# 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_rm2318_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2281020'
loop_
_audit_author_name
_audit_author_address
'Yara van Ingen'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-10-16 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 H9 B Cl6 O3'
_chemical_formula_sum            'C18 H9 B Cl6 O3'
_chemical_formula_weight         496.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.3506(7)
_cell_length_b                   13.3506(7)
_cell_length_c                   21.3882(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3301.5(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1465
_cell_measurement_theta_min      4.1600
_cell_measurement_theta_max      28.1570

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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     0.71073
_diffrn_radiation_type           MoK\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            2890
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.651
_diffrn_reflns_theta_max         29.774
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1738
_reflns_number_gt                1346
_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.
 
 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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelxle, Mercury, ORTEP, CorelDraw'
_computing_publication_material  publCIF
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²+12.1021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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         1738
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
B1 B 0.666667 0.333333 0.5216(2) 0.0301(9) Uani 1 3 d S T P . .
Cl2 Cl 0.85675(10) 0.47582(10) 0.39537(4) 0.0721(4) Uani 1 1 d . . . . .
Cl02 Cl 0.84120(12) 0.49189(11) 0.64518(5) 0.0884(5) Uani 1 1 d . . . . .
O003 O 0.78331(16) 0.37994(16) 0.52189(10) 0.0406(5) Uani 1 1 d . . . . .
C005 C 0.8604(2) 0.4970(2) 0.52041(14) 0.0386(6) Uani 1 1 d . . . . .
C006 C 0.9072(3) 0.5524(3) 0.46425(16) 0.0444(7) Uani 1 1 d . . . . .
C008 C 0.9946(3) 0.6662(3) 0.4628(2) 0.0576(10) Uani 1 1 d . . . . .
H008 H 1.027272 0.702565 0.424007 0.069 Uiso 1 1 calc R U . . .
C009 C 0.8991(3) 0.5598(3) 0.57483(17) 0.0543(8) Uani 1 1 d . . . . .
C00A C 0.9866(3) 0.6761(3) 0.5737(2) 0.0682(11) Uani 1 1 d . . . . .
H00A H 1.012671 0.719463 0.611327 0.082 Uiso 1 1 calc R U . . .
C00B C 1.0339(3) 0.7263(3) 0.5173(2) 0.0677(12) Uani 1 1 d . . . . .
H00B H 1.095106 0.804285 0.516257 0.081 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
B1 O003 1.3577(19) 3_665 ?
B1 O003 1.3577(19) 2_655 ?
B1 O003 1.3577(19) . ?
Cl2 C006 1.727(4) . ?
Cl02 C009 1.727(4) . ?
O003 C005 1.376(3) . ?
C005 C009 1.376(5) . ?
C005 C006 1.385(4) . ?
C006 C008 1.377(5) . ?
C008 C00B 1.364(6) . ?
C009 C00A 1.401(5) . ?
C00A C00B 1.370(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
O003 B1 O003 119.998(5) 3_665 2_655 ?
O003 B1 O003 119.999(5) 3_665 . ?
O003 B1 O003 119.997(5) 2_655 . ?
B1 O003 C005 123.76(18) . . ?
C009 C005 O003 120.8(3) . . ?
C009 C005 C006 118.4(3) . . ?
O003 C005 C006 120.6(3) . . ?
C008 C006 C005 121.1(3) . . ?
C008 C006 Cl2 119.9(3) . . ?
C005 C006 Cl2 119.0(2) . . ?
C00B C008 C006 119.6(4) . . ?
C005 C009 C00A 120.8(4) . . ?
C005 C009 Cl02 118.9(2) . . ?
C00A C009 Cl02 120.2(3) . . ?
C00B C00A C009 118.8(4) . . ?
C008 C00B C00A 121.2(3) . . ?

_refine_diff_density_max         0.962
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.077



_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_RM2326a_a
_database_code_depnum_ccdc_archive 'CCDC 2281021'
loop_
_audit_author_name
_audit_author_address
'Yara van Ingen'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-10-16 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         'C21 H12 B F9 O3'
_chemical_formula_sum            'C21 H12 B F9 O3'
_chemical_formula_weight         494.12

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1659(3)
_cell_length_b                   10.0959(2)
_cell_length_c                   14.2062(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.945(2)
_cell_angle_gamma                90
_cell_volume                     2170.01(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4005
_cell_measurement_theta_min      4.0470
_cell_measurement_theta_max      72.6340

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.253
_exptl_absorpt_coefficient_mu    1.351
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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            8271
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         5.267
_diffrn_reflns_theta_max         72.709
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4208
_reflns_number_gt                3301
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelxle, Mercury, ORTEP, 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)+(0.0705P)²+0.1201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_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         4208
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.30444(7) 0.37928(11) 0.24274(8) 0.0514(3) Uani 1 1 d . . . . .
B1 B 0.25558(11) 0.27799(17) 0.27484(13) 0.0436(4) Uani 1 1 d . . . . .
O2 O 0.17105(7) 0.26118(10) 0.23820(8) 0.0442(3) Uani 1 1 d . . . . .
O3 O 0.28996(7) 0.19472(12) 0.34259(9) 0.0545(3) Uani 1 1 d . . . . .
F10 F 0.20273(11) 0.52520(15) 0.36475(8) 0.0911(4) Uani 1 1 d . . . . .
C10 C 0.26795(9) 0.47211(15) 0.17986(11) 0.0440(3) Uani 1 1 d . . . . .
F11 F 0.32703(13) 0.62125(17) 0.35662(10) 0.1095(6) Uani 1 1 d . . . . .
C11 C 0.26201(11) 0.44718(18) 0.08429(12) 0.0539(4) Uani 1 1 d . . . . .
H11 H 0.279771 0.363753 0.061123 0.065 Uiso 1 1 calc R U . . .
F12 F 0.20866(15) 0.73416(15) 0.33794(10) 0.1240(7) Uani 1 1 d . . . . .
C12 C 0.23010(13) 0.5441(2) 0.02233(12) 0.0605(5) Uani 1 1 d . . . . .
H12 H 0.225829 0.526938 -0.043570 0.073 Uiso 1 1 calc R U . . .
C13 C 0.20447(14) 0.6653(2) 0.05521(13) 0.0634(5) Uani 1 1 d . . . . .
H13 H 0.183005 0.731729 0.012173 0.076 Uiso 1 1 calc R U . . .
C14 C 0.21002(14) 0.68993(18) 0.15083(13) 0.0629(5) Uani 1 1 d . . . . .
H14 H 0.192333 0.773564 0.173706 0.076 Uiso 1 1 calc R U . . .
C15 C 0.24129(12) 0.59326(16) 0.21366(11) 0.0515(4) Uani 1 1 d . . . . .
C16 C 0.24562(19) 0.6187(2) 0.31779(14) 0.0773(6) Uani 1 1 d . . . . .
F20 F 0.19719(9) 0.05058(16) 0.11186(9) 0.0875(4) Uani 1 1 d . . . . .
C20 C 0.11422(9) 0.16897(14) 0.27263(11) 0.0404(3) Uani 1 1 d . . . . .
F21 F 0.08398(11) 0.16468(13) 0.06288(8) 0.0861(4) Uani 1 1 d . . . . .
C21 C 0.08696(10) 0.18151(16) 0.36278(11) 0.0479(4) Uani 1 1 d . . . . .
H21 H 0.110512 0.249621 0.403236 0.057 Uiso 1 1 calc R U . . .
F22 F 0.07543(11) -0.04665(13) 0.06933(10) 0.0918(4) Uani 1 1 d . . . . .
C22 C 0.02503(12) 0.0941(2) 0.39384(14) 0.0614(5) Uani 1 1 d . . . . .
H22 H 0.005362 0.103196 0.455571 0.074 Uiso 1 1 calc R U . . .
C23 C -0.00810(13) -0.0054(2) 0.33645(16) 0.0715(6) Uani 1 1 d . . . . .
H23 H -0.050193 -0.065502 0.358571 0.086 Uiso 1 1 calc R U . . .
C24 C 0.01949(13) -0.01835(19) 0.24670(16) 0.0671(5) Uani 1 1 d . . . . .
H24 H -0.003731 -0.087631 0.207101 0.081 Uiso 1 1 calc R U . . .
C25 C 0.08125(10) 0.06923(15) 0.21322(12) 0.0483(4) Uani 1 1 d . . . . .
C26 C 0.10947(14) 0.05948(18) 0.11515(14) 0.0631(5) Uani 1 1 d . . . . .
F30 F 0.35498(13) -0.06571(16) 0.30182(13) 0.1089(5) Uani 1 1 d . . . . .
C30 C 0.37579(10) 0.20665(19) 0.38272(13) 0.0548(4) Uani 1 1 d . . . . .
F31 F 0.38623(11) 0.0774(2) 0.19923(10) 0.1107(6) Uani 1 1 d . . . . .
C31 C 0.39498(13) 0.2987(2) 0.45249(15) 0.0657(5) Uani 1 1 d . . . . .
H31 H 0.350684 0.358364 0.470383 0.079 Uiso 1 1 calc R U . . .
F32 F 0.48727(13) -0.0503(3) 0.25981(18) 0.1673(11) Uani 1 1 d . . . . .
C32 C 0.47956(14) 0.3039(3) 0.49670(17) 0.0808(6) Uani 1 1 d . . . . .
H32 H 0.493309 0.367244 0.544918 0.097 Uiso 1 1 calc R U . . .
C33 C 0.54251(14) 0.2181(3) 0.4708(2) 0.0980(9) Uani 1 1 d . . . . .
H33 H 0.600183 0.221496 0.501364 0.118 Uiso 1 1 calc R U . . .
C34 C 0.52369(14) 0.1273(3) 0.4013(2) 0.0980(9) Uani 1 1 d . . . . .
H34 H 0.568703 0.068642 0.383724 0.118 Uiso 1 1 calc R U . . .
C35 C 0.43923(12) 0.1189(2) 0.35547(15) 0.0698(5) Uani 1 1 d . . . . .
C36 C 0.41803(16) 0.0203(3) 0.28014(19) 0.0916(8) 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 1.360(2) . ?
O1 C10 1.3837(19) . ?
B1 O3 1.355(2) . ?
B1 O2 1.361(2) . ?
O2 C20 1.3808(17) . ?
O3 C30 1.3899(19) . ?
F10 C16 1.348(3) . ?
C10 C11 1.378(2) . ?
C10 C15 1.384(2) . ?
F11 C16 1.318(3) . ?
C11 C12 1.381(3) . ?
F12 C16 1.333(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.498(3) . ?
F20 C26 1.337(3) . ?
C20 C21 1.378(2) . ?
C20 C25 1.385(2) . ?
F21 C26 1.338(2) . ?
C21 C22 1.383(2) . ?
F22 C26 1.339(2) . ?
C22 C23 1.367(3) . ?
C23 C24 1.375(3) . ?
C24 C25 1.395(2) . ?
C25 C26 1.489(3) . ?
F30 C36 1.343(3) . ?
C30 C31 1.375(3) . ?
C30 C35 1.383(3) . ?
F31 C36 1.345(3) . ?
C31 C32 1.390(3) . ?
F32 C36 1.318(3) . ?
C32 C33 1.358(4) . ?
C33 C34 1.363(4) . ?
C34 C35 1.399(3) . ?
C35 C36 1.481(4) . ?

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 121.53(12) . . ?
O3 B1 O1 120.86(14) . . ?
O3 B1 O2 120.05(14) . . ?
O1 B1 O2 119.10(14) . . ?
B1 O2 C20 122.90(12) . . ?
B1 O3 C30 122.77(13) . . ?
C11 C10 O1 120.57(15) . . ?
C11 C10 C15 120.16(15) . . ?
O1 C10 C15 119.20(14) . . ?
C10 C11 C12 119.65(16) . . ?
C13 C12 C11 120.58(16) . . ?
C12 C13 C14 119.74(17) . . ?
C13 C14 C15 120.22(17) . . ?
C14 C15 C10 119.63(15) . . ?
C14 C15 C16 120.38(17) . . ?
C10 C15 C16 119.98(16) . . ?
F11 C16 F12 106.8(2) . . ?
F11 C16 F10 106.07(19) . . ?
F12 C16 F10 106.4(2) . . ?
F11 C16 C15 113.1(2) . . ?
F12 C16 C15 111.79(18) . . ?
F10 C16 C15 112.25(17) . . ?
C21 C20 O2 120.11(13) . . ?
C21 C20 C25 120.94(14) . . ?
O2 C20 C25 118.84(14) . . ?
C20 C21 C22 119.44(16) . . ?
C23 C22 C21 120.55(18) . . ?
C22 C23 C24 120.01(17) . . ?
C23 C24 C25 120.65(18) . . ?
C20 C25 C24 118.41(17) . . ?
C20 C25 C26 120.23(15) . . ?
C24 C25 C26 121.34(16) . . ?
F20 C26 F21 106.51(18) . . ?
F20 C26 F22 106.29(17) . . ?
F21 C26 F22 106.17(15) . . ?
F20 C26 C25 112.82(15) . . ?
F21 C26 C25 112.11(16) . . ?
F22 C26 C25 112.46(17) . . ?
C31 C30 C35 121.19(17) . . ?
C31 C30 O3 120.01(16) . . ?
C35 C30 O3 118.66(18) . . ?
C30 C31 C32 119.6(2) . . ?
C33 C32 C31 119.8(2) . . ?
C32 C33 C34 120.6(2) . . ?
C33 C34 C35 121.2(2) . . ?
C30 C35 C34 117.6(2) . . ?
C30 C35 C36 120.83(17) . . ?
C34 C35 C36 121.6(2) . . ?
F32 C36 F30 106.9(3) . . ?
F32 C36 F31 106.8(2) . . ?
F30 C36 F31 104.7(2) . . ?
F32 C36 C35 112.7(2) . . ?
F30 C36 C35 113.1(2) . . ?
F31 C36 C35 112.1(2) . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041


_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
