# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_RM2238b_a
_database_code_depnum_ccdc_archive 'CCDC 2208552'
loop_
_audit_author_name
_audit_author_address
'Yara van Ingen'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H6 B F9 O3'
_chemical_formula_sum            'C18 H6 B F9 O3'
_chemical_formula_weight         452.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   16.0890(3)
_cell_length_b                   11.6330(3)
_cell_length_c                   17.9172(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.514(2)
_cell_angle_gamma                90
_cell_volume                     3343.04(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6300
_cell_measurement_theta_min      3.7650
_cell_measurement_theta_max      72.5820

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.527
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.139
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13847
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.846
_diffrn_reflns_theta_max         72.948
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6470
_reflns_number_gt                5237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP, shelxl, Mercury, CorelDraw'
_computing_publication_material  publCIF
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+0.5023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6470
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.42623(7) 0.38895(11) 0.74908(6) 0.0376(3) Uani 1 1 d . . . . .
O2 O 0.34984(7) 0.30190(10) 0.64521(6) 0.0353(2) Uani 1 1 d . . . . .
B2 B 0.22494(11) 0.66550(16) 0.36511(10) 0.0320(4) Uani 1 1 d . . . . .
O3 O 0.30135(7) 0.29618(11) 0.76697(6) 0.0390(3) Uani 1 1 d . . . . .
O4 O 0.26222(7) 0.63389(10) 0.43346(6) 0.0345(2) Uani 1 1 d . . . . .
O5 O 0.26661(7) 0.72449(10) 0.31464(6) 0.0355(2) Uani 1 1 d . . . . .
O6 O 0.14438(7) 0.63566(11) 0.34580(6) 0.0398(3) Uani 1 1 d . . . . .
C10 C 0.49251(10) 0.43866(14) 0.71752(9) 0.0321(3) Uani 1 1 d . . . . .
C11 C 0.49295(10) 0.46552(15) 0.64218(9) 0.0379(4) Uani 1 1 d . . . . .
H11 H 0.446215 0.449414 0.608025 0.045 Uiso 1 1 calc R U . . .
F12 F 0.56783(8) 0.54463(13) 0.54638(6) 0.0637(4) Uani 1 1 d . . . . .
C12 C 0.56366(11) 0.51642(16) 0.61865(9) 0.0400(4) Uani 1 1 d . . . . .
F13 F 0.70012(7) 0.59005(10) 0.64181(7) 0.0519(3) Uani 1 1 d . . . . .
C13 C 0.63194(10) 0.54081(14) 0.66707(10) 0.0364(3) Uani 1 1 d . . . . .
F14 F 0.69653(6) 0.53609(10) 0.78795(6) 0.0521(3) Uani 1 1 d . . . . .
C14 C 0.62905(10) 0.51346(14) 0.74126(10) 0.0360(3) Uani 1 1 d . . . . .
C15 C 0.56013(10) 0.46322(14) 0.76775(9) 0.0345(3) Uani 1 1 d . . . . .
H15 H 0.558751 0.445626 0.819412 0.041 Uiso 1 1 calc R U . . .
C20 C 0.28407(10) 0.24823(13) 0.60452(9) 0.0318(3) Uani 1 1 d . . . . .
C21 C 0.21981(10) 0.19155(14) 0.63697(9) 0.0364(3) Uani 1 1 d . . . . .
H21 H 0.219432 0.185162 0.689801 0.044 Uiso 1 1 calc R U . . .
F22 F 0.09320(7) 0.09050(11) 0.61894(7) 0.0563(3) Uani 1 1 d . . . . .
C22 C 0.15679(10) 0.14503(15) 0.58996(10) 0.0384(4) Uani 1 1 d . . . . .
F23 F 0.09464(7) 0.10426(11) 0.46862(7) 0.0546(3) Uani 1 1 d . . . . .
C23 C 0.15665(11) 0.15116(15) 0.51338(10) 0.0397(4) Uani 1 1 d . . . . .
F24 F 0.22330(9) 0.20772(12) 0.40834(6) 0.0629(3) Uani 1 1 d . . . . .
C24 C 0.22259(12) 0.20499(16) 0.48335(10) 0.0413(4) Uani 1 1 d . . . . .
C25 C 0.28631(11) 0.25453(15) 0.52756(9) 0.0382(4) Uani 1 1 d . . . . .
H25 H 0.330903 0.292252 0.505857 0.046 Uiso 1 1 calc R U . . .
C30 C 0.30467(10) 0.32532(14) 0.84184(9) 0.0350(3) Uani 1 1 d . . . . .
C31 C 0.37171(11) 0.29345(16) 0.89047(10) 0.0406(4) Uani 1 1 d . . . . .
H31 H 0.418583 0.255127 0.872999 0.049 Uiso 1 1 calc R U . . .
F32 F 0.43110(9) 0.28940(13) 1.01500(7) 0.0682(4) Uani 1 1 d . . . . .
C32 C 0.36805(12) 0.31932(17) 0.96526(10) 0.0458(4) Uani 1 1 d . . . . .
F33 F 0.29742(10) 0.39572(12) 1.06452(6) 0.0693(4) Uani 1 1 d . . . . .
C33 C 0.30010(14) 0.37359(17) 0.99136(10) 0.0481(5) Uani 1 1 d . . . . .
F34 F 0.16913(9) 0.45772(11) 0.96691(8) 0.0666(4) Uani 1 1 d . . . . .
C34 C 0.23460(13) 0.40395(16) 0.94121(11) 0.0452(4) Uani 1 1 d . . . . .
C35 C 0.23577(11) 0.38088(15) 0.86597(10) 0.0386(4) Uani 1 1 d . . . . .
H35 H 0.190496 0.402533 0.831604 0.046 Uiso 1 1 calc R U . . .
C40 C 0.22707(9) 0.57800(13) 0.49138(9) 0.0307(3) Uani 1 1 d . . . . .
C41 C 0.27132(10) 0.58693(13) 0.56064(9) 0.0329(3) Uani 1 1 d . . . . .
H41 H 0.322974 0.626811 0.565984 0.039 Uiso 1 1 calc R U . . .
F42 F 0.28023(7) 0.54386(9) 0.68971(6) 0.0491(3) Uani 1 1 d . . . . .
C42 C 0.23892(10) 0.53692(14) 0.62137(9) 0.0350(3) Uani 1 1 d . . . . .
F43 F 0.13408(7) 0.43096(10) 0.67606(6) 0.0497(3) Uani 1 1 d . . . . .
C43 C 0.16440(10) 0.47785(14) 0.61561(9) 0.0365(3) Uani 1 1 d . . . . .
F44 F 0.05164(7) 0.40748(11) 0.53964(7) 0.0586(3) Uani 1 1 d . . . . .
C44 C 0.12316(10) 0.46794(15) 0.54583(11) 0.0400(4) Uani 1 1 d . . . . .
C45 C 0.15278(10) 0.51616(15) 0.48265(10) 0.0385(4) Uani 1 1 d . . . . .
H45 H 0.123480 0.507456 0.434844 0.046 Uiso 1 1 calc R U . . .
C50 C 0.34390(9) 0.77569(13) 0.31789(9) 0.0312(3) Uani 1 1 d . . . . .
C51 C 0.36975(10) 0.80837(14) 0.24905(9) 0.0350(3) Uani 1 1 d . . . . .
H51 H 0.335385 0.795158 0.204297 0.042 Uiso 1 1 calc R U . . .
F52 F 0.47334(7) 0.89246(11) 0.18074(6) 0.0552(3) Uani 1 1 d . . . . .
C52 C 0.44626(10) 0.86035(15) 0.24697(9) 0.0369(3) Uani 1 1 d . . . . .
F53 F 0.57149(7) 0.93166(11) 0.30766(7) 0.0571(3) Uani 1 1 d . . . . .
C53 C 0.49664(10) 0.88079(15) 0.31102(11) 0.0391(4) Uani 1 1 d . . . . .
F54 F 0.51864(8) 0.86802(14) 0.44024(7) 0.0712(4) Uani 1 1 d . . . . .
C54 C 0.46918(11) 0.84808(17) 0.37820(10) 0.0428(4) Uani 1 1 d . . . . .
C55 C 0.39287(10) 0.79552(15) 0.38362(9) 0.0381(4) Uani 1 1 d . . . . .
H55 H 0.374684 0.773772 0.430783 0.046 Uiso 1 1 calc R U . . .
C60 C 0.09994(9) 0.66385(14) 0.27918(9) 0.0332(3) Uani 1 1 d . . . . .
C61 C 0.02519(10) 0.72107(15) 0.28424(9) 0.0363(3) Uani 1 1 d . . . . .
H61 H 0.007610 0.744456 0.331305 0.044 Uiso 1 1 calc R U . . .
F62 F -0.09612(7) 0.79800(11) 0.22072(7) 0.0568(3) Uani 1 1 d . . . . .
C62 C -0.02275(10) 0.74292(15) 0.21892(10) 0.0379(4) Uani 1 1 d . . . . .
F63 F -0.04643(7) 0.73467(11) 0.08739(6) 0.0547(3) Uani 1 1 d . . . . .
C63 C 0.00158(10) 0.71057(15) 0.15014(10) 0.0381(4) Uani 1 1 d . . . . .
F64 F 0.09958(7) 0.62016(12) 0.08053(6) 0.0585(3) Uani 1 1 d . . . . .
C64 C 0.07631(11) 0.65322(15) 0.14736(9) 0.0383(4) Uani 1 1 d . . . . .
C65 C 0.12655(10) 0.62955(15) 0.21138(9) 0.0374(4) Uani 1 1 d . . . . .
H65 H 0.178160 0.590618 0.208851 0.045 Uiso 1 1 calc R U . . .
B1 B 0.35875(11) 0.32967(16) 0.71945(10) 0.0330(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.358(2) . ?
O1 C10 1.3734(19) . ?
O2 B1 1.365(2) . ?
O2 C20 1.3855(19) . ?
B2 O5 1.354(2) . ?
B2 O6 1.360(2) . ?
B2 O4 1.371(2) . ?
O3 B1 1.361(2) . ?
O3 C30 1.3806(19) . ?
O4 C40 1.3827(19) . ?
O5 C50 1.3760(19) . ?
O6 C60 1.3817(19) . ?
C10 C15 1.386(2) . ?
C10 C11 1.386(2) . ?
C11 C12 1.378(2) . ?
C11 H11 0.9500 . ?
F12 C12 1.343(2) . ?
C12 C13 1.375(2) . ?
F13 C13 1.3470(19) . ?
C13 C14 1.371(2) . ?
F14 C14 1.3435(19) . ?
C14 C15 1.371(2) . ?
C15 H15 0.9500 . ?
C20 C25 1.384(2) . ?
C20 C21 1.391(2) . ?
C21 C22 1.377(2) . ?
C21 H21 0.9500 . ?
F22 C22 1.343(2) . ?
C22 C23 1.374(3) . ?
F23 C23 1.345(2) . ?
C23 C24 1.377(3) . ?
F24 C24 1.345(2) . ?
C24 C25 1.372(3) . ?
C25 H25 0.9500 . ?
C30 C35 1.382(2) . ?
C30 C31 1.383(2) . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
F32 C32 1.342(2) . ?
C32 C33 1.376(3) . ?
F33 C33 1.340(2) . ?
C33 C34 1.376(3) . ?
F34 C34 1.338(2) . ?
C34 C35 1.376(3) . ?
C35 H35 0.9500 . ?
C40 C41 1.385(2) . ?
C40 C45 1.393(2) . ?
C41 C42 1.372(2) . ?
C41 H41 0.9500 . ?
F42 C42 1.3488(19) . ?
C42 C43 1.379(2) . ?
F43 C43 1.3387(19) . ?
C43 C44 1.373(3) . ?
F44 C44 1.3457(19) . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C50 C55 1.384(2) . ?
C50 C51 1.386(2) . ?
C51 C52 1.375(2) . ?
C51 H51 0.9500 . ?
F52 C52 1.349(2) . ?
C52 C53 1.372(2) . ?
F53 C53 1.3475(19) . ?
C53 C54 1.368(3) . ?
F54 C54 1.335(2) . ?
C54 C55 1.382(2) . ?
C55 H55 0.9500 . ?
C60 C65 1.378(2) . ?
C60 C61 1.384(2) . ?
C61 C62 1.374(2) . ?
C61 H61 0.9500 . ?
F62 C62 1.3458(19) . ?
C62 C63 1.375(3) . ?
F63 C63 1.3427(19) . ?
C63 C64 1.379(2) . ?
F64 C64 1.339(2) . ?
C64 C65 1.378(2) . ?
C65 H65 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 O1 C10 132.49(13) . . ?
B1 O2 C20 129.54(13) . . ?
O5 B2 O6 118.13(14) . . ?
O5 B2 O4 121.86(14) . . ?
O6 B2 O4 120.00(15) . . ?
B1 O3 C30 124.14(13) . . ?
B2 O4 C40 128.36(13) . . ?
B2 O5 C50 133.19(13) . . ?
B2 O6 C60 125.26(13) . . ?
O1 C10 C15 114.51(14) . . ?
O1 C10 C11 124.01(14) . . ?
C15 C10 C11 121.46(15) . . ?
C12 C11 C10 117.55(15) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
F12 C12 C13 117.39(15) . . ?
F12 C12 C11 120.35(15) . . ?
C13 C12 C11 122.26(16) . . ?
F13 C13 C14 121.00(15) . . ?
F13 C13 C12 120.47(16) . . ?
C14 C13 C12 118.53(15) . . ?
F14 C14 C15 120.26(15) . . ?
F14 C14 C13 118.09(15) . . ?
C15 C14 C13 121.64(15) . . ?
C14 C15 C10 118.56(15) . . ?
C14 C15 H15 120.7 . . ?
C10 C15 H15 120.7 . . ?
C25 C20 O2 114.94(14) . . ?
C25 C20 C21 121.31(15) . . ?
O2 C20 C21 123.75(14) . . ?
C22 C21 C20 117.79(15) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
F22 C22 C23 118.00(16) . . ?
F22 C22 C21 119.73(16) . . ?
C23 C22 C21 122.26(16) . . ?
F23 C23 C22 121.14(17) . . ?
F23 C23 C24 120.63(16) . . ?
C22 C23 C24 118.23(16) . . ?
F24 C24 C25 120.14(17) . . ?
F24 C24 C23 117.92(16) . . ?
C25 C24 C23 121.94(16) . . ?
C24 C25 C20 118.42(16) . . ?
C24 C25 H25 120.8 . . ?
C20 C25 H25 120.8 . . ?
O3 C30 C35 116.63(15) . . ?
O3 C30 C31 121.00(16) . . ?
C35 C30 C31 122.24(16) . . ?
C32 C31 C30 117.57(17) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
F32 C32 C33 118.19(17) . . ?
F32 C32 C31 120.05(19) . . ?
C33 C32 C31 121.75(18) . . ?
F33 C33 C34 120.5(2) . . ?
F33 C33 C32 120.5(2) . . ?
C34 C33 C32 118.95(16) . . ?
F34 C34 C33 118.59(17) . . ?
F34 C34 C35 120.01(19) . . ?
C33 C34 C35 121.39(18) . . ?
C34 C35 C30 118.09(17) . . ?
C34 C35 H35 121.0 . . ?
C30 C35 H35 121.0 . . ?
O4 C40 C41 115.18(13) . . ?
O4 C40 C45 123.81(14) . . ?
C41 C40 C45 121.01(15) . . ?
C42 C41 C40 118.56(15) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
F42 C42 C41 120.24(15) . . ?
F42 C42 C43 117.47(15) . . ?
C41 C42 C43 122.29(15) . . ?
F43 C43 C44 121.44(16) . . ?
F43 C43 C42 120.84(16) . . ?
C44 C43 C42 117.71(15) . . ?
F44 C44 C43 117.89(16) . . ?
F44 C44 C45 119.51(16) . . ?
C43 C44 C45 122.60(15) . . ?
C44 C45 C40 117.77(16) . . ?
C44 C45 H45 121.1 . . ?
C40 C45 H45 121.1 . . ?
O5 C50 C55 124.07(14) . . ?
O5 C50 C51 114.51(14) . . ?
C55 C50 C51 121.41(15) . . ?
C52 C51 C50 118.49(15) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
F52 C52 C53 118.51(15) . . ?
F52 C52 C51 119.84(16) . . ?
C53 C52 C51 121.65(16) . . ?
F53 C53 C54 120.86(16) . . ?
F53 C53 C52 120.65(16) . . ?
C54 C53 C52 118.49(15) . . ?
F54 C54 C53 118.13(16) . . ?
F54 C54 C55 119.52(17) . . ?
C53 C54 C55 122.34(16) . . ?
C54 C55 C50 117.61(15) . . ?
C54 C55 H55 121.2 . . ?
C50 C55 H55 121.2 . . ?
C65 C60 O6 121.14(14) . . ?
C65 C60 C61 121.93(15) . . ?
O6 C60 C61 116.80(15) . . ?
C62 C61 C60 117.75(16) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
F62 C62 C61 120.15(16) . . ?
F62 C62 C63 117.65(15) . . ?
C61 C62 C63 122.20(15) . . ?
F63 C63 C62 120.52(15) . . ?
F63 C63 C64 121.09(16) . . ?
C62 C63 C64 118.38(15) . . ?
F64 C64 C65 120.01(16) . . ?
F64 C64 C63 118.50(15) . . ?
C65 C64 C63 121.50(16) . . ?
C64 C65 C60 118.24(15) . . ?
C64 C65 H65 120.9 . . ?
C60 C65 H65 120.9 . . ?
O1 B1 O3 117.48(15) . . ?
O1 B1 O2 121.35(15) . . ?
O3 B1 O2 121.14(15) . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043




_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_RM2241_a
_database_code_depnum_ccdc_archive 'CCDC 2208652'
loop_
_audit_author_name
_audit_author_address
'Yara van Ingen'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 B F3 O3'
_chemical_formula_sum            'C18 H12 B F3 O3'
_chemical_formula_weight         344.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2006(9)
_cell_length_b                   9.4849(9)
_cell_length_c                   10.6212(7)
_cell_angle_alpha                92.872(6)
_cell_angle_beta                 101.180(7)
_cell_angle_gamma                115.335(9)
_cell_volume                     812.53(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2275
_cell_measurement_theta_min      4.2640
_cell_measurement_theta_max      72.8370

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.337
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    1.003
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.772
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5325
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         4.292
_diffrn_reflns_theta_max         72.941
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3126
_reflns_number_gt                2401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Shelxl, ORTEP, Mercury, CorelDraw'
_computing_publication_material  publCIF
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1073P)²+0.0584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0078(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3126
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1845
_refine_ls_wR_factor_gt          0.1611
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F21 F 0.3728(9) -0.0060(8) 0.6418(5) 0.0707(17) Uani 0.2584 1 d . . P A 1
C21A C 0.3851(3) 0.0259(3) 0.7581(2) 0.0458(5) Uani 0.2584 1 d . . P A 1
C25A C 0.5359(3) 0.2262(3) 0.9401(2) 0.0480(6) Uani 0.2584 1 d . . P A 1
H25A H 0.629322 0.322792 0.979838 0.058 Uiso 0.2584 1 calc R U P A 1
F15 F 0.8213(3) 0.3131(3) 0.4408(2) 0.0571(6) Uani 0.6327 1 d . . P B 1
C15B C 0.9315(3) 0.3196(2) 0.5449(2) 0.0450(5) Uani 0.6327 1 d . . P B 1
C11B C 1.0367(4) 0.3887(3) 0.7730(2) 0.0580(6) Uani 0.6327 1 d . . P B 1
H11B H 1.035031 0.432998 0.854625 0.070 Uiso 0.6327 1 calc R U P B 1
C21B C 0.3851(3) 0.0259(3) 0.7581(2) 0.0458(5) Uani 0.7416 1 d . . P A 2
H21B H 0.372712 -0.017092 0.671715 0.055 Uiso 0.7416 1 calc R U P A 2
F25 F 0.6672(3) 0.3597(2) 0.99104(19) 0.0623(6) Uani 0.7416 1 d . . P A 2
C25B C 0.5359(3) 0.2262(3) 0.9401(2) 0.0480(6) Uani 0.7416 1 d . . P A 2
F11 F 1.0073(8) 0.4382(7) 0.8818(4) 0.0867(15) Uani 0.3673 1 d . . P B 2
C11A C 1.0367(4) 0.3887(3) 0.7730(2) 0.0580(6) Uani 0.3673 1 d . . P B 2
C15A C 0.9315(3) 0.3196(2) 0.5449(2) 0.0450(5) Uani 0.3673 1 d . . P B 2
H15A H 0.856453 0.316299 0.468137 0.054 Uiso 0.3673 1 calc R U P B 2
C31 C 0.7906(3) 0.7366(3) 0.7835(2) 0.0428(5) Uani 1 1 d . . . . .
C35 C 0.5372(3) 0.6505(3) 0.6260(2) 0.0455(5) Uani 1 1 d . . . . .
H35 H 0.433482 0.568623 0.579408 0.055 Uiso 1 1 calc R U . . .
O1 O 0.8207(2) 0.45148(17) 0.66575(15) 0.0457(4) Uani 1 1 d . . . . .
B1 B 0.6896(3) 0.3858(3) 0.7201(2) 0.0391(5) Uani 1 1 d . . . . .
O2 O 0.6425(2) 0.23618(17) 0.74909(15) 0.0454(4) Uani 1 1 d . . . . .
O3 O 0.59676(19) 0.46210(16) 0.73612(15) 0.0445(4) Uani 1 1 d . . . . .
C10 C 0.9282(3) 0.3845(2) 0.6626(2) 0.0402(5) Uani 1 1 d . . . . .
C12 C 1.1489(4) 0.3287(4) 0.7663(3) 0.0744(8) Uani 1 1 d . . . . .
H12 H 1.223928 0.331740 0.842979 0.089 Uiso 1 1 calc R U . B 1
C13 C 1.1508(4) 0.2644(3) 0.6473(3) 0.0677(8) Uani 1 1 d . . . . .
H13 H 1.227623 0.223448 0.642058 0.081 Uiso 1 1 calc R U . . .
C14 C 1.0423(4) 0.2596(3) 0.5370(3) 0.0577(7) Uani 1 1 d . . . . .
H14 H 1.043394 0.214914 0.455330 0.069 Uiso 1 1 calc R U . B 1
C20 C 0.5195(3) 0.1654(3) 0.8145(2) 0.0415(5) Uani 1 1 d . . . . .
C22 C 0.2674(3) -0.0530(3) 0.8254(2) 0.0507(6) Uani 1 1 d . . . . .
H22 H 0.174366 -0.149785 0.785513 0.061 Uiso 1 1 calc R U . A 1
C23 C 0.2856(3) 0.0098(3) 0.9518(2) 0.0519(6) Uani 1 1 d . . . . .
H23 H 0.205028 -0.044369 0.998606 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4197(3) 0.1497(3) 1.0091(2) 0.0521(6) Uani 1 1 d . . . . .
H24 H 0.432284 0.193418 1.095244 0.062 Uiso 1 1 calc R U . A 1
C30 C 0.6439(3) 0.6164(2) 0.7144(2) 0.0386(5) Uani 1 1 d . . . . .
F31 F 0.89089(18) 0.70216(18) 0.87472(14) 0.0591(4) Uani 1 1 d . . . . .
C32 C 0.8388(3) 0.8919(2) 0.7642(2) 0.0494(6) Uani 1 1 d . . . . .
H32 H 0.942127 0.973264 0.811983 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7331(3) 0.9255(3) 0.6740(3) 0.0540(7) Uani 1 1 d . . . . .
H33 H 0.764120 1.031195 0.658755 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5829(4) 0.8070(3) 0.6055(2) 0.0535(6) Uani 1 1 d . . . . .
H34 H 0.510290 0.831581 0.544388 0.064 Uiso 1 1 calc R U . . .


_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
F21 C21A 1.228(6) . ?
C21A C20 1.368(3) . ?
C21A C22 1.380(3) . ?
C25A C24 1.379(3) . ?
C25A C20 1.380(3) . ?
C25A H25A 0.9500 . ?
F15 C15B 1.326(3) . ?
C15B C14 1.377(3) . ?
C15B C10 1.378(3) . ?
C11B C10 1.371(4) . ?
C11B C12 1.386(4) . ?
C11B H11B 0.9500 . ?
C21B C20 1.368(3) . ?
C21B C22 1.380(3) . ?
C21B H21B 0.9500 . ?
F25 C25B 1.313(3) . ?
C25B C24 1.379(3) . ?
C25B C20 1.380(3) . ?
F11 C11A 1.343(5) . ?
C11A C10 1.371(4) . ?
C11A C12 1.386(4) . ?
C15A C14 1.377(3) . ?
C15A C10 1.378(3) . ?
C15A H15A 0.9500 . ?
C31 F31 1.357(3) . ?
C31 C30 1.369(3) . ?
C31 C32 1.383(3) . ?
C35 C30 1.376(3) . ?
C35 C34 1.401(3) . ?
C35 H35 0.9500 . ?
O1 B1 1.356(3) . ?
O1 C10 1.390(3) . ?
B1 O3 1.363(3) . ?
B1 O2 1.365(3) . ?
O2 C20 1.384(2) . ?
O3 C30 1.383(2) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F21 C21A C20 113.0(4) . . ?
F21 C21A C22 125.7(4) . . ?
C20 C21A C22 120.6(2) . . ?
C24 C25A C20 121.4(2) . . ?
C24 C25A H25A 119.3 . . ?
C20 C25A H25A 119.3 . . ?
F15 C15B C14 121.6(2) . . ?
F15 C15B C10 117.6(2) . . ?
C14 C15B C10 120.8(2) . . ?
C10 C11B C12 120.5(2) . . ?
C10 C11B H11B 119.8 . . ?
C12 C11B H11B 119.8 . . ?
C20 C21B C22 120.6(2) . . ?
C20 C21B H21B 119.7 . . ?
C22 C21B H21B 119.7 . . ?
F25 C25B C24 121.5(2) . . ?
F25 C25B C20 117.1(2) . . ?
C24 C25B C20 121.4(2) . . ?
F11 C11A C10 112.8(3) . . ?
F11 C11A C12 126.3(3) . . ?
C10 C11A C12 120.5(2) . . ?
C14 C15A C10 120.8(2) . . ?
C14 C15A H15A 119.6 . . ?
C10 C15A H15A 119.6 . . ?
F31 C31 C30 118.76(19) . . ?
F31 C31 C32 119.0(2) . . ?
C30 C31 C32 122.2(2) . . ?
C30 C35 C34 119.4(2) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
B1 O1 C10 121.37(17) . . ?
O1 B1 O3 120.68(19) . . ?
O1 B1 O2 119.38(19) . . ?
O3 B1 O2 119.72(19) . . ?
B1 O2 C20 123.07(16) . . ?
B1 O3 C30 121.83(16) . . ?
C11A C10 C15A 119.3(2) . . ?
C11B C10 C15B 119.3(2) . . ?
C11A C10 O1 121.6(2) . . ?
C11B C10 O1 121.6(2) . . ?
C15A C10 O1 119.1(2) . . ?
C15B C10 O1 119.1(2) . . ?
C13 C12 C11B 119.5(3) . . ?
C13 C12 C11A 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11B C12 H12 120.3 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15B 119.8(2) . . ?
C13 C14 C15A 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15B C14 H14 120.1 . . ?
C21B C20 C25B 119.0(2) . . ?
C21A C20 C25A 119.0(2) . . ?
C21B C20 O2 119.62(18) . . ?
C21A C20 O2 119.62(18) . . ?
C25B C20 O2 121.2(2) . . ?
C25A C20 O2 121.2(2) . . ?
C21B C22 C23 119.7(2) . . ?
C21A C22 C23 119.7(2) . . ?
C21A C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25A 119.2(2) . . ?
C23 C24 C25B 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C25A C24 H24 120.4 . . ?
C31 C30 C35 119.4(2) . . ?
C31 C30 O3 121.4(2) . . ?
C35 C30 O3 119.1(2) . . ?
C33 C32 C31 118.3(2) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?

_refine_diff_density_max         0.281
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_RM2242_a
_database_code_depnum_ccdc_archive 'CCDC 2208553'
loop_
_audit_author_name
_audit_author_address
'Yara van Ingen'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2022-09-21 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H6 B F9 O3'
_chemical_formula_sum            'C18 H6 B F9 O3'
_chemical_formula_weight         452.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3358(9)
_cell_length_b                   13.4129(11)
_cell_length_c                   13.6547(8)
_cell_angle_alpha                69.358(6)
_cell_angle_beta                 69.479(6)
_cell_angle_gamma                72.094(7)
_cell_volume                     1779.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200.00(10)
_cell_measurement_reflns_used    4736
_cell_measurement_theta_min      4.1920
_cell_measurement_theta_max      72.1830

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.781
_exptl_crystal_size_mid          0.607
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    1.587
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'w/ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13090
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         72.850
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6900
_reflns_number_gt                4534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP, shelxl, Mercury, CorelDRaw'
_computing_publication_material  publCIF
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1556P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6900
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2634
_refine_ls_wR_factor_gt          0.2203
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.7111(3) 0.6231(2) 0.70468(18) 0.0565(6) Uani 1 1 d . . . . .
O2 O 0.9022(3) 0.6899(2) 0.64091(18) 0.0567(6) Uani 1 1 d . . . . .
B2 B 0.5633(5) 0.2343(4) 0.7327(3) 0.0552(9) Uani 1 1 d . . . . .
O3 O 0.7685(2) 0.6851(2) 0.81905(17) 0.0531(6) Uani 1 1 d . . . . .
O4 O 0.5198(3) 0.3178(2) 0.6542(2) 0.0655(7) Uani 1 1 d . . . . .
O5 O 0.5351(3) 0.2447(2) 0.83426(19) 0.0584(6) Uani 1 1 d . . . . .
O6 O 0.6376(3) 0.1392(2) 0.70895(18) 0.0561(6) Uani 1 1 d . . . . .
C10 C 0.5918(3) 0.6152(3) 0.7785(3) 0.0498(8) Uani 1 1 d . . . . .
F11 F 0.5282(3) 0.8038(2) 0.74280(19) 0.0693(6) Uani 1 1 d . . . . .
C11 C 0.4984(4) 0.7055(3) 0.7973(3) 0.0555(8) Uani 1 1 d . . . . .
C12 C 0.3783(4) 0.6986(4) 0.8682(3) 0.0631(9) Uani 1 1 d . . . . .
H12 H 0.316566 0.760570 0.880264 0.076 Uiso 1 1 calc R U . . .
C14 C 0.4410(4) 0.5017(4) 0.9044(3) 0.0598(9) Uani 1 1 d . . . . .
H14 H 0.420590 0.433418 0.939684 0.072 Uiso 1 1 calc R U . . .
F13 F 0.2372(3) 0.5871(3) 0.9916(2) 0.0872(8) Uani 1 1 d . . . . .
C13 C 0.3536(4) 0.5964(4) 0.9201(3) 0.0645(10) Uani 1 1 d . . . . .
F15 F 0.6502(3) 0.4256(2) 0.8158(2) 0.0700(6) Uani 1 1 d . . . . .
C15 C 0.5601(4) 0.5142(3) 0.8336(3) 0.0536(8) Uani 1 1 d . . . . .
C20 C 0.9263(4) 0.6860(3) 0.5353(3) 0.0525(8) Uani 1 1 d . . . . .
F21 F 0.7385(3) 0.8152(2) 0.5147(2) 0.0820(8) Uani 1 1 d . . . . .
C21 C 0.8465(4) 0.7496(3) 0.4713(3) 0.0601(9) Uani 1 1 d . . . . .
C22 C 0.8725(5) 0.7488(4) 0.3643(3) 0.0725(12) Uani 1 1 d . . . . .
H22 H 0.816721 0.791808 0.321874 0.087 Uiso 1 1 calc R U . . .
F23 F 1.0111(3) 0.6782(3) 0.22091(19) 0.1011(11) Uani 1 1 d . . . . .
C23 C 0.9843(5) 0.6816(4) 0.3244(3) 0.0689(11) Uani 1 1 d . . . . .
C24 C 1.0687(4) 0.6179(4) 0.3833(3) 0.0662(10) Uani 1 1 d . . . . .
H24 H 1.144179 0.573625 0.353365 0.079 Uiso 1 1 calc R U . . .
F25 F 1.1181(3) 0.5604(3) 0.55101(19) 0.0779(7) Uani 1 1 d . . . . .
C25 C 1.0383(4) 0.6214(3) 0.4897(3) 0.0566(8) Uani 1 1 d . . . . .
C30 C 0.8402(3) 0.7365(3) 0.8403(2) 0.0467(7) Uani 1 1 d . . . . .
F31 F 0.7914(3) 0.8949(2) 0.70692(19) 0.0742(7) Uani 1 1 d . . . . .
C31 C 0.8518(4) 0.8423(3) 0.7862(3) 0.0537(8) Uani 1 1 d . . . . .
C32 C 0.9168(4) 0.8963(4) 0.8116(3) 0.0678(11) Uani 1 1 d . . . . .
H32 H 0.922577 0.968288 0.774227 0.081 Uiso 1 1 calc R U . . .
F33 F 1.0388(3) 0.8895(3) 0.9214(3) 0.1063(12) Uani 1 1 d . . . . .
C33 C 0.9732(4) 0.8388(5) 0.8951(4) 0.0732(13) Uani 1 1 d . . . . .
C34 C 0.9628(5) 0.7350(5) 0.9541(4) 0.0754(13) Uani 1 1 d . . . . .
H34 H 0.998213 0.699754 1.012560 0.090 Uiso 1 1 calc R U . . .
F35 F 0.8849(4) 0.5818(3) 0.9792(2) 0.0953(9) Uani 1 1 d . . . . .
C35 C 0.8985(4) 0.6841(4) 0.9246(3) 0.0616(9) Uani 1 1 d . . . . .
C40 C 0.4311(4) 0.4084(3) 0.6771(3) 0.0537(8) Uani 1 1 d . . . . .
F41 F 0.5825(3) 0.5168(2) 0.57140(18) 0.0733(7) Uani 1 1 d . . . . .
C41 C 0.4615(4) 0.5102(3) 0.6307(2) 0.0562(8) Uani 1 1 d . . . . .
C42 C 0.3724(5) 0.6040(3) 0.6447(3) 0.0639(10) Uani 1 1 d . . . . .
H42 H 0.393801 0.672123 0.612347 0.077 Uiso 1 1 calc R U . . .
F43 F 0.1615(3) 0.6832(3) 0.7255(2) 0.0928(9) Uani 1 1 d . . . . .
C43 C 0.2494(5) 0.5926(4) 0.7093(3) 0.0660(10) Uani 1 1 d . . . . .
C44 C 0.2141(4) 0.4942(4) 0.7578(3) 0.0647(10) Uani 1 1 d . . . . .
H44 H 0.131016 0.488802 0.801478 0.078 Uiso 1 1 calc R U . . .
F45 F 0.2763(3) 0.3048(2) 0.7850(2) 0.0845(8) Uani 1 1 d . . . . .
C45 C 0.3069(4) 0.4032(3) 0.7393(3) 0.0611(9) Uani 1 1 d . . . . .
C50 C 0.5904(4) 0.1686(3) 0.9127(2) 0.0492(7) Uani 1 1 d . . . . .
F51 F 0.3870(3) 0.1434(3) 1.0243(2) 0.0931(9) Uani 1 1 d . . . . .
C51 C 0.5133(4) 0.1191(4) 1.0110(3) 0.0624(10) Uani 1 1 d . . . . .
C52 C 0.5639(6) 0.0462(4) 1.0935(3) 0.0769(14) Uani 1 1 d . . . . .
H52 H 0.511084 0.013185 1.159189 0.092 Uiso 1 1 calc R U . . .
F53 F 0.7476(5) -0.0480(3) 1.1546(3) 0.1225(15) Uani 1 1 d . . . . .
C53 C 0.6949(6) 0.0238(4) 1.0758(3) 0.0781(14) Uani 1 1 d . . . . .
C54 C 0.7757(5) 0.0712(4) 0.9809(4) 0.0696(11) Uani 1 1 d . . . . .
H54 H 0.864318 0.054811 0.970850 0.084 Uiso 1 1 calc R U . . .
F55 F 0.7959(3) 0.1915(3) 0.80625(19) 0.0779(7) Uani 1 1 d . . . . .
C55 C 0.7210(4) 0.1437(3) 0.9011(3) 0.0540(8) Uani 1 1 d . . . . .
C60 C 0.6675(4) 0.1254(3) 0.6063(3) 0.0534(8) Uani 1 1 d . . . . .
F61 F 0.4550(3) 0.1238(3) 0.6295(2) 0.0829(8) Uani 1 1 d . . . . .
C61 C 0.5775(4) 0.1141(3) 0.5678(3) 0.0589(9) Uani 1 1 d . . . . .
C62 C 0.6077(5) 0.0956(4) 0.4676(3) 0.0711(12) Uani 1 1 d . . . . .
H62 H 0.544969 0.091892 0.440519 0.085 Uiso 1 1 calc R U . . .
F63 F 0.7676(4) 0.0629(3) 0.3122(2) 0.1123(12) Uani 1 1 d . . . . .
C63 C 0.7356(6) 0.0831(4) 0.4100(3) 0.0765(13) Uani 1 1 d . . . . .
C64 C 0.8287(5) 0.0928(4) 0.4449(3) 0.0772(12) Uani 1 1 d . . . . .
H64 H 0.914005 0.085549 0.403167 0.093 Uiso 1 1 calc R U . . .
F65 F 0.8827(3) 0.1232(3) 0.5815(2) 0.0861(8) Uani 1 1 d . . . . .
C65 C 0.7930(4) 0.1137(3) 0.5435(3) 0.0619(9) Uani 1 1 d . . . . .
B1 B 0.7944(4) 0.6677(4) 0.7197(3) 0.0516(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
O1 B1 1.364(5) . ?
O1 C10 1.383(4) . ?
O2 B1 1.348(5) . ?
O2 C20 1.388(4) . ?
B2 O4 1.353(5) . ?
B2 O5 1.357(5) . ?
B2 O6 1.372(5) . ?
O3 C30 1.368(4) . ?
O3 B1 1.372(4) . ?
O4 C40 1.371(5) . ?
O5 C50 1.374(4) . ?
O6 C60 1.387(4) . ?
C10 C11 1.377(6) . ?
C10 C15 1.386(5) . ?
F11 C11 1.346(4) . ?
C11 C12 1.375(6) . ?
C12 C13 1.369(7) . ?
C12 H12 0.9300 . ?
C14 C15 1.377(6) . ?
C14 C13 1.382(6) . ?
C14 H14 0.9300 . ?
F13 C13 1.350(5) . ?
F15 C15 1.341(5) . ?
C20 C21 1.366(5) . ?
C20 C25 1.378(6) . ?
F21 C21 1.349(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
F23 C23 1.351(4) . ?
C23 C24 1.359(7) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
F25 C25 1.335(5) . ?
C30 C31 1.373(5) . ?
C30 C35 1.390(5) . ?
F31 C31 1.350(4) . ?
C31 C32 1.368(5) . ?
C32 C33 1.376(7) . ?
C32 H32 0.9300 . ?
F33 C33 1.346(4) . ?
C33 C34 1.358(8) . ?
C34 C35 1.366(6) . ?
C34 H34 0.9300 . ?
F35 C35 1.338(6) . ?
C40 C45 1.374(6) . ?
C40 C41 1.383(5) . ?
F41 C41 1.338(5) . ?
C41 C42 1.376(6) . ?
C42 C43 1.386(7) . ?
C42 H42 0.9300 . ?
F43 C43 1.345(5) . ?
C43 C44 1.365(7) . ?
C44 C45 1.380(6) . ?
C44 H44 0.9300 . ?
F45 C45 1.342(5) . ?
C50 C55 1.377(5) . ?
C50 C51 1.383(5) . ?
F51 C51 1.327(5) . ?
C51 C52 1.373(7) . ?
C52 C53 1.371(8) . ?
C52 H52 0.9300 . ?
F53 C53 1.345(5) . ?
C53 C54 1.367(8) . ?
C54 C55 1.368(6) . ?
C54 H54 0.9300 . ?
F55 C55 1.337(4) . ?
C60 C61 1.368(5) . ?
C60 C65 1.373(6) . ?
F61 C61 1.342(5) . ?
C61 C62 1.381(6) . ?
C62 C63 1.376(8) . ?
C62 H62 0.9300 . ?
F63 C63 1.358(5) . ?
C63 C64 1.356(8) . ?
C64 C65 1.367(6) . ?
C64 H64 0.9300 . ?
F65 C65 1.348(5) . ?

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
B1 O1 C10 121.0(2) . . ?
B1 O2 C20 123.1(3) . . ?
O4 B2 O5 120.4(4) . . ?
O4 B2 O6 119.6(3) . . ?
O5 B2 O6 120.0(3) . . ?
C30 O3 B1 123.0(3) . . ?
B2 O4 C40 121.8(3) . . ?
B2 O5 C50 122.7(3) . . ?
B2 O6 C60 121.5(3) . . ?
C11 C10 O1 122.3(3) . . ?
C11 C10 C15 117.2(3) . . ?
O1 C10 C15 120.4(3) . . ?
F11 C11 C12 119.8(4) . . ?
F11 C11 C10 117.4(3) . . ?
C12 C11 C10 122.8(4) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 H12 121.6 . . ?
C11 C12 H12 121.6 . . ?
C15 C14 C13 116.1(4) . . ?
C15 C14 H14 121.9 . . ?
C13 C14 H14 121.9 . . ?
F13 C13 C12 118.2(4) . . ?
F13 C13 C14 117.8(4) . . ?
C12 C13 C14 124.0(4) . . ?
F15 C15 C14 119.3(3) . . ?
F15 C15 C10 117.8(3) . . ?
C14 C15 C10 122.9(4) . . ?
C21 C20 C25 117.9(3) . . ?
C21 C20 O2 122.2(3) . . ?
C25 C20 O2 119.7(3) . . ?
F21 C21 C20 118.1(3) . . ?
F21 C21 C22 119.4(4) . . ?
C20 C21 C22 122.5(4) . . ?
C23 C22 C21 116.7(4) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
F23 C23 C24 118.5(4) . . ?
F23 C23 C22 117.9(4) . . ?
C24 C23 C22 123.5(3) . . ?
C23 C24 C25 117.5(4) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
F25 C25 C20 118.4(3) . . ?
F25 C25 C24 119.8(4) . . ?
C20 C25 C24 121.8(4) . . ?
O3 C30 C31 123.0(3) . . ?
O3 C30 C35 120.1(3) . . ?
C31 C30 C35 116.8(3) . . ?
F31 C31 C32 119.7(4) . . ?
F31 C31 C30 117.0(3) . . ?
C32 C31 C30 123.3(3) . . ?
C31 C32 C33 116.7(4) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
F33 C33 C34 118.7(4) . . ?
F33 C33 C32 118.1(5) . . ?
C34 C33 C32 123.2(4) . . ?
C33 C34 C35 117.8(4) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
F35 C35 C34 120.7(4) . . ?
F35 C35 C30 117.1(3) . . ?
C34 C35 C30 122.2(4) . . ?
O4 C40 C45 121.8(4) . . ?
O4 C40 C41 120.5(4) . . ?
C45 C40 C41 117.5(4) . . ?
F41 C41 C42 119.3(4) . . ?
F41 C41 C40 118.4(4) . . ?
C42 C41 C40 122.3(4) . . ?
C41 C42 C43 117.1(4) . . ?
C41 C42 H42 121.5 . . ?
C43 C42 H42 121.5 . . ?
F43 C43 C44 118.9(4) . . ?
F43 C43 C42 117.9(4) . . ?
C44 C43 C42 123.2(4) . . ?
C43 C44 C45 117.1(4) . . ?
C43 C44 H44 121.4 . . ?
C45 C44 H44 121.4 . . ?
F45 C45 C40 118.0(4) . . ?
F45 C45 C44 119.2(4) . . ?
C40 C45 C44 122.8(4) . . ?
O5 C50 C55 122.7(3) . . ?
O5 C50 C51 119.9(4) . . ?
C55 C50 C51 117.2(3) . . ?
F51 C51 C52 119.9(4) . . ?
F51 C51 C50 118.1(4) . . ?
C52 C51 C50 121.9(4) . . ?
C53 C52 C51 117.7(4) . . ?
C53 C52 H52 121.2 . . ?
C51 C52 H52 121.2 . . ?
F53 C53 C54 117.9(6) . . ?
F53 C53 C52 119.1(5) . . ?
C54 C53 C52 123.0(4) . . ?
C53 C54 C55 117.3(5) . . ?
C53 C54 H54 121.4 . . ?
C55 C54 H54 121.4 . . ?
F55 C55 C54 119.7(4) . . ?
F55 C55 C50 117.5(3) . . ?
C54 C55 C50 122.8(4) . . ?
C61 C60 C65 117.7(3) . . ?
C61 C60 O6 122.1(4) . . ?
C65 C60 O6 119.9(3) . . ?
F61 C61 C60 118.0(3) . . ?
F61 C61 C62 119.5(4) . . ?
C60 C61 C62 122.5(4) . . ?
C63 C62 C61 116.5(4) . . ?
C63 C62 H62 121.8 . . ?
C61 C62 H62 121.8 . . ?
C64 C63 F63 119.4(5) . . ?
C64 C63 C62 123.3(4) . . ?
F63 C63 C62 117.3(5) . . ?
C63 C64 C65 117.8(5) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
F65 C65 C64 119.7(4) . . ?
F65 C65 C60 118.2(3) . . ?
C64 C65 C60 122.1(4) . . ?
O2 B1 O1 121.1(3) . . ?
O2 B1 O3 120.6(3) . . ?
O1 B1 O3 118.2(3) . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.079




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