# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_19gtu464_ibbpy_02_0m
_database_code_depnum_ccdc_archive 'CCDC 2213850'
loop_
_audit_author_name
_audit_author_address
'Baybars Koksoy'
;Bursa Technical University
Turkey
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H25 B F2 I2 N2'
_chemical_formula_sum            'C35 H25 B F2 I2 N2'
_chemical_formula_weight         776.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   10.350(3)
_cell_length_b                   11.258(3)
_cell_length_c                   15.292(5)
_cell_angle_alpha                75.396(8)
_cell_angle_beta                 75.221(8)
_cell_angle_gamma                68.248(7)
_cell_volume                     1575.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2351
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 -2.00 -1.00 0.0580
4.00 2.00 1.00 0.0770
0.00 1.00 -4.00 0.0220
0.00 -1.00 4.00 0.0240
-3.00 -4.00 -2.00 0.0500
1.00 -3.00 -3.00 0.0180
-1.00 4.00 4.00 0.0200

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11935
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.399
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3346
_reflns_number_total             5464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00L(H00L), C00M(H00M), C00T(H00T), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C014(H014), C015(H015),
 C017(H017)
2.b Idealised Me refined as rotating group:
 C010(H01a,H01b,H01c), C011(H01d,H01e,H01f), C012(H01g,H01h,H01i), C013(H01j,
 H01k,H01l)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I01 I 1.27501(5) 0.72599(4) 0.12792(3) 0.08129(18) Uani 1 1 d . . . . .
I02 I 0.64566(5) 0.12188(4) 0.17042(3) 0.08151(18) Uani 1 1 d . . . . .
F004 F 1.1935(3) 0.2204(3) 0.1325(2) 0.0666(9) Uani 1 1 d . . . . .
F005 F 1.1236(3) 0.3390(3) 0.0002(2) 0.0682(9) Uani 1 1 d . . . . .
N006 N 1.0895(4) 0.4509(4) 0.1236(3) 0.0456(10) Uani 1 1 d . . . . .
N007 N 0.9441(4) 0.3138(4) 0.1310(3) 0.0481(11) Uani 1 1 d . . . . .
C008 C 0.2548(5) 0.7678(4) 0.4709(3) 0.0388(11) Uani 1 1 d . . . . .
C009 C 0.8531(5) 0.4951(4) 0.2119(3) 0.0393(11) Uani 1 1 d . . . . .
C00A C 0.7342(5) 0.5768(4) 0.2738(3) 0.0382(11) Uani 1 1 d . . . . .
C00B C 0.1437(5) 0.8274(4) 0.5389(3) 0.0421(12) Uani 1 1 d . . . . .
C00C C 0.3852(5) 0.7872(4) 0.4554(3) 0.0440(12) Uani 1 1 d . . . . .
C00D C 0.5090(5) 0.7180(4) 0.3908(3) 0.0429(12) Uani 1 1 d . . . . .
C00E C 0.8347(5) 0.3915(4) 0.1887(3) 0.0428(12) Uani 1 1 d . . . . .
C00F C 0.6141(5) 0.6112(5) 0.4249(3) 0.0475(13) Uani 1 1 d . . . . .
H00F H 0.609522 0.586145 0.488122 0.057 Uiso 1 1 calc R U . . .
C00G C 0.7178(5) 0.3435(5) 0.2108(3) 0.0479(13) Uani 1 1 d . . . . .
C00H C 0.1640(5) 0.9098(4) 0.5863(3) 0.0467(13) Uani 1 1 d . . . . .
C00I C 0.9771(5) 0.5265(5) 0.1801(3) 0.0429(12) Uani 1 1 d . . . . .
C00J C 0.7259(5) 0.5412(5) 0.3667(3) 0.0473(13) Uani 1 1 d . . . . .
H00J H 0.795778 0.469427 0.390863 0.057 Uiso 1 1 calc R U . . .
C00K C 1.0161(5) 0.6289(5) 0.1917(3) 0.0472(13) Uani 1 1 d . . . . .
C00L C 0.2285(5) 0.6871(5) 0.4231(3) 0.0472(13) Uani 1 1 d . . . . .
H00L H 0.299443 0.648776 0.377641 0.057 Uiso 1 1 calc R U . . .
C00M C 0.4019(5) 0.8697(5) 0.5036(4) 0.0534(14) Uani 1 1 d . . . . .
H00M H 0.488113 0.883838 0.492254 0.064 Uiso 1 1 calc R U . . .
C00N C 0.0137(5) 0.8033(5) 0.5587(3) 0.0485(13) Uani 1 1 d . . . . .
C00O C 1.1524(5) 0.6112(5) 0.1420(4) 0.0534(14) Uani 1 1 d . . . . .
C00P C 1.1945(5) 0.5007(6) 0.1012(4) 0.0562(14) Uani 1 1 d . . . . .
C00Q C 0.7615(5) 0.2397(5) 0.1669(4) 0.0515(14) Uani 1 1 d . . . . .
C00R C -0.0083(5) 0.7228(5) 0.5107(4) 0.0553(14) Uani 1 1 d . . . . .
C00S C 0.8994(6) 0.2213(5) 0.1202(4) 0.0545(14) Uani 1 1 d . . . . .
C00T C 0.6313(5) 0.6836(5) 0.2380(4) 0.0587(15) Uani 1 1 d . . . . .
H00T H 0.636442 0.709082 0.174762 0.070 Uiso 1 1 calc R U . . .
C00U C 0.2934(6) 0.9297(5) 0.5671(4) 0.0551(14) Uani 1 1 d . . . . .
H00U H 0.306803 0.984630 0.597793 0.066 Uiso 1 1 calc R U . . .
C00V C 0.0493(6) 0.9673(5) 0.6558(4) 0.0593(15) Uani 1 1 d . . . . .
H00V H 0.060844 1.022235 0.687391 0.071 Uiso 1 1 calc R U . . .
C00W C -0.0960(5) 0.8615(6) 0.6292(4) 0.0582(15) Uani 1 1 d . . . . .
C00X C 0.1046(6) 0.6652(5) 0.4422(4) 0.0558(15) Uani 1 1 d . . . . .
H00X H 0.091907 0.611457 0.410133 0.067 Uiso 1 1 calc R U . . .
C00Y C 0.5199(5) 0.7526(5) 0.2976(4) 0.0623(16) Uani 1 1 d . . . . .
H00Y H 0.450411 0.824676 0.273406 0.075 Uiso 1 1 calc R U . . .
C00Z C -0.0720(6) 0.9434(5) 0.6754(4) 0.0642(17) Uani 1 1 d . . . . .
H00Z H -0.143313 0.981487 0.720777 0.077 Uiso 1 1 calc R U . . .
C010 C 0.9313(6) 0.7399(5) 0.2408(4) 0.0632(16) Uani 1 1 d . . . . .
H01A H 0.858782 0.798912 0.207307 0.095 Uiso 1 1 calc R U . . .
H01B H 0.991900 0.784307 0.245394 0.095 Uiso 1 1 calc R U . . .
H01C H 0.888574 0.707932 0.301242 0.095 Uiso 1 1 calc R U . . .
C011 C 0.5761(5) 0.3923(5) 0.2704(4) 0.0683(17) Uani 1 1 d . . . . .
H01D H 0.586528 0.368985 0.333706 0.102 Uiso 1 1 calc R U . . .
H01E H 0.512669 0.354059 0.261344 0.102 Uiso 1 1 calc R U . . .
H01F H 0.538468 0.485135 0.254287 0.102 Uiso 1 1 calc R U . . .
C012 C 1.3317(6) 0.4448(6) 0.0396(4) 0.082(2) Uani 1 1 d . . . . .
H01G H 1.327562 0.490971 -0.022152 0.123 Uiso 1 1 calc R U . . .
H01H H 1.347587 0.354690 0.041450 0.123 Uiso 1 1 calc R U . . .
H01I H 1.407715 0.453015 0.060248 0.123 Uiso 1 1 calc R U . . .
C013 C 0.9938(6) 0.1176(6) 0.0650(4) 0.080(2) Uani 1 1 d . . . . .
H01J H 1.015297 0.156823 0.001950 0.120 Uiso 1 1 calc R U . . .
H01K H 0.946478 0.057011 0.068802 0.120 Uiso 1 1 calc R U . . .
H01L H 1.079880 0.072834 0.088842 0.120 Uiso 1 1 calc R U . . .
C014 C -0.2219(7) 0.8315(7) 0.6494(5) 0.083(2) Uani 1 1 d . . . . .
H014 H -0.293672 0.866189 0.695934 0.100 Uiso 1 1 calc R U . . .
C015 C -0.1374(7) 0.6988(6) 0.5333(5) 0.079(2) Uani 1 1 d . . . . .
H015 H -0.153257 0.646443 0.501632 0.095 Uiso 1 1 calc R U . . .
B016 B 1.0930(6) 0.3276(6) 0.0940(4) 0.0509(16) Uani 1 1 d . . . . .
C017 C -0.2418(7) 0.7533(8) 0.6029(6) 0.095(2) Uani 1 1 d . . . . .
H017 H -0.326686 0.735894 0.618021 0.113 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
I01 C00O 2.064(5) . ?
I02 C00Q 2.076(5) . ?
F004 B016 1.381(6) . ?
F005 B016 1.371(7) . ?
N006 C00I 1.395(6) . ?
N006 C00P 1.333(6) . ?
N006 B016 1.552(7) . ?
N007 C00E 1.404(6) . ?
N007 C00S 1.344(6) . ?
N007 B016 1.552(7) . ?
C008 C00B 1.423(6) . ?
C008 C00C 1.398(7) . ?
C008 C00L 1.432(6) . ?
C009 C00A 1.504(6) . ?
C009 C00E 1.390(6) . ?
C009 C00I 1.392(6) . ?
C00A C00J 1.365(6) . ?
C00A C00T 1.377(6) . ?
C00B C00H 1.411(6) . ?
C00B C00N 1.414(7) . ?
C00C C00D 1.493(6) . ?
C00C C00M 1.401(6) . ?
C00D C00F 1.380(6) . ?
C00D C00Y 1.366(7) . ?
C00E C00G 1.433(7) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.381(6) . ?
C00G C00Q 1.367(7) . ?
C00G C011 1.503(7) . ?
C00H C00U 1.386(7) . ?
C00H C00V 1.446(7) . ?
C00I C00K 1.417(6) . ?
C00J H00J 0.9300 . ?
C00K C00O 1.389(7) . ?
C00K C010 1.490(7) . ?
C00L H00L 0.9300 . ?
C00L C00X 1.341(7) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.368(7) . ?
C00N C00R 1.409(7) . ?
C00N C00W 1.435(7) . ?
C00O C00P 1.407(7) . ?
C00P C012 1.501(7) . ?
C00Q C00S 1.387(7) . ?
C00R C00X 1.428(7) . ?
C00R C015 1.402(7) . ?
C00S C013 1.504(7) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.385(7) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.325(8) . ?
C00W C00Z 1.414(8) . ?
C00W C014 1.405(8) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 H014 0.9300 . ?
C014 C017 1.360(9) . ?
C015 H015 0.9300 . ?
C015 C017 1.388(9) . ?
C017 H017 0.9300 . ?

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
C00I N006 B016 125.7(4) . . ?
C00P N006 C00I 108.6(4) . . ?
C00P N006 B016 125.7(4) . . ?
C00E N007 B016 125.1(4) . . ?
C00S N007 C00E 107.6(4) . . ?
C00S N007 B016 127.1(4) . . ?
C00B C008 C00L 118.0(4) . . ?
C00C C008 C00B 119.0(4) . . ?
C00C C008 C00L 123.0(4) . . ?
C00E C009 C00A 118.7(4) . . ?
C00E C009 C00I 122.7(4) . . ?
C00I C009 C00A 118.7(4) . . ?
C00J C00A C009 119.2(4) . . ?
C00J C00A C00T 119.9(4) . . ?
C00T C00A C009 120.8(4) . . ?
C00H C00B C008 119.9(5) . . ?
C00H C00B C00N 120.4(4) . . ?
C00N C00B C008 119.7(5) . . ?
C008 C00C C00D 121.2(4) . . ?
C008 C00C C00M 119.6(4) . . ?
C00M C00C C00D 119.2(5) . . ?
C00F C00D C00C 119.7(4) . . ?
C00Y C00D C00C 122.4(4) . . ?
C00Y C00D C00F 117.8(4) . . ?
N007 C00E C00G 107.7(4) . . ?
C009 C00E N007 119.8(4) . . ?
C009 C00E C00G 132.5(4) . . ?
C00D C00F H00F 119.5 . . ?
C00D C00F C00J 121.0(5) . . ?
C00J C00F H00F 119.5 . . ?
C00E C00G C011 128.7(5) . . ?
C00Q C00G C00E 105.7(4) . . ?
C00Q C00G C011 125.6(5) . . ?
C00B C00H C00V 118.3(5) . . ?
C00U C00H C00B 119.4(4) . . ?
C00U C00H C00V 122.3(5) . . ?
N006 C00I C00K 108.3(4) . . ?
C009 C00I N006 119.6(4) . . ?
C009 C00I C00K 132.1(4) . . ?
C00A C00J C00F 120.2(4) . . ?
C00A C00J H00J 119.9 . . ?
C00F C00J H00J 119.9 . . ?
C00I C00K C010 129.5(5) . . ?
C00O C00K C00I 105.8(4) . . ?
C00O C00K C010 124.6(5) . . ?
C008 C00L H00L 119.1 . . ?
C00X C00L C008 121.9(5) . . ?
C00X C00L H00L 119.1 . . ?
C00C C00M H00M 119.4 . . ?
C00U C00M C00C 121.1(5) . . ?
C00U C00M H00M 119.4 . . ?
C00B C00N C00W 119.0(5) . . ?
C00R C00N C00B 120.8(5) . . ?
C00R C00N C00W 120.3(5) . . ?
C00K C00O I01 126.9(4) . . ?
C00K C00O C00P 108.3(4) . . ?
C00P C00O I01 124.8(4) . . ?
N006 C00P C00O 109.0(4) . . ?
N006 C00P C012 123.1(5) . . ?
C00O C00P C012 127.9(5) . . ?
C00G C00Q I02 126.5(4) . . ?
C00G C00Q C00S 109.5(4) . . ?
C00S C00Q I02 124.0(4) . . ?
C00N C00R C00X 118.4(5) . . ?
C015 C00R C00N 119.3(6) . . ?
C015 C00R C00X 122.3(6) . . ?
N007 C00S C00Q 109.4(4) . . ?
N007 C00S C013 121.5(5) . . ?
C00Q C00S C013 129.1(5) . . ?
C00A C00T H00T 120.5 . . ?
C00A C00T C00Y 119.0(5) . . ?
C00Y C00T H00T 120.5 . . ?
C00H C00U H00U 119.5 . . ?
C00M C00U C00H 120.9(5) . . ?
C00M C00U H00U 119.5 . . ?
C00H C00V H00V 119.3 . . ?
C00Z C00V C00H 121.3(5) . . ?
C00Z C00V H00V 119.3 . . ?
C00Z C00W C00N 119.1(5) . . ?
C014 C00W C00N 117.4(6) . . ?
C014 C00W C00Z 123.5(6) . . ?
C00L C00X C00R 121.3(5) . . ?
C00L C00X H00X 119.4 . . ?
C00R C00X H00X 119.4 . . ?
C00D C00Y C00T 122.1(5) . . ?
C00D C00Y H00Y 119.0 . . ?
C00T C00Y H00Y 119.0 . . ?
C00V C00Z C00W 121.8(5) . . ?
C00V C00Z H00Z 119.1 . . ?
C00W C00Z H00Z 119.1 . . ?
C00K C010 H01A 109.5 . . ?
C00K C010 H01B 109.5 . . ?
C00K C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00G C011 H01D 109.5 . . ?
C00G C011 H01E 109.5 . . ?
C00G C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00P C012 H01G 109.5 . . ?
C00P C012 H01H 109.5 . . ?
C00P C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
C00S C013 H01J 109.5 . . ?
C00S C013 H01K 109.5 . . ?
C00S C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00W C014 H014 119.1 . . ?
C017 C014 C00W 121.8(6) . . ?
C017 C014 H014 119.1 . . ?
C00R C015 H015 120.0 . . ?
C017 C015 C00R 120.0(6) . . ?
C017 C015 H015 120.0 . . ?
F004 B016 N006 109.4(4) . . ?
F004 B016 N007 109.9(5) . . ?
F005 B016 F004 109.8(4) . . ?
F005 B016 N006 110.9(5) . . ?
F005 B016 N007 110.0(4) . . ?
N006 B016 N007 106.8(4) . . ?
C014 C017 C015 121.1(7) . . ?
C014 C017 H017 119.4 . . ?
C015 C017 H017 119.4 . . ?

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
I01 C00O C00P N006 -179.3(3) . . . . ?
I01 C00O C00P C012 -1.0(8) . . . . ?
I02 C00Q C00S N007 179.7(3) . . . . ?
I02 C00Q C00S C013 -0.7(8) . . . . ?
N006 C00I C00K C00O -0.4(5) . . . . ?
N006 C00I C00K C010 176.0(5) . . . . ?
N007 C00E C00G C00Q 0.6(6) . . . . ?
N007 C00E C00G C011 179.7(5) . . . . ?
C008 C00B C00H C00U -1.2(7) . . . . ?
C008 C00B C00H C00V -179.2(4) . . . . ?
C008 C00B C00N C00R -1.2(7) . . . . ?
C008 C00B C00N C00W 178.4(4) . . . . ?
C008 C00C C00D C00F -101.6(6) . . . . ?
C008 C00C C00D C00Y 75.3(7) . . . . ?
C008 C00C C00M C00U 1.3(8) . . . . ?
C008 C00L C00X C00R 0.7(8) . . . . ?
C009 C00A C00J C00F -177.0(4) . . . . ?
C009 C00A C00T C00Y 176.9(5) . . . . ?
C009 C00E C00G C00Q 179.1(5) . . . . ?
C009 C00E C00G C011 -1.8(9) . . . . ?
C009 C00I C00K C00O -178.7(5) . . . . ?
C009 C00I C00K C010 -2.2(9) . . . . ?
C00A C009 C00E N007 180.0(4) . . . . ?
C00A C009 C00E C00G 1.7(8) . . . . ?
C00A C009 C00I N006 179.1(4) . . . . ?
C00A C009 C00I C00K -2.8(8) . . . . ?
C00A C00T C00Y C00D 0.0(9) . . . . ?
C00B C008 C00C C00D 174.7(4) . . . . ?
C00B C008 C00C C00M -3.1(7) . . . . ?
C00B C008 C00L C00X -1.2(7) . . . . ?
C00B C00H C00U C00M -0.6(8) . . . . ?
C00B C00H C00V C00Z 0.4(8) . . . . ?
C00B C00N C00R C00X 0.6(7) . . . . ?
C00B C00N C00R C015 178.7(5) . . . . ?
C00B C00N C00W C00Z 1.3(7) . . . . ?
C00B C00N C00W C014 -177.7(5) . . . . ?
C00C C008 C00B C00H 3.1(7) . . . . ?
C00C C008 C00B C00N -176.7(4) . . . . ?
C00C C008 C00L C00X 176.9(5) . . . . ?
C00C C00D C00F C00J 176.5(5) . . . . ?
C00C C00D C00Y C00T -176.5(5) . . . . ?
C00C C00M C00U C00H 0.6(8) . . . . ?
C00D C00C C00M C00U -176.5(5) . . . . ?
C00D C00F C00J C00A 0.1(8) . . . . ?
C00E N007 C00S C00Q 2.0(6) . . . . ?
C00E N007 C00S C013 -177.5(5) . . . . ?
C00E N007 B016 F004 112.2(5) . . . . ?
C00E N007 B016 F005 -126.8(5) . . . . ?
C00E N007 B016 N006 -6.3(7) . . . . ?
C00E C009 C00A C00J 88.1(6) . . . . ?
C00E C009 C00A C00T -89.3(6) . . . . ?
C00E C009 C00I N006 -1.0(7) . . . . ?
C00E C009 C00I C00K 177.1(5) . . . . ?
C00E C00G C00Q I02 179.2(4) . . . . ?
C00E C00G C00Q C00S 0.6(6) . . . . ?
C00F C00D C00Y C00T 0.5(9) . . . . ?
C00G C00Q C00S N007 -1.7(6) . . . . ?
C00G C00Q C00S C013 177.8(6) . . . . ?
C00H C00B C00N C00R 179.0(5) . . . . ?
C00H C00B C00N C00W -1.4(7) . . . . ?
C00H C00V C00Z C00W -0.5(9) . . . . ?
C00I N006 C00P C00O -0.6(6) . . . . ?
C00I N006 C00P C012 -179.0(5) . . . . ?
C00I N006 B016 F004 -113.5(5) . . . . ?
C00I N006 B016 F005 125.3(5) . . . . ?
C00I N006 B016 N007 5.4(7) . . . . ?
C00I C009 C00A C00J -91.9(6) . . . . ?
C00I C009 C00A C00T 90.6(6) . . . . ?
C00I C009 C00E N007 0.1(7) . . . . ?
C00I C009 C00E C00G -178.2(5) . . . . ?
C00I C00K C00O I01 179.6(4) . . . . ?
C00I C00K C00O C00P 0.1(6) . . . . ?
C00J C00A C00T C00Y -0.5(8) . . . . ?
C00K C00O C00P N006 0.3(6) . . . . ?
C00K C00O C00P C012 178.6(5) . . . . ?
C00L C008 C00B C00H -178.7(4) . . . . ?
C00L C008 C00B C00N 1.5(7) . . . . ?
C00L C008 C00C C00D -3.4(7) . . . . ?
C00L C008 C00C C00M 178.8(5) . . . . ?
C00M C00C C00D C00F 76.3(6) . . . . ?
C00M C00C C00D C00Y -106.8(6) . . . . ?
C00N C00B C00H C00U 178.6(5) . . . . ?
C00N C00B C00H C00V 0.6(7) . . . . ?
C00N C00R C00X C00L -0.4(8) . . . . ?
C00N C00R C015 C017 -0.5(9) . . . . ?
C00N C00W C00Z C00V -0.4(8) . . . . ?
C00N C00W C014 C017 -1.7(9) . . . . ?
C00P N006 C00I C009 179.1(4) . . . . ?
C00P N006 C00I C00K 0.6(5) . . . . ?
C00P N006 B016 F004 64.8(7) . . . . ?
C00P N006 B016 F005 -56.4(7) . . . . ?
C00P N006 B016 N007 -176.3(4) . . . . ?
C00R C00N C00W C00Z -179.1(5) . . . . ?
C00R C00N C00W C014 1.9(8) . . . . ?
C00R C015 C017 C014 0.8(11) . . . . ?
C00S N007 C00E C009 179.7(4) . . . . ?
C00S N007 C00E C00G -1.6(5) . . . . ?
C00S N007 B016 F004 -62.3(7) . . . . ?
C00S N007 B016 F005 58.6(7) . . . . ?
C00S N007 B016 N006 179.1(4) . . . . ?
C00T C00A C00J C00F 0.5(7) . . . . ?
C00U C00H C00V C00Z -177.6(5) . . . . ?
C00V C00H C00U C00M 177.3(5) . . . . ?
C00W C00N C00R C00X -179.0(5) . . . . ?
C00W C00N C00R C015 -0.9(8) . . . . ?
C00W C014 C017 C015 0.3(11) . . . . ?
C00X C00R C015 C017 177.5(6) . . . . ?
C00Y C00D C00F C00J -0.6(8) . . . . ?
C00Z C00W C014 C017 179.4(6) . . . . ?
C010 C00K C00O I01 3.0(8) . . . . ?
C010 C00K C00O C00P -176.6(5) . . . . ?
C011 C00G C00Q I02 0.0(8) . . . . ?
C011 C00G C00Q C00S -178.5(5) . . . . ?
C014 C00W C00Z C00V 178.5(6) . . . . ?
C015 C00R C00X C00L -178.4(5) . . . . ?
B016 N006 C00I C009 -2.3(7) . . . . ?
B016 N006 C00I C00K 179.2(4) . . . . ?
B016 N006 C00P C00O -179.1(5) . . . . ?
B016 N006 C00P C012 2.5(8) . . . . ?
B016 N007 C00E C009 4.2(7) . . . . ?
B016 N007 C00E C00G -177.1(4) . . . . ?
B016 N007 C00S C00Q 177.4(5) . . . . ?
B016 N007 C00S C013 -2.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 97.6 38.9 '4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
