# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_kpku20161017_bcf_cl_sq
_database_code_depnum_ccdc_archive 'CCDC 1995497'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H10 B F15 O2'
_chemical_formula_sum            'C24 H10 B F15 O2'
_chemical_formula_weight         626.13
_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'
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                   10.3019(6)
_cell_length_b                   11.4706(7)
_cell_length_c                   11.9410(7)
_cell_angle_alpha                92.148(2)
_cell_angle_beta                 103.691(2)
_cell_angle_gamma                107.901(2)
_cell_volume                     1295.29(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.582
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1258 before and 0.0945 after correction. The Ratio of minimum to maximum transmission is 0.9488. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6762
_reflns_number_total             7961
_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       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.5308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F6 F 0.08442(7) 0.73143(6) 0.17323(6) 0.02285(14) Uani 1 1 d . . . . .
F1 F 0.10249(7) 0.56028(6) 0.34055(6) 0.02178(14) Uani 1 1 d . . . . .
F10 F 0.56544(7) 0.90143(6) 0.17121(6) 0.02376(14) Uani 1 1 d . . . . .
F11 F 0.42691(8) 0.67422(7) 0.01632(6) 0.02406(15) Uani 1 1 d . . . . .
F9 F 0.51280(9) 1.09707(6) 0.08703(6) 0.02871(16) Uani 1 1 d . . . . .
F5 F 0.56007(8) 0.85279(8) 0.40813(7) 0.03040(17) Uani 1 1 d . . . . .
F2 F 0.09419(8) 0.62926(8) 0.55221(7) 0.03032(17) Uani 1 1 d . . . . .
F15 F 0.56366(9) 0.60468(8) 0.40916(7) 0.03224(18) Uani 1 1 d . . . . .
F8 F 0.24945(10) 1.11523(7) 0.04291(8) 0.03601(19) Uani 1 1 d . . . . .
F12 F 0.64883(9) 0.62172(7) -0.02221(8) 0.03317(18) Uani 1 1 d . . . . .
F7 F 0.03484(9) 0.92749(8) 0.08683(8) 0.03437(19) Uani 1 1 d . . . . .
O1 O 0.21824(8) 0.57029(7) 0.15698(6) 0.01596(14) Uani 1 1 d . . . . .
O2 O 0.27661(9) 0.43506(7) 0.26382(7) 0.01932(15) Uani 1 1 d . . . . .
F4 F 0.55403(9) 0.91386(10) 0.62399(8) 0.0437(2) Uani 1 1 d . . . . .
F14 F 0.78013(10) 0.54944(10) 0.36761(10) 0.0458(2) Uani 1 1 d . . . . .
F13 F 0.82456(9) 0.55320(9) 0.15108(10) 0.0431(2) Uani 1 1 d . . . . .
F3 F 0.31931(10) 0.80295(10) 0.69876(7) 0.0454(2) Uani 1 1 d . . . . .
C13 C 0.32624(11) 0.80250(9) 0.17300(9) 0.01600(18) Uani 1 1 d . . . . .
C14 C 0.19425(12) 0.81846(10) 0.15106(9) 0.01827(19) Uani 1 1 d . . . . .
C18 C 0.43129(12) 0.90135(10) 0.15106(9) 0.01815(19) Uani 1 1 d . . . . .
C7 C 0.33453(11) 0.70096(10) 0.36383(9) 0.01652(18) Uani 1 1 d . . . . .
C8 C 0.21836(11) 0.64800(10) 0.40664(9) 0.01752(19) Uani 1 1 d . . . . .
C1 C 0.19230(11) 0.45956(10) 0.17599(9) 0.01617(18) Uani 1 1 d . . . . .
C19 C 0.48676(11) 0.64865(10) 0.21599(10) 0.01827(19) Uani 1 1 d . . . . .
C20 C 0.51463(12) 0.64796(10) 0.10730(10) 0.0203(2) Uani 1 1 d . . . . .
C12 C 0.44388(12) 0.79223(11) 0.44179(10) 0.0222(2) Uani 1 1 d . . . . .
C6 C 0.06602(12) 0.36432(10) 0.09872(10) 0.0206(2) Uani 1 1 d . . . . .
H6A H 0.096649 0.300752 0.064340 0.025 Uiso 1 1 calc R . . . .
H6B H 0.022427 0.403537 0.034444 0.025 Uiso 1 1 calc R . . . .
C15 C 0.16579(13) 0.92048(11) 0.10715(10) 0.0228(2) Uani 1 1 d . . . . .
C24 C 0.58035(12) 0.61311(11) 0.30092(11) 0.0239(2) Uani 1 1 d . . . . .
C16 C 0.27369(14) 1.01484(10) 0.08483(10) 0.0242(2) Uani 1 1 d . . . . .
C9 C 0.21111(13) 0.68137(12) 0.51749(10) 0.0229(2) Uani 1 1 d . . . . .
C21 C 0.62763(13) 0.61909(11) 0.08479(12) 0.0249(2) Uani 1 1 d . . . . .
C17 C 0.40721(13) 1.00563(10) 0.10757(9) 0.0214(2) Uani 1 1 d . . . . .
C5 C -0.04592(13) 0.30118(11) 0.16276(11) 0.0243(2) Uani 1 1 d . . . . .
H5A H -0.056565 0.364731 0.215000 0.029 Uiso 1 1 calc R . . . .
H5B H -0.137983 0.262741 0.105001 0.029 Uiso 1 1 calc R . . . .
C2 C 0.25881(14) 0.30778(11) 0.29195(12) 0.0264(2) Uani 1 1 d . . . . .
H2A H 0.341819 0.308070 0.354122 0.032 Uiso 1 1 calc R . . . .
H2B H 0.255511 0.255906 0.222508 0.032 Uiso 1 1 calc R . . . .
C11 C 0.44243(14) 0.82629(13) 0.55356(10) 0.0283(3) Uani 1 1 d . . . . .
C22 C 0.71727(13) 0.58482(12) 0.17245(14) 0.0299(3) Uani 1 1 d . . . . .
C10 C 0.32455(14) 0.77006(14) 0.59156(10) 0.0289(3) Uani 1 1 d . . . . .
C23 C 0.69379(13) 0.58199(13) 0.28117(13) 0.0302(3) Uani 1 1 d . . . . .
C3 C 0.12619(16) 0.25143(12) 0.33119(12) 0.0317(3) Uani 1 1 d . . . . .
H3A H 0.116055 0.314380 0.384453 0.038 Uiso 1 1 calc R . . . .
H3B H 0.137657 0.182603 0.375798 0.038 Uiso 1 1 calc R . . . .
C4 C -0.00901(16) 0.20301(12) 0.23372(13) 0.0316(3) Uani 1 1 d . . . . .
H4A H -0.088176 0.162845 0.267587 0.038 Uiso 1 1 calc R . . . .
H4B H 0.000386 0.139128 0.181020 0.038 Uiso 1 1 calc R . . . .
B1 B 0.34768(12) 0.68062(10) 0.23140(10) 0.0154(2) 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
F6 C14 1.3468(13) . ?
F1 C8 1.3478(13) . ?
F10 C18 1.3452(13) . ?
F11 C20 1.3471(14) . ?
F9 C17 1.3370(13) . ?
F5 C12 1.3470(13) . ?
F2 C9 1.3387(13) . ?
F15 C24 1.3469(14) . ?
F8 C16 1.3415(13) . ?
F12 C21 1.3461(14) . ?
F7 C15 1.3411(14) . ?
O1 C1 1.2561(12) . ?
O1 B1 1.5770(14) . ?
O2 C1 1.2939(13) . ?
O2 C2 1.4762(13) . ?
F4 C11 1.3443(15) . ?
F14 C23 1.3396(16) . ?
F13 C22 1.3385(14) . ?
F3 C10 1.3389(13) . ?
C13 C14 1.3925(15) . ?
C13 C18 1.3884(15) . ?
C13 B1 1.6369(15) . ?
C14 C15 1.3837(15) . ?
C18 C17 1.3893(15) . ?
C7 C8 1.3887(15) . ?
C7 C12 1.3919(15) . ?
C7 B1 1.6330(15) . ?
C8 C9 1.3895(15) . ?
C1 C6 1.4899(15) . ?
C19 C20 1.3942(15) . ?
C19 C24 1.3907(15) . ?
C19 B1 1.6322(15) . ?
C20 C21 1.3840(15) . ?
C12 C11 1.3812(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.5442(16) . ?
C15 C16 1.3785(18) . ?
C24 C23 1.3890(17) . ?
C16 C17 1.3754(18) . ?
C9 C10 1.3767(18) . ?
C21 C22 1.378(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.5208(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5122(18) . ?
C11 C10 1.3777(19) . ?
C22 C23 1.376(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.520(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
C1 O1 B1 124.48(8) . . ?
C1 O2 C2 122.08(9) . . ?
C14 C13 B1 119.31(9) . . ?
C18 C13 C14 114.01(9) . . ?
C18 C13 B1 126.41(9) . . ?
F6 C14 C13 119.95(9) . . ?
F6 C14 C15 115.82(10) . . ?
C15 C14 C13 124.23(10) . . ?
F10 C18 C13 121.13(9) . . ?
F10 C18 C17 115.40(10) . . ?
C13 C18 C17 123.47(10) . . ?
C8 C7 C12 113.94(10) . . ?
C8 C7 B1 127.65(9) . . ?
C12 C7 B1 117.93(9) . . ?
F1 C8 C7 121.05(9) . . ?
F1 C8 C9 115.36(10) . . ?
C7 C8 C9 123.58(10) . . ?
O1 C1 O2 117.52(10) . . ?
O1 C1 C6 118.92(9) . . ?
O2 C1 C6 123.55(9) . . ?
C20 C19 B1 119.59(9) . . ?
C24 C19 C20 114.05(10) . . ?
C24 C19 B1 126.23(10) . . ?
F11 C20 C19 119.68(9) . . ?
F11 C20 C21 116.37(10) . . ?
C21 C20 C19 123.94(11) . . ?
F5 C12 C7 119.06(10) . . ?
F5 C12 C11 116.56(10) . . ?
C11 C12 C7 124.38(11) . . ?
C1 C6 H6A 109.0 . . ?
C1 C6 H6B 109.0 . . ?
C1 C6 C5 113.00(9) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
F7 C15 C14 120.34(11) . . ?
F7 C15 C16 120.46(10) . . ?
C16 C15 C14 119.20(11) . . ?
F15 C24 C19 120.88(10) . . ?
F15 C24 C23 115.52(11) . . ?
C23 C24 C19 123.59(12) . . ?
F8 C16 C15 120.54(11) . . ?
F8 C16 C17 120.29(11) . . ?
C17 C16 C15 119.17(10) . . ?
F2 C9 C8 120.58(11) . . ?
F2 C9 C10 119.81(10) . . ?
C10 C9 C8 119.60(11) . . ?
F12 C21 C20 120.64(12) . . ?
F12 C21 C22 119.89(11) . . ?
C22 C21 C20 119.45(11) . . ?
F9 C17 C18 120.50(11) . . ?
F9 C17 C16 119.63(10) . . ?
C16 C17 C18 119.87(11) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 C6 113.28(10) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
O2 C2 H2A 109.0 . . ?
O2 C2 H2B 109.0 . . ?
O2 C2 C3 112.79(10) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
F4 C11 C12 120.46(12) . . ?
F4 C11 C10 120.43(11) . . ?
C10 C11 C12 119.10(11) . . ?
F13 C22 C21 120.10(13) . . ?
F13 C22 C23 120.69(13) . . ?
C23 C22 C21 119.20(11) . . ?
F3 C10 C9 120.30(12) . . ?
F3 C10 C11 120.33(12) . . ?
C9 C10 C11 119.35(11) . . ?
F14 C23 C24 120.19(13) . . ?
F14 C23 C22 120.07(11) . . ?
C22 C23 C24 119.73(12) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.85(11) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 C5 114.39(11) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O1 B1 C13 103.92(8) . . ?
O1 B1 C7 111.02(8) . . ?
O1 B1 C19 104.71(8) . . ?
C7 B1 C13 104.94(8) . . ?
C19 B1 C13 114.65(8) . . ?
C19 B1 C7 116.94(9) . . ?

_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 0.500 170.1 60.0 ?

_olex2_submission_special_instructions 'No special instructions were received'










####################################################################### 
# 
# 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_kpku20161214_BCF_DVL_05
_database_code_depnum_ccdc_archive 'CCDC 1995504'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C23 H8 B F15 O2'
_chemical_formula_sum            'C23 H8 B F15 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         612.10

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.422(4)
_cell_length_b                   10.4028(13)
_cell_length_c                   15.1204(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.219(4)
_cell_angle_gamma                90
_cell_volume                     4420.5(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9642
_cell_measurement_theta_min      4.790
_cell_measurement_theta_max      61.881
_cell_measurement_temperature    130.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416

_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      130.(2)

_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            78313
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_full        25.76
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             4222
_reflns_number_gt                3754
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0810
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_number_reflns         4222
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+6.1001P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.62134(4) 0.97176(9) 0.35695(7) 0.0258(2) Uani d . . . 1 . .
F F2 0.55456(4) 1.11823(10) 0.24888(8) 0.0342(3) Uani d . . . 1 . .
F F3 0.49023(4) 1.02072(11) 0.09478(8) 0.0364(3) Uani d . . . 1 . .
F F4 0.49634(4) 0.77009(11) 0.04936(7) 0.0329(3) Uani d . . . 1 . .
F F5 0.56378(3) 0.61841(9) 0.15734(7) 0.0247(2) Uani d . . . 1 . .
F F6 0.70300(3) 0.86126(8) 0.28246(6) 0.0184(2) Uani d . . . 1 . .
F F7 0.76466(3) 0.81635(9) 0.18810(7) 0.0221(2) Uani d . . . 1 . .
F F8 0.76329(3) 0.59019(9) 0.09819(7) 0.0242(2) Uani d . . . 1 . .
F F9 0.69819(3) 0.40709(9) 0.10514(6) 0.0228(2) Uani d . . . 1 . .
F F10 0.63977(3) 0.44200(9) 0.20654(6) 0.0204(2) Uani d . . . 1 . .
F F11 0.69689(3) 0.47700(9) 0.41112(6) 0.0206(2) Uani d . . . 1 . .
F F12 0.67226(4) 0.25636(9) 0.47611(7) 0.0274(2) Uani d . . . 1 . .
F F13 0.58067(4) 0.21336(11) 0.47064(8) 0.0388(3) Uani d . . . 1 . .
F F14 0.51293(4) 0.39365(13) 0.39375(10) 0.0499(4) Uani d . . . 1 . .
F F15 0.53663(3) 0.61207(11) 0.32803(8) 0.0324(3) Uani d . . . 1 . .
O O1 0.62217(4) 0.77947(11) 0.48685(7) 0.0185(2) Uani d . . . 1 . .
O O2 0.67167(4) 0.74965(10) 0.40557(7) 0.0143(2) Uani d . . . 1 . .
C C1 0.60884(6) 0.84011(19) 0.56472(12) 0.0271(4) Uani d . . . 1 . .
H H1A 0.5887 0.7798 0.5871 0.033 Uiso calc U . R 1 . .
H H1B 0.5898 0.9183 0.5419 0.033 Uiso calc U . R 1 . .
C C2 0.65162(6) 0.87588(18) 0.64416(12) 0.0260(4) Uani d . . . 1 . .
H H2A 0.6673 0.797 0.6753 0.031 Uiso calc U . R 1 . .
H H2B 0.6414 0.9275 0.6899 0.031 Uiso calc U . R 1 . .
C C3 0.68634(6) 0.95250(17) 0.60902(12) 0.0250(4) Uani d . . . 1 . .
H H3A 0.7142 0.9767 0.6615 0.03 Uiso calc U . R 1 . .
H H3B 0.6709 1.0323 0.5789 0.03 Uiso calc U . R 1 . .
C C4 0.70243(6) 0.87223(15) 0.53987(11) 0.0173(3) Uani d . . . 1 . .
H H4A 0.7167 0.9298 0.5033 0.021 Uiso calc U . R 1 . .
H H4B 0.7274 0.8118 0.5742 0.021 Uiso calc U . R 1 . .
C C5 0.66334(5) 0.79770(14) 0.47534(10) 0.0142(3) Uani d . . . 1 . .
C C6 0.59485(5) 0.78390(15) 0.26461(11) 0.0161(3) Uani d . . . 1 . .
C C7 0.59067(6) 0.91340(16) 0.28286(11) 0.0188(3) Uani d . . . 1 . .
C C8 0.55608(6) 0.99334(16) 0.22741(12) 0.0226(4) Uani d . . . 1 . .
C C9 0.52395(6) 0.94500(18) 0.14910(12) 0.0243(4) Uani d . . . 1 . .
C C10 0.52706(6) 0.81759(18) 0.12635(11) 0.0231(4) Uani d . . . 1 . .
C C11 0.56185(6) 0.74149(16) 0.18331(11) 0.0189(3) Uani d . . . 1 . .
C C12 0.66949(5) 0.65191(14) 0.25439(10) 0.0131(3) Uani d . . . 1 . .
C C13 0.70170(5) 0.74390(14) 0.24300(10) 0.0137(3) Uani d . . . 1 . .
C C14 0.73336(5) 0.72474(15) 0.19304(10) 0.0153(3) Uani d . . . 1 . .
C C15 0.73280(5) 0.61040(15) 0.14679(10) 0.0162(3) Uani d . . . 1 . .
C C16 0.70000(6) 0.51870(15) 0.15156(10) 0.0163(3) Uani d . . . 1 . .
C C17 0.66962(5) 0.53953(15) 0.20438(10) 0.0149(3) Uani d . . . 1 . .
C C18 0.61761(5) 0.55340(15) 0.36215(10) 0.0151(3) Uani d . . . 1 . .
C C19 0.65046(5) 0.45882(15) 0.40380(10) 0.0161(3) Uani d . . . 1 . .
C C20 0.63882(6) 0.34518(15) 0.43883(11) 0.0196(3) Uani d . . . 1 . .
C C21 0.59229(6) 0.32278(17) 0.43557(12) 0.0253(4) Uani d . . . 1 . .
C C22 0.55828(6) 0.41399(19) 0.39716(13) 0.0284(4) Uani d . . . 1 . .
C C23 0.57156(6) 0.52648(17) 0.36241(11) 0.0214(3) Uani d . . . 1 . .
B B1 0.63573(6) 0.68198(17) 0.32091(12) 0.0143(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C7 . 1.3563(19) ?
F2 C8 . 1.343(2) ?
F3 C9 . 1.3405(19) ?
F4 C10 . 1.339(2) ?
F5 C11 . 1.3453(19) ?
F6 C13 . 1.3544(17) ?
F7 C14 . 1.3427(18) ?
F8 C15 . 1.3338(18) ?
F9 C16 . 1.3497(17) ?
F10 C17 . 1.3486(18) ?
F11 C19 . 1.3509(18) ?
F12 C20 . 1.3457(19) ?
F13 C21 . 1.342(2) ?
F14 C22 . 1.337(2) ?
F15 C23 . 1.3427(19) ?
O1 C5 . 1.2877(19) ?
O1 C1 . 1.4871(19) ?
O2 C5 . 1.2553(19) ?
O2 B1 . 1.5656(19) ?
C1 C2 . 1.507(2) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.511(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.519(2) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.487(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C6 C7 . 1.388(2) ?
C6 C11 . 1.393(2) ?
C6 B1 . 1.640(2) ?
C7 C8 . 1.387(2) ?
C8 C9 . 1.373(3) ?
C9 C10 . 1.379(3) ?
C10 C11 . 1.376(2) ?
C12 C17 . 1.393(2) ?
C12 C13 . 1.393(2) ?
C12 B1 . 1.639(2) ?
C13 C14 . 1.376(2) ?
C14 C15 . 1.377(2) ?
C15 C16 . 1.374(2) ?
C16 C17 . 1.381(2) ?
C18 C23 . 1.385(2) ?
C18 C19 . 1.392(2) ?
C18 B1 . 1.630(2) ?
C19 C20 . 1.379(2) ?
C20 C21 . 1.375(2) ?
C21 C22 . 1.377(3) ?
C22 C23 . 1.385(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 O1 C1 . . 121.58(12) ?
C5 O2 B1 . . 127.85(12) ?
O1 C1 C2 . . 112.46(13) ?
O1 C1 H1A . . 109.1 ?
C2 C1 H1A . . 109.1 ?
O1 C1 H1B . . 109.1 ?
C2 C1 H1B . . 109.1 ?
H1A C1 H1B . . 107.8 ?
C1 C2 C3 . . 110.01(15) ?
C1 C2 H2A . . 109.7 ?
C3 C2 H2A . . 109.7 ?
C1 C2 H2B . . 109.7 ?
C3 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
C2 C3 C4 . . 109.45(14) ?
C2 C3 H3A . . 109.8 ?
C4 C3 H3A . . 109.8 ?
C2 C3 H3B . . 109.8 ?
C4 C3 H3B . . 109.8 ?
H3A C3 H3B . . 108.2 ?
C5 C4 C3 . . 113.59(14) ?
C5 C4 H4A . . 108.8 ?
C3 C4 H4A . . 108.8 ?
C5 C4 H4B . . 108.8 ?
C3 C4 H4B . . 108.8 ?
H4A C4 H4B . . 107.7 ?
O2 C5 O1 . . 118.71(13) ?
O2 C5 C4 . . 116.97(13) ?
O1 C5 C4 . . 124.31(14) ?
C7 C6 C11 . . 113.77(14) ?
C7 C6 B1 . . 128.24(14) ?
C11 C6 B1 . . 117.75(14) ?
F1 C7 C8 . . 114.87(14) ?
F1 C7 C6 . . 121.48(14) ?
C8 C7 C6 . . 123.64(15) ?
F2 C8 C9 . . 119.94(15) ?
F2 C8 C7 . . 120.30(16) ?
C9 C8 C7 . . 119.74(16) ?
F3 C9 C8 . . 120.59(16) ?
F3 C9 C10 . . 120.24(16) ?
C8 C9 C10 . . 119.17(15) ?
F4 C10 C11 . . 121.15(16) ?
F4 C10 C9 . . 119.60(15) ?
C11 C10 C9 . . 119.25(16) ?
F5 C11 C10 . . 116.91(14) ?
F5 C11 C6 . . 118.70(14) ?
C10 C11 C6 . . 124.39(16) ?
C17 C12 C13 . . 113.46(14) ?
C17 C12 B1 . . 126.35(13) ?
C13 C12 B1 . . 120.18(13) ?
F6 C13 C14 . . 115.90(13) ?
F6 C13 C12 . . 119.76(13) ?
C14 C13 C12 . . 124.34(14) ?
F7 C14 C13 . . 120.96(14) ?
F7 C14 C15 . . 119.34(14) ?
C13 C14 C15 . . 119.69(14) ?
F8 C15 C16 . . 121.12(14) ?
F8 C15 C14 . . 120.46(14) ?
C16 C15 C14 . . 118.42(14) ?
F9 C16 C15 . . 119.34(14) ?
F9 C16 C17 . . 120.22(14) ?
C15 C16 C17 . . 120.43(14) ?
F10 C17 C16 . . 115.70(13) ?
F10 C17 C12 . . 120.79(13) ?
C16 C17 C12 . . 123.51(14) ?
C23 C18 C19 . . 113.86(14) ?
C23 C18 B1 . . 126.71(14) ?
C19 C18 B1 . . 119.41(13) ?
F11 C19 C20 . . 116.65(14) ?
F11 C19 C18 . . 119.20(14) ?
C20 C19 C18 . . 124.16(15) ?
F12 C20 C21 . . 119.68(15) ?
F12 C20 C19 . . 121.04(15) ?
C21 C20 C19 . . 119.28(15) ?
F13 C21 C20 . . 119.80(16) ?
F13 C21 C22 . . 120.86(16) ?
C20 C21 C22 . . 119.34(16) ?
F14 C22 C21 . . 119.98(16) ?
F14 C22 C23 . . 120.62(16) ?
C21 C22 C23 . . 119.40(16) ?
F15 C23 C18 . . 120.15(15) ?
F15 C23 C22 . . 115.94(15) ?
C18 C23 C22 . . 123.91(16) ?
O2 B1 C18 . . 105.92(12) ?
O2 B1 C12 . . 101.66(11) ?
C18 B1 C12 . . 113.83(13) ?
O2 B1 C6 . . 110.35(12) ?
C18 B1 C6 . . 117.16(13) ?
C12 B1 C6 . . 106.82(12) ?

####################################################################### 
# 
# 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_mo_kpku20161122_bcf_pc_01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1995503'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2017-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H6 B F15 O3'
_chemical_formula_sum            'C22 H6 B F15 O3'
_chemical_formula_weight         614.08
_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'
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                   10.3038(6)
_cell_length_b                   12.6157(8)
_cell_length_c                   17.6372(12)
_cell_angle_alpha                96.426(3)
_cell_angle_beta                 92.793(3)
_cell_angle_gamma                103.676(2)
_cell_volume                     2206.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    127
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1256 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.9259. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37308
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      127
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6471
_reflns_number_total             8364
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.084
_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)+(0.0430P)²+1.7208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C3B \\sim O2-C3A \\sim O5-C25A \\sim O5-C25B
 with sigma of 0.02
 C3B-C2 \\sim C3A-C2 \\sim C25A-C24 \\sim C25B-C24
 with sigma of 0.02
 C4B-C3B \\sim C4A-C3A \\sim C26B-C25B \\sim C26A-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim O2 \\sim C3A \\sim C2 \\sim O3 \\sim C4A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1 \\sim O2 \\sim C3B \\sim C2 \\sim O3 \\sim C4B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C23 \\sim O6 \\sim C24 \\sim C25A \\sim O5 \\sim C26A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C23 \\sim O6 \\sim C24 \\sim O5 \\sim C25B \\sim C26B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1, O2, O3, C2, C3A, C4A, C3B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, O6, C24, O5, C25A, C26A, C25B, C26B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=
 1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(H24A)=Sof(H24B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C25A(H25A), C3A(H3A), C3B(H3B), C25B(H25B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C24(H24A,H24B), C24(H24C,H24D)
6.c Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C26A(H26A,H26B,H26C), C4B(H4BA,H4BB,H4BC), C26B(H26D,
 H26E,H26F)
;
_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
F16 F 0.22302(14) 0.22530(12) 0.67302(8) 0.0306(3) Uani 1 1 d . . . . .
F10 F 0.57362(13) 0.78622(12) 0.81230(8) 0.0309(3) Uani 1 1 d . . . . .
F21 F -0.00915(13) 0.26427(12) 0.58872(8) 0.0307(3) Uani 1 1 d . . . . .
F15 F 1.05850(14) 0.69194(11) 0.77911(9) 0.0308(3) Uani 1 1 d . . . . .
F25 F -0.11789(15) 0.25547(12) 0.84681(8) 0.0327(3) Uani 1 1 d . . . . .
F26 F -0.06985(13) 0.47104(12) 0.65911(9) 0.0310(3) Uani 1 1 d . . . . .
F20 F 0.15083(16) 0.36268(12) 0.92402(8) 0.0349(4) Uani 1 1 d . . . . .
F17 F 0.37632(15) 0.10566(13) 0.73086(9) 0.0365(4) Uani 1 1 d . . . . .
F5 F 0.71581(15) 0.58365(13) 0.63927(8) 0.0367(4) Uani 1 1 d . . . . .
F1 F 0.85450(16) 0.71273(11) 0.89952(8) 0.0329(4) Uani 1 1 d . . . . .
F13 F 1.34472(15) 0.89906(13) 0.62381(10) 0.0428(4) Uani 1 1 d . . . . .
F14 F 1.29545(14) 0.74583(12) 0.72330(10) 0.0382(4) Uani 1 1 d . . . . .
F11 F 0.92170(16) 0.96411(13) 0.65400(9) 0.0406(4) Uani 1 1 d . . . . .
F6 F 1.03205(15) 0.97676(13) 0.84207(9) 0.0408(4) Uani 1 1 d . . . . .
F24 F -0.34379(15) 0.10577(13) 0.79959(10) 0.0402(4) Uani 1 1 d . . . . .
F30 F 0.37264(14) 0.43913(13) 0.71120(10) 0.0397(4) Uani 1 1 d . . . . .
F9 F 0.52647(16) 0.91824(13) 0.93031(9) 0.0420(4) Uani 1 1 d . . . . .
O4 O 0.03058(16) 0.44292(12) 0.81432(9) 0.0228(4) Uani 1 1 d . . . . .
F27 F 0.01402(16) 0.59981(12) 0.55318(9) 0.0373(4) Uani 1 1 d . . . . .
F19 F 0.29872(17) 0.24068(15) 0.97965(8) 0.0448(4) Uani 1 1 d . . . . .
F22 F -0.22892(15) 0.10837(13) 0.54489(9) 0.0429(4) Uani 1 1 d . . . . .
F12 F 1.15378(17) 1.00770(12) 0.59103(10) 0.0444(4) Uani 1 1 d . . . . .
F18 F 0.41420(17) 0.11066(14) 0.88591(9) 0.0439(4) Uani 1 1 d . . . . .
O1 O 0.71387(16) 0.79668(14) 0.68618(9) 0.0270(4) Uani 1 1 d . . . . .
F23 F -0.40021(15) 0.02737(13) 0.64814(11) 0.0463(4) Uani 1 1 d . . . . .
F7 F 0.98131(17) 1.10567(13) 0.96032(10) 0.0459(4) Uani 1 1 d . . . . .
F8 F 0.72946(19) 1.07942(14) 1.00639(10) 0.0514(5) Uani 1 1 d . . . . .
F3 F 0.63164(18) 0.34527(13) 0.82511(12) 0.0547(5) Uani 1 1 d . . . . .
F4 F 0.62189(16) 0.38331(13) 0.67601(11) 0.0522(5) Uani 1 1 d . . . . .
F2 F 0.7521(2) 0.51218(14) 0.93501(10) 0.0524(5) Uani 1 1 d . . . . .
F28 F 0.27470(18) 0.64085(14) 0.51909(10) 0.0516(5) Uani 1 1 d . . . . .
O5 O 0.22856(17) 0.56190(14) 0.84922(11) 0.0331(4) Uani 1 1 d D U . . .
O6 O 0.05045(19) 0.57243(14) 0.91125(10) 0.0335(4) Uani 1 1 d . U . . .
O2 O 0.59412(19) 0.79065(18) 0.57917(10) 0.0400(5) Uani 1 1 d D U . . .
O3 O 0.79671(18) 0.76531(17) 0.57212(10) 0.0357(4) Uani 1 1 d . U . . .
F29 F 0.45045(16) 0.55605(16) 0.59884(12) 0.0580(5) Uani 1 1 d . . . . .
C5 C 0.7801(2) 0.66130(19) 0.76809(13) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.8048(2) 0.87559(19) 0.81906(13) 0.0219(5) Uani 1 1 d . . . . .
C22 C 1.0757(2) 0.77010(18) 0.73138(14) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.9737(2) 0.82012(18) 0.71532(13) 0.0211(5) Uani 1 1 d . . . . .
C28 C 0.2419(2) 0.23290(19) 0.75021(13) 0.0232(5) Uani 1 1 d . . . . .
C33 C -0.0533(2) 0.27206(18) 0.72036(14) 0.0206(5) Uani 1 1 d . . . . .
C27 C 0.1818(2) 0.30300(18) 0.79469(13) 0.0205(5) Uani 1 1 d . . . . .
C39 C 0.1450(2) 0.44456(19) 0.68935(14) 0.0218(5) Uani 1 1 d . . . . .
C32 C 0.2047(2) 0.3009(2) 0.87278(14) 0.0251(5) Uani 1 1 d . . . . .
C34 C -0.0883(2) 0.22871(19) 0.64426(14) 0.0236(5) Uani 1 1 d . . . . .
C40 C 0.0612(2) 0.49144(19) 0.64714(14) 0.0229(5) Uani 1 1 d . . . . .
C20 C 1.2269(2) 0.8750(2) 0.65415(15) 0.0287(6) Uani 1 1 d . . . . .
C29 C 0.3200(2) 0.1695(2) 0.77847(14) 0.0257(5) Uani 1 1 d . . . . .
C21 C 1.2004(2) 0.79682(19) 0.70303(15) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.7902(2) 0.6356(2) 0.84209(14) 0.0250(5) Uani 1 1 d . . . . .
C10 C 0.7231(2) 0.5716(2) 0.71436(14) 0.0264(6) Uani 1 1 d . . . . .
C23 C 0.1026(2) 0.52294(19) 0.85639(14) 0.0239(5) Uani 1 1 d . U . . .
C16 C 0.6785(2) 0.86628(19) 0.84618(14) 0.0237(5) Uani 1 1 d . . . . .
C30 C 0.3396(3) 0.1720(2) 0.85645(15) 0.0288(6) Uani 1 1 d . . . . .
C31 C 0.2813(3) 0.2379(2) 0.90351(14) 0.0284(6) Uani 1 1 d . . . . .
C1 C 0.7037(2) 0.7843(2) 0.61567(14) 0.0269(5) Uani 1 1 d . U . . .
C38 C -0.1434(2) 0.22458(19) 0.77054(14) 0.0243(5) Uani 1 1 d . . . . .
C44 C 0.2769(2) 0.4729(2) 0.67171(15) 0.0279(6) Uani 1 1 d . . . . .
C18 C 1.0097(3) 0.9032(2) 0.66965(15) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.9033(2) 0.9587(2) 0.86033(15) 0.0265(5) Uani 1 1 d . . . . .
C35 C -0.2028(2) 0.1479(2) 0.61956(15) 0.0286(6) Uani 1 1 d . . . . .
C19 C 1.1303(3) 0.92927(19) 0.63771(15) 0.0297(6) Uani 1 1 d . . . . .
C41 C 0.1010(3) 0.5573(2) 0.59109(15) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.7536(3) 1.0130(2) 0.94643(15) 0.0330(6) Uani 1 1 d . . . . .
C37 C -0.2600(2) 0.1453(2) 0.74790(16) 0.0284(6) Uani 1 1 d . . . . .
C36 C -0.2893(2) 0.10610(19) 0.67163(16) 0.0300(6) Uani 1 1 d . . . . .
C13 C 0.8797(3) 1.0268(2) 0.92244(15) 0.0312(6) Uani 1 1 d . . . . .
C15 C 0.6513(3) 0.9326(2) 0.90760(15) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.6739(2) 0.4661(2) 0.73169(17) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.7500(3) 0.7640(2) 0.49299(14) 0.0305(5) Uani 1 1 d D U . . .
H2AA H 0.767348 0.700536 0.460331 0.037 Uiso 0.711(8) 1 calc R . P A 1
H2AB H 0.794582 0.832658 0.473077 0.037 Uiso 0.711(8) 1 calc R . P A 1
H2BC H 0.714142 0.687774 0.467742 0.037 Uiso 0.289(8) 1 calc R . P A 2
H2BD H 0.822902 0.801918 0.463863 0.037 Uiso 0.289(8) 1 calc R . P A 2
C43 C 0.3207(3) 0.5353(2) 0.61477(17) 0.0336(6) Uani 1 1 d . . . . .
C7 C 0.7406(3) 0.5314(2) 0.86165(16) 0.0322(6) Uani 1 1 d . . . . .
C42 C 0.2334(3) 0.5784(2) 0.57433(16) 0.0335(6) Uani 1 1 d . . . . .
C8 C 0.6810(3) 0.4468(2) 0.80625(18) 0.0354(7) Uani 1 1 d . . . . .
B2 B 0.0827(3) 0.3657(2) 0.75262(15) 0.0203(6) Uani 1 1 d . . . . .
B1 B 0.8266(3) 0.7878(2) 0.74820(15) 0.0215(6) Uani 1 1 d . . . . .
C25A C 0.2772(3) 0.6643(3) 0.90551(19) 0.0395(8) Uani 0.883(6) 1 d D U P B 1
H25A H 0.296856 0.730566 0.877773 0.047 Uiso 0.883(6) 1 calc R . P B 1
C24 C 0.1546(3) 0.6637(2) 0.95159(18) 0.0467(7) Uani 1 1 d D U . . .
H24A H 0.173274 0.651145 1.005024 0.056 Uiso 0.883(6) 1 calc R . P B 1
H24B H 0.127770 0.734069 0.951994 0.056 Uiso 0.883(6) 1 calc R . P B 1
H24C H 0.146772 0.672039 1.007549 0.056 Uiso 0.117(6) 1 calc R . P B 2
H24D H 0.155507 0.734150 0.931690 0.056 Uiso 0.117(6) 1 calc R . P B 2
C3A C 0.5963(4) 0.7541(4) 0.49549(19) 0.0262(9) Uani 0.711(8) 1 d D U P A 1
H3A H 0.542638 0.676768 0.480340 0.031 Uiso 0.711(8) 1 calc R . P A 1
C4A C 0.5423(4) 0.8345(5) 0.4551(3) 0.0357(11) Uani 0.711(8) 1 d D U P A 1
H4AA H 0.449755 0.830494 0.467503 0.054 Uiso 0.711(8) 1 calc GR . P A 1
H4AB H 0.544520 0.816754 0.399698 0.054 Uiso 0.711(8) 1 calc GR . P A 1
H4AC H 0.597370 0.909028 0.471567 0.054 Uiso 0.711(8) 1 calc GR . P A 1
C26A C 0.4002(3) 0.6568(3) 0.9500(2) 0.0492(10) Uani 0.883(6) 1 d D U P B 1
H26A H 0.380630 0.590613 0.975889 0.074 Uiso 0.883(6) 1 calc GR . P B 1
H26B H 0.430269 0.721925 0.988192 0.074 Uiso 0.883(6) 1 calc GR . P B 1
H26C H 0.470802 0.652824 0.915295 0.074 Uiso 0.883(6) 1 calc GR . P B 1
C3B C 0.6425(9) 0.8243(10) 0.4993(4) 0.0289(19) Uani 0.289(8) 1 d D U P A 2
H3B H 0.671379 0.905149 0.496565 0.035 Uiso 0.289(8) 1 calc R . P A 2
C4B C 0.5250(10) 0.7637(14) 0.4471(6) 0.047(3) Uani 0.289(8) 1 d D U P A 2
H4BA H 0.501206 0.686477 0.456109 0.070 Uiso 0.289(8) 1 calc GR . P A 2
H4BB H 0.546955 0.768189 0.393933 0.070 Uiso 0.289(8) 1 calc GR . P A 2
H4BC H 0.449086 0.796404 0.456741 0.070 Uiso 0.289(8) 1 calc GR . P A 2
C25B C 0.2752(16) 0.6198(19) 0.9301(10) 0.047(3) Uani 0.117(6) 1 d D U P B 2
H25B H 0.307273 0.574754 0.966760 0.057 Uiso 0.117(6) 1 calc R . P B 2
C26B C 0.376(3) 0.715(2) 0.9107(16) 0.050(5) Uani 0.117(6) 1 d D U P B 2
H26D H 0.459696 0.693468 0.901507 0.076 Uiso 0.117(6) 1 calc GR . P B 2
H26E H 0.391933 0.774653 0.953274 0.076 Uiso 0.117(6) 1 calc GR . P B 2
H26F H 0.342897 0.739989 0.864540 0.076 Uiso 0.117(6) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F16 C28 1.355(3) . ?
F10 C16 1.353(3) . ?
F21 C34 1.352(3) . ?
F15 C22 1.353(3) . ?
F25 C38 1.353(3) . ?
F26 C40 1.345(3) . ?
F20 C32 1.351(3) . ?
F17 C29 1.345(3) . ?
F5 C10 1.351(3) . ?
F1 C6 1.349(3) . ?
F13 C20 1.333(3) . ?
F14 C21 1.348(3) . ?
F11 C18 1.357(3) . ?
F6 C12 1.353(3) . ?
F24 C37 1.342(3) . ?
F30 C44 1.356(3) . ?
F9 C15 1.343(3) . ?
O4 C23 1.243(3) . ?
O4 B2 1.577(3) . ?
F27 C41 1.337(3) . ?
F19 C31 1.341(3) . ?
F22 C35 1.346(3) . ?
F12 C19 1.343(3) . ?
F18 C30 1.338(3) . ?
O1 C1 1.232(3) . ?
O1 B1 1.589(3) . ?
F23 C36 1.338(3) . ?
F7 C13 1.350(3) . ?
F8 C14 1.345(3) . ?
F3 C8 1.347(3) . ?
F4 C9 1.340(3) . ?
F2 C7 1.348(3) . ?
F28 C42 1.343(3) . ?
O5 C23 1.292(3) . ?
O5 C25A 1.505(3) . ?
O5 C25B 1.527(15) . ?
O6 C23 1.299(3) . ?
O6 C24 1.463(3) . ?
O2 C1 1.296(3) . ?
O2 C3A 1.499(4) . ?
O2 C3B 1.586(9) . ?
O3 C1 1.306(3) . ?
O3 C2 1.451(3) . ?
F29 C43 1.350(3) . ?
C5 C6 1.385(3) . ?
C5 C10 1.384(3) . ?
C5 B1 1.637(4) . ?
C11 C16 1.391(3) . ?
C11 C12 1.384(3) . ?
C11 B1 1.635(3) . ?
C22 C17 1.382(3) . ?
C22 C21 1.382(3) . ?
C17 C18 1.385(3) . ?
C17 B1 1.626(3) . ?
C28 C27 1.390(3) . ?
C28 C29 1.375(3) . ?
C33 C34 1.388(3) . ?
C33 C38 1.393(3) . ?
C33 B2 1.635(3) . ?
C27 C32 1.390(3) . ?
C27 B2 1.631(3) . ?
C39 C40 1.388(3) . ?
C39 C44 1.381(3) . ?
C39 B2 1.632(4) . ?
C32 C31 1.380(4) . ?
C34 C35 1.380(3) . ?
C40 C41 1.378(3) . ?
C20 C21 1.370(4) . ?
C20 C19 1.372(4) . ?
C29 C30 1.376(4) . ?
C6 C7 1.382(4) . ?
C10 C9 1.381(4) . ?
C16 C15 1.375(3) . ?
C30 C31 1.368(4) . ?
C38 C37 1.378(3) . ?
C44 C43 1.373(4) . ?
C18 C19 1.373(4) . ?
C12 C13 1.382(4) . ?
C35 C36 1.372(4) . ?
C41 C42 1.380(4) . ?
C14 C13 1.364(4) . ?
C14 C15 1.371(4) . ?
C37 C36 1.373(4) . ?
C9 C8 1.365(4) . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 C3A 1.562(4) . ?
C2 C3B 1.486(8) . ?
C43 C42 1.367(4) . ?
C7 C8 1.367(4) . ?
C25A H25A 1.0000 . ?
C25A C24 1.534(5) . ?
C25A C26A 1.486(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25B 1.523(15) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.496(6) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C3B H3B 1.0000 . ?
C3B C4B 1.481(12) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C25B H25B 1.0000 . ?
C25B C26B 1.473(16) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O4 B2 125.06(19) . . ?
C1 O1 B1 133.41(19) . . ?
C23 O5 C25A 108.2(2) . . ?
C23 O5 C25B 100.7(7) . . ?
C23 O6 C24 108.8(2) . . ?
C1 O2 C3A 110.0(2) . . ?
C1 O2 C3B 103.1(3) . . ?
C1 O3 C2 108.42(19) . . ?
C6 C5 B1 122.1(2) . . ?
C10 C5 C6 113.8(2) . . ?
C10 C5 B1 124.1(2) . . ?
C16 C11 B1 120.0(2) . . ?
C12 C11 C16 113.5(2) . . ?
C12 C11 B1 126.4(2) . . ?
F15 C22 C17 120.3(2) . . ?
F15 C22 C21 115.7(2) . . ?
C21 C22 C17 123.9(2) . . ?
C22 C17 C18 113.3(2) . . ?
C22 C17 B1 123.8(2) . . ?
C18 C17 B1 122.8(2) . . ?
F16 C28 C27 118.4(2) . . ?
F16 C28 C29 116.6(2) . . ?
C29 C28 C27 124.9(2) . . ?
C34 C33 C38 113.7(2) . . ?
C34 C33 B2 125.6(2) . . ?
C38 C33 B2 120.7(2) . . ?
C28 C27 C32 113.1(2) . . ?
C28 C27 B2 119.0(2) . . ?
C32 C27 B2 127.5(2) . . ?
C40 C39 B2 119.3(2) . . ?
C44 C39 C40 113.4(2) . . ?
C44 C39 B2 127.3(2) . . ?
F20 C32 C27 120.6(2) . . ?
F20 C32 C31 115.6(2) . . ?
C31 C32 C27 123.8(2) . . ?
F21 C34 C33 120.9(2) . . ?
F21 C34 C35 115.4(2) . . ?
C35 C34 C33 123.7(2) . . ?
F26 C40 C39 119.4(2) . . ?
F26 C40 C41 115.7(2) . . ?
C41 C40 C39 124.9(2) . . ?
F13 C20 C21 120.8(2) . . ?
F13 C20 C19 120.5(2) . . ?
C21 C20 C19 118.7(2) . . ?
F17 C29 C28 120.7(2) . . ?
F17 C29 C30 120.3(2) . . ?
C28 C29 C30 119.0(2) . . ?
F14 C21 C22 120.0(2) . . ?
F14 C21 C20 120.1(2) . . ?
C20 C21 C22 119.8(2) . . ?
F1 C6 C5 120.5(2) . . ?
F1 C6 C7 116.1(2) . . ?
C7 C6 C5 123.4(2) . . ?
F5 C10 C5 120.0(2) . . ?
F5 C10 C9 115.7(2) . . ?
C9 C10 C5 124.3(2) . . ?
O4 C23 O5 124.1(2) . . ?
O4 C23 O6 119.3(2) . . ?
O5 C23 O6 116.6(2) . . ?
F10 C16 C11 119.7(2) . . ?
F10 C16 C15 116.0(2) . . ?
C15 C16 C11 124.4(2) . . ?
F18 C30 C29 120.6(2) . . ?
F18 C30 C31 120.4(2) . . ?
C31 C30 C29 119.0(2) . . ?
F19 C31 C32 120.1(2) . . ?
F19 C31 C30 119.7(2) . . ?
C30 C31 C32 120.1(2) . . ?
O1 C1 O2 119.9(2) . . ?
O1 C1 O3 125.3(2) . . ?
O2 C1 O3 114.9(2) . . ?
F25 C38 C33 119.8(2) . . ?
F25 C38 C37 116.0(2) . . ?
C37 C38 C33 124.1(2) . . ?
F30 C44 C39 120.5(2) . . ?
F30 C44 C43 115.6(2) . . ?
C43 C44 C39 123.9(2) . . ?
F11 C18 C17 119.3(2) . . ?
F11 C18 C19 116.2(2) . . ?
C19 C18 C17 124.5(2) . . ?
F6 C12 C11 120.7(2) . . ?
F6 C12 C13 115.6(2) . . ?
C13 C12 C11 123.7(2) . . ?
F22 C35 C34 120.4(2) . . ?
F22 C35 C36 119.8(2) . . ?
C36 C35 C34 119.8(2) . . ?
F12 C19 C20 120.2(2) . . ?
F12 C19 C18 120.3(2) . . ?
C20 C19 C18 119.5(2) . . ?
F27 C41 C40 121.2(2) . . ?
F27 C41 C42 120.2(2) . . ?
C40 C41 C42 118.5(2) . . ?
F8 C14 C13 120.3(2) . . ?
F8 C14 C15 120.4(2) . . ?
C13 C14 C15 119.3(2) . . ?
F24 C37 C38 120.7(2) . . ?
F24 C37 C36 120.0(2) . . ?
C36 C37 C38 119.3(2) . . ?
F23 C36 C35 120.1(2) . . ?
F23 C36 C37 120.6(2) . . ?
C35 C36 C37 119.3(2) . . ?
F7 C13 C12 120.3(2) . . ?
F7 C13 C14 119.8(2) . . ?
C14 C13 C12 119.9(2) . . ?
F9 C15 C16 120.8(2) . . ?
F9 C15 C14 120.0(2) . . ?
C14 C15 C16 119.2(2) . . ?
F4 C9 C10 120.5(3) . . ?
F4 C9 C8 120.3(3) . . ?
C8 C9 C10 119.1(2) . . ?
O3 C2 H2AA 110.9 . . ?
O3 C2 H2AB 110.9 . . ?
O3 C2 H2BC 111.1 . . ?
O3 C2 H2BD 111.1 . . ?
O3 C2 C3A 104.2(2) . . ?
O3 C2 C3B 103.3(3) . . ?
H2AA C2 H2AB 108.9 . . ?
H2BC C2 H2BD 109.1 . . ?
C3A C2 H2AA 110.9 . . ?
C3A C2 H2AB 110.9 . . ?
C3B C2 H2BC 111.1 . . ?
C3B C2 H2BD 111.1 . . ?
F29 C43 C44 120.5(2) . . ?
F29 C43 C42 119.3(2) . . ?
C42 C43 C44 120.2(2) . . ?
F2 C7 C6 120.4(2) . . ?
F2 C7 C8 119.7(2) . . ?
C8 C7 C6 120.0(3) . . ?
F28 C42 C41 119.9(2) . . ?
F28 C42 C43 121.1(2) . . ?
C43 C42 C41 119.0(2) . . ?
F3 C8 C9 120.5(3) . . ?
F3 C8 C7 120.2(3) . . ?
C9 C8 C7 119.3(2) . . ?
O4 B2 C33 103.01(18) . . ?
O4 B2 C27 109.68(19) . . ?
O4 B2 C39 105.22(18) . . ?
C27 B2 C33 106.74(18) . . ?
C27 B2 C39 117.45(19) . . ?
C39 B2 C33 113.8(2) . . ?
O1 B1 C5 104.17(18) . . ?
O1 B1 C11 100.93(17) . . ?
O1 B1 C17 110.47(19) . . ?
C11 B1 C5 111.19(19) . . ?
C17 B1 C5 114.91(19) . . ?
C17 B1 C11 113.8(2) . . ?
O5 C25A H25A 110.0 . . ?
O5 C25A C24 101.9(2) . . ?
C24 C25A H25A 110.0 . . ?
C26A C25A O5 109.1(3) . . ?
C26A C25A H25A 110.0 . . ?
C26A C25A C24 115.5(3) . . ?
O6 C24 C25A 104.0(2) . . ?
O6 C24 H24A 111.0 . . ?
O6 C24 H24B 111.0 . . ?
O6 C24 H24C 112.2 . . ?
O6 C24 H24D 112.2 . . ?
O6 C24 C25B 97.7(7) . . ?
C25A C24 H24A 111.0 . . ?
C25A C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
H24C C24 H24D 109.8 . . ?
C25B C24 H24C 112.2 . . ?
C25B C24 H24D 112.2 . . ?
O2 C3A C2 98.5(2) . . ?
O2 C3A H3A 112.0 . . ?
C2 C3A H3A 112.0 . . ?
C4A C3A O2 105.4(3) . . ?
C4A C3A C2 115.8(4) . . ?
C4A C3A H3A 112.0 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O2 C3B H3B 115.5 . . ?
C2 C3B O2 98.0(5) . . ?
C2 C3B H3B 115.5 . . ?
C4B C3B O2 100.9(8) . . ?
C4B C3B C2 109.1(10) . . ?
C4B C3B H3B 115.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O5 C25B H25B 116.2 . . ?
C24 C25B O5 101.3(9) . . ?
C24 C25B H25B 116.2 . . ?
C26B C25B O5 98.8(16) . . ?
C26B C25B C24 105.7(19) . . ?
C26B C25B H25B 116.2 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'





####################################################################### 
# 
# 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_kpku20161121_BCF_EC_01
_database_code_depnum_ccdc_archive 'CCDC 1995505'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H8 B2 F30 O6'
_chemical_formula_sum            'C42 H8 B2 F30 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         1200.10
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.9675(8)
_cell_length_b                   13.4729(7)
_cell_length_c                   20.6890(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4172.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.2594
_cell_measurement_theta_max      2.86922
_cell_measurement_temperature    124.(2)

_exptl_crystal_description       rectangular
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352

_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_T_max  0.7458

_exptl_special_details           
;
;

_diffrn_ambient_temperature      124.(2)

_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            106695
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_full        28.78
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             10807
_reflns_number_gt                9221
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0774
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         10807
_refine_ls_number_parameters     721
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.9779P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 3754 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(11)

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.28981(10) 0.61439(12) 0.34327(9) 0.0254(4) Uani d . . . 1 . .
O O1 0.50008(12) 0.47222(14) 0.23011(10) 0.0178(4) Uani d . . . 1 . .
C C1 0.41697(17) 0.44414(17) 0.23344(13) 0.0142(5) Uani d . . . 1 . .
B B1 0.41978(19) 0.4578(2) 0.35315(15) 0.0149(6) Uani d . . . 1 . .
F F2 0.32071(12) 0.80631(13) 0.31801(9) 0.0315(4) Uani d . . . 1 . .
O O2 0.37812(12) 0.42714(14) 0.17826(10) 0.0191(4) Uani d . . . 1 . .
C C2 0.52846(19) 0.4672(2) 0.16242(14) 0.0204(6) Uani d . . . 1 . .
H H2A 0.5679 0.4094 0.1548 0.024 Uiso calc U . R 1 . .
H H2B 0.56 0.5285 0.1492 0.024 Uiso calc U . R 1 . .
B B2 0.6672(2) -0.0334(2) 0.64673(15) 0.0152(6) Uani d . . . 1 . .
F F3 0.49049(15) 0.87352(12) 0.30470(10) 0.0373(5) Uani d . . . 1 . .
O O3 0.37544(12) 0.43408(13) 0.28497(9) 0.0165(4) Uani d . . . 1 . .
C C3 0.4407(2) 0.4560(2) 0.12698(14) 0.0213(6) Uani d . . . 1 . .
H H3A 0.4225 0.5194 0.1066 0.026 Uiso calc U . R 1 . .
H H3B 0.4447 0.4041 0.0933 0.026 Uiso calc U . R 1 . .
F F4 0.63008(12) 0.74552(13) 0.31790(10) 0.0322(4) Uani d . . . 1 . .
O O4 0.61255(12) -0.06769(13) 0.81922(9) 0.0182(4) Uani d . . . 1 . .
C C4 0.44422(18) 0.57523(19) 0.34701(14) 0.0173(5) Uani d . . . 1 . .
F F5 0.60200(10) 0.55627(12) 0.34486(9) 0.0262(4) Uani d . . . 1 . .
O O5 0.73892(12) -0.02346(14) 0.77285(9) 0.0167(4) Uani d . . . 1 . .
C C5 0.37579(18) 0.6439(2) 0.33859(14) 0.0193(5) Uani d . . . 1 . .
F F6 0.48251(11) 0.27503(12) 0.27698(8) 0.0217(3) Uani d . . . 1 . .
O O6 0.61773(12) -0.05543(13) 0.71283(9) 0.0158(4) Uani d . . . 1 . .
C C6 0.3897(2) 0.7431(2) 0.32466(14) 0.0228(6) Uani d . . . 1 . .
F F7 0.61057(12) 0.15230(12) 0.31455(9) 0.0324(4) Uani d . . . 1 . .
C C7 0.4757(2) 0.7772(2) 0.31796(15) 0.0252(6) Uani d . . . 1 . .
C C8 0.5457(2) 0.7130(2) 0.32552(15) 0.0228(6) Uani d . . . 1 . .
F F8 0.70184(12) 0.18459(14) 0.42637(10) 0.0345(4) Uani d . . . 1 . .
F F9 0.65873(13) 0.34381(16) 0.50185(9) 0.0375(5) Uani d . . . 1 . .
C C9 0.52930(18) 0.6142(2) 0.33996(14) 0.0197(6) Uani d . . . 1 . .
C C10 0.50199(17) 0.38156(19) 0.36790(14) 0.0160(5) Uani d . . . 1 . .
F F10 0.53171(12) 0.47069(13) 0.46407(9) 0.0296(4) Uani d . . . 1 . .
C C11 0.52495(18) 0.2973(2) 0.33294(14) 0.0182(6) Uani d . . . 1 . .
F F11 0.31793(11) 0.27581(11) 0.35277(8) 0.0209(3) Uani d . . . 1 . .
C C13 0.63666(19) 0.2472(2) 0.40827(15) 0.0238(6) Uani d . . . 1 . .
F F13 0.17600(12) 0.32090(12) 0.55103(8) 0.0263(4) Uani d . . . 1 . .
C C12 0.59070(19) 0.2314(2) 0.35165(15) 0.0221(6) Uani d . . . 1 . .
F F12 0.20574(11) 0.21129(12) 0.44456(8) 0.0247(4) Uani d . . . 1 . .
C C16 0.34303(17) 0.42873(19) 0.40605(13) 0.0156(5) Uani d . . . 1 . .
F F16 0.85040(10) 0.06078(12) 0.66081(9) 0.0245(4) Uani d . . . 1 . .
C C15 0.54989(18) 0.3924(2) 0.42512(14) 0.0210(6) Uani d . . . 1 . .
F F15 0.36283(12) 0.57146(12) 0.47235(8) 0.0276(4) Uani d . . . 1 . .
C C14 0.61565(19) 0.3281(2) 0.44569(15) 0.0250(6) Uani d . . . 1 . .
F F14 0.25769(15) 0.50065(13) 0.56522(9) 0.0307(4) Uani d . . . 1 . .
C C18 0.24386(18) 0.30168(19) 0.44973(14) 0.0172(5) Uani d . . . 1 . .
F F18 0.74321(14) 0.38326(12) 0.68914(10) 0.0362(5) Uani d . . . 1 . .
C C17 0.30085(17) 0.33715(19) 0.40272(13) 0.0160(5) Uani d . . . 1 . .
F F17 0.88033(12) 0.25070(13) 0.68403(10) 0.0320(4) Uani d . . . 1 . .
C C19 0.22850(18) 0.3573(2) 0.50413(14) 0.0191(5) Uani d . . . 1 . .
F F19 0.57258(13) 0.31857(13) 0.67323(10) 0.0322(4) Uani d . . . 1 . .
C C20 0.26940(19) 0.4479(2) 0.51081(14) 0.0206(6) Uani d . . . 1 . .
F F20 0.53965(11) 0.12656(12) 0.65129(9) 0.0259(4) Uani d . . . 1 . .
C C21 0.32474(19) 0.4824(2) 0.46188(15) 0.0184(6) Uani d . . . 1 . .
F F21 0.61889(12) 0.08098(13) 0.52621(8) 0.0270(4) Uani d . . . 1 . .
C C23 0.76292(18) -0.03898(19) 0.84109(13) 0.0181(5) Uani d . . . 1 . .
H H23A 0.7995 0.0165 0.8579 0.022 Uiso calc U . R 1 . .
H H23B 0.7957 -0.1021 0.8472 0.022 Uiso calc U . R 1 . .
F F23 0.41725(13) -0.15473(13) 0.44798(9) 0.0306(4) Uani d . . . 1 . .
C C22 0.65527(17) -0.04922(17) 0.76615(13) 0.0143(5) Uani d . . . 1 . .
F F22 0.51118(13) 0.01755(14) 0.43321(9) 0.0289(4) Uani d . . . 1 . .
C C25 0.69330(18) 0.08338(19) 0.65286(13) 0.0160(5) Uani d . . . 1 . .
F F25 0.56165(11) -0.21306(12) 0.64482(8) 0.0216(3) Uani d . . . 1 . .
C C26 0.77853(18) 0.1210(2) 0.66171(14) 0.0177(5) Uani d . . . 1 . .
F F26 0.72102(11) -0.21767(11) 0.72548(8) 0.0196(3) Uani d . . . 1 . .
C C27 0.7967(2) 0.2202(2) 0.67379(15) 0.0231(6) Uani d . . . 1 . .
F F27 0.84340(12) -0.34781(12) 0.69007(8) 0.0274(4) Uani d . . . 1 . .
C C28 0.7273(2) 0.2869(2) 0.67681(15) 0.0246(6) Uani d . . . 1 . .
F F28 0.93849(11) -0.32213(13) 0.57832(9) 0.0267(4) Uani d . . . 1 . .
C C29 0.6414(2) 0.2539(2) 0.66848(14) 0.0229(6) Uani d . . . 1 . .
F F29 0.91012(11) -0.15814(13) 0.50528(8) 0.0255(4) Uani d . . . 1 . .
C C30 0.62554(18) 0.1543(2) 0.65732(14) 0.0188(5) Uani d . . . 1 . .
F F30 0.78706(11) -0.02427(13) 0.53996(8) 0.0234(4) Uani d . . . 1 . .
C C31 0.59314(17) -0.06088(19) 0.59193(13) 0.0156(5) Uani d . . . 1 . .
C C32 0.5774(2) -0.0068(2) 0.53611(15) 0.0191(6) Uani d . . . 1 . .
C C33 0.52080(19) -0.0375(2) 0.48744(14) 0.0206(6) Uani d . . . 1 . .
C C34 0.47492(19) -0.1248(2) 0.49412(14) 0.0211(6) Uani d . . . 1 . .
C C35 0.48792(19) -0.1822(2) 0.54813(14) 0.0203(6) Uani d . . . 1 . .
C C36 0.54754(17) -0.15034(19) 0.59492(13) 0.0163(5) Uani d . . . 1 . .
C C37 0.74905(17) -0.11189(18) 0.63531(13) 0.0144(5) Uani d . . . 1 . .
C C38 0.76711(17) -0.19724(19) 0.67119(13) 0.0151(5) Uani d . . . 1 . .
C C39 0.83065(19) -0.26641(19) 0.65360(14) 0.0187(5) Uani d . . . 1 . .
C C40 0.87884(18) -0.2538(2) 0.59751(13) 0.0190(5) Uani d . . . 1 . .
C C41 0.86377(18) -0.1706(2) 0.56037(13) 0.0181(5) Uani d . . . 1 . .
C C42 0.80037(17) -0.1032(2) 0.57964(13) 0.0172(5) Uani d . . . 1 . .
C C24 0.67210(19) -0.0423(2) 0.87306(14) 0.0202(6) Uani d . . . 1 . .
H H24A 0.67 -0.0935 0.9073 0.024 Uiso calc U . R 1 . .
H H24B 0.6563 0.0229 0.892 0.024 Uiso calc U . R 1 . .
F F24 0.44554(13) -0.26966(12) 0.55357(9) 0.0311(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C5 . 1.350(3) ?
O1 C1 . 1.302(3) ?
O1 C2 . 1.465(3) ?
C1 O3 . 1.242(3) ?
C1 O2 . 1.301(3) ?
B1 O3 . 1.591(4) ?
B1 C4 . 1.629(4) ?
B1 C10 . 1.632(4) ?
B1 C16 . 1.634(4) ?
F2 C6 . 1.345(3) ?
O2 C3 . 1.468(3) ?
C2 C3 . 1.511(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
B2 O6 . 1.583(3) ?
B2 C25 . 1.626(4) ?
B2 C31 . 1.628(4) ?
B2 C37 . 1.635(4) ?
F3 C7 . 1.344(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
F4 C8 . 1.346(3) ?
O4 C22 . 1.295(3) ?
O4 C24 . 1.467(3) ?
C4 C9 . 1.385(4) ?
C4 C5 . 1.391(4) ?
F5 C9 . 1.343(3) ?
O5 C22 . 1.307(3) ?
O5 C23 . 1.472(3) ?
C5 C6 . 1.384(4) ?
F6 C11 . 1.354(3) ?
O6 C22 . 1.241(3) ?
C6 C7 . 1.374(4) ?
F7 C12 . 1.347(3) ?
C7 C8 . 1.368(4) ?
C8 C9 . 1.386(4) ?
F8 C13 . 1.343(3) ?
F9 C14 . 1.346(4) ?
C10 C11 . 1.389(4) ?
C10 C15 . 1.392(4) ?
F10 C15 . 1.355(3) ?
C11 C12 . 1.381(4) ?
F11 C17 . 1.348(3) ?
C13 C14 . 1.373(4) ?
C13 C12 . 1.375(4) ?
F13 C19 . 1.341(3) ?
F12 C18 . 1.349(3) ?
C16 C17 . 1.388(4) ?
C16 C21 . 1.390(4) ?
F16 C26 . 1.348(3) ?
C15 C14 . 1.378(4) ?
F15 C21 . 1.346(3) ?
F14 C20 . 1.343(3) ?
C18 C19 . 1.371(4) ?
C18 C17 . 1.379(4) ?
F18 C28 . 1.345(3) ?
F17 C27 . 1.334(3) ?
C19 C20 . 1.372(4) ?
F19 C29 . 1.353(3) ?
C20 C21 . 1.389(4) ?
F20 C30 . 1.344(3) ?
F21 C32 . 1.351(3) ?
C23 C24 . 1.512(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
F23 C34 . 1.349(3) ?
F22 C33 . 1.352(3) ?
C25 C26 . 1.385(4) ?
C25 C30 . 1.396(4) ?
F25 C36 . 1.351(3) ?
C26 C27 . 1.387(4) ?
F26 C38 . 1.347(3) ?
C27 C28 . 1.375(4) ?
F27 C39 . 1.345(3) ?
C28 C29 . 1.371(4) ?
F28 C40 . 1.342(3) ?
C29 C30 . 1.382(4) ?
F29 C41 . 1.345(3) ?
F30 C42 . 1.358(3) ?
C31 C32 . 1.386(4) ?
C31 C36 . 1.386(4) ?
C32 C33 . 1.379(4) ?
C33 C34 . 1.369(4) ?
C34 C35 . 1.373(4) ?
C35 F24 . 1.343(3) ?
C35 C36 . 1.385(4) ?
C37 C42 . 1.389(4) ?
C37 C38 . 1.395(4) ?
C38 C39 . 1.380(4) ?
C39 C40 . 1.377(4) ?
C40 C41 . 1.378(4) ?
C41 C42 . 1.373(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C2 . . 108.3(2) ?
O3 C1 O2 . . 120.7(2) ?
O3 C1 O1 . . 123.7(2) ?
O2 C1 O1 . . 115.6(2) ?
O3 B1 C4 . . 102.7(2) ?
O3 B1 C10 . . 110.7(2) ?
C4 B1 C10 . . 117.2(2) ?
O3 B1 C16 . . 104.61(19) ?
C4 B1 C16 . . 116.3(2) ?
C10 B1 C16 . . 104.7(2) ?
C1 O2 C3 . . 107.6(2) ?
O1 C2 C3 . . 102.5(2) ?
O1 C2 H2A . . 111.3 ?
C3 C2 H2A . . 111.3 ?
O1 C2 H2B . . 111.3 ?
C3 C2 H2B . . 111.3 ?
H2A C2 H2B . . 109.2 ?
O6 B2 C25 . . 103.1(2) ?
O6 B2 C31 . . 103.9(2) ?
C25 B2 C31 . . 115.9(2) ?
O6 B2 C37 . . 110.8(2) ?
C25 B2 C37 . . 117.2(2) ?
C31 B2 C37 . . 105.2(2) ?
C1 O3 B1 . . 122.0(2) ?
O2 C3 C2 . . 103.3(2) ?
O2 C3 H3A . . 111.1 ?
C2 C3 H3A . . 111.1 ?
O2 C3 H3B . . 111.1 ?
C2 C3 H3B . . 111.1 ?
H3A C3 H3B . . 109.1 ?
C22 O4 C24 . . 107.4(2) ?
C9 C4 C5 . . 114.3(2) ?
C9 C4 B1 . . 125.7(2) ?
C5 C4 B1 . . 119.4(2) ?
C22 O5 C23 . . 107.3(2) ?
F1 C5 C6 . . 116.3(2) ?
F1 C5 C4 . . 119.8(2) ?
C6 C5 C4 . . 123.9(3) ?
C22 O6 B2 . . 122.9(2) ?
F2 C6 C7 . . 119.8(2) ?
F2 C6 C5 . . 121.2(3) ?
C7 C6 C5 . . 119.0(3) ?
F3 C7 C8 . . 120.5(3) ?
F3 C7 C6 . . 119.8(3) ?
C8 C7 C6 . . 119.7(3) ?
F4 C8 C7 . . 119.9(3) ?
F4 C8 C9 . . 120.3(3) ?
C7 C8 C9 . . 119.8(3) ?
F5 C9 C4 . . 121.1(2) ?
F5 C9 C8 . . 115.5(2) ?
C4 C9 C8 . . 123.3(3) ?
C11 C10 C15 . . 113.7(2) ?
C11 C10 B1 . . 127.1(2) ?
C15 C10 B1 . . 118.8(2) ?
F6 C11 C12 . . 115.6(2) ?
F6 C11 C10 . . 120.7(2) ?
C12 C11 C10 . . 123.8(3) ?
F8 C13 C14 . . 120.5(3) ?
F8 C13 C12 . . 120.3(3) ?
C14 C13 C12 . . 119.2(3) ?
F7 C12 C13 . . 119.8(3) ?
F7 C12 C11 . . 120.4(3) ?
C13 C12 C11 . . 119.7(3) ?
C17 C16 C21 . . 114.5(2) ?
C17 C16 B1 . . 120.0(2) ?
C21 C16 B1 . . 124.8(2) ?
F10 C15 C14 . . 116.7(3) ?
F10 C15 C10 . . 119.0(2) ?
C14 C15 C10 . . 124.4(3) ?
F9 C14 C13 . . 120.1(3) ?
F9 C14 C15 . . 120.7(3) ?
C13 C14 C15 . . 119.2(3) ?
F12 C18 C19 . . 119.2(2) ?
F12 C18 C17 . . 121.2(2) ?
C19 C18 C17 . . 119.6(2) ?
F11 C17 C18 . . 116.5(2) ?
F11 C17 C16 . . 119.8(2) ?
C18 C17 C16 . . 123.7(2) ?
F13 C19 C18 . . 119.5(2) ?
F13 C19 C20 . . 120.9(3) ?
C18 C19 C20 . . 119.6(3) ?
F14 C20 C19 . . 119.8(3) ?
F14 C20 C21 . . 120.7(3) ?
C19 C20 C21 . . 119.4(3) ?
F15 C21 C20 . . 115.7(3) ?
F15 C21 C16 . . 121.0(3) ?
C20 C21 C16 . . 123.3(3) ?
O5 C23 C24 . . 101.8(2) ?
O5 C23 H23A . . 111.4 ?
C24 C23 H23A . . 111.4 ?
O5 C23 H23B . . 111.4 ?
C24 C23 H23B . . 111.4 ?
H23A C23 H23B . . 109.3 ?
O6 C22 O4 . . 121.2(2) ?
O6 C22 O5 . . 123.1(2) ?
O4 C22 O5 . . 115.7(2) ?
C26 C25 C30 . . 114.2(2) ?
C26 C25 B2 . . 125.8(2) ?
C30 C25 B2 . . 119.5(2) ?
F16 C26 C25 . . 120.9(2) ?
F16 C26 C27 . . 115.2(2) ?
C25 C26 C27 . . 123.9(3) ?
F17 C27 C28 . . 120.1(3) ?
F17 C27 C26 . . 120.6(3) ?
C28 C27 C26 . . 119.3(3) ?
F18 C28 C29 . . 120.2(3) ?
F18 C28 C27 . . 120.3(3) ?
C29 C28 C27 . . 119.4(3) ?
F19 C29 C28 . . 119.7(3) ?
F19 C29 C30 . . 120.5(3) ?
C28 C29 C30 . . 119.8(3) ?
F20 C30 C29 . . 116.7(2) ?
F20 C30 C25 . . 119.9(2) ?
C29 C30 C25 . . 123.4(3) ?
C32 C31 C36 . . 114.3(2) ?
C32 C31 B2 . . 125.2(2) ?
C36 C31 B2 . . 120.1(2) ?
F21 C32 C33 . . 115.7(3) ?
F21 C32 C31 . . 120.6(3) ?
C33 C32 C31 . . 123.7(3) ?
F22 C33 C34 . . 120.1(3) ?
F22 C33 C32 . . 120.5(3) ?
C34 C33 C32 . . 119.5(3) ?
F23 C34 C33 . . 120.4(3) ?
F23 C34 C35 . . 119.9(3) ?
C33 C34 C35 . . 119.7(3) ?
F24 C35 C34 . . 119.7(3) ?
F24 C35 C36 . . 121.2(2) ?
C34 C35 C36 . . 119.1(3) ?
F25 C36 C35 . . 116.2(2) ?
F25 C36 C31 . . 120.1(2) ?
C35 C36 C31 . . 123.7(2) ?
C42 C37 C38 . . 113.8(2) ?
C42 C37 B2 . . 118.6(2) ?
C38 C37 B2 . . 127.0(2) ?
F26 C38 C39 . . 115.8(2) ?
F26 C38 C37 . . 120.9(2) ?
C39 C38 C37 . . 123.3(3) ?
F27 C39 C40 . . 119.9(2) ?
F27 C39 C38 . . 120.0(2) ?
C40 C39 C38 . . 120.0(2) ?
F28 C40 C39 . . 120.9(2) ?
F28 C40 C41 . . 120.1(2) ?
C39 C40 C41 . . 119.0(3) ?
F29 C41 C42 . . 121.4(2) ?
F29 C41 C40 . . 119.3(2) ?
C42 C41 C40 . . 119.3(2) ?
F30 C42 C41 . . 116.3(2) ?
F30 C42 C37 . . 119.1(2) ?
C41 C42 C37 . . 124.6(2) ?
O4 C24 C23 . . 102.8(2) ?
O4 C24 H24A . . 111.2 ?
C23 C24 H24A . . 111.2 ?
O4 C24 H24B . . 111.2 ?
C23 C24 H24B . . 111.2 ?
H24A C24 H24B . . 109.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 O1 C1 O3 . . . . 175.0(2) ?
C2 O1 C1 O2 . . . . -5.4(3) ?
O3 C1 O2 C3 . . . . 173.8(2) ?
O1 C1 O2 C3 . . . . -5.8(3) ?
C1 O1 C2 C3 . . . . 13.5(3) ?
O2 C1 O3 B1 . . . . -177.8(2) ?
O1 C1 O3 B1 . . . . 1.7(3) ?
C4 B1 O3 C1 . . . . 60.9(3) ?
C10 B1 O3 C1 . . . . -64.9(3) ?
C16 B1 O3 C1 . . . . -177.2(2) ?
C1 O2 C3 C2 . . . . 13.8(3) ?
O1 C2 C3 O2 . . . . -16.0(3) ?
O3 B1 C4 C9 . . . . -107.5(3) ?
C10 B1 C4 C9 . . . . 14.1(4) ?
C16 B1 C4 C9 . . . . 139.0(3) ?
O3 B1 C4 C5 . . . . 62.5(3) ?
C10 B1 C4 C5 . . . . -175.9(3) ?
C16 B1 C4 C5 . . . . -51.0(3) ?
C9 C4 C5 F1 . . . . 178.9(2) ?
B1 C4 C5 F1 . . . . 7.8(4) ?
C9 C4 C5 C6 . . . . -0.3(4) ?
B1 C4 C5 C6 . . . . -171.4(3) ?
C25 B2 O6 C22 . . . . -63.4(3) ?
C31 B2 O6 C22 . . . . 175.3(2) ?
C37 B2 O6 C22 . . . . 62.7(3) ?
F1 C5 C6 F2 . . . . 1.7(4) ?
C4 C5 C6 F2 . . . . -179.0(3) ?
F1 C5 C6 C7 . . . . -178.7(3) ?
C4 C5 C6 C7 . . . . 0.6(4) ?
F2 C6 C7 F3 . . . . -0.1(4) ?
C5 C6 C7 F3 . . . . -179.7(3) ?
F2 C6 C7 C8 . . . . 179.2(3) ?
C5 C6 C7 C8 . . . . -0.4(4) ?
F3 C7 C8 F4 . . . . -1.9(4) ?
C6 C7 C8 F4 . . . . 178.8(3) ?
F3 C7 C8 C9 . . . . 179.2(3) ?
C6 C7 C8 C9 . . . . -0.1(5) ?
C5 C4 C9 F5 . . . . -178.1(3) ?
B1 C4 C9 F5 . . . . -7.6(4) ?
C5 C4 C9 C8 . . . . -0.2(4) ?
B1 C4 C9 C8 . . . . 170.2(3) ?
F4 C8 C9 F5 . . . . -0.6(4) ?
C7 C8 C9 F5 . . . . 178.4(3) ?
F4 C8 C9 C4 . . . . -178.5(3) ?
C7 C8 C9 C4 . . . . 0.4(5) ?
O3 B1 C10 C11 . . . . -9.2(4) ?
C4 B1 C10 C11 . . . . -126.5(3) ?
C16 B1 C10 C11 . . . . 103.0(3) ?
O3 B1 C10 C15 . . . . 178.8(2) ?
C4 B1 C10 C15 . . . . 61.6(3) ?
C16 B1 C10 C15 . . . . -68.9(3) ?
C15 C10 C11 F6 . . . . 178.2(2) ?
B1 C10 C11 F6 . . . . 5.9(4) ?
C15 C10 C11 C12 . . . . -1.8(4) ?
B1 C10 C11 C12 . . . . -174.0(3) ?
F8 C13 C12 F7 . . . . 0.7(4) ?
C14 C13 C12 F7 . . . . -179.9(3) ?
F8 C13 C12 C11 . . . . -178.8(3) ?
C14 C13 C12 C11 . . . . 0.6(4) ?
F6 C11 C12 F7 . . . . 1.4(4) ?
C10 C11 C12 F7 . . . . -178.6(3) ?
F6 C11 C12 C13 . . . . -179.1(2) ?
C10 C11 C12 C13 . . . . 0.8(4) ?
O3 B1 C16 C17 . . . . 50.0(3) ?
C4 B1 C16 C17 . . . . 162.5(2) ?
C10 B1 C16 C17 . . . . -66.5(3) ?
O3 B1 C16 C21 . . . . -140.7(2) ?
C4 B1 C16 C21 . . . . -28.2(4) ?
C10 B1 C16 C21 . . . . 102.8(3) ?
C11 C10 C15 F10 . . . . -178.5(2) ?
B1 C10 C15 F10 . . . . -5.5(4) ?
C11 C10 C15 C14 . . . . 1.4(4) ?
B1 C10 C15 C14 . . . . 174.4(3) ?
F8 C13 C14 F9 . . . . -1.8(4) ?
C12 C13 C14 F9 . . . . 178.8(3) ?
F8 C13 C14 C15 . . . . 178.5(3) ?
C12 C13 C14 C15 . . . . -0.9(4) ?
F10 C15 C14 F9 . . . . 0.0(4) ?
C10 C15 C14 F9 . . . . -179.8(3) ?
F10 C15 C14 C13 . . . . 179.7(3) ?
C10 C15 C14 C13 . . . . -0.1(4) ?
F12 C18 C17 F11 . . . . -1.7(4) ?
C19 C18 C17 F11 . . . . 175.4(2) ?
F12 C18 C17 C16 . . . . -178.9(2) ?
C19 C18 C17 C16 . . . . -1.7(4) ?
C21 C16 C17 F11 . . . . -175.8(2) ?
B1 C16 C17 F11 . . . . -5.5(4) ?
C21 C16 C17 C18 . . . . 1.2(4) ?
B1 C16 C17 C18 . . . . 171.6(2) ?
F12 C18 C19 F13 . . . . 0.0(4) ?
C17 C18 C19 F13 . . . . -177.2(2) ?
F12 C18 C19 C20 . . . . 177.8(2) ?
C17 C18 C19 C20 . . . . 0.6(4) ?
F13 C19 C20 F14 . . . . 0.7(4) ?
C18 C19 C20 F14 . . . . -177.1(3) ?
F13 C19 C20 C21 . . . . 178.7(3) ?
C18 C19 C20 C21 . . . . 0.9(4) ?
F14 C20 C21 F15 . . . . -1.5(4) ?
C19 C20 C21 F15 . . . . -179.5(2) ?
F14 C20 C21 C16 . . . . 176.5(3) ?
C19 C20 C21 C16 . . . . -1.5(4) ?
C17 C16 C21 F15 . . . . 178.3(2) ?
B1 C16 C21 F15 . . . . 8.5(4) ?
C17 C16 C21 C20 . . . . 0.4(4) ?
B1 C16 C21 C20 . . . . -169.4(3) ?
C22 O5 C23 C24 . . . . -19.0(3) ?
B2 O6 C22 O4 . . . . 179.9(2) ?
B2 O6 C22 O5 . . . . 0.4(4) ?
C24 O4 C22 O6 . . . . -173.4(2) ?
C24 O4 C22 O5 . . . . 6.2(3) ?
C23 O5 C22 O6 . . . . -171.6(2) ?
C23 O5 C22 O4 . . . . 8.8(3) ?
O6 B2 C25 C26 . . . . 108.7(3) ?
C31 B2 C25 C26 . . . . -138.5(3) ?
C37 B2 C25 C26 . . . . -13.2(4) ?
O6 B2 C25 C30 . . . . -63.3(3) ?
C31 B2 C25 C30 . . . . 49.4(3) ?
C37 B2 C25 C30 . . . . 174.8(2) ?
C30 C25 C26 F16 . . . . 177.9(2) ?
B2 C25 C26 F16 . . . . 5.5(4) ?
C30 C25 C26 C27 . . . . -0.2(4) ?
B2 C25 C26 C27 . . . . -172.6(3) ?
F16 C26 C27 F17 . . . . -0.5(4) ?
C25 C26 C27 F17 . . . . 177.7(3) ?
F16 C26 C27 C28 . . . . -178.8(3) ?
C25 C26 C27 C28 . . . . -0.6(5) ?
F17 C27 C28 F18 . . . . 1.0(4) ?
C26 C27 C28 F18 . . . . 179.3(3) ?
F17 C27 C28 C29 . . . . -177.7(3) ?
C26 C27 C28 C29 . . . . 0.7(4) ?
F18 C28 C29 F19 . . . . -0.5(4) ?
C27 C28 C29 F19 . . . . 178.1(3) ?
F18 C28 C29 C30 . . . . -178.5(3) ?
C27 C28 C29 C30 . . . . 0.1(5) ?
F19 C29 C30 F20 . . . . 0.3(4) ?
C28 C29 C30 F20 . . . . 178.3(3) ?
F19 C29 C30 C25 . . . . -179.0(3) ?
C28 C29 C30 C25 . . . . -1.0(5) ?
C26 C25 C30 F20 . . . . -178.3(2) ?
B2 C25 C30 F20 . . . . -5.4(4) ?
C26 C25 C30 C29 . . . . 1.1(4) ?
B2 C25 C30 C29 . . . . 174.0(3) ?
O6 B2 C31 C32 . . . . 139.2(3) ?
C25 B2 C31 C32 . . . . 26.9(4) ?
C37 B2 C31 C32 . . . . -104.4(3) ?
O6 B2 C31 C36 . . . . -48.9(3) ?
C25 B2 C31 C36 . . . . -161.2(2) ?
C37 B2 C31 C36 . . . . 67.6(3) ?
C36 C31 C32 F21 . . . . -178.7(2) ?
B2 C31 C32 F21 . . . . -6.3(4) ?
C36 C31 C32 C33 . . . . 0.6(4) ?
B2 C31 C32 C33 . . . . 173.0(3) ?
F21 C32 C33 F22 . . . . 1.8(4) ?
C31 C32 C33 F22 . . . . -177.6(3) ?
F21 C32 C33 C34 . . . . -178.9(2) ?
C31 C32 C33 C34 . . . . 1.8(4) ?
F22 C33 C34 F23 . . . . -2.6(4) ?
C32 C33 C34 F23 . . . . 178.0(3) ?
F22 C33 C34 C35 . . . . 177.3(3) ?
C32 C33 C34 C35 . . . . -2.1(4) ?
F23 C34 C35 F24 . . . . 2.4(4) ?
C33 C34 C35 F24 . . . . -177.5(3) ?
F23 C34 C35 C36 . . . . 179.9(2) ?
C33 C34 C35 C36 . . . . 0.0(4) ?
F24 C35 C36 F25 . . . . 1.5(4) ?
C34 C35 C36 F25 . . . . -175.9(2) ?
F24 C35 C36 C31 . . . . -180.0(2) ?
C34 C35 C36 C31 . . . . 2.7(4) ?
C32 C31 C36 F25 . . . . 175.6(2) ?
B2 C31 C36 F25 . . . . 2.9(4) ?
C32 C31 C36 C35 . . . . -2.9(4) ?
B2 C31 C36 C35 . . . . -175.6(3) ?
O6 B2 C37 C42 . . . . -179.6(2) ?
C25 B2 C37 C42 . . . . -61.8(3) ?
C31 B2 C37 C42 . . . . 68.7(3) ?
O6 B2 C37 C38 . . . . 9.9(4) ?
C25 B2 C37 C38 . . . . 127.7(3) ?
C31 B2 C37 C38 . . . . -101.8(3) ?
C42 C37 C38 F26 . . . . -178.1(2) ?
B2 C37 C38 F26 . . . . -7.2(4) ?
C42 C37 C38 C39 . . . . 0.6(4) ?
B2 C37 C38 C39 . . . . 171.5(3) ?
F26 C38 C39 F27 . . . . -0.2(4) ?
C37 C38 C39 F27 . . . . -178.9(2) ?
F26 C38 C39 C40 . . . . 177.6(2) ?
C37 C38 C39 C40 . . . . -1.2(4) ?
F27 C39 C40 F28 . . . . 0.3(4) ?
C38 C39 C40 F28 . . . . -177.5(2) ?
F27 C39 C40 C41 . . . . 179.0(2) ?
C38 C39 C40 C41 . . . . 1.3(4) ?
F28 C40 C41 F29 . . . . -0.8(4) ?
C39 C40 C41 F29 . . . . -179.5(2) ?
F28 C40 C41 C42 . . . . 177.8(2) ?
C39 C40 C41 C42 . . . . -0.9(4) ?
F29 C41 C42 F30 . . . . 0.3(4) ?
C40 C41 C42 F30 . . . . -178.2(2) ?
F29 C41 C42 C37 . . . . 179.0(2) ?
C40 C41 C42 C37 . . . . 0.4(4) ?
C38 C37 C42 F30 . . . . 178.4(2) ?
B2 C37 C42 F30 . . . . 6.7(4) ?
C38 C37 C42 C41 . . . . -0.3(4) ?
B2 C37 C42 C41 . . . . -172.0(3) ?
C22 O4 C24 C23 . . . . -17.7(2) ?
O5 C23 C24 O4 . . . . 21.4(2) ?

####################################################################### 
# 
# 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_kpku20170110_BCF_PO_05
_database_code_depnum_ccdc_archive 'CCDC 1995506'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H6 B F15 O'
_chemical_formula_sum            'C21 H6 B F15 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         570.07

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_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                   11.5139(8)
_cell_length_b                   9.2262(6)
_cell_length_c                   19.1731(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.084(3)
_cell_angle_gamma                90
_cell_volume                     2036.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9037
_cell_measurement_theta_min      2.8291
_cell_measurement_theta_max      27.4696
_cell_measurement_temperature    140.(2)

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.074
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120

_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      140.(2)

_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 ventrue'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            56448
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_full        27.11
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_special_details          
;
;

_reflns_number_total             4461
_reflns_number_gt                3141
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1495
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_number_reflns         4461
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+1.9126P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.35000(13) 0.10762(17) 0.66239(8) 0.0270(4) Uani d . . . 1 . .
C C1 0.3967(2) 0.2884(3) 0.76970(14) 0.0272(6) Uani d . . . 1 . .
H H1 0.3206 0.3132 0.7548 0.033 Uiso calc U . R 1 . .
O O1 0.48039(15) 0.3169(2) 0.73134(9) 0.0217(4) Uani d . . . 1 . .
B B1 0.4787(2) 0.3807(3) 0.65230(14) 0.0206(6) Uani d . . . 1 . .
F F2 0.13990(14) 0.05206(17) 0.60997(8) 0.0320(4) Uani d . . . 1 . .
C C2 0.4122(3) 0.2176(3) 0.83717(14) 0.0339(7) Uani d . . . 1 . .
H H2A 0.3722 0.1226 0.8359 0.041 Uiso calc U . R 1 . .
H H2B 0.3738 0.2772 0.8733 0.041 Uiso calc U . R 1 . .
F F3 0.02763(13) 0.25499(19) 0.53168(9) 0.0351(4) Uani d . . . 1 . .
C C3 0.5361(3) 0.1934(5) 0.85848(18) 0.0597(12) Uani d . . . 1 . .
H H3A 0.5754 0.1348 0.823 0.089 Uiso calc U . R 1 . .
H H3B 0.5382 0.1425 0.9033 0.089 Uiso calc U . R 1 . .
H H3C 0.5755 0.2871 0.863 0.089 Uiso calc U . R 1 . .
F F4 0.12849(14) 0.51842(19) 0.51061(9) 0.0340(4) Uani d . . . 1 . .
C C4 0.3507(2) 0.3486(3) 0.61943(13) 0.0192(5) Uani d . . . 1 . .
C C5 0.2966(2) 0.2153(3) 0.62610(13) 0.0213(5) Uani d . . . 1 . .
F F5 0.33199(14) 0.58078(17) 0.56658(8) 0.0296(4) Uani d . . . 1 . .
C C6 0.1889(2) 0.1819(3) 0.59861(13) 0.0241(6) Uani d . . . 1 . .
F F6 0.70995(14) 0.3385(2) 0.71036(8) 0.0345(4) Uani d . . . 1 . .
C C7 0.1315(2) 0.2837(3) 0.55956(13) 0.0241(6) Uani d . . . 1 . .
F F7 0.88002(14) 0.1764(2) 0.65742(9) 0.0416(5) Uani d . . . 1 . .
C C8 0.1822(2) 0.4174(3) 0.54941(13) 0.0237(6) Uani d . . . 1 . .
F F8 0.85181(14) 0.04036(19) 0.53283(9) 0.0361(4) Uani d . . . 1 . .
F F9 0.64897(15) 0.0742(2) 0.46084(9) 0.0377(4) Uani d . . . 1 . .
C C9 0.2888(2) 0.4477(3) 0.57952(13) 0.0220(6) Uani d . . . 1 . .
C C10 0.5818(2) 0.2864(3) 0.61655(12) 0.0192(5) Uani d . . . 1 . .
F F10 0.47693(13) 0.23022(19) 0.51294(8) 0.0303(4) Uani d . . . 1 . .
C C11 0.6892(2) 0.2700(3) 0.64901(13) 0.0235(6) Uani d . . . 1 . .
F F11 0.34697(13) 0.58080(17) 0.73808(8) 0.0295(4) Uani d . . . 1 . .
C C12 0.7795(2) 0.1902(3) 0.62216(14) 0.0259(6) Uani d . . . 1 . .
F F12 0.39533(15) 0.85843(18) 0.76349(9) 0.0368(4) Uani d . . . 1 . .
C C13 0.7662(2) 0.1222(3) 0.55910(14) 0.0256(6) Uani d . . . 1 . .
F F13 0.58036(15) 0.98738(18) 0.70074(10) 0.0411(5) Uani d . . . 1 . .
C C14 0.6628(2) 0.1372(3) 0.52369(14) 0.0252(6) Uani d . . . 1 . .
F F14 0.71273(15) 0.83271(19) 0.60946(11) 0.0462(5) Uani d . . . 1 . .
C C15 0.5738(2) 0.2188(3) 0.55241(13) 0.0216(5) Uani d . . . 1 . .
F F15 0.66996(15) 0.55724(18) 0.58560(9) 0.0376(4) Uani d . . . 1 . .
C C16 0.5085(2) 0.5512(3) 0.66306(12) 0.0200(5) Uani d . . . 1 . .
C C17 0.4422(2) 0.6385(3) 0.70645(13) 0.0215(5) Uani d . . . 1 . .
C C18 0.4632(2) 0.7815(3) 0.71960(14) 0.0251(6) Uani d . . . 1 . .
C C19 0.5562(2) 0.8487(3) 0.68803(15) 0.0270(6) Uani d . . . 1 . .
C C20 0.6234(2) 0.7691(3) 0.64249(15) 0.0272(6) Uani d . . . 1 . .
C C21 0.5994(2) 0.6251(3) 0.63116(14) 0.0240(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C5 . 1.359(3) ?
C1 O1 . 1.241(3) ?
C1 C2 . 1.460(4) ?
C1 H1 . 0.95 ?
O1 B1 . 1.626(3) ?
B1 C16 . 1.623(4) ?
B1 C10 . 1.624(4) ?
B1 C4 . 1.629(4) ?
F2 C6 . 1.342(3) ?
C2 C3 . 1.500(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
F3 C7 . 1.336(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
F4 C8 . 1.343(3) ?
C4 C5 . 1.385(4) ?
C4 C9 . 1.388(4) ?
C5 C6 . 1.382(4) ?
F5 C9 . 1.348(3) ?
C6 C7 . 1.371(4) ?
F6 C11 . 1.356(3) ?
C7 C8 . 1.378(4) ?
F7 C12 . 1.346(3) ?
C8 C9 . 1.384(4) ?
F8 C13 . 1.340(3) ?
F9 C14 . 1.347(3) ?
C10 C15 . 1.382(4) ?
C10 C11 . 1.392(4) ?
F10 C15 . 1.351(3) ?
C11 C12 . 1.374(4) ?
F11 C17 . 1.362(3) ?
C12 C13 . 1.371(4) ?
F12 C18 . 1.351(3) ?
C13 C14 . 1.376(4) ?
F13 C19 . 1.331(3) ?
C14 C15 . 1.387(4) ?
F14 C20 . 1.343(3) ?
F15 C21 . 1.348(3) ?
C16 C17 . 1.388(4) ?
C16 C21 . 1.392(3) ?
C17 C18 . 1.364(4) ?
C18 C19 . 1.379(4) ?
C19 C20 . 1.379(4) ?
C20 C21 . 1.374(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C2 . . 121.8(3) ?
O1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C1 O1 B1 . . 128.4(2) ?
C16 B1 C10 . . 114.7(2) ?
C16 B1 O1 . . 103.30(19) ?
C10 B1 O1 . . 101.07(19) ?
C16 B1 C4 . . 114.6(2) ?
C10 B1 C4 . . 113.6(2) ?
O1 B1 C4 . . 107.73(19) ?
C1 C2 C3 . . 115.0(3) ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2A . . 108.5 ?
C1 C2 H2B . . 108.5 ?
C3 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C5 C4 C9 . . 113.9(2) ?
C5 C4 B1 . . 122.2(2) ?
C9 C4 B1 . . 123.9(2) ?
F1 C5 C6 . . 115.9(2) ?
F1 C5 C4 . . 119.5(2) ?
C6 C5 C4 . . 124.5(2) ?
F2 C6 C7 . . 119.9(2) ?
F2 C6 C5 . . 121.0(2) ?
C7 C6 C5 . . 119.2(2) ?
F3 C7 C6 . . 120.9(3) ?
F3 C7 C8 . . 120.0(2) ?
C6 C7 C8 . . 119.1(2) ?
F4 C8 C7 . . 120.3(2) ?
F4 C8 C9 . . 119.9(2) ?
C7 C8 C9 . . 119.8(2) ?
F5 C9 C8 . . 115.7(2) ?
F5 C9 C4 . . 120.8(2) ?
C8 C9 C4 . . 123.5(2) ?
C15 C10 C11 . . 114.0(2) ?
C15 C10 B1 . . 124.7(2) ?
C11 C10 B1 . . 121.3(2) ?
F6 C11 C12 . . 116.3(2) ?
F6 C11 C10 . . 119.5(2) ?
C12 C11 C10 . . 124.2(2) ?
F7 C12 C13 . . 119.6(2) ?
F7 C12 C11 . . 120.9(2) ?
C13 C12 C11 . . 119.5(2) ?
F8 C13 C12 . . 120.5(2) ?
F8 C13 C14 . . 120.5(2) ?
C12 C13 C14 . . 119.0(2) ?
F9 C14 C13 . . 119.9(2) ?
F9 C14 C15 . . 120.2(2) ?
C13 C14 C15 . . 119.9(2) ?
F10 C15 C10 . . 121.2(2) ?
F10 C15 C14 . . 115.5(2) ?
C10 C15 C14 . . 123.4(2) ?
C17 C16 C21 . . 113.2(2) ?
C17 C16 B1 . . 121.5(2) ?
C21 C16 B1 . . 125.4(2) ?
F11 C17 C18 . . 116.0(2) ?
F11 C17 C16 . . 118.9(2) ?
C18 C17 C16 . . 125.1(2) ?
F12 C18 C17 . . 121.4(2) ?
F12 C18 C19 . . 119.2(2) ?
C17 C18 C19 . . 119.4(2) ?
F13 C19 C18 . . 120.9(3) ?
F13 C19 C20 . . 120.7(2) ?
C18 C19 C20 . . 118.4(3) ?
F14 C20 C21 . . 120.1(2) ?
F14 C20 C19 . . 119.8(3) ?
C21 C20 C19 . . 120.1(2) ?
F15 C21 C20 . . 115.5(2) ?
F15 C21 C16 . . 120.7(2) ?
C20 C21 C16 . . 123.8(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 O1 B1 . . . . 173.6(2) ?
C1 O1 B1 C16 . . . . 101.5(3) ?
C1 O1 B1 C10 . . . . -139.6(3) ?
C1 O1 B1 C4 . . . . -20.1(3) ?
O1 C1 C2 C3 . . . . 4.6(4) ?
C16 B1 C4 C5 . . . . -159.9(2) ?
C10 B1 C4 C5 . . . . 65.6(3) ?
O1 B1 C4 C5 . . . . -45.5(3) ?
C16 B1 C4 C9 . . . . 23.7(3) ?
C10 B1 C4 C9 . . . . -110.9(3) ?
O1 B1 C4 C9 . . . . 138.0(2) ?
C9 C4 C5 F1 . . . . 178.2(2) ?
B1 C4 C5 F1 . . . . 1.4(3) ?
C9 C4 C5 C6 . . . . -2.4(4) ?
B1 C4 C5 C6 . . . . -179.2(2) ?
F1 C5 C6 F2 . . . . 2.4(3) ?
C4 C5 C6 F2 . . . . -177.0(2) ?
F1 C5 C6 C7 . . . . -178.0(2) ?
C4 C5 C6 C7 . . . . 2.6(4) ?
F2 C6 C7 F3 . . . . -0.9(4) ?
C5 C6 C7 F3 . . . . 179.5(2) ?
F2 C6 C7 C8 . . . . 178.9(2) ?
C5 C6 C7 C8 . . . . -0.7(4) ?
F3 C7 C8 F4 . . . . -1.1(4) ?
C6 C7 C8 F4 . . . . 179.1(2) ?
F3 C7 C8 C9 . . . . 178.8(2) ?
C6 C7 C8 C9 . . . . -1.0(4) ?
F4 C8 C9 F5 . . . . -0.4(3) ?
C7 C8 C9 F5 . . . . 179.7(2) ?
F4 C8 C9 C4 . . . . -179.0(2) ?
C7 C8 C9 C4 . . . . 1.1(4) ?
C5 C4 C9 F5 . . . . -178.0(2) ?
B1 C4 C9 F5 . . . . -1.3(4) ?
C5 C4 C9 C8 . . . . 0.5(4) ?
B1 C4 C9 C8 . . . . 177.3(2) ?
C16 B1 C10 C15 . . . . -115.9(3) ?
O1 B1 C10 C15 . . . . 133.7(2) ?
C4 B1 C10 C15 . . . . 18.6(4) ?
C16 B1 C10 C11 . . . . 62.7(3) ?
O1 B1 C10 C11 . . . . -47.6(3) ?
C4 B1 C10 C11 . . . . -162.7(2) ?
C15 C10 C11 F6 . . . . 176.2(2) ?
B1 C10 C11 F6 . . . . -2.6(4) ?
C15 C10 C11 C12 . . . . -2.2(4) ?
B1 C10 C11 C12 . . . . 179.1(3) ?
F6 C11 C12 F7 . . . . 3.2(4) ?
C10 C11 C12 F7 . . . . -178.4(2) ?
F6 C11 C12 C13 . . . . -177.7(2) ?
C10 C11 C12 C13 . . . . 0.7(4) ?
F7 C12 C13 F8 . . . . 1.0(4) ?
C11 C12 C13 F8 . . . . -178.1(2) ?
F7 C12 C13 C14 . . . . 180.0(2) ?
C11 C12 C13 C14 . . . . 0.9(4) ?
F8 C13 C14 F9 . . . . -2.7(4) ?
C12 C13 C14 F9 . . . . 178.4(2) ?
F8 C13 C14 C15 . . . . 178.2(2) ?
C12 C13 C14 C15 . . . . -0.8(4) ?
C11 C10 C15 F10 . . . . -177.0(2) ?
B1 C10 C15 F10 . . . . 1.8(4) ?
C11 C10 C15 C14 . . . . 2.2(4) ?
B1 C10 C15 C14 . . . . -179.0(3) ?
F9 C14 C15 F10 . . . . -0.8(4) ?
C13 C14 C15 F10 . . . . 178.4(2) ?
F9 C14 C15 C10 . . . . 180.0(2) ?
C13 C14 C15 C10 . . . . -0.9(4) ?
C10 B1 C16 C17 . . . . -165.1(2) ?
O1 B1 C16 C17 . . . . -56.1(3) ?
C4 B1 C16 C17 . . . . 60.8(3) ?
C10 B1 C16 C21 . . . . 15.2(4) ?
O1 B1 C16 C21 . . . . 124.2(2) ?
C4 B1 C16 C21 . . . . -118.9(3) ?
C21 C16 C17 F11 . . . . 176.7(2) ?
B1 C16 C17 F11 . . . . -3.0(4) ?
C21 C16 C17 C18 . . . . -2.0(4) ?
B1 C16 C17 C18 . . . . 178.3(2) ?
F11 C17 C18 F12 . . . . 2.3(4) ?
C16 C17 C18 F12 . . . . -178.9(2) ?
F11 C17 C18 C19 . . . . -178.3(2) ?
C16 C17 C18 C19 . . . . 0.5(4) ?
F12 C18 C19 F13 . . . . 0.6(4) ?
C17 C18 C19 F13 . . . . -178.8(2) ?
F12 C18 C19 C20 . . . . -178.9(2) ?
C17 C18 C19 C20 . . . . 1.7(4) ?
F13 C19 C20 F14 . . . . -1.4(4) ?
C18 C19 C20 F14 . . . . 178.2(3) ?
F13 C19 C20 C21 . . . . 178.3(3) ?
C18 C19 C20 C21 . . . . -2.1(4) ?
F14 C20 C21 F15 . . . . -0.5(4) ?
C19 C20 C21 F15 . . . . 179.8(2) ?
F14 C20 C21 C16 . . . . -179.8(2) ?
C19 C20 C21 C16 . . . . 0.5(4) ?
C17 C16 C21 F15 . . . . -177.8(2) ?
B1 C16 C21 F15 . . . . 1.9(4) ?
C17 C16 C21 C20 . . . . 1.5(4) ?
B1 C16 C21 C20 . . . . -178.8(3) ?

####################################################################### 
# 
# 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_mo_kpku20161129_bcf_la_02_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1995502'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2018-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H8 B2 F30 O4'
_chemical_formula_sum            'C42 H8 B2 F30 O4'
_chemical_formula_weight         1168.10
_chemical_absolute_configuration unk
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   14.4480(8)
_cell_length_b                   14.6266(9)
_cell_length_c                   18.8637(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3986.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.542
_cell_measurement_theta_min      2.570
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.6915
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1342 before and 0.0961 after correction. The Ratio of minimum to maximum transmission is 0.9873. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67547
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.26
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                10746
_reflns_number_total             12232
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.8896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
F1 F 0.08214(8) 0.38521(7) 0.29171(6) 0.0212(2) Uani 1 d . . .
F2 F 0.02354(8) 0.53643(8) 0.35345(7) 0.0251(3) Uani 1 d . . .
F3 F -0.09441(10) 0.53026(8) 0.46607(7) 0.0275(3) Uani 1 d . . .
F4 F -0.15552(9) 0.36593(9) 0.51424(6) 0.0270(3) Uani 1 d . . .
F5 F -0.09773(8) 0.21082(8) 0.45307(6) 0.0214(2) Uani 1 d . . .
F6 F 0.09981(10) 0.22266(8) 0.48525(7) 0.0303(3) Uani 1 d . . .
F7 F 0.17511(10) 0.09610(10) 0.56696(7) 0.0351(3) Uani 1 d . . .
F8 F 0.19643(10) -0.07775(10) 0.52089(7) 0.0360(3) Uani 1 d . . .
F9 F 0.14342(11) -0.12225(9) 0.38706(8) 0.0395(4) Uani 1 d . . .
F10 F 0.06769(8) 0.00320(8) 0.30225(6) 0.0237(3) Uani 1 d . . .
F11 F -0.07399(8) 0.27615(7) 0.22387(6) 0.0200(2) Uani 1 d . . .
F12 F -0.22515(8) 0.21946(8) 0.15493(6) 0.0204(2) Uani 1 d . . .
F13 F -0.30516(7) 0.05596(8) 0.19006(6) 0.0218(2) Uani 1 d . . .
F14 F -0.23666(7) -0.04186(8) 0.30029(6) 0.0195(2) Uani 1 d . . .
F15 F -0.09578(8) 0.01815(8) 0.37549(6) 0.0199(2) Uani 1 d . . .
F16 F 0.59372(8) 0.30282(8) 0.03678(6) 0.0236(3) Uani 1 d . . .
F17 F 0.64556(10) 0.14434(9) -0.02330(7) 0.0307(3) Uani 1 d . . .
F18 F 0.58947(10) -0.01768(8) 0.03425(7) 0.0311(3) Uani 1 d . . .
F19 F 0.47964(9) -0.01736(8) 0.15112(7) 0.0285(3) Uani 1 d . . .
F20 F 0.42420(8) 0.13774(8) 0.20959(6) 0.0211(2) Uani 1 d . . .
F21 F 0.59644(8) 0.50665(8) 0.12508(6) 0.0210(2) Uani 1 d . . .
F22 F 0.73282(8) 0.56806(8) 0.20560(7) 0.0239(2) Uani 1 d . . .
F23 F 0.80709(8) 0.46126(9) 0.30933(6) 0.0243(3) Uani 1 d . . .
F24 F 0.73581(7) 0.29211(8) 0.33372(6) 0.0193(2) Uani 1 d . . .
F25 F 0.58517(7) 0.23666(7) 0.26428(6) 0.0194(2) Uani 1 d . . .
F26 F 0.43694(8) 0.51608(8) 0.19432(6) 0.0210(2) Uani 1 d . . .
F27 F 0.35577(10) 0.64085(9) 0.11248(7) 0.0332(3) Uani 1 d . . .
F28 F 0.29101(9) 0.59450(9) -0.01838(7) 0.0314(3) Uani 1 d . . .
F29 F 0.30849(9) 0.42077(9) -0.06434(6) 0.0302(3) Uani 1 d . . .
F30 F 0.39429(9) 0.29568(8) 0.01351(7) 0.0284(3) Uani 1 d . . .
O1 O 0.08439(8) 0.20095(9) 0.26795(6) 0.0133(2) Uani 1 d . . .
O2 O 0.21353(8) 0.25332(9) 0.31557(6) 0.0129(2) Uani 1 d . . .
O3 O 0.29236(8) 0.27113(9) 0.18147(6) 0.0130(2) Uani 1 d . . .
O4 O 0.42190(8) 0.32115(8) 0.22891(6) 0.0128(2) Uani 1 d . . .
C1 C -0.00307(11) 0.28876(12) 0.37077(9) 0.0125(3) Uani 1 d . . .
C2 C 0.02382(12) 0.37501(12) 0.34811(9) 0.0143(3) Uani 1 d . . .
C3 C -0.00489(12) 0.45571(12) 0.37927(10) 0.0162(3) Uani 1 d . . .
C4 C -0.06487(13) 0.45305(13) 0.43604(10) 0.0177(3) Uani 1 d . . .
C5 C -0.09563(13) 0.36947(13) 0.45963(9) 0.0171(3) Uani 1 d . . .
C6 C -0.06562(13) 0.29061(12) 0.42751(9) 0.0156(3) Uani 1 d . . .
C7 C 0.07525(12) 0.11861(12) 0.38963(9) 0.0135(3) Uani 1 d . . .
C8 C 0.10689(13) 0.13782(13) 0.45783(10) 0.0179(4) Uani 1 d . . .
C9 C 0.14671(14) 0.07326(15) 0.50175(10) 0.0211(4) Uani 1 d . . .
C10 C 0.15836(14) -0.01459(14) 0.47870(11) 0.0224(4) Uani 1 d . . .
C11 C 0.13152(14) -0.03714(14) 0.41057(11) 0.0219(4) Uani 1 d . . .
C12 C 0.09148(12) 0.02929(13) 0.36825(9) 0.0155(3) Uani 1 d . . .
C13 C -0.07342(11) 0.14883(11) 0.30122(9) 0.0112(3) Uani 1 d . . .
C14 C -0.11245(12) 0.19665(12) 0.24451(9) 0.0129(3) Uani 1 d . . .
C15 C -0.19031(12) 0.16879(12) 0.20755(9) 0.0141(3) Uani 1 d . . .
C16 C -0.23207(11) 0.08740(12) 0.22610(9) 0.0141(3) Uani 1 d . . .
C17 C -0.19737(12) 0.03860(12) 0.28232(9) 0.0149(3) Uani 1 d . . .
C18 C -0.12125(11) 0.07018(12) 0.31980(9) 0.0124(3) Uani 1 d . . .
C19 C 0.16234(11) 0.23509(11) 0.26104(9) 0.0114(3) Uani 1 d . . .
C20 C 0.29748(11) 0.30899(11) 0.30833(8) 0.0109(3) Uani 1 d . . .
H20 H 0.2804 0.3745 0.3159 0.013 Uiso 1 calc . . R
C21 C 0.33966(11) 0.29995(11) 0.23566(9) 0.0106(3) Uani 1 d . . .
C22 C 0.19213(10) 0.25650(12) 0.18623(8) 0.0107(3) Uani 1 d . . .
H22 H 0.1602 0.3138 0.1708 0.013 Uiso 1 calc . . R
C23 C 0.36293(13) 0.28043(15) 0.36683(9) 0.0211(4) Uani 1 d . . .
H23A H 0.3320 0.2871 0.4128 0.032 Uiso 1 calc . . GR
H23B H 0.4182 0.3192 0.3657 0.032 Uiso 1 calc . . GR
H23C H 0.3810 0.2165 0.3599 0.032 Uiso 1 calc . . GR
C24 C 0.16879(13) 0.18168(13) 0.13404(9) 0.0180(3) Uani 1 d . . .
H24A H 0.1912 0.1988 0.0868 0.027 Uiso 1 calc . . GR
H24B H 0.1016 0.1731 0.1325 0.027 Uiso 1 calc . . GR
H24C H 0.1985 0.1246 0.1489 0.027 Uiso 1 calc . . GR
C25 C 0.50467(11) 0.22912(12) 0.12462(9) 0.0139(3) Uani 1 d . . .
C26 C 0.56244(12) 0.22429(13) 0.06581(10) 0.0163(3) Uani 1 d . . .
C27 C 0.59045(14) 0.14391(13) 0.03411(10) 0.0196(4) Uani 1 d . . .
C28 C 0.56164(14) 0.06146(13) 0.06233(11) 0.0202(4) Uani 1 d . . .
C29 C 0.50528(13) 0.06247(12) 0.12174(10) 0.0182(4) Uani 1 d . . .
C30 C 0.47814(12) 0.14472(12) 0.15068(10) 0.0150(3) Uani 1 d . . .
C31 C 0.57977(11) 0.36978(12) 0.19280(9) 0.0122(3) Uani 1 d . . .
C32 C 0.62395(12) 0.45179(12) 0.17841(9) 0.0144(3) Uani 1 d . . .
C33 C 0.69798(12) 0.48419(12) 0.21794(10) 0.0164(3) Uani 1 d . . .
C34 C 0.73542(11) 0.43091(13) 0.27098(10) 0.0158(3) Uani 1 d . . .
C35 C 0.69787(12) 0.34614(12) 0.28443(9) 0.0140(3) Uani 1 d . . .
C36 C 0.62075(11) 0.31863(11) 0.24661(9) 0.0134(3) Uani 1 d . . .
C37 C 0.42666(11) 0.40080(12) 0.10698(9) 0.0123(3) Uani 1 d . . .
C38 C 0.41057(12) 0.49014(12) 0.12883(9) 0.0151(3) Uani 1 d . . .
C39 C 0.36724(13) 0.55600(13) 0.08833(10) 0.0191(4) Uani 1 d . . .
C40 C 0.33386(13) 0.53279(14) 0.02223(10) 0.0200(4) Uani 1 d . . .
C41 C 0.34391(13) 0.44427(14) -0.00094(9) 0.0189(4) Uani 1 d . . .
C42 C 0.38917(12) 0.38027(12) 0.04068(10) 0.0162(3) Uani 1 d . . .
B1 B 0.02051(13) 0.18856(13) 0.33785(10) 0.0118(3) Uani 1 d . . .
B2 B 0.48427(13) 0.33033(13) 0.15731(10) 0.0110(3) Uani 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 C2 1.365(2) . ?
F2 C3 1.342(2) . ?
F3 C4 1.333(2) . ?
F4 C5 1.346(2) . ?
F5 C6 1.345(2) . ?
F6 C8 1.348(2) . ?
F7 C9 1.339(2) . ?
F8 C10 1.338(2) . ?
F9 C11 1.333(2) . ?
F10 C12 1.347(2) . ?
F11 C14 1.3463(19) . ?
F12 C15 1.3372(19) . ?
F13 C16 1.3375(19) . ?
F14 C17 1.350(2) . ?
F15 C18 1.3484(19) . ?
F16 C26 1.350(2) . ?
F17 C27 1.344(2) . ?
F18 C28 1.335(2) . ?
F19 C29 1.345(2) . ?
F20 C30 1.361(2) . ?
F21 C32 1.347(2) . ?
F22 C33 1.346(2) . ?
F23 C34 1.3388(19) . ?
F24 C35 1.338(2) . ?
F25 C36 1.346(2) . ?
F26 C38 1.347(2) . ?
F27 C39 1.332(2) . ?
F28 C40 1.336(2) . ?
F29 C41 1.346(2) . ?
F30 C42 1.341(2) . ?
O1 C19 1.239(2) . ?
O1 B1 1.620(2) . ?
O2 C19 1.2945(19) . ?
O2 C20 1.4673(19) . ?
O3 C21 1.2997(19) . ?
O3 C22 1.4666(19) . ?
O4 C21 1.235(2) . ?
O4 B2 1.629(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.401(2) . ?
C1 B1 1.628(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.378(3) . ?
C4 C5 1.375(3) . ?
C5 C6 1.373(3) . ?
C7 C8 1.394(2) . ?
C7 C12 1.387(2) . ?
C7 B1 1.620(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.367(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.384(3) . ?
C13 C14 1.397(2) . ?
C13 C18 1.387(2) . ?
C13 B1 1.630(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.380(2) . ?
C16 C17 1.373(2) . ?
C17 C18 1.387(2) . ?
C19 C22 1.508(2) . ?
C20 C21 1.506(2) . ?
C20 C23 1.512(2) . ?
C22 C24 1.510(2) . ?
C25 C26 1.390(2) . ?
C25 C30 1.383(2) . ?
C25 B2 1.630(3) . ?
C26 C27 1.380(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.378(3) . ?
C31 C32 1.386(2) . ?
C31 C36 1.393(2) . ?
C31 B2 1.639(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.379(3) . ?
C34 C35 1.377(2) . ?
C35 C36 1.383(2) . ?
C37 C38 1.390(2) . ?
C37 C42 1.396(2) . ?
C37 B2 1.630(3) . ?
C38 C39 1.380(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.374(3) . ?
C41 C42 1.386(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
C19 O1 B1 130.44(14) . . ?
C19 O2 C20 120.84(13) . . ?
C21 O3 C22 121.22(13) . . ?
C21 O4 B2 129.68(13) . . ?
C2 C1 C6 113.48(16) . . ?
C2 C1 B1 129.97(15) . . ?
C6 C1 B1 116.35(15) . . ?
F1 C2 C1 120.82(15) . . ?
F1 C2 C3 115.03(15) . . ?
C3 C2 C1 124.15(16) . . ?
F2 C3 C2 120.35(16) . . ?
F2 C3 C4 119.96(16) . . ?
C4 C3 C2 119.67(16) . . ?
F3 C4 C3 120.49(17) . . ?
F3 C4 C5 120.81(17) . . ?
C5 C4 C3 118.67(17) . . ?
F4 C5 C4 119.32(16) . . ?
F4 C5 C6 120.54(17) . . ?
C6 C5 C4 120.14(17) . . ?
F5 C6 C1 118.66(15) . . ?
F5 C6 C5 117.50(16) . . ?
C5 C6 C1 123.84(17) . . ?
C8 C7 B1 126.10(16) . . ?
C12 C7 C8 113.75(16) . . ?
C12 C7 B1 120.12(15) . . ?
F6 C8 C7 120.97(16) . . ?
F6 C8 C9 115.51(16) . . ?
C9 C8 C7 123.52(17) . . ?
F7 C9 C8 120.52(18) . . ?
F7 C9 C10 119.27(18) . . ?
C10 C9 C8 120.20(17) . . ?
F8 C10 C9 120.70(19) . . ?
F8 C10 C11 120.25(19) . . ?
C9 C10 C11 119.04(18) . . ?
F9 C11 C10 119.74(18) . . ?
F9 C11 C12 121.18(18) . . ?
C10 C11 C12 119.07(18) . . ?
F10 C12 C7 119.50(16) . . ?
F10 C12 C11 116.17(16) . . ?
C11 C12 C7 124.34(17) . . ?
C14 C13 B1 118.83(14) . . ?
C18 C13 C14 114.05(15) . . ?
C18 C13 B1 127.12(15) . . ?
F11 C14 C13 119.16(14) . . ?
F11 C14 C15 116.35(15) . . ?
C15 C14 C13 124.48(16) . . ?
F12 C15 C14 121.09(16) . . ?
F12 C15 C16 120.12(15) . . ?
C16 C15 C14 118.79(16) . . ?
F13 C16 C15 120.88(16) . . ?
F13 C16 C17 120.14(16) . . ?
C17 C16 C15 118.99(16) . . ?
F14 C17 C16 119.57(15) . . ?
F14 C17 C18 119.74(16) . . ?
C16 C17 C18 120.68(16) . . ?
F15 C18 C13 121.93(15) . . ?
F15 C18 C17 115.19(15) . . ?
C17 C18 C13 122.87(16) . . ?
O1 C19 O2 121.26(15) . . ?
O1 C19 C22 116.19(14) . . ?
O2 C19 C22 122.52(14) . . ?
O2 C20 C21 111.74(13) . . ?
O2 C20 C23 107.20(13) . . ?
C21 C20 C23 112.77(14) . . ?
O3 C21 C20 122.11(14) . . ?
O4 C21 O3 120.42(15) . . ?
O4 C21 C20 117.47(14) . . ?
O3 C22 C19 111.67(13) . . ?
O3 C22 C24 106.64(13) . . ?
C19 C22 C24 113.32(14) . . ?
C26 C25 B2 117.16(15) . . ?
C30 C25 C26 113.87(16) . . ?
C30 C25 B2 128.76(15) . . ?
F16 C26 C25 118.77(16) . . ?
F16 C26 C27 116.80(16) . . ?
C27 C26 C25 124.43(17) . . ?
F17 C27 C26 121.27(17) . . ?
F17 C27 C28 119.51(17) . . ?
C26 C27 C28 119.22(17) . . ?
F18 C28 C27 120.86(17) . . ?
F18 C28 C29 120.48(18) . . ?
C27 C28 C29 118.63(17) . . ?
F19 C29 C28 119.08(17) . . ?
F19 C29 C30 121.10(17) . . ?
C30 C29 C28 119.80(17) . . ?
F20 C30 C25 121.05(16) . . ?
F20 C30 C29 114.88(16) . . ?
C29 C30 C25 124.04(16) . . ?
C32 C31 C36 114.32(15) . . ?
C32 C31 B2 127.79(15) . . ?
C36 C31 B2 117.80(15) . . ?
F21 C32 C31 121.75(15) . . ?
F21 C32 C33 115.18(15) . . ?
C31 C32 C33 123.07(16) . . ?
F22 C33 C32 120.43(16) . . ?
F22 C33 C34 119.59(16) . . ?
C34 C33 C32 119.97(16) . . ?
F23 C34 C33 120.54(16) . . ?
F23 C34 C35 120.24(16) . . ?
C35 C34 C33 119.21(16) . . ?
F24 C35 C34 119.91(15) . . ?
F24 C35 C36 121.12(16) . . ?
C34 C35 C36 118.97(16) . . ?
F25 C36 C31 119.76(15) . . ?
F25 C36 C35 116.04(15) . . ?
C35 C36 C31 124.20(16) . . ?
C38 C37 C42 113.78(16) . . ?
C38 C37 B2 120.49(15) . . ?
C42 C37 B2 125.74(15) . . ?
F26 C38 C37 119.30(16) . . ?
F26 C38 C39 116.06(16) . . ?
C39 C38 C37 124.62(17) . . ?
F27 C39 C38 121.16(17) . . ?
F27 C39 C40 119.67(17) . . ?
C40 C39 C38 119.17(18) . . ?
F28 C40 C39 120.94(18) . . ?
F28 C40 C41 120.21(18) . . ?
C41 C40 C39 118.84(17) . . ?
F29 C41 C40 118.89(17) . . ?
F29 C41 C42 120.70(17) . . ?
C40 C41 C42 120.41(17) . . ?
F30 C42 C37 121.30(16) . . ?
F30 C42 C41 115.64(16) . . ?
C41 C42 C37 123.06(17) . . ?
O1 B1 C1 109.21(13) . . ?
O1 B1 C7 106.46(13) . . ?
O1 B1 C13 99.74(12) . . ?
C1 B1 C13 107.97(13) . . ?
C7 B1 C1 116.14(14) . . ?
C7 B1 C13 115.90(14) . . ?
O4 B2 C25 109.79(13) . . ?
O4 B2 C31 98.98(12) . . ?
O4 B2 C37 104.63(12) . . ?
C25 B2 C31 108.79(13) . . ?
C37 B2 C25 116.50(14) . . ?
C37 B2 C31 116.44(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'






####################################################################### 
# 
# 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_mo_kpku20161027_bcf_bl_02_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1995501'
loop_
_audit_author_name
_audit_author_address
'Kwanchanok Udomsasporn'
;Vidyasirimedhi Institute of Science and Technology (VISTEC)
Thailand
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_audit_creation_date             2018-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H6 B F15 O2'
_chemical_formula_sum            'C22 H6 B F15 O2'
_chemical_formula_weight         598.08
_chemical_absolute_configuration unk
_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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.8191(9)
_cell_length_b                   13.9430(10)
_cell_length_c                   20.8344(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4304.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.296
_cell_measurement_theta_min      2.441
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0939 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.9084. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8024
_reflns_number_total             8858
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 3511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8858
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+4.1007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1182
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Rigid body (RIGU) restrains
 C11A, C12A, F6A, C13A, F7A, F8A, C14A, C15A, F9A, C16A, F10A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB)
;
_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
F1A F 0.30167(19) 0.3909(2) 0.59823(15) 0.0282(6) Uani 1 1 d . . . . .
F2A F 0.3323(2) 0.2071(2) 0.56842(16) 0.0369(7) Uani 1 1 d . . . . .
F3A F 0.5045(3) 0.1423(2) 0.55370(18) 0.0478(9) Uani 1 1 d . . . . .
F4A F 0.6443(2) 0.2642(2) 0.57025(17) 0.0410(8) Uani 1 1 d . . . . .
F5A F 0.61675(18) 0.4470(2) 0.59948(16) 0.0317(7) Uani 1 1 d . . . . .
F6A F 0.32946(18) 0.71706(19) 0.60855(14) 0.0240(5) Uani 1 1 d . U . . .
F7A F 0.21468(19) 0.77898(19) 0.69854(14) 0.0260(6) Uani 1 1 d . U . . .
F8A F 0.1828(2) 0.6724(2) 0.80415(13) 0.0263(5) Uani 1 1 d . U . . .
F9A F 0.2673(2) 0.5006(2) 0.81957(14) 0.0301(6) Uani 1 1 d . U . . .
F10A F 0.3770(2) 0.4332(2) 0.72850(14) 0.0279(6) Uani 1 1 d . U . . .
F11A F 0.49256(19) 0.71886(19) 0.53204(13) 0.0241(6) Uani 1 1 d . . . . .
F12A F 0.6221(2) 0.8384(2) 0.56736(17) 0.0384(8) Uani 1 1 d . . . . .
F13A F 0.7169(2) 0.8091(3) 0.67761(18) 0.0440(9) Uani 1 1 d . . . . .
F14A F 0.6777(2) 0.6540(3) 0.75280(17) 0.0444(9) Uani 1 1 d . . . . .
F15A F 0.5489(2) 0.5299(2) 0.71720(15) 0.0350(8) Uani 1 1 d . . . . .
O1A O 0.3851(2) 0.5636(2) 0.54280(15) 0.0171(6) Uani 1 1 d . . . . .
O2A O 0.5046(2) 0.5282(2) 0.48259(15) 0.0198(7) Uani 1 1 d . . . . .
C1A C 0.4216(3) 0.5550(3) 0.4889(2) 0.0144(8) Uani 1 1 d . . . . .
C2A C 0.5303(3) 0.5314(4) 0.4135(2) 0.0220(10) Uani 1 1 d . . . . .
H2AA H 0.565958 0.474088 0.401579 0.026 Uiso 1 1 calc R . . . .
H2AB H 0.566287 0.589515 0.404050 0.026 Uiso 1 1 calc R . . . .
C3A C 0.4420(4) 0.5334(4) 0.3775(2) 0.0266(11) Uani 1 1 d . . . . .
H3AA H 0.423502 0.468090 0.364323 0.032 Uiso 1 1 calc R . . . .
H3AB H 0.446012 0.574763 0.339016 0.032 Uiso 1 1 calc R . . . .
C4A C 0.3758(3) 0.5754(3) 0.4271(2) 0.0183(9) Uani 1 1 d . . . . .
H4AA H 0.367612 0.645257 0.420743 0.022 Uiso 1 1 calc R . . . .
H4AB H 0.316344 0.543354 0.424848 0.022 Uiso 1 1 calc R . . . .
C5A C 0.4574(3) 0.4286(3) 0.6025(2) 0.0210(10) Uani 1 1 d . . . . .
C6A C 0.3886(3) 0.3624(3) 0.5926(2) 0.0216(10) Uani 1 1 d . . . . .
C7A C 0.4021(4) 0.2675(4) 0.5769(2) 0.0268(11) Uani 1 1 d . . . . .
C8A C 0.4890(4) 0.2344(4) 0.5693(2) 0.0315(12) Uani 1 1 d . . . . .
C9A C 0.5601(4) 0.2959(4) 0.5780(3) 0.0302(12) Uani 1 1 d . . . . .
C10A C 0.5434(3) 0.3912(3) 0.5940(2) 0.0237(10) Uani 1 1 d . . . . .
C11A C 0.3562(3) 0.5699(3) 0.6628(2) 0.0165(7) Uani 1 1 d . U . . .
C12A C 0.3128(3) 0.6580(3) 0.6585(2) 0.0175(7) Uani 1 1 d . U . . .
C13A C 0.2545(3) 0.6921(3) 0.7048(2) 0.0184(7) Uani 1 1 d . U . . .
C14A C 0.2378(3) 0.6387(3) 0.7587(2) 0.0179(7) Uani 1 1 d . U . . .
C15A C 0.2805(3) 0.5509(3) 0.7659(2) 0.0193(7) Uani 1 1 d . U . . .
C16A C 0.3372(3) 0.5175(3) 0.7185(2) 0.0176(7) Uani 1 1 d . U . . .
C17A C 0.5160(3) 0.6155(3) 0.6215(2) 0.0186(9) Uani 1 1 d . . . . .
C18A C 0.5379(3) 0.6971(3) 0.5869(2) 0.0212(10) Uani 1 1 d . . . . .
C19A C 0.6045(3) 0.7616(3) 0.6042(3) 0.0259(11) Uani 1 1 d . . . . .
C20A C 0.6516(3) 0.7479(4) 0.6596(3) 0.0282(11) Uani 1 1 d . . . . .
C21A C 0.6324(3) 0.6684(4) 0.6979(3) 0.0311(12) Uani 1 1 d . . . . .
C22A C 0.5666(3) 0.6065(4) 0.6775(2) 0.0250(10) Uani 1 1 d . . . . .
B1A B 0.4327(3) 0.5417(4) 0.6091(2) 0.0177(10) Uani 1 1 d . . . . .
F1B F 0.95146(18) 0.8789(2) 0.40064(15) 0.0265(6) Uani 1 1 d . . . . .
F2B F 0.9203(2) 0.6934(2) 0.42435(16) 0.0353(7) Uani 1 1 d . . . . .
F3B F 0.7488(3) 0.6282(2) 0.43865(18) 0.0416(8) Uani 1 1 d . . . . .
F4B F 0.6077(2) 0.7540(2) 0.42923(17) 0.0366(7) Uani 1 1 d . . . . .
F5B F 0.63665(18) 0.9379(2) 0.40726(15) 0.0278(6) Uani 1 1 d . . . . .
F6B F 0.92859(18) 1.2033(2) 0.39023(13) 0.0238(6) Uani 1 1 d . . . . .
F7B F 1.0413(2) 1.2605(2) 0.29751(17) 0.0394(8) Uani 1 1 d . . . . .
F8B F 1.0667(2) 1.1488(3) 0.19195(15) 0.0411(9) Uani 1 1 d . . . . .
F9B F 0.9741(2) 0.9810(2) 0.18004(14) 0.0344(8) Uani 1 1 d . . . . .
F10B F 0.8682(2) 0.9192(2) 0.27363(14) 0.0310(7) Uani 1 1 d . . . . .
F11B F 0.69865(18) 1.0214(2) 0.28960(13) 0.0255(6) Uani 1 1 d . . . . .
F12B F 0.57696(18) 1.1529(2) 0.25366(14) 0.0290(7) Uani 1 1 d . . . . .
F13B F 0.55041(19) 1.3128(2) 0.32633(15) 0.0305(7) Uani 1 1 d . . . . .
F14B F 0.6483(2) 1.3380(2) 0.43616(14) 0.0292(7) Uani 1 1 d . . . . .
F15B F 0.77074(17) 1.21161(18) 0.47120(12) 0.0198(6) Uani 1 1 d . . . . .
O1B O 0.8736(2) 1.0522(2) 0.45813(15) 0.0163(6) Uani 1 1 d . . . . .
O2B O 0.7548(2) 1.0266(2) 0.52085(15) 0.0199(7) Uani 1 1 d . . . . .
C1B C 0.8391(3) 1.0476(3) 0.5127(2) 0.0156(9) Uani 1 1 d . . . . .
C2B C 0.7323(3) 1.0387(4) 0.5899(2) 0.0225(10) Uani 1 1 d . . . . .
H2BA H 0.690334 0.987938 0.604547 0.027 Uiso 1 1 calc R . . . .
H2BB H 0.704498 1.102097 0.597925 0.027 Uiso 1 1 calc R . . . .
C3B C 0.8224(3) 1.0304(4) 0.6237(2) 0.0230(10) Uani 1 1 d . . . . .
H3BA H 0.835715 0.963107 0.635544 0.028 Uiso 1 1 calc R . . . .
H3BB H 0.824231 1.070761 0.662806 0.028 Uiso 1 1 calc R . . . .
C4B C 0.8880(3) 1.0670(3) 0.5729(2) 0.0189(9) Uani 1 1 d . . . . .
H4BA H 0.899819 1.136453 0.578262 0.023 Uiso 1 1 calc R . . . .
H4BB H 0.945874 1.031735 0.574510 0.023 Uiso 1 1 calc R . . . .
C5B C 0.7956(3) 0.9186(3) 0.4005(2) 0.0176(9) Uani 1 1 d . . . . .
C6B C 0.8645(3) 0.8501(3) 0.4064(2) 0.0217(10) Uani 1 1 d . . . . .
C7B C 0.8508(3) 0.7551(4) 0.4183(2) 0.0250(10) Uani 1 1 d . . . . .
C8B C 0.7633(4) 0.7217(3) 0.4254(2) 0.0275(11) Uani 1 1 d . . . . .
C9B C 0.6925(3) 0.7859(4) 0.4206(2) 0.0245(10) Uani 1 1 d . . . . .
C10B C 0.7098(3) 0.8800(3) 0.4093(2) 0.0197(9) Uani 1 1 d . . . . .
C11B C 0.8946(3) 1.0570(3) 0.3382(2) 0.0166(9) Uani 1 1 d . . . . .
C12B C 0.9403(3) 1.1438(3) 0.3403(2) 0.0202(9) Uani 1 1 d . . . . .
C13B C 1.0000(3) 1.1755(4) 0.2924(2) 0.0258(10) Uani 1 1 d . . . . .
C14B C 1.0113(3) 1.1186(4) 0.2391(2) 0.0256(11) Uani 1 1 d . . . . .
C15B C 0.9653(3) 1.0349(4) 0.2336(2) 0.0253(11) Uani 1 1 d . . . . .
C16B C 0.9096(3) 1.0035(4) 0.2833(2) 0.0226(10) Uani 1 1 d . . . . .
C17B C 0.7397(3) 1.1071(3) 0.3831(2) 0.0166(9) Uani 1 1 d . . . . .
C18B C 0.6870(3) 1.0984(3) 0.3279(2) 0.0186(9) Uani 1 1 d . . . . .
C19B C 0.6240(3) 1.1655(4) 0.3085(2) 0.0191(9) Uani 1 1 d . . . . .
C20B C 0.6098(3) 1.2463(3) 0.3445(2) 0.0212(9) Uani 1 1 d . . . . .
C21B C 0.6591(3) 1.2583(3) 0.4001(2) 0.0189(9) Uani 1 1 d . . . . .
C22B C 0.7228(3) 1.1907(3) 0.4181(2) 0.0160(9) Uani 1 1 d . . . . .
B1B B 0.8219(3) 1.0312(4) 0.3936(2) 0.0151(9) 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
F1A C6A 1.352(5) . ?
F2A C7A 1.346(6) . ?
F3A C8A 1.345(6) . ?
F4A C9A 1.333(6) . ?
F5A C10A 1.342(6) . ?
F6A C12A 1.349(5) . ?
F7A C13A 1.353(5) . ?
F8A C14A 1.334(5) . ?
F9A C15A 1.334(5) . ?
F10A C16A 1.330(5) . ?
F11A C18A 1.359(6) . ?
F12A C19A 1.343(6) . ?
F13A C20A 1.344(6) . ?
F14A C21A 1.342(6) . ?
F15A C22A 1.375(6) . ?
O1A C1A 1.252(5) . ?
O1A B1A 1.581(6) . ?
O2A C1A 1.293(5) . ?
O2A C2A 1.490(5) . ?
C1A C4A 1.482(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.508(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.540(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.391(7) . ?
C5A C10A 1.388(6) . ?
C5A B1A 1.625(7) . ?
C6A C7A 1.378(7) . ?
C7A C8A 1.376(8) . ?
C8A C9A 1.371(8) . ?
C9A C10A 1.393(7) . ?
C11A C12A 1.389(6) . ?
C11A C16A 1.399(6) . ?
C11A B1A 1.642(7) . ?
C12A C13A 1.379(6) . ?
C13A C14A 1.371(6) . ?
C14A C15A 1.386(6) . ?
C15A C16A 1.379(7) . ?
C17A C18A 1.385(7) . ?
C17A C22A 1.394(7) . ?
C17A B1A 1.627(7) . ?
C18A C19A 1.384(7) . ?
C19A C20A 1.363(8) . ?
C20A C21A 1.394(8) . ?
C21A C22A 1.370(8) . ?
F1B C6B 1.355(5) . ?
F2B C7B 1.349(6) . ?
F3B C8B 1.349(6) . ?
F4B C9B 1.345(6) . ?
F5B C10B 1.352(5) . ?
F6B C12B 1.342(5) . ?
F7B C13B 1.339(6) . ?
F8B C14B 1.348(5) . ?
F9B C15B 1.351(6) . ?
F10B C16B 1.340(6) . ?
F11B C18B 1.349(5) . ?
F12B C19B 1.349(5) . ?
F13B C20B 1.333(5) . ?
F14B C21B 1.351(5) . ?
F15B C22B 1.347(5) . ?
O1B C1B 1.248(6) . ?
O1B B1B 1.574(6) . ?
O2B C1B 1.296(6) . ?
O2B C2B 1.487(6) . ?
C1B C4B 1.473(6) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.514(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.525(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.403(6) . ?
C5B C10B 1.394(6) . ?
C5B B1B 1.623(7) . ?
C6B C7B 1.363(7) . ?
C7B C8B 1.385(7) . ?
C8B C9B 1.383(7) . ?
C9B C10B 1.357(7) . ?
C11B C12B 1.386(7) . ?
C11B C16B 1.383(7) . ?
C11B B1B 1.621(6) . ?
C12B C13B 1.404(7) . ?
C13B C14B 1.375(7) . ?
C14B C15B 1.357(8) . ?
C15B C16B 1.396(7) . ?
C17B C18B 1.395(6) . ?
C17B C22B 1.398(6) . ?
C17B B1B 1.629(6) . ?
C18B C19B 1.382(7) . ?
C19B C20B 1.370(7) . ?
C20B C21B 1.380(7) . ?
C21B C22B 1.386(6) . ?

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
C1A O1A B1A 124.9(3) . . ?
C1A O2A C2A 109.4(4) . . ?
O1A C1A O2A 122.0(4) . . ?
O1A C1A C4A 124.2(4) . . ?
O2A C1A C4A 113.7(4) . . ?
O2A C2A H2AA 110.7 . . ?
O2A C2A H2AB 110.7 . . ?
O2A C2A C3A 105.0(4) . . ?
H2AA C2A H2AB 108.8 . . ?
C3A C2A H2AA 110.7 . . ?
C3A C2A H2AB 110.7 . . ?
C2A C3A H3AA 111.2 . . ?
C2A C3A H3AB 111.2 . . ?
C2A C3A C4A 103.0(4) . . ?
H3AA C3A H3AB 109.1 . . ?
C4A C3A H3AA 111.2 . . ?
C4A C3A H3AB 111.2 . . ?
C1A C4A C3A 102.6(4) . . ?
C1A C4A H4AA 111.2 . . ?
C1A C4A H4AB 111.2 . . ?
C3A C4A H4AA 111.2 . . ?
C3A C4A H4AB 111.2 . . ?
H4AA C4A H4AB 109.2 . . ?
C6A C5A B1A 119.5(4) . . ?
C10A C5A C6A 113.9(4) . . ?
C10A C5A B1A 125.5(4) . . ?
F1A C6A C5A 119.4(4) . . ?
F1A C6A C7A 116.2(4) . . ?
C7A C6A C5A 124.4(5) . . ?
F2A C7A C6A 121.3(5) . . ?
F2A C7A C8A 119.6(4) . . ?
C8A C7A C6A 119.1(5) . . ?
F3A C8A C7A 120.5(5) . . ?
F3A C8A C9A 119.8(5) . . ?
C9A C8A C7A 119.6(5) . . ?
F4A C9A C8A 119.8(5) . . ?
F4A C9A C10A 120.8(5) . . ?
C8A C9A C10A 119.4(5) . . ?
F5A C10A C5A 121.0(4) . . ?
F5A C10A C9A 115.4(4) . . ?
C5A C10A C9A 123.5(5) . . ?
C12A C11A C16A 115.0(4) . . ?
C12A C11A B1A 119.2(4) . . ?
C16A C11A B1A 125.4(4) . . ?
F6A C12A C11A 120.3(4) . . ?
F6A C12A C13A 116.3(4) . . ?
C13A C12A C11A 123.3(4) . . ?
F7A C13A C12A 121.0(4) . . ?
F7A C13A C14A 119.1(4) . . ?
C14A C13A C12A 119.9(4) . . ?
F8A C14A C13A 120.0(4) . . ?
F8A C14A C15A 120.9(4) . . ?
C13A C14A C15A 119.1(4) . . ?
F9A C15A C14A 119.2(4) . . ?
F9A C15A C16A 120.8(4) . . ?
C16A C15A C14A 120.0(4) . . ?
F10A C16A C11A 120.2(4) . . ?
F10A C16A C15A 117.1(4) . . ?
C15A C16A C11A 122.7(4) . . ?
C18A C17A C22A 112.6(4) . . ?
C18A C17A B1A 127.9(4) . . ?
C22A C17A B1A 118.9(4) . . ?
F11A C18A C17A 120.3(4) . . ?
F11A C18A C19A 115.3(4) . . ?
C19A C18A C17A 124.4(5) . . ?
F12A C19A C18A 120.5(5) . . ?
F12A C19A C20A 119.8(4) . . ?
C20A C19A C18A 119.7(5) . . ?
F13A C20A C19A 121.1(5) . . ?
F13A C20A C21A 119.5(5) . . ?
C19A C20A C21A 119.4(5) . . ?
F14A C21A C20A 120.3(5) . . ?
F14A C21A C22A 121.7(5) . . ?
C22A C21A C20A 118.0(5) . . ?
F15A C22A C17A 118.1(4) . . ?
C21A C22A F15A 116.0(5) . . ?
C21A C22A C17A 125.8(5) . . ?
O1A B1A C5A 102.4(4) . . ?
O1A B1A C11A 103.9(3) . . ?
O1A B1A C17A 110.8(4) . . ?
C5A B1A C11A 116.5(4) . . ?
C5A B1A C17A 117.2(4) . . ?
C17A B1A C11A 105.3(4) . . ?
C1B O1B B1B 124.7(3) . . ?
C1B O2B C2B 108.5(3) . . ?
O1B C1B O2B 121.7(4) . . ?
O1B C1B C4B 124.5(4) . . ?
O2B C1B C4B 113.8(4) . . ?
O2B C2B H2BA 110.9 . . ?
O2B C2B H2BB 110.9 . . ?
O2B C2B C3B 104.1(4) . . ?
H2BA C2B H2BB 108.9 . . ?
C3B C2B H2BA 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
C2B C3B H3BA 111.3 . . ?
C2B C3B H3BB 111.3 . . ?
C2B C3B C4B 102.3(4) . . ?
H3BA C3B H3BB 109.2 . . ?
C4B C3B H3BA 111.3 . . ?
C4B C3B H3BB 111.3 . . ?
C1B C4B C3B 102.5(4) . . ?
C1B C4B H4BA 111.3 . . ?
C1B C4B H4BB 111.3 . . ?
C3B C4B H4BA 111.3 . . ?
C3B C4B H4BB 111.3 . . ?
H4BA C4B H4BB 109.2 . . ?
C6B C5B B1B 119.4(4) . . ?
C10B C5B C6B 112.9(4) . . ?
C10B C5B B1B 127.2(4) . . ?
F1B C6B C5B 118.9(4) . . ?
F1B C6B C7B 116.5(4) . . ?
C7B C6B C5B 124.7(4) . . ?
F2B C7B C6B 121.5(5) . . ?
F2B C7B C8B 119.4(4) . . ?
C6B C7B C8B 119.1(5) . . ?
F3B C8B C7B 119.7(5) . . ?
F3B C8B C9B 121.3(5) . . ?
C9B C8B C7B 119.0(5) . . ?
F4B C9B C8B 119.0(5) . . ?
F4B C9B C10B 121.3(5) . . ?
C10B C9B C8B 119.7(4) . . ?
F5B C10B C5B 119.8(4) . . ?
F5B C10B C9B 115.6(4) . . ?
C9B C10B C5B 124.7(4) . . ?
C12B C11B B1B 119.8(4) . . ?
C16B C11B C12B 114.8(4) . . ?
C16B C11B B1B 125.1(4) . . ?
F6B C12B C11B 120.1(4) . . ?
F6B C12B C13B 115.9(4) . . ?
C11B C12B C13B 124.0(4) . . ?
F7B C13B C12B 120.7(5) . . ?
F7B C13B C14B 121.2(4) . . ?
C14B C13B C12B 118.0(5) . . ?
F8B C14B C13B 118.9(5) . . ?
F8B C14B C15B 120.8(5) . . ?
C15B C14B C13B 120.3(4) . . ?
F9B C15B C14B 120.0(4) . . ?
F9B C15B C16B 119.8(5) . . ?
C14B C15B C16B 120.2(5) . . ?
F10B C16B C11B 121.7(4) . . ?
F10B C16B C15B 115.6(4) . . ?
C11B C16B C15B 122.6(5) . . ?
C18B C17B C22B 113.7(4) . . ?
C18B C17B B1B 118.3(4) . . ?
C22B C17B B1B 127.3(4) . . ?
F11B C18B C17B 119.0(4) . . ?
F11B C18B C19B 116.8(4) . . ?
C19B C18B C17B 124.2(4) . . ?
F12B C19B C18B 120.6(4) . . ?
F12B C19B C20B 119.5(4) . . ?
C20B C19B C18B 119.9(4) . . ?
F13B C20B C19B 121.1(4) . . ?
F13B C20B C21B 120.2(4) . . ?
C19B C20B C21B 118.6(4) . . ?
F14B C21B C20B 120.3(4) . . ?
F14B C21B C22B 119.4(4) . . ?
C20B C21B C22B 120.3(4) . . ?
F15B C22B C17B 120.9(4) . . ?
F15B C22B C21B 115.8(4) . . ?
C21B C22B C17B 123.3(4) . . ?
O1B B1B C5B 102.8(3) . . ?
O1B B1B C11B 104.1(3) . . ?
O1B B1B C17B 111.0(4) . . ?
C5B B1B C17B 117.4(4) . . ?
C11B B1B C5B 115.9(4) . . ?
C11B B1B C17B 104.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'








