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

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

data_jky0125_a
_database_code_depnum_ccdc_archive 'CCDC 2115960'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H22 B4 Br4 F20 N4 O8, 2(C H2 Cl2), C H Cl2'
_chemical_formula_sum            'C55 H27 B4 Br4 Cl6 F20 N4 O8'
_chemical_formula_weight         1827.38
_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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   11.1341(4)
_cell_length_b                   27.7360(12)
_cell_length_c                   21.0109(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6488.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    149.25
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1026 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8117.
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    1.871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Shard
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      149.25
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5330
_reflns_number_total             7486
_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, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+16.9570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: C27(0.5) H27(0.5)
3.a Ternary CH refined with riding coordinates:
 C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C6(H6A,H6B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C17(H17), C2(H2), C19(H19), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
Br2 Br 0.13774(3) 0.69540(2) 0.66692(2) 0.02985(11) Uani 1 1 d . . . . .
Br1 Br 1.16898(3) 0.66569(2) 0.84780(2) 0.03238(11) Uani 1 1 d . . . . .
Cl2 Cl 0.77593(11) 0.56908(4) 0.30919(6) 0.0500(3) Uani 1 1 d . . . . .
Cl1 Cl 0.98913(12) 0.57179(5) 0.39000(6) 0.0541(3) Uani 1 1 d . . . . .
Cl3 Cl 0.88318(17) 0.50040(7) 1.16245(7) 0.0850(5) Uani 1 1 d . . . . .
F1 F 0.42549(17) 0.67230(8) 0.87262(10) 0.0266(5) Uani 1 1 d . . . . .
F10 F 0.87590(17) 0.66557(8) 0.65509(10) 0.0266(5) Uani 1 1 d . . . . .
F6 F 0.6019(2) 0.63901(8) 0.48529(10) 0.0315(5) Uani 1 1 d . . . . .
O4 O 0.74821(19) 0.74112(8) 0.61721(11) 0.0174(5) Uani 1 1 d . . . . .
F5 F 0.7070(2) 0.54505(8) 0.89278(11) 0.0354(6) Uani 1 1 d . . . . .
F9 F 0.97664(19) 0.58086(8) 0.63089(12) 0.0362(6) Uani 1 1 d . . . . .
O3 O 0.6352(2) 0.73403(8) 0.52017(11) 0.0193(5) Uani 1 1 d . . . . .
O2 O 0.55850(19) 0.65250(8) 0.77022(10) 0.0179(5) Uani 1 1 d . . . . .
F2 F 0.3385(2) 0.65079(9) 0.98685(11) 0.0418(6) Uani 1 1 d . . . . .
F7 F 0.7061(2) 0.55462(9) 0.46195(11) 0.0442(7) Uani 1 1 d . . . . .
O1 O 0.6583(2) 0.57472(9) 0.76976(11) 0.0217(5) Uani 1 1 d . . . . .
F8 F 0.8950(2) 0.52418(9) 0.53479(12) 0.0477(7) Uani 1 1 d . . . . .
N2 N 0.5383(2) 0.70406(10) 0.61188(13) 0.0144(6) Uani 1 1 d . . . . .
F4 F 0.6205(3) 0.52500(10) 1.00775(12) 0.0505(7) Uani 1 1 d . . . . .
F3 F 0.4339(3) 0.57748(10) 1.05655(11) 0.0520(7) Uani 1 1 d . . . . .
N1 N 0.7660(2) 0.63884(10) 0.81683(13) 0.0144(6) Uani 1 1 d . . . . .
C16 C 0.3017(3) 0.70066(13) 0.64532(17) 0.0195(7) Uani 1 1 d . . . . .
C18 C 0.4534(3) 0.71927(12) 0.57123(15) 0.0157(7) Uani 1 1 d . . . . .
C15 C 0.3887(3) 0.68547(12) 0.68851(16) 0.0183(7) Uani 1 1 d . . . . .
H15 H 0.366688 0.674458 0.729697 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3319(3) 0.71801(13) 0.58589(16) 0.0199(7) Uani 1 1 d . . . . .
H17 H 0.272584 0.728566 0.556524 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9220(3) 0.68989(13) 0.85305(17) 0.0192(7) Uani 1 1 d . . . . .
H2 H 0.948042 0.718792 0.873021 0.023 Uiso 1 1 calc R U . . .
C14 C 0.5075(3) 0.68678(12) 0.67021(15) 0.0148(7) Uani 1 1 d . . . . .
C1 C 0.8007(3) 0.68001(12) 0.84568(16) 0.0156(7) Uani 1 1 d . . . . .
C20 C 0.7034(3) 0.78776(13) 0.62866(19) 0.0202(8) Uani 1 1 d . . . . .
C19 C 0.5102(3) 0.73674(14) 0.51055(17) 0.0228(8) Uani 1 1 d . . . . .
H19 H 0.469944 0.747438 0.473275 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7362(3) 0.65848(12) 0.56897(16) 0.0174(7) Uani 1 1 d . . . . .
C3 C 1.0047(3) 0.65638(13) 0.83043(17) 0.0216(8) Uani 1 1 d . . . . .
C13 C 0.6063(3) 0.66769(13) 0.71138(16) 0.0186(7) Uani 1 1 d . . . . .
H13A H 0.646070 0.640219 0.689923 0.022 Uiso 1 1 calc R U . . .
H13B H 0.667077 0.693169 0.718543 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4748(3) 0.63381(13) 0.90256(16) 0.0204(8) Uani 1 1 d . . . . .
C28 C 0.8324(3) 0.64035(13) 0.60464(17) 0.0191(7) Uani 1 1 d . . . . .
C9 C 0.4292(3) 0.62425(14) 0.96265(18) 0.0261(8) Uani 1 1 d . . . . .
C4 C 0.9686(3) 0.61537(13) 0.79863(17) 0.0216(8) Uani 1 1 d . . . . .
H4 H 1.025369 0.593338 0.781465 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6139(3) 0.57209(14) 0.91376(18) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.5685(3) 0.60840(12) 0.87495(16) 0.0179(7) Uani 1 1 d . . . . .
C22 C 0.6981(3) 0.62680(13) 0.52167(17) 0.0223(8) Uani 1 1 d . . . . .
C6 C 0.7826(3) 0.56580(13) 0.76311(18) 0.0246(8) Uani 1 1 d . . . . .
H6A H 0.804279 0.562969 0.717563 0.029 Uiso 1 1 calc R U . . .
H6B H 0.804865 0.535448 0.784916 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7488(4) 0.58263(13) 0.50875(18) 0.0278(9) Uani 1 1 d . . . . .
C24 C 0.8441(4) 0.56722(14) 0.5452(2) 0.0313(9) Uani 1 1 d . . . . .
C5 C 0.8465(3) 0.60769(12) 0.79278(17) 0.0185(7) Uani 1 1 d . . . . .
C25 C 0.8857(3) 0.59614(14) 0.59402(18) 0.0252(8) Uani 1 1 d . . . . .
C11 C 0.5711(4) 0.56087(15) 0.97351(19) 0.0323(9) Uani 1 1 d . . . . .
C10 C 0.4777(4) 0.58723(16) 0.99830(18) 0.0328(10) Uani 1 1 d . . . . .
B2 B 0.6725(3) 0.71081(14) 0.57902(18) 0.0156(8) Uani 1 1 d . . . . .
B1 B 0.6291(3) 0.61842(14) 0.80535(19) 0.0166(8) Uani 1 1 d . . . . .
C26 C 0.9158(5) 0.5429(2) 0.3266(3) 0.0593(15) Uani 1 1 d . . . . .
H26A H 0.903850 0.508513 0.337462 0.071 Uiso 1 1 calc R U . . .
H26B H 0.967373 0.544448 0.288293 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7710(11) 0.5269(3) 1.1418(4) 0.051(3) Uani 0.5 1 d . . P . .
H27 H 0.775965 0.542115 1.098713 0.062 Uiso 0.5 1 calc R U P . .
H20A H 0.675(3) 0.8019(13) 0.5884(18) 0.019(10) Uiso 1 1 d . . . . .
H20B H 0.638(3) 0.7879(14) 0.6605(18) 0.028(11) Uiso 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
Br2 C16 1.886(3) . ?
Br1 C3 1.883(3) . ?
Cl2 C26 1.756(5) . ?
Cl1 C26 1.756(5) . ?
Cl3 C27 1.513(11) . ?
Cl3 C27 1.926(12) 2_665 ?
F1 C8 1.355(4) . ?
F10 C28 1.359(4) . ?
F6 C22 1.359(4) . ?
O4 C20 1.407(4) . ?
O4 B2 1.436(4) . ?
F5 C12 1.353(4) . ?
F9 C25 1.343(4) . ?
O3 C19 1.408(4) . ?
O3 B2 1.455(4) . ?
O2 C13 1.410(4) . ?
O2 B1 1.434(4) . ?
F2 C9 1.349(4) . ?
F7 C23 1.341(4) . ?
O1 C6 1.413(4) . ?
O1 B1 1.461(5) . ?
F8 C24 1.339(4) . ?
N2 C18 1.342(4) . ?
N2 C14 1.360(4) . ?
N2 B2 1.657(4) . ?
F4 C11 1.345(4) . ?
F3 C10 1.345(4) . ?
N1 C1 1.349(4) . ?
N1 C5 1.344(4) . ?
N1 B1 1.644(4) . ?
C16 C15 1.393(5) . ?
C16 C17 1.380(5) . ?
C18 C17 1.388(5) . ?
C18 C19 1.503(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(4) . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.387(4) . ?
C2 C3 1.391(5) . ?
C14 C13 1.496(4) . ?
C1 C20 1.505(5) 4_566 ?
C20 H20A 0.99(4) . ?
C20 H20B 0.98(4) . ?
C19 H19 0.9500 . ?
C21 C28 1.400(5) . ?
C21 C22 1.393(5) . ?
C21 B2 1.629(5) . ?
C3 C4 1.379(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 C9 1.386(5) . ?
C8 C7 1.386(5) . ?
C28 C25 1.381(5) . ?
C9 C10 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C12 C7 1.391(5) . ?
C12 C11 1.379(5) . ?
C7 B1 1.634(5) . ?
C22 C23 1.376(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.498(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.381(6) . ?
C11 C10 1.374(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C27 1.564(19) 2_665 ?
C27 H27 1.0000 . ?

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
C27 Cl3 C27 52.4(6) . 2_665 ?
C20 O4 B2 115.2(3) . . ?
C19 O3 B2 115.3(3) . . ?
C13 O2 B1 116.2(3) . . ?
C6 O1 B1 114.4(3) . . ?
C18 N2 C14 120.4(3) . . ?
C18 N2 B2 109.5(3) . . ?
C14 N2 B2 130.0(3) . . ?
C1 N1 B1 128.6(3) . . ?
C5 N1 C1 121.4(3) . . ?
C5 N1 B1 110.0(3) . . ?
C15 C16 Br2 119.6(3) . . ?
C17 C16 Br2 118.7(3) . . ?
C17 C16 C15 121.7(3) . . ?
N2 C18 C17 122.5(3) . . ?
N2 C18 C19 110.2(3) . . ?
C17 C18 C19 127.3(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C17 C18 116.6(3) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 H17 121.7 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
N2 C14 C15 120.2(3) . . ?
N2 C14 C13 117.4(3) . . ?
C15 C14 C13 122.4(3) . . ?
N1 C1 C2 119.8(3) . . ?
N1 C1 C20 117.2(3) . 4_566 ?
C2 C1 C20 123.0(3) . 4_566 ?
O4 C20 C1 110.6(3) . 4_566 ?
O4 C20 H20A 110(2) . . ?
O4 C20 H20B 112(2) . . ?
C1 C20 H20A 108(2) 4_566 . ?
C1 C20 H20B 106(2) 4_566 . ?
H20A C20 H20B 110(3) . . ?
O3 C19 C18 106.1(3) . . ?
O3 C19 H19 127.0 . . ?
C18 C19 H19 127.0 . . ?
C28 C21 B2 125.7(3) . . ?
C22 C21 C28 112.9(3) . . ?
C22 C21 B2 121.4(3) . . ?
C2 C3 Br1 119.0(3) . . ?
C4 C3 Br1 119.3(3) . . ?
C4 C3 C2 121.6(3) . . ?
O2 C13 C14 109.6(3) . . ?
O2 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
F1 C8 C9 115.1(3) . . ?
F1 C8 C7 120.7(3) . . ?
C7 C8 C9 124.0(3) . . ?
F10 C28 C21 120.3(3) . . ?
F10 C28 C25 115.4(3) . . ?
C25 C28 C21 124.2(3) . . ?
F2 C9 C8 120.9(4) . . ?
F2 C9 C10 119.6(3) . . ?
C10 C9 C8 119.5(4) . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
F5 C12 C7 119.3(3) . . ?
F5 C12 C11 115.9(3) . . ?
C11 C12 C7 124.8(4) . . ?
C8 C7 C12 113.4(3) . . ?
C8 C7 B1 126.8(3) . . ?
C12 C7 B1 119.8(3) . . ?
F6 C22 C21 119.0(3) . . ?
F6 C22 C23 115.8(3) . . ?
C23 C22 C21 125.2(3) . . ?
O1 C6 H6A 110.4 . . ?
O1 C6 H6B 110.4 . . ?
O1 C6 C5 106.8(3) . . ?
H6A C6 H6B 108.6 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
F7 C23 C22 121.0(4) . . ?
F7 C23 C24 120.1(3) . . ?
C22 C23 C24 118.9(4) . . ?
F8 C24 C23 120.7(4) . . ?
F8 C24 C25 119.8(4) . . ?
C23 C24 C25 119.4(4) . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 109.8(3) . . ?
C4 C5 C6 128.6(3) . . ?
F9 C25 C28 120.7(3) . . ?
F9 C25 C24 119.8(3) . . ?
C28 C25 C24 119.4(3) . . ?
F4 C11 C12 120.8(4) . . ?
F4 C11 C10 120.0(4) . . ?
C10 C11 C12 119.1(4) . . ?
F3 C10 C9 120.1(4) . . ?
F3 C10 C11 120.8(4) . . ?
C11 C10 C9 119.1(3) . . ?
O4 B2 O3 112.5(3) . . ?
O4 B2 N2 111.3(3) . . ?
O4 B2 C21 109.8(3) . . ?
O3 B2 N2 98.4(2) . . ?
O3 B2 C21 114.1(3) . . ?
C21 B2 N2 110.3(3) . . ?
O2 B1 O1 113.9(3) . . ?
O2 B1 N1 110.9(3) . . ?
O2 B1 C7 110.3(3) . . ?
O1 B1 N1 98.9(3) . . ?
O1 B1 C7 114.1(3) . . ?
C7 B1 N1 108.1(3) . . ?
Cl2 C26 H26A 109.1 . . ?
Cl2 C26 H26B 109.1 . . ?
Cl1 C26 Cl2 112.5(3) . . ?
Cl1 C26 H26A 109.1 . . ?
Cl1 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
Cl3 C27 Cl3 118.7(5) . 2_665 ?
Cl3 C27 C27 77.5(7) . 2_665 ?
Cl3 C27 H27 114.8 . . ?
Cl3 C27 H27 114.8 2_665 . ?
C27 C27 Cl3 50.1(7) 2_665 2_665 ?
C27 C27 H27 114.8 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br2 C16 C15 C14 175.9(3) . . . . ?
Br2 C16 C17 C18 -177.3(3) . . . . ?
Br1 C3 C4 C5 173.5(3) . . . . ?
F1 C8 C9 F2 2.8(5) . . . . ?
F1 C8 C9 C10 -176.8(3) . . . . ?
F1 C8 C7 C12 175.9(3) . . . . ?
F1 C8 C7 B1 -2.0(5) . . . . ?
F10 C28 C25 F9 -1.8(5) . . . . ?
F10 C28 C25 C24 177.6(3) . . . . ?
F6 C22 C23 F7 1.5(5) . . . . ?
F6 C22 C23 C24 -177.8(3) . . . . ?
F5 C12 C7 C8 -179.0(3) . . . . ?
F5 C12 C7 B1 -1.0(5) . . . . ?
F5 C12 C11 F4 -0.1(5) . . . . ?
F5 C12 C11 C10 179.2(3) . . . . ?
F2 C9 C10 F3 0.6(6) . . . . ?
F2 C9 C10 C11 -179.1(4) . . . . ?
F7 C23 C24 F8 -0.3(6) . . . . ?
F7 C23 C24 C25 -178.9(3) . . . . ?
O1 C6 C5 N1 1.4(4) . . . . ?
O1 C6 C5 C4 179.3(3) . . . . ?
F8 C24 C25 F9 -0.3(6) . . . . ?
F8 C24 C25 C28 -179.7(3) . . . . ?
N2 C18 C17 C16 0.7(5) . . . . ?
N2 C18 C19 O3 -4.2(4) . . . . ?
N2 C14 C13 O2 178.6(3) . . . . ?
F4 C11 C10 F3 -0.5(6) . . . . ?
F4 C11 C10 C9 179.3(4) . . . . ?
C16 C15 C14 N2 2.1(5) . . . . ?
C16 C15 C14 C13 -175.2(3) . . . . ?
C18 N2 C14 C15 -1.1(5) . . . . ?
C18 N2 C14 C13 176.4(3) . . . . ?
C18 N2 B2 O4 121.9(3) . . . . ?
C18 N2 B2 O3 3.6(3) . . . . ?
C18 N2 B2 C21 -116.1(3) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C15 C14 C13 O2 -4.0(5) . . . . ?
C17 C16 C15 C14 -1.8(5) . . . . ?
C17 C18 C19 O3 175.9(3) . . . . ?
C2 C3 C4 C5 -3.0(5) . . . . ?
C14 N2 C18 C17 -0.4(5) . . . . ?
C14 N2 C18 C19 179.8(3) . . . . ?
C14 N2 B2 O4 -57.6(4) . . . . ?
C14 N2 B2 O3 -175.9(3) . . . . ?
C14 N2 B2 C21 64.5(4) . . . . ?
C1 N1 C5 C4 2.6(5) . . . . ?
C1 N1 C5 C6 -179.3(3) . . . . ?
C1 N1 B1 O2 57.6(4) . . . . ?
C1 N1 B1 O1 177.5(3) . . . . ?
C1 N1 B1 C7 -63.4(4) . . . . ?
C1 C2 C3 Br1 -173.4(3) . . . . ?
C1 C2 C3 C4 3.2(5) . . . . ?
C20 O4 B2 O3 51.0(4) . . . . ?
C20 O4 B2 N2 -58.4(4) . . . . ?
C20 O4 B2 C21 179.3(3) . . . . ?
C19 O3 B2 O4 -123.9(3) . . . . ?
C19 O3 B2 N2 -6.6(3) . . . . ?
C19 O3 B2 C21 110.2(3) . . . . ?
C19 C18 C17 C16 -179.5(3) . . . . ?
C21 C28 C25 F9 -179.0(3) . . . . ?
C21 C28 C25 C24 0.4(6) . . . . ?
C21 C22 C23 F7 -179.7(3) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C3 C2 C1 N1 -0.4(5) . . . . ?
C3 C2 C1 C20 176.6(3) . . . 4_566 ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . . ?
C13 O2 B1 O1 -55.6(4) . . . . ?
C13 O2 B1 N1 54.9(4) . . . . ?
C13 O2 B1 C7 174.6(3) . . . . ?
C8 C9 C10 F3 -179.7(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C8 C7 B1 O2 -10.1(5) . . . . ?
C8 C7 B1 O1 -139.8(3) . . . . ?
C8 C7 B1 N1 111.2(4) . . . . ?
C28 C21 C22 F6 177.2(3) . . . . ?
C28 C21 C22 C23 -1.6(5) . . . . ?
C28 C21 B2 O4 15.8(5) . . . . ?
C28 C21 B2 O3 143.2(3) . . . . ?
C28 C21 B2 N2 -107.1(4) . . . . ?
C9 C8 C7 C12 -0.5(5) . . . . ?
C9 C8 C7 B1 -178.3(3) . . . . ?
C12 C7 B1 O2 172.1(3) . . . . ?
C12 C7 B1 O1 42.4(4) . . . . ?
C12 C7 B1 N1 -66.6(4) . . . . ?
C12 C11 C10 F3 -179.7(4) . . . . ?
C12 C11 C10 C9 0.0(6) . . . . ?
C7 C8 C9 F2 179.3(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C7 C12 C11 F4 179.9(3) . . . . ?
C7 C12 C11 C10 -0.9(6) . . . . ?
C22 C21 C28 F10 -176.2(3) . . . . ?
C22 C21 C28 C25 0.9(5) . . . . ?
C22 C21 B2 O4 -163.7(3) . . . . ?
C22 C21 B2 O3 -36.3(4) . . . . ?
C22 C21 B2 N2 73.3(4) . . . . ?
C22 C23 C24 F8 179.1(3) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C6 O1 B1 O2 121.4(3) . . . . ?
C6 O1 B1 N1 3.7(3) . . . . ?
C6 O1 B1 C7 -110.7(3) . . . . ?
C23 C24 C25 F9 178.3(3) . . . . ?
C23 C24 C25 C28 -1.1(6) . . . . ?
C5 N1 C1 C2 -2.4(5) . . . . ?
C5 N1 C1 C20 -179.6(3) . . . 4_566 ?
C5 N1 B1 O2 -122.7(3) . . . . ?
C5 N1 B1 O1 -2.8(3) . . . . ?
C5 N1 B1 C7 116.4(3) . . . . ?
C11 C12 C7 C8 1.1(5) . . . . ?
C11 C12 C7 B1 179.1(3) . . . . ?
B2 O4 C20 C1 -165.8(3) . . . 4_566 ?
B2 O3 C19 C18 7.2(4) . . . . ?
B2 N2 C18 C17 -179.9(3) . . . . ?
B2 N2 C18 C19 0.2(4) . . . . ?
B2 N2 C14 C15 178.4(3) . . . . ?
B2 N2 C14 C13 -4.2(5) . . . . ?
B2 C21 C28 F10 4.2(5) . . . . ?
B2 C21 C28 C25 -178.7(3) . . . . ?
B2 C21 C22 F6 -3.2(5) . . . . ?
B2 C21 C22 C23 178.1(3) . . . . ?
B1 O2 C13 C14 158.4(3) . . . . ?
B1 O1 C6 C5 -3.5(4) . . . . ?
B1 N1 C1 C2 177.3(3) . . . . ?
B1 N1 C1 C20 0.1(5) . . . 4_566 ?
B1 N1 C5 C4 -177.2(3) . . . . ?
B1 N1 C5 C6 0.9(4) . . . . ?
C27 Cl3 C27 Cl3 29.4(6) 2_665 . . 2_665 ?

_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_FINAL_a
_database_code_depnum_ccdc_archive 'CCDC 2115962'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         'C30 H28 B2 N2 O4'
_chemical_formula_sum            'C30 H28 B2 N2 O4'
_chemical_formula_weight         502.216
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.8349(13)
_cell_length_b                   9.0678(13)
_cell_length_c                   10.3304(16)
_cell_angle_alpha                112.635(3)
_cell_angle_beta                 99.067(4)
_cell_angle_gamma                108.572(4)
_cell_volume                     608.31(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3708
_cell_measurement_temperature    149.49
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.68
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.9478.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             264.124
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9929
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11686
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9929
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      149.49
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9929
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2051
_reflns_number_total             2672
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2864
_refine_diff_density_min         -0.2895
_refine_diff_density_rms         0.0585
_refine_ls_d_res_high            0.7795
_refine_ls_d_res_low             6.7531
_refine_ls_goodness_of_fit_ref   1.0584
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.0584
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+0.2015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1055
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C008(H00a,H00b), C00A(H00c,H00d)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00B(H00e), C00C(H00f), C00D(H00g), C00E(H00h),
 C00F(H00i), C00G(H00j), C00H(H00k), C00I(H00l)
;
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_refinement_flags_posn
O001 O 0.45227(14) 0.39538(12) 0.09598(10) 0.0218(2) Uani 1.000000 .
O002 O 0.61888(15) 0.56857(12) 0.36029(10) 0.0248(2) Uani 1.000000 .
N003 N 0.75642(16) 0.66116(14) 0.18616(12) 0.0197(3) Uani 1.000000 .
C004 C 0.6462(2) 0.73409(18) 0.44284(15) 0.0218(3) Uani 1.000000 .
C005 C 0.7544(2) 0.37683(17) 0.19861(15) 0.0216(3) Uani 1.000000 .
C006 C 0.7328(2) 0.86635(18) 0.40486(16) 0.0230(3) Uani 1.000000 .
C007 C 0.7894(2) 0.82044(18) 0.27499(16) 0.0234(3) Uani 1.000000 .
H007 H 0.8543(2) 0.91147(18) 0.25317(16) 0.0280(4) Uiso 1.000000 R
C008 C 0.8276(2) 0.62933(19) 0.05824(16) 0.0236(3) Uani 1.000000 .
H00a H 0.9043(2) 0.74369(19) 0.06448(16) 0.0284(4) Uiso 1.000000 R
H00b H 0.9120(2) 0.56902(19) 0.06332(16) 0.0284(4) Uiso 1.000000 R
C009 C 0.6971(2) 0.21049(18) 0.08212(16) 0.0253(3) Uani 1.000000 .
H009 H 0.5806(2) 0.16139(18) 0.00524(16) 0.0303(4) Uiso 1.000000 R
C00A C 0.3302(2) 0.48073(18) 0.08910(15) 0.0221(3) Uani 1.000000 .
H00c H 0.2754(2) 0.49576(18) 0.17095(15) 0.0265(4) Uiso 1.000000 R
H00d H 0.4029(2) 0.59848(18) 0.09966(15) 0.0265(4) Uiso 1.000000 R
C00B C 0.9278(2) 0.44311(19) 0.30832(16) 0.0264(3) Uani 1.000000 .
H00e H 0.9711(2) 0.55624(19) 0.39015(16) 0.0316(4) Uiso 1.000000 R
C00C C 0.9780(2) 0.1840(2) 0.18385(18) 0.0287(4) Uani 1.000000 .
H00f H 1.0538(2) 0.1197(2) 0.17785(18) 0.0344(4) Uiso 1.000000 R
C00D C 0.7701(2) 1.04216(19) 0.49760(18) 0.0314(4) Uani 1.000000 .
H00g H 0.8288(2) 1.13119(19) 0.47175(18) 0.0377(4) Uiso 1.000000 R
C00E C 1.0388(2) 0.3488(2) 0.30154(18) 0.0299(4) Uani 1.000000 .
H00h H 1.1560(2) 0.3978(2) 0.37765(18) 0.0358(4) Uiso 1.000000 R
C00F C 0.5954(2) 0.7791(2) 0.57185(16) 0.0288(4) Uani 1.000000 .
H00i H 0.5349(2) 0.6912(2) 0.59833(16) 0.0346(4) Uiso 1.000000 R
C00G C 0.8054(2) 0.1129(2) 0.07429(17) 0.0299(4) Uani 1.000000 .
H00j H 0.7610(2) -0.0018(2) -0.00574(17) 0.0358(4) Uiso 1.000000 R
C00H C 0.7220(2) 1.0854(2) 0.62527(18) 0.0350(4) Uani 1.000000 .
H00k H 0.7485(2) 1.2042(2) 0.68838(18) 0.0421(5) Uiso 1.000000 R
C00I C 0.6345(2) 0.9542(2) 0.66118(17) 0.0347(4) Uani 1.000000 .
H00l H 0.6004(2) 0.9846(2) 0.74904(17) 0.0417(5) Uiso 1.000000 R
B00J B 0.6358(2) 0.4946(2) 0.20854(17) 0.0206(3) Uani 1.000000 .


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
O001 C00A 1.4184(16) . ?
O001 B00J 1.4396(18) . ?
O002 C004 1.3336(16) . ?
O002 B00J 1.4958(18) . ?
N003 C007 1.2893(17) . ?
N003 C008 1.4770(18) . ?
N003 B00J 1.6298(19) . ?
C004 C006 1.407(2) . ?
C004 C00F 1.398(2) . ?
C005 C009 1.3879(19) . ?
C005 C00B 1.401(2) . ?
C005 B00J 1.610(2) . ?
C006 C007 1.430(2) . ?
C006 C00D 1.4086(19) . ?
C007 H007 0.9500 . ?
C008 H00a 0.9900 . ?
C008 H00b 0.9900 . ?
C008 C00A 1.514(2) 2_665 ?
C009 H009 0.9500 . ?
C009 C00G 1.398(2) . ?
C00A H00c 0.9900 . ?
C00A H00d 0.9900 . ?
C00B H00e 0.9500 . ?
C00B C00E 1.393(2) . ?
C00C H00f 0.9500 . ?
C00C C00E 1.380(2) . ?
C00C C00G 1.387(2) . ?
C00D H00g 0.9500 . ?
C00D C00H 1.374(2) . ?
C00E H00h 0.9500 . ?
C00F H00i 0.9500 . ?
C00F C00I 1.393(2) . ?
C00G H00j 0.9500 . ?
C00H H00k 0.9500 . ?
C00H C00I 1.387(3) . ?
C00I H00l 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
B00J O001 C00A 118.44(10) . . ?
B00J O002 C004 125.98(11) . . ?
C008 N003 C007 118.49(12) . . ?
B00J N003 C007 122.28(12) . . ?
B00J N003 C008 119.22(10) . . ?
C006 C004 O002 120.76(13) . . ?
C00F C004 O002 119.95(13) . . ?
C00F C004 C006 119.24(13) . . ?
C00B C005 C009 116.49(13) . . ?
B00J C005 C009 123.28(13) . . ?
B00J C005 C00B 120.19(12) . . ?
C007 C006 C004 119.01(12) . . ?
C00D C006 C004 120.04(14) . . ?
C00D C006 C007 120.89(14) . . ?
C006 C007 N003 123.00(13) . . ?
H007 C007 N003 118.50(8) . . ?
H007 C007 C006 118.50(8) . . ?
H00a C008 N003 108.98(7) . . ?
H00b C008 N003 108.98(7) . . ?
H00b C008 H00a 107.8 . . ?
C00A C008 N003 113.00(11) 2_665 . ?
C00A C008 H00a 108.98(7) 2_665 . ?
C00A C008 H00b 108.98(7) 2_665 . ?
H009 C009 C005 118.94(8) . . ?
C00G C009 C005 122.11(14) . . ?
C00G C009 H009 118.94(9) . . ?
C008 C00A O001 109.06(11) 2_665 . ?
H00c C00A O001 109.87(7) . . ?
H00c C00A C008 109.87(7) . 2_665 ?
H00d C00A O001 109.87(7) . . ?
H00d C00A C008 109.87(7) . 2_665 ?
H00d C00A H00c 108.3 . . ?
H00e C00B C005 118.87(8) . . ?
C00E C00B C005 122.25(14) . . ?
C00E C00B H00e 118.87(9) . . ?
C00E C00C H00f 120.18(9) . . ?
C00G C00C H00f 120.18(9) . . ?
C00G C00C C00E 119.65(13) . . ?
H00g C00D C006 119.85(10) . . ?
C00H C00D C006 120.29(15) . . ?
C00H C00D H00g 119.85(9) . . ?
C00C C00E C00B 119.73(14) . . ?
H00h C00E C00B 120.13(9) . . ?
H00h C00E C00C 120.13(9) . . ?
H00i C00F C004 120.38(9) . . ?
C00I C00F C004 119.24(15) . . ?
C00I C00F H00i 120.38(10) . . ?
C00C C00G C009 119.74(14) . . ?
H00j C00G C009 120.13(9) . . ?
H00j C00G C00C 120.13(9) . . ?
H00k C00H C00D 120.29(10) . . ?
C00I C00H C00D 119.41(14) . . ?
C00I C00H H00k 120.29(9) . . ?
C00H C00I C00F 121.76(15) . . ?
H00l C00I C00F 119.12(10) . . ?
H00l C00I C00H 119.12(9) . . ?
O002 B00J O001 111.61(12) . . ?
N003 B00J O001 109.16(11) . . ?
N003 B00J O002 106.75(10) . . ?
C005 B00J O001 111.38(11) . . ?
C005 B00J O002 109.51(11) . . ?
C005 B00J N003 108.27(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00A C008 N003 -58.11(12) . . 2_665 2_665 ?
O001 B00J O002 C004 -101.44(12) . . . . ?
O001 B00J N003 C007 108.00(12) . . . . ?
O001 B00J N003 C008 -70.72(13) . . . . ?
O001 B00J C005 C009 9.26(15) . . . . ?
O001 B00J C005 C00B -172.94(11) . . . . ?
O002 C004 C006 C007 0.75(15) . . . . ?
O002 C004 C006 C00D -176.52(12) . . . . ?
O002 C004 C00F C00I 176.47(13) . . . . ?
O002 B00J N003 C007 -12.78(14) . . . . ?
O002 B00J N003 C008 168.50(10) . . . . ?
O002 B00J C005 C009 133.20(12) . . . . ?
O002 B00J C005 C00B -49.00(14) . . . . ?
N003 C007 C006 C004 3.53(16) . . . . ?
N003 C007 C006 C00D -179.23(13) . . . . ?
N003 B00J C005 C009 -110.76(12) . . . . ?
N003 B00J C005 C00B 67.04(13) . . . . ?
C004 C006 C00D C00H -0.09(16) . . . . ?
C004 C00F C00I C00H 0.25(17) . . . . ?
C005 C009 C00G C00C -1.45(18) . . . . ?
C005 C00B C00E C00C -0.23(18) . . . . ?
C006 C00D C00H C00I -0.71(17) . . . . ?
C009 C00G C00C C00E 1.65(18) . . . . ?
C00B C00E C00C C00G -0.84(18) . . . . ?
C00D C00H C00I C00F 0.64(17) . . . . ?


_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_pre_a
_database_code_depnum_ccdc_archive 'CCDC 2115961'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_formula_moiety         '0.5(C52 H28 B4 F20 N4 O8), C0.5 Cl2'
_chemical_formula_sum            'C26.5 H14 B2 Cl2 F10 N2 O4'
_chemical_formula_weight         706.955
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           118
_space_group_name_H-M_alt        'P -4 n 2'
_space_group_name_Hall           ' P -4 -2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 y,-x,-z
3 -y,x,-z
4 -x,-y,z
5 y+1/2,x+1/2,-z+1/2
6 -y+1/2,-x+1/2,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      118
_cell_length_a                   13.0676(7)
_cell_length_b                   13.0676(7)
_cell_length_c                   16.7235(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2855.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8857
_cell_measurement_temperature    149.76
_cell_measurement_theta_max      23.71
_cell_measurement_theta_min      2.44
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9242.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             1414.353
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.9902
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56062
_diffrn_reflns_point_group_measured_fraction_full 0.9919
_diffrn_reflns_point_group_measured_fraction_max 0.9933
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_temperature      149.76
_diffrn_measured_fraction_theta_full 0.9902
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                2350
_reflns_number_total             3267
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.4174
_refine_diff_density_min         -0.4469
_refine_diff_density_rms         0.1072
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.77(14)
_refine_ls_d_res_high            0.7691
_refine_ls_d_res_low             10.2969
_refine_ls_goodness_of_fit_ref   1.1476
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.1476
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.1229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0980
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.5) Cl0A(0.5) C1(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C00M(H00a,H00b), C00N(H00c,H00d)
3.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00L(H00L)
;
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_refinement_flags_posn
F001 F 0.42563(12) 0.13170(12) 0.61637(9) 0.0289(4) Uani 1.000000 .
F002 F 0.39311(14) 0.29483(12) 0.31943(10) 0.0379(4) Uani 1.000000 .
F003 F 0.28126(13) 0.13210(12) 0.35579(9) 0.0346(4) Uani 1.000000 .
F004 F 0.53717(13) 0.29551(13) 0.57715(10) 0.0363(4) Uani 1.000000 .
F005 F 0.52081(14) 0.38020(13) 0.42904(10) 0.0401(5) Uani 1.000000 .
O006 O 0.22376(13) -0.01817(13) 0.45316(10) 0.0222(4) Uani 1.000000 .
O007 O 0.35536(14) -0.05982(14) 0.55031(11) 0.0248(4) Uani 1.000000 .
N008 N 0.21862(15) 0.04422(15) 0.59595(12) 0.0174(4) Uani 1.000000 .
C00B C 0.4164(2) 0.16853(19) 0.54038(16) 0.0217(6) Uani 1.000000 .
C00C C 0.1382(2) 0.1079(2) 0.60315(15) 0.0217(6) Uani 1.000000 .
C00D C 0.34961(19) 0.12076(19) 0.48810(15) 0.0193(5) Uani 1.000000 .
C00E C 0.4663(2) 0.2964(2) 0.44766(16) 0.0260(6) Uani 1.000000 .
C00F C 0.3447(2) 0.1674(2) 0.41320(16) 0.0244(6) Uani 1.000000 .
C00G C 0.2501(2) -0.0135(2) 0.65728(16) 0.0226(6) Uani 1.000000 .
C00H C 0.2029(2) -0.0092(2) 0.73097(16) 0.0282(6) Uani 1.000000 .
H00H H 0.2264(2) -0.0498(2) 0.77441(16) 0.0339(8) Uiso 1.000000 R
C00I C 0.4015(2) 0.2527(2) 0.39292(16) 0.0251(6) Uani 1.000000 .
C00J C 0.1206(2) 0.0559(2) 0.73953(17) 0.0293(6) Uani 1.000000 .
H00J H 0.0866(2) 0.0608(2) 0.78962(17) 0.0352(8) Uiso 1.000000 R
C00K C 0.4743(2) 0.2535(2) 0.52259(16) 0.0252(6) Uani 1.000000 .
C00L C 0.0872(2) 0.1140(2) 0.67565(16) 0.0267(6) Uani 1.000000 .
H00L H 0.0297(2) 0.1578(2) 0.68137(16) 0.0321(7) Uiso 1.000000 R
C00M C 0.1699(2) -0.1091(2) 0.46884(17) 0.0326(7) Uani 1.000000 .
H00a H 0.2186(2) -0.1646(2) 0.48186(17) 0.0391(9) Uiso 1.000000 R
H00b H 0.1241(2) -0.0991(2) 0.51537(17) 0.0391(9) Uiso 1.000000 R
C00N C 0.3385(2) -0.0791(2) 0.63194(17) 0.0288(7) Uani 1.000000 .
H00c H 0.3224(2) -0.1523(2) 0.64053(17) 0.0345(8) Uiso 1.000000 R
H00d H 0.4003(2) -0.0617(2) 0.66338(17) 0.0345(8) Uiso 1.000000 R
B00O B 0.2886(2) 0.0174(2) 0.51604(18) 0.0215(6) Uani 1.000000 .
Cl1 Cl 0.65973(15) 0.22060(15) 0.34199(12) 0.0598(5) Uani 0.500000 .
Cl0A Cl 0.5938(3) 0.1015(3) 0.2977(2) 0.0918(10) Uani 0.500000 .
C1 C 0.6078(15) 0.1438(13) 0.2967(11) 0.036(4) Uiso 0.250000 .


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
F001 C00B 1.364(3) . ?
F002 C00I 1.351(3) . ?
F003 C00F 1.350(3) . ?
F004 C00K 1.345(3) . ?
F005 C00E 1.343(3) . ?
O006 C00M 1.406(3) . ?
O006 B00O 1.429(3) . ?
O007 C00N 1.405(3) . ?
O007 B00O 1.452(3) . ?
N008 C00C 1.345(3) . ?
N008 C00G 1.338(3) . ?
N008 B00O 1.657(4) . ?
C00B C00D 1.384(4) . ?
C00B C00K 1.376(4) . ?
C00C C00L 1.386(4) . ?
C00C C00M 1.500(4) 3_556 ?
C00D C00F 1.394(4) . ?
C00D B00O 1.636(4) . ?
C00E C00I 1.372(4) . ?
C00E C00K 1.377(4) . ?
C00F C00I 1.381(4) . ?
C00G C00H 1.379(4) . ?
C00G C00N 1.499(4) . ?
C00H H00H 0.9500 . ?
C00H C00J 1.380(4) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.381(4) . ?
C00L H00L 0.9500 . ?
C00M H00a 0.9900 . ?
C00M H00b 0.9900 . ?
C00N H00c 0.9900 . ?
C00N H00d 0.9900 . ?
Cl1 Cl0A 1.927(4) . ?
Cl1 C1 1.429(17) . ?
Cl0A Cl0A 1.603(7) 5_545 ?
Cl0A C1 0.583(16) . ?
Cl0A C1 1.711(17) 5_545 ?
C1 C1 1.70(4) 5_545 ?

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
B00O O006 C00M 115.8(2) . . ?
B00O O007 C00N 114.4(2) . . ?
C00G N008 C00C 121.3(2) . . ?
B00O N008 C00C 129.4(2) . . ?
B00O N008 C00G 109.2(2) . . ?
C00D C00B F001 119.0(2) . . ?
C00K C00B F001 115.9(2) . . ?
C00K C00B C00D 125.0(2) . . ?
C00L C00C N008 119.3(2) . . ?
C00M C00C N008 117.4(2) 3_556 . ?
C00M C00C C00L 123.3(2) 3_556 . ?
C00F C00D C00B 113.5(2) . . ?
B00O C00D C00B 119.9(2) . . ?
B00O C00D C00F 126.5(2) . . ?
C00I C00E F005 120.8(2) . . ?
C00K C00E F005 120.2(2) . . ?
C00K C00E C00I 119.0(2) . . ?
C00D C00F F003 121.2(2) . . ?
C00I C00F F003 115.5(2) . . ?
C00I C00F C00D 123.3(2) . . ?
C00H C00G N008 121.6(2) . . ?
C00N C00G N008 110.0(2) . . ?
C00N C00G C00H 128.3(2) . . ?
H00H C00H C00G 121.10(16) . . ?
C00J C00H C00G 117.8(3) . . ?
C00J C00H H00H 121.10(17) . . ?
C00E C00I F002 119.2(2) . . ?
C00F C00I F002 120.6(2) . . ?
C00F C00I C00E 120.3(2) . . ?
H00J C00J C00H 119.83(17) . . ?
C00L C00J C00H 120.3(3) . . ?
C00L C00J H00J 119.83(16) . . ?
C00B C00K F004 121.3(2) . . ?
C00E C00K F004 119.8(2) . . ?
C00E C00K C00B 119.0(3) . . ?
C00J C00L C00C 119.5(2) . . ?
H00L C00L C00C 120.23(16) . . ?
H00L C00L C00J 120.23(16) . . ?
C00C C00M O006 109.6(2) 2_556 . ?
H00a C00M O006 109.75(15) . . ?
H00a C00M C00C 109.75(16) . 2_556 ?
H00b C00M O006 109.75(15) . . ?
H00b C00M C00C 109.75(15) . 2_556 ?
H00b C00M H00a 108.2 . . ?
C00G C00N O007 107.0(2) . . ?
H00c C00N O007 110.31(14) . . ?
H00c C00N C00G 110.31(15) . . ?
H00d C00N O007 110.31(14) . . ?
H00d C00N C00G 110.31(15) . . ?
H00d C00N H00c 108.6 . . ?
O007 B00O O006 114.9(2) . . ?
N008 B00O O006 109.6(2) . . ?
N008 B00O O007 99.2(2) . . ?
C00D B00O O006 110.3(2) . . ?
C00D B00O O007 113.2(2) . . ?
C00D B00O N008 109.0(2) . . ?
C1 Cl1 Cl0A 10.5(7) . . ?
Cl0A Cl0A Cl1 113.92(15) 5_545 . ?
C1 Cl0A Cl1 98.3(6) 5_545 . ?
C1 Cl0A Cl1 26(2) . . ?
Cl0A C1 Cl1 141.3(12) 5_545 . ?
Cl0A C1 Cl1 143(3) . . ?
C1 C1 Cl1 123.4(7) 5_545 . ?
C1 C1 Cl0A 19.7(5) 5_545 5_545 ?
C1 C1 Cl0A 81(2) 5_545 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00B C00D C00F 178.2(2) . . . . ?
F001 C00B C00D B00O -3.8(3) . . . . ?
F001 C00B C00K F004 1.1(3) . . . . ?
F001 C00B C00K C00E -178.1(2) . . . . ?
F002 C00I C00E F005 0.2(3) . . . . ?
F002 C00I C00E C00K 179.7(2) . . . . ?
F002 C00I C00F F003 -1.0(3) . . . . ?
F002 C00I C00F C00D -179.6(2) . . . . ?
F003 C00F C00D C00B -178.2(2) . . . . ?
F003 C00F C00D B00O 3.9(3) . . . . ?
F003 C00F C00I C00E 178.2(2) . . . . ?
F004 C00K C00B C00D 179.7(2) . . . . ?
F004 C00K C00E F005 -0.3(3) . . . . ?
F004 C00K C00E C00I -179.8(2) . . . . ?
F005 C00E C00I C00F -179.0(3) . . . . ?
F005 C00E C00K C00B 179.0(2) . . . . ?
O006 C00M C00C N008 -174.1(2) . . 2_556 2_556 ?
O006 C00M C00C C00L 6.4(3) . . 2_556 2_556 ?
O006 B00O O007 C00N -118.2(2) . . . . ?
O006 B00O N008 C00C -55.9(3) . . . . ?
O006 B00O N008 C00G 120.6(2) . . . . ?
O006 B00O C00D C00B 179.6(2) . . . . ?
O006 B00O C00D C00F -2.7(3) . . . . ?
O007 C00N C00G N008 -2.3(2) . . . . ?
O007 C00N C00G C00H 177.0(2) . . . . ?
O007 B00O N008 C00C -176.56(19) . . . . ?
O007 B00O N008 C00G -0.1(2) . . . . ?
O007 B00O C00D C00B -50.1(3) . . . . ?
O007 B00O C00D C00F 127.7(2) . . . . ?
N008 C00C C00L C00J 1.0(3) . . . . ?
N008 C00G C00H C00J 0.9(3) . . . . ?
N008 B00O C00D C00B 59.3(2) . . . . ?
N008 B00O C00D C00F -123.0(2) . . . . ?
C00B C00D C00F C00I 0.4(3) . . . . ?
C00B C00K C00E C00I -0.5(3) . . . . ?
C00C C00L C00J C00H -1.2(3) . . . . ?
C00D C00F C00I C00E -0.5(3) . . . . ?
C00G C00H C00J C00L 0.3(3) . . . . ?
Cl1 Cl0A Cl0A Cl1 27.8(2) . . 5_545 5_545 ?
Cl1 Cl0A Cl0A C1 41(2) . . 5_545 5_545 ?
Cl1 Cl0A Cl0A C1 -12.8(18) . . 5_545 . ?
Cl1 Cl0A C1 Cl0A 153(3) . . . 5_545 ?
Cl1 Cl0A C1 C1 137(3) . . . 5_545 ?
Cl1 C1 Cl0A Cl0A -153(4) . . . 5_545 ?
Cl1 C1 Cl0A C1 -137(4) . . . 5_545 ?
Cl1 C1 C1 Cl1 -8.3(16) . . 5_545 5_545 ?
Cl1 C1 C1 Cl0A -159(4) . . 5_545 5_545 ?
Cl1 C1 C1 Cl0A 150(6) . . 5_545 . ?
Cl0A Cl0A C1 C1 -16.2(13) . 5_545 5_545 . ?
Cl0A C1 Cl0A C1 16.2(6) . 5_545 5_545 . ?
Cl0A C1 C1 Cl0A -51(6) . 5_545 . 5_545 ?
Cl0A C1 C1 Cl0A 50.8(3) . . 5_545 5_545 ?


_olex2_submission_special_instructions 'No special instructions were received'
