.33 -77.00-120.00  192
 37  ω    -61.00  26.00   0.50    0.75    --  -41.33  54.00  90.00  174
 38  ω   -110.00 -14.00   0.50    0.75    --  -41.33 -77.00-180.00  192
 39  ω   -110.00 -14.00   0.50    0.75    --  -41.33 -77.00 -60.00  192
 40  ω    -37.00  27.00   0.50    0.75    --  -41.33  32.00 -60.00  128
 41  ω     15.00 110.00   0.50    0.75    --   41.33  77.00  60.00  190
 42  ω     15.00 110.00   0.50    0.75    --   41.33  77.00 120.00  190
 43  ω    -30.00  28.00   0.50    0.75    --   41.33 -21.00 -30.00  116
 44  ω     28.00 109.00   0.50    0.75    --   41.33  32.00-180.00  162
 45  ω     15.00 110.00   0.50    0.75    --   41.33  77.00   0.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0369809000
_diffrn_orient_matrix_UB_12      -0.0572739000
_diffrn_orient_matrix_UB_13      0.0369828000
_diffrn_orient_matrix_UB_21      -0.0762639000
_diffrn_orient_matrix_UB_22      0.0445863000
_diffrn_orient_matrix_UB_23      -0.0161825000
_diffrn_orient_matrix_UB_31      -0.0198066000
_diffrn_orient_matrix_UB_32      -0.0646475000
_diffrn_orient_matrix_UB_33      -0.0439327000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11756
_reflns_number_total             13311
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.032
_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)+(0.0601P)²+6.0617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C19(H19), C22(H22), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_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
Cl1 Cl 0.50208(3) 0.74160(3) 0.66912(2) 0.04205(14) Uani 1 1 d . . . . .
F1 F 0.41196(7) 0.13096(7) 0.53272(4) 0.0353(3) Uani 1 1 d . . . . .
F2 F 0.38025(8) 0.21731(9) 0.44448(5) 0.0458(3) Uani 1 1 d . . . . .
F3 F 0.30151(8) 0.36414(10) 0.44194(5) 0.0558(4) Uani 1 1 d . . . . .
F4 F 0.25549(8) 0.42339(9) 0.53034(6) 0.0538(4) Uani 1 1 d . . . . .
F5 F 0.28645(7) 0.33933(8) 0.61902(5) 0.0419(3) Uani 1 1 d . . . . .
F6 F 0.25916(7) 0.08773(8) 0.54404(4) 0.0405(3) Uani 1 1 d . . . . .
F7 F 0.21999(8) -0.07278(8) 0.53851(5) 0.0486(4) Uani 1 1 d . . . . .
F8 F 0.27933(9) -0.18413(8) 0.61216(6) 0.0562(4) Uani 1 1 d . . . . .
F9 F 0.37690(8) -0.12770(8) 0.69548(5) 0.0520(4) Uani 1 1 d . . . . .
F10 F 0.41766(7) 0.03258(7) 0.70258(4) 0.0361(3) Uani 1 1 d . . . . .
F11 F 0.42918(7) 0.20786(9) 0.74786(5) 0.0445(3) Uani 1 1 d . . . . .
F12 F 0.34420(10) 0.22005(12) 0.82262(5) 0.0682(5) Uani 1 1 d . . . . .
F13 F 0.18979(10) 0.21089(11) 0.80112(6) 0.0673(5) Uani 1 1 d . . . . .
F14 F 0.12299(8) 0.19439(11) 0.70188(7) 0.0623(4) Uani 1 1 d . . . . .
F15 F 0.20675(7) 0.18287(9) 0.62551(5) 0.0431(3) Uani 1 1 d . . . . .
O1 O 0.53819(8) 0.37577(8) 0.64568(5) 0.0304(3) Uani 1 1 d . . . . .
O2 O 0.45167(7) 0.16843(8) 0.64942(5) 0.0276(3) Uani 1 1 d . . . . .
N1 N 0.67195(9) 0.24591(10) 0.60384(6) 0.0243(3) Uani 1 1 d . . . . .
N2 N 0.75968(9) 0.30785(10) 0.65681(6) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.64958(11) 0.24146(11) 0.65300(7) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.70534(10) 0.27961(11) 0.68636(7) 0.0248(4) Uani 1 1 d . . . . .
C3 C 0.73859(10) 0.28741(11) 0.60648(7) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.58013(10) 0.19688(12) 0.66383(7) 0.0264(4) Uani 1 1 d . . . . .
H4A H 0.580734 0.196177 0.701850 0.032 Uiso 1 1 calc R U . . .
H4B H 0.583700 0.137544 0.652590 0.032 Uiso 1 1 calc R U . . .
C5 C 0.50272(11) 0.23125(11) 0.63916(7) 0.0255(4) Uani 1 1 d . . . . .
H5 H 0.501983 0.236085 0.600856 0.031 Uiso 1 1 calc R U . . .
C6 C 0.48412(11) 0.31698(12) 0.66079(8) 0.0286(4) Uani 1 1 d . . . . .
H6A H 0.432157 0.334265 0.646439 0.034 Uiso 1 1 calc R U . . .
H6B H 0.487956 0.314471 0.699005 0.034 Uiso 1 1 calc R U . . .
C7 C 0.52502(11) 0.46035(12) 0.65198(7) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.46717(12) 0.49246(13) 0.67615(8) 0.0354(5) Uani 1 1 d . . . . .
H8 H 0.432736 0.455460 0.689381 0.042 Uiso 1 1 calc R U . . .
C9 C 0.45969(13) 0.57993(14) 0.68098(9) 0.0380(5) Uani 1 1 d . . . . .
H9 H 0.420359 0.602748 0.697701 0.046 Uiso 1 1 calc R U . . .
C10 C 0.50980(12) 0.63249(13) 0.66130(8) 0.0339(5) Uani 1 1 d . . . . .
C11 C 0.56676(12) 0.60130(13) 0.63637(8) 0.0336(5) Uani 1 1 d . . . . .
H11 H 0.600311 0.638641 0.622508 0.040 Uiso 1 1 calc R U . . .
C12 C 0.57465(12) 0.51464(12) 0.63171(8) 0.0321(4) Uani 1 1 d . . . . .
H12 H 0.613905 0.492356 0.614691 0.039 Uiso 1 1 calc R U . . .
C13 C 0.63245(10) 0.20683(12) 0.55697(7) 0.0254(4) Uani 1 1 d . . . . .
C14 C 0.59634(11) 0.25932(13) 0.51753(7) 0.0285(4) Uani 1 1 d . . . . .
C15 C 0.56299(12) 0.21978(14) 0.47223(8) 0.0335(4) Uani 1 1 d . . . . .
H15 H 0.538648 0.253108 0.444497 0.040 Uiso 1 1 calc R U . . .
C16 C 0.56463(12) 0.13301(14) 0.46684(8) 0.0359(5) Uani 1 1 d . . . . .
H16 H 0.541368 0.107452 0.435666 0.043 Uiso 1 1 calc R U . . .
C17 C 0.59999(12) 0.08330(13) 0.50668(8) 0.0331(4) Uani 1 1 d . . . . .
H17 H 0.600178 0.023774 0.502474 0.040 Uiso 1 1 calc R U . . .
C18 C 0.63539(11) 0.11848(12) 0.55288(7) 0.0278(4) Uani 1 1 d . . . . .
C19 C 0.59110(12) 0.35461(13) 0.52222(8) 0.0328(4) Uani 1 1 d . . . . .
H19 H 0.618672 0.371522 0.556746 0.039 Uiso 1 1 calc R U . . .
C20 C 0.50833(12) 0.38251(13) 0.51967(8) 0.0364(5) Uani 1 1 d . . . . .
H20A H 0.481334 0.371314 0.484953 0.055 Uiso 1 1 calc R U . . .
H20B H 0.506422 0.443012 0.527093 0.055 Uiso 1 1 calc R U . . .
H20C H 0.484476 0.350985 0.545329 0.055 Uiso 1 1 calc R U . . .
C21 C 0.62761(13) 0.40047(15) 0.48016(9) 0.0430(5) Uani 1 1 d . . . . .
H21A H 0.679584 0.380475 0.480764 0.065 Uiso 1 1 calc R U . . .
H21B H 0.627950 0.461344 0.486757 0.065 Uiso 1 1 calc R U . . .
H21C H 0.598576 0.388852 0.446135 0.065 Uiso 1 1 calc R U . . .
C22 C 0.67523(11) 0.06081(12) 0.59499(8) 0.0300(4) Uani 1 1 d . . . . .
H22 H 0.688511 0.095233 0.627122 0.036 Uiso 1 1 calc R U . . .
C23 C 0.62319(14) -0.01100(13) 0.60739(9) 0.0392(5) Uani 1 1 d . . . . .
H23A H 0.575177 0.012547 0.614783 0.059 Uiso 1 1 calc R U . . .
H23B H 0.647399 -0.042258 0.637693 0.059 Uiso 1 1 calc R U . . .
H23C H 0.613731 -0.049195 0.577629 0.059 Uiso 1 1 calc R U . . .
C24 C 0.74863(13) 0.02501(14) 0.57986(9) 0.0388(5) Uani 1 1 d . . . . .
H24A H 0.736960 -0.010295 0.548911 0.058 Uiso 1 1 calc R U . . .
H24B H 0.774220 -0.009097 0.608435 0.058 Uiso 1 1 calc R U . . .
H24C H 0.781664 0.071507 0.572555 0.058 Uiso 1 1 calc R U . . .
C25 C 0.77938(11) 0.30922(12) 0.56354(7) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.78691(11) 0.25220(13) 0.52368(8) 0.0322(4) Uani 1 1 d . . . . .
H26 H 0.764786 0.197742 0.523914 0.039 Uiso 1 1 calc R U . . .
C27 C 0.82635(13) 0.27481(15) 0.48402(8) 0.0386(5) Uani 1 1 d . . . . .
H27 H 0.831878 0.235536 0.457301 0.046 Uiso 1 1 calc R U . . .
C28 C 0.85791(14) 0.35435(16) 0.48294(9) 0.0442(5) Uani 1 1 d . . . . .
H28 H 0.884721 0.369652 0.455393 0.053 Uiso 1 1 calc R U . . .
C29 C 0.85049(14) 0.41159(16) 0.52188(9) 0.0450(6) Uani 1 1 d . . . . .
H29 H 0.872215 0.466185 0.521079 0.054 Uiso 1 1 calc R U . . .
C30 C 0.81142(12) 0.38941(14) 0.56202(8) 0.0349(5) Uani 1 1 d . . . . .
H30 H 0.806360 0.428929 0.588703 0.042 Uiso 1 1 calc R U . . .
C31 C 0.83355(11) 0.34233(12) 0.67803(7) 0.0258(4) Uani 1 1 d . . . . .
C32 C 0.83700(11) 0.42354(12) 0.69954(7) 0.0290(4) Uani 1 1 d . . . . .
C33 C 0.90810(12) 0.45192(13) 0.72173(8) 0.0350(5) Uani 1 1 d . . . . .
H33 H 0.912846 0.506339 0.737105 0.042 Uiso 1 1 calc R U . . .
C34 C 0.97159(12) 0.40267(15) 0.72182(9) 0.0409(5) Uani 1 1 d . . . . .
H34 H 1.019484 0.423488 0.736966 0.049 Uiso 1 1 calc R U . . .
C35 C 0.96591(12) 0.32305(14) 0.69996(8) 0.0362(5) Uani 1 1 d . . . . .
H35 H 1.010275 0.290019 0.700131 0.043 Uiso 1 1 calc R U . . .
C36 C 0.89676(11) 0.29023(13) 0.67773(7) 0.0287(4) Uani 1 1 d . . . . .
C37 C 0.89433(12) 0.20099(13) 0.65589(8) 0.0337(4) Uani 1 1 d . . . . .
H37 H 0.840879 0.188158 0.641046 0.040 Uiso 1 1 calc R U . . .
C38 C 0.91934(14) 0.13609(14) 0.69846(9) 0.0413(5) Uani 1 1 d . . . . .
H38A H 0.971829 0.147135 0.713432 0.062 Uiso 1 1 calc R U . . .
H38B H 0.915388 0.079220 0.683585 0.062 Uiso 1 1 calc R U . . .
H38C H 0.886776 0.140427 0.725579 0.062 Uiso 1 1 calc R U . . .
C39 C 0.94289(13) 0.19359(16) 0.61230(9) 0.0437(5) Uani 1 1 d . . . . .
H39A H 0.927952 0.237250 0.586253 0.066 Uiso 1 1 calc R U . . .
H39B H 0.935612 0.137796 0.596173 0.066 Uiso 1 1 calc R U . . .
H39C H 0.996206 0.200972 0.626541 0.066 Uiso 1 1 calc R U . . .
C40 C 0.76951(12) 0.48151(12) 0.69986(8) 0.0333(4) Uani 1 1 d . . . . .
H40 H 0.723245 0.450374 0.684148 0.040 Uiso 1 1 calc R U . . .
C41 C 0.75864(14) 0.50789(15) 0.75475(9) 0.0431(5) Uani 1 1 d . . . . .
H41A H 0.756971 0.457518 0.776343 0.065 Uiso 1 1 calc R U . . .
H41B H 0.711158 0.539165 0.753573 0.065 Uiso 1 1 calc R U . . .
H41C H 0.800841 0.543876 0.769483 0.065 Uiso 1 1 calc R U . . .
C42 C 0.77750(15) 0.56052(14) 0.66705(9) 0.0436(5) Uani 1 1 d . . . . .
H42A H 0.822727 0.591902 0.681719 0.065 Uiso 1 1 calc R U . . .
H42B H 0.732836 0.596362 0.667023 0.065 Uiso 1 1 calc R U . . .
H42C H 0.782022 0.543734 0.631451 0.065 Uiso 1 1 calc R U . . .
C43 C 0.71097(11) 0.29146(12) 0.74297(7) 0.0271(4) Uani 1 1 d . . . . .
C44 C 0.77740(12) 0.27149(12) 0.77622(7) 0.0284(4) Uani 1 1 d . . . . .
H44 H 0.819998 0.250036 0.762445 0.034 Uiso 1 1 calc R U . . .
C45 C 0.78075(13) 0.28313(13) 0.82924(8) 0.0335(5) Uani 1 1 d . . . . .
H45 H 0.826038 0.270460 0.851609 0.040 Uiso 1 1 calc R U . . .
C46 C 0.71901(14) 0.31288(14) 0.84964(8) 0.0381(5) Uani 1 1 d . . . . .
H46 H 0.721489 0.319285 0.886061 0.046 Uiso 1 1 calc R U . . .
C47 C 0.65336(13) 0.33351(15) 0.81748(8) 0.0401(5) Uani 1 1 d . . . . .
H47 H 0.610873 0.354255 0.831692 0.048 Uiso 1 1 calc R U . . .
C48 C 0.64982(12) 0.32375(14) 0.76413(8) 0.0344(5) Uani 1 1 d . . . . .
H48 H 0.605144 0.339311 0.741959 0.041 Uiso 1 1 calc R U . . .
C49 C 0.32253(11) 0.19545(12) 0.68177(8) 0.0291(4) Uani 1 1 d . . . . .
C50 C 0.35349(12) 0.20510(13) 0.73329(8) 0.0346(5) Uani 1 1 d . . . . .
C51 C 0.31015(15) 0.21130(16) 0.77322(9) 0.0453(6) Uani 1 1 d . . . . .
C52 C 0.23254(15) 0.20722(16) 0.76285(10) 0.0478(6) Uani 1 1 d . . . . .
C53 C 0.19924(13) 0.19867(15) 0.71250(10) 0.0436(5) Uani 1 1 d . . . . .
C54 C 0.24360(12) 0.19314(13) 0.67409(8) 0.0345(5) Uani 1 1 d . . . . .
C55 C 0.34867(11) 0.22848(12) 0.58053(8) 0.0281(4) Uani 1 1 d . . . . .
C56 C 0.30995(12) 0.30417(13) 0.57662(8) 0.0327(4) Uani 1 1 d . . . . .
C57 C 0.29331(12) 0.35005(14) 0.53109(9) 0.0393(5) Uani 1 1 d . . . . .
C58 C 0.31626(12) 0.31996(15) 0.48656(8) 0.0396(5) Uani 1 1 d . . . . .
C59 C 0.35608(12) 0.24619(14) 0.48794(8) 0.0362(5) Uani 1 1 d . . . . .
C60 C 0.37161(11) 0.20301(13) 0.53444(8) 0.0304(4) Uani 1 1 d . . . . .
C61 C 0.34383(11) 0.06993(12) 0.62280(7) 0.0261(4) Uani 1 1 d . . . . .
C62 C 0.29236(12) 0.03752(12) 0.58274(7) 0.0301(4) Uani 1 1 d . . . . .
C63 C 0.27040(13) -0.04608(13) 0.57869(8) 0.0350(5) Uani 1 1 d . . . . .
C64 C 0.30011(14) -0.10274(13) 0.61569(8) 0.0381(5) Uani 1 1 d . . . . .
C65 C 0.35021(12) -0.07442(13) 0.65722(8) 0.0353(5) Uani 1 1 d . . . . .
C66 C 0.37054(11) 0.00945(12) 0.65953(7) 0.0290(4) Uani 1 1 d . . . . .
B1 B 0.36990(12) 0.17031(14) 0.63323(8) 0.0265(4) 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
Cl1 C10 1.749(2) . ?
F1 C60 1.355(2) . ?
F2 C59 1.349(3) . ?
F3 C58 1.352(2) . ?
F4 C57 1.344(3) . ?
F5 C56 1.357(2) . ?
F6 C62 1.355(2) . ?
F7 C63 1.350(2) . ?
F8 C64 1.342(2) . ?
F9 C65 1.342(2) . ?
F10 C66 1.355(2) . ?
F11 C50 1.354(2) . ?
F12 C51 1.352(3) . ?
F13 C52 1.341(3) . ?
F14 C53 1.354(3) . ?
F15 C54 1.353(2) . ?
O1 C6 1.438(2) . ?
O1 C7 1.375(2) . ?
O2 C5 1.402(2) . ?
O2 B1 1.464(2) . ?
N1 C1 1.398(2) . ?
N1 C3 1.354(2) . ?
N1 C13 1.460(2) . ?
N2 C2 1.397(2) . ?
N2 C3 1.353(2) . ?
N2 C31 1.464(2) . ?
C1 C2 1.368(3) . ?
C1 C4 1.490(3) . ?
C2 C43 1.477(3) . ?
C3 C25 1.462(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.541(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.382(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(3) . ?
C13 C18 1.406(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.519(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(3) . ?
C18 C22 1.526(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(3) . ?
C19 C21 1.536(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.534(3) . ?
C22 C24 1.532(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(3) . ?
C25 C30 1.397(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.395(3) . ?
C32 C40 1.518(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 C37 1.523(3) . ?
C37 H37 1.0000 . ?
C37 C38 1.533(3) . ?
C37 C39 1.529(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.530(3) . ?
C40 C42 1.535(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.404(3) . ?
C43 C48 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(3) . ?
C49 C54 1.398(3) . ?
C49 B1 1.668(3) . ?
C50 C51 1.387(3) . ?
C51 C52 1.377(4) . ?
C52 C53 1.370(4) . ?
C53 C54 1.366(3) . ?
C55 C56 1.382(3) . ?
C55 C60 1.384(3) . ?
C55 B1 1.654(3) . ?
C56 C57 1.388(3) . ?
C57 C58 1.371(3) . ?
C58 C59 1.367(3) . ?
C59 C60 1.386(3) . ?
C61 C62 1.389(3) . ?
C61 C66 1.391(3) . ?
C61 B1 1.670(3) . ?
C62 C63 1.382(3) . ?
C63 C64 1.369(3) . ?
C64 C65 1.379(3) . ?
C65 C66 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
C7 O1 C6 117.77(15) . . ?
C5 O2 B1 125.53(14) . . ?
C1 N1 C13 125.38(15) . . ?
C3 N1 C1 110.00(15) . . ?
C3 N1 C13 124.50(15) . . ?
C2 N2 C31 124.89(15) . . ?
C3 N2 C2 109.78(15) . . ?
C3 N2 C31 124.69(16) . . ?
N1 C1 C4 123.52(16) . . ?
C2 C1 N1 106.47(16) . . ?
C2 C1 C4 129.87(17) . . ?
N2 C2 C43 123.81(16) . . ?
C1 C2 N2 106.99(16) . . ?
C1 C2 C43 129.21(18) . . ?
N1 C3 C25 127.36(16) . . ?
N2 C3 N1 106.74(16) . . ?
N2 C3 C25 125.86(16) . . ?
C1 C4 H4A 107.7 . . ?
C1 C4 H4B 107.7 . . ?
C1 C4 C5 118.46(15) . . ?
H4A C4 H4B 107.1 . . ?
C5 C4 H4A 107.7 . . ?
C5 C4 H4B 107.7 . . ?
O2 C5 C4 103.87(14) . . ?
O2 C5 H5 109.2 . . ?
O2 C5 C6 112.34(15) . . ?
C4 C5 H5 109.2 . . ?
C6 C5 C4 112.97(15) . . ?
C6 C5 H5 109.2 . . ?
O1 C6 C5 106.60(15) . . ?
O1 C6 H6A 110.4 . . ?
O1 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
O1 C7 C8 124.44(19) . . ?
O1 C7 C12 115.33(18) . . ?
C8 C7 C12 120.23(18) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(2) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 Cl1 119.30(17) . . ?
C9 C10 C11 121.59(19) . . ?
C11 C10 Cl1 119.11(17) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 N1 118.59(17) . . ?
C18 C13 N1 117.85(16) . . ?
C18 C13 C14 123.49(17) . . ?
C13 C14 C19 123.80(17) . . ?
C15 C14 C13 116.77(18) . . ?
C15 C14 C19 119.42(17) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.35(19) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.27(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.60(19) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C22 124.11(17) . . ?
C17 C18 C13 116.50(18) . . ?
C17 C18 C22 119.38(18) . . ?
C14 C19 H19 108.1 . . ?
C14 C19 C20 110.64(17) . . ?
C14 C19 C21 112.06(18) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 109.68(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.9 . . ?
C18 C22 C23 111.17(17) . . ?
C18 C22 C24 111.49(17) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 110.30(17) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C3 121.85(18) . . ?
C30 C25 C3 119.21(18) . . ?
C30 C25 C26 118.95(19) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 N2 118.72(17) . . ?
C36 C31 N2 117.60(16) . . ?
C36 C31 C32 123.62(17) . . ?
C31 C32 C40 124.62(17) . . ?
C33 C32 C31 116.62(19) . . ?
C33 C32 C40 118.76(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(2) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C37 124.70(17) . . ?
C35 C36 C31 116.60(18) . . ?
C35 C36 C37 118.69(18) . . ?
C36 C37 H37 108.0 . . ?
C36 C37 C38 111.26(17) . . ?
C36 C37 C39 111.09(18) . . ?
C38 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C39 C37 C38 110.41(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 H40 108.1 . . ?
C32 C40 C41 112.16(17) . . ?
C32 C40 C42 110.73(19) . . ?
C41 C40 H40 108.1 . . ?
C41 C40 C42 109.44(18) . . ?
C42 C40 H40 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C2 121.36(18) . . ?
C48 C43 C2 119.82(17) . . ?
C48 C43 C44 118.81(18) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.48(19) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.40(19) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.7(2) . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 120.7(2) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C50 C49 C54 113.46(19) . . ?
C50 C49 B1 125.83(18) . . ?
C54 C49 B1 119.74(17) . . ?
F11 C50 C49 121.43(19) . . ?
F11 C50 C51 115.46(19) . . ?
C51 C50 C49 123.1(2) . . ?
F12 C51 C50 119.9(2) . . ?
F12 C51 C52 119.8(2) . . ?
C52 C51 C50 120.3(2) . . ?
F13 C52 C51 121.1(2) . . ?
F13 C52 C53 120.1(2) . . ?
C53 C52 C51 118.8(2) . . ?
F14 C53 C52 119.3(2) . . ?
F14 C53 C54 121.3(2) . . ?
C54 C53 C52 119.4(2) . . ?
F15 C54 C49 119.05(19) . . ?
F15 C54 C53 115.99(19) . . ?
C53 C54 C49 124.9(2) . . ?
C56 C55 C60 113.35(18) . . ?
C56 C55 B1 126.80(18) . . ?
C60 C55 B1 119.85(17) . . ?
F5 C56 C55 120.42(18) . . ?
F5 C56 C57 115.35(19) . . ?
C55 C56 C57 124.2(2) . . ?
F4 C57 C56 120.8(2) . . ?
F4 C57 C58 119.94(19) . . ?
C58 C57 C56 119.3(2) . . ?
F3 C58 C57 120.2(2) . . ?
F3 C58 C59 120.2(2) . . ?
C59 C58 C57 119.52(19) . . ?
F2 C59 C58 119.74(19) . . ?
F2 C59 C60 121.3(2) . . ?
C58 C59 C60 119.0(2) . . ?
F1 C60 C55 119.95(17) . . ?
F1 C60 C59 115.40(18) . . ?
C55 C60 C59 124.6(2) . . ?
C62 C61 C66 112.91(17) . . ?
C62 C61 B1 127.94(17) . . ?
C66 C61 B1 118.94(16) . . ?
F6 C62 C61 121.12(17) . . ?
F6 C62 C63 114.63(17) . . ?
C63 C62 C61 124.25(18) . . ?
F7 C63 C62 120.75(18) . . ?
F7 C63 C64 119.42(18) . . ?
C64 C63 C62 119.84(18) . . ?
F8 C64 C63 120.41(19) . . ?
F8 C64 C65 120.63(19) . . ?
C63 C64 C65 118.94(19) . . ?
F9 C65 C64 120.14(18) . . ?
F9 C65 C66 120.73(18) . . ?
C66 C65 C64 119.11(19) . . ?
F10 C66 C61 119.77(17) . . ?
F10 C66 C65 115.25(17) . . ?
C65 C66 C61 124.92(18) . . ?
O2 B1 C49 112.32(16) . . ?
O2 B1 C55 110.71(16) . . ?
O2 B1 C61 105.78(15) . . ?
C49 B1 C61 101.02(15) . . ?
C55 B1 C49 114.58(16) . . ?
C55 B1 C61 111.72(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
Cl1 C10 C11 C12 177.76(16) . . . . ?
F2 C59 C60 F1 -0.1(3) . . . . ?
F2 C59 C60 C55 -179.86(18) . . . . ?
F3 C58 C59 F2 -0.4(3) . . . . ?
F3 C58 C59 C60 178.81(19) . . . . ?
F4 C57 C58 F3 0.5(3) . . . . ?
F4 C57 C58 C59 178.6(2) . . . . ?
F5 C56 C57 F4 -0.9(3) . . . . ?
F5 C56 C57 C58 178.76(19) . . . . ?
F6 C62 C63 F7 0.3(3) . . . . ?
F6 C62 C63 C64 -179.8(2) . . . . ?
F7 C63 C64 F8 -0.1(4) . . . . ?
F7 C63 C64 C65 -178.5(2) . . . . ?
F8 C64 C65 F9 -2.1(4) . . . . ?
F8 C64 C65 C66 179.8(2) . . . . ?
F9 C65 C66 F10 -0.5(3) . . . . ?
F9 C65 C66 C61 -177.6(2) . . . . ?
F11 C50 C51 F12 0.5(3) . . . . ?
F11 C50 C51 C52 -178.5(2) . . . . ?
F12 C51 C52 F13 -0.7(4) . . . . ?
F12 C51 C52 C53 179.8(2) . . . . ?
F13 C52 C53 F14 0.3(4) . . . . ?
F13 C52 C53 C54 -178.5(2) . . . . ?
F14 C53 C54 F15 -0.3(3) . . . . ?
F14 C53 C54 C49 -178.8(2) . . . . ?
O1 C7 C8 C9 179.17(19) . . . . ?
O1 C7 C12 C11 -179.46(18) . . . . ?
O2 C5 C6 O1 -177.47(14) . . . . ?
N1 C1 C2 N2 1.1(2) . . . . ?
N1 C1 C2 C43 -179.14(18) . . . . ?
N1 C1 C4 C5 -65.2(2) . . . . ?
N1 C3 C25 C26 -42.8(3) . . . . ?
N1 C3 C25 C30 136.8(2) . . . . ?
N1 C13 C14 C15 176.44(17) . . . . ?
N1 C13 C14 C19 -4.5(3) . . . . ?
N1 C13 C18 C17 -177.21(17) . . . . ?
N1 C13 C18 C22 1.9(3) . . . . ?
N2 C2 C43 C44 -48.5(3) . . . . ?
N2 C2 C43 C48 130.9(2) . . . . ?
N2 C3 C25 C26 139.6(2) . . . . ?
N2 C3 C25 C30 -40.8(3) . . . . ?
N2 C31 C32 C33 176.70(17) . . . . ?
N2 C31 C32 C40 -3.7(3) . . . . ?
N2 C31 C36 C35 -177.49(17) . . . . ?
N2 C31 C36 C37 1.3(3) . . . . ?
C1 N1 C3 N2 1.3(2) . . . . ?
C1 N1 C3 C25 -176.72(18) . . . . ?
C1 N1 C13 C14 111.5(2) . . . . ?
C1 N1 C13 C18 -71.2(2) . . . . ?
C1 C2 C43 C44 131.8(2) . . . . ?
C1 C2 C43 C48 -48.8(3) . . . . ?
C1 C4 C5 O2 170.30(16) . . . . ?
C1 C4 C5 C6 -67.7(2) . . . . ?
C2 N2 C3 N1 -0.6(2) . . . . ?
C2 N2 C3 C25 177.46(17) . . . . ?
C2 N2 C31 C32 -73.3(2) . . . . ?
C2 N2 C31 C36 103.9(2) . . . . ?
C2 C1 C4 C5 119.7(2) . . . . ?
C2 C43 C44 C45 -179.81(18) . . . . ?
C2 C43 C48 C47 178.47(19) . . . . ?
C3 N1 C1 C2 -1.5(2) . . . . ?
C3 N1 C1 C4 -177.53(17) . . . . ?
C3 N1 C13 C14 -73.0(2) . . . . ?
C3 N1 C13 C18 104.4(2) . . . . ?
C3 N2 C2 C1 -0.4(2) . . . . ?
C3 N2 C2 C43 179.86(17) . . . . ?
C3 N2 C31 C32 116.8(2) . . . . ?
C3 N2 C31 C36 -66.0(2) . . . . ?
C3 C25 C26 C27 -179.46(19) . . . . ?
C3 C25 C30 C29 179.8(2) . . . . ?
C4 C1 C2 N2 176.80(18) . . . . ?
C4 C1 C2 C43 -3.4(3) . . . . ?
C4 C5 C6 O1 65.42(19) . . . . ?
C5 O2 B1 C49 -103.0(2) . . . . ?
C5 O2 B1 C55 26.5(2) . . . . ?
C5 O2 B1 C61 147.73(16) . . . . ?
C6 O1 C7 C8 6.2(3) . . . . ?
C6 O1 C7 C12 -173.46(16) . . . . ?
C7 O1 C6 C5 167.97(15) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C8 C9 C10 Cl1 -178.08(17) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C13 N1 C1 C2 174.62(16) . . . . ?
C13 N1 C1 C4 -1.4(3) . . . . ?
C13 N1 C3 N2 -174.88(16) . . . . ?
C13 N1 C3 C25 7.1(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C13 C14 C19 C20 -116.4(2) . . . . ?
C13 C14 C19 C21 120.9(2) . . . . ?
C13 C18 C22 C23 129.4(2) . . . . ?
C13 C18 C22 C24 -107.0(2) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C13 C18 C22 179.13(18) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C14 C19 C20 62.7(2) . . . . ?
C15 C14 C19 C21 -60.1(2) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C13 0.7(3) . . . . ?
C16 C17 C18 C22 -178.48(19) . . . . ?
C17 C18 C22 C23 -51.5(2) . . . . ?
C17 C18 C22 C24 72.1(2) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
C18 C13 C14 C19 178.29(19) . . . . ?
C19 C14 C15 C16 -178.2(2) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C25 C30 C29 -0.5(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 0.0(4) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C31 N2 C2 C1 -171.54(16) . . . . ?
C31 N2 C2 C43 8.7(3) . . . . ?
C31 N2 C3 N1 170.65(16) . . . . ?
C31 N2 C3 C25 -11.3(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C31 C32 C40 C41 122.2(2) . . . . ?
C31 C32 C40 C42 -115.2(2) . . . . ?
C31 C36 C37 C38 -116.2(2) . . . . ?
C31 C36 C37 C39 120.4(2) . . . . ?
C32 C31 C36 C35 -0.5(3) . . . . ?
C32 C31 C36 C37 178.35(19) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C32 C40 C41 -58.1(3) . . . . ?
C33 C32 C40 C42 64.5(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
C34 C35 C36 C31 0.8(3) . . . . ?
C34 C35 C36 C37 -178.1(2) . . . . ?
C35 C36 C37 C38 62.6(3) . . . . ?
C35 C36 C37 C39 -60.8(2) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
C36 C31 C32 C40 179.34(19) . . . . ?
C40 C32 C33 C34 -178.9(2) . . . . ?
C43 C44 C45 C46 1.0(3) . . . . ?
C44 C43 C48 C47 -2.1(3) . . . . ?
C44 C45 C46 C47 -1.6(3) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C46 C47 C48 C43 1.6(3) . . . . ?
C48 C43 C44 C45 0.8(3) . . . . ?
C49 C50 C51 F12 179.5(2) . . . . ?
C49 C50 C51 C52 0.6(4) . . . . ?
C50 C49 C54 F15 -179.18(18) . . . . ?
C50 C49 C54 C53 -0.7(3) . . . . ?
C50 C49 B1 O2 -6.6(3) . . . . ?
C50 C49 B1 C55 -134.1(2) . . . . ?
C50 C49 B1 C61 105.7(2) . . . . ?
C50 C51 C52 F13 178.2(2) . . . . ?
C50 C51 C52 C53 -1.3(4) . . . . ?
C51 C52 C53 F14 179.8(2) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 F15 178.6(2) . . . . ?
C52 C53 C54 C49 0.0(4) . . . . ?
C54 C49 C50 F11 179.41(18) . . . . ?
C54 C49 C50 C51 0.4(3) . . . . ?
C54 C49 B1 O2 -174.60(17) . . . . ?
C54 C49 B1 C55 57.9(2) . . . . ?
C54 C49 B1 C61 -62.3(2) . . . . ?
C55 C56 C57 F4 -179.86(19) . . . . ?
C55 C56 C57 C58 -0.2(3) . . . . ?
C56 C55 C60 F1 178.28(17) . . . . ?
C56 C55 C60 C59 -2.0(3) . . . . ?
C56 C55 B1 O2 -113.4(2) . . . . ?
C56 C55 B1 C49 14.9(3) . . . . ?
C56 C55 B1 C61 129.0(2) . . . . ?
C56 C57 C58 F3 -179.15(19) . . . . ?
C56 C57 C58 C59 -1.0(3) . . . . ?
C57 C58 C59 F2 -178.52(19) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C58 C59 C60 F1 -179.35(18) . . . . ?
C58 C59 C60 C55 0.9(3) . . . . ?
C60 C55 C56 F5 -177.27(17) . . . . ?
C60 C55 C56 C57 1.6(3) . . . . ?
C60 C55 B1 O2 65.4(2) . . . . ?
C60 C55 B1 C49 -166.36(17) . . . . ?
C60 C55 B1 C61 -52.2(2) . . . . ?
C61 C62 C63 F7 180.0(2) . . . . ?
C61 C62 C63 C64 -0.2(4) . . . . ?
C62 C61 C66 F10 -176.01(18) . . . . ?
C62 C61 C66 C65 0.9(3) . . . . ?
C62 C61 B1 O2 -138.7(2) . . . . ?
C62 C61 B1 C49 104.1(2) . . . . ?
C62 C61 B1 C55 -18.2(3) . . . . ?
C62 C63 C64 F8 -179.9(2) . . . . ?
C62 C63 C64 C65 1.7(4) . . . . ?
C63 C64 C65 F9 176.3(2) . . . . ?
C63 C64 C65 C66 -1.8(4) . . . . ?
C64 C65 C66 F10 177.6(2) . . . . ?
C64 C65 C66 C61 0.5(4) . . . . ?
C66 C61 C62 F6 178.54(18) . . . . ?
C66 C61 C62 C63 -1.1(3) . . . . ?
C66 C61 B1 O2 46.8(2) . . . . ?
C66 C61 B1 C49 -70.4(2) . . . . ?
C66 C61 B1 C55 167.38(17) . . . . ?
B1 O2 C5 C4 -179.10(16) . . . . ?
B1 O2 C5 C6 58.5(2) . . . . ?
B1 C49 C50 F11 10.8(3) . . . . ?
B1 C49 C50 C51 -168.2(2) . . . . ?
B1 C49 C54 F15 -9.8(3) . . . . ?
B1 C49 C54 C53 168.7(2) . . . . ?
B1 C55 C56 F5 1.5(3) . . . . ?
B1 C55 C56 C57 -179.6(2) . . . . ?
B1 C55 C60 F1 -0.6(3) . . . . ?
B1 C55 C60 C59 179.09(19) . . . . ?
B1 C61 C62 F6 3.8(3) . . . . ?
B1 C61 C62 C63 -175.8(2) . . . . ?
B1 C61 C66 F10 -0.8(3) . . . . ?
B1 C61 C66 C65 176.2(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 550 electrons were 
found in a volume of 2077Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.5[C4H8O] per Asymmetric Unit 
which account for 560 electrons 
per unit cell.
;
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 0.212 -0.476 0.712 2077.0 550.2 '14 THF'

_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.672
