# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_Compound5_AT010_AA4
_database_code_depnum_ccdc_archive 'CCDC 2328988'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;

#============================================================================== 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 B3 F2 N2 O4, C2 H3 N'
_chemical_formula_sum            'C33 H36 B3 F2 N3 O4'
_chemical_formula_weight         609.08

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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.0544(3)
_cell_length_b                   14.3219(7)
_cell_length_c                   19.1147(11)
_cell_angle_alpha                75.167(2)
_cell_angle_beta                 87.342(2)
_cell_angle_gamma                81.353(2)
_cell_volume                     1583.95(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9471
_cell_measurement_theta_min      2.2044
_cell_measurement_theta_max      28.3569

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            83187
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6492
_reflns_number_gt                5367
_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       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0284P)²+1.6094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6492
_refine_ls_number_parameters     486
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.189
_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
F1 F 0.7890(3) 0.51845(9) 0.26392(7) 0.0384(3) Uani 1 1 d . . . . .
F2 F 0.5301(2) 0.57097(9) 0.17514(9) 0.0414(4) Uani 1 1 d . . . . .
O1 O -0.2089(3) 0.09001(13) 0.46747(11) 0.0492(5) Uani 1 1 d D . . . .
H1A H -0.114(7) 0.037(2) 0.476(3) 0.074 Uiso 0.5 1 d D U P . .
H1B H -0.331(7) 0.089(4) 0.493(3) 0.074 Uiso 0.5 1 d D U P . .
O2 O -0.2629(4) 0.25707(14) 0.45895(13) 0.0559(6) Uani 1 1 d D . . . .
H2A H -0.392(8) 0.258(4) 0.481(4) 0.084 Uiso 0.5 1 d D U P . .
H2B H -0.207(10) 0.312(3) 0.448(4) 0.084 Uiso 0.5 1 d D U P . .
O3 O -0.3961(3) 0.75780(14) 0.44613(12) 0.0500(5) Uani 1 1 d D . . . .
H3A H -0.356(10) 0.703(3) 0.434(3) 0.075 Uiso 0.5 1 d D U P . .
H3B H -0.514(8) 0.759(4) 0.474(3) 0.075 Uiso 0.5 1 d D U P . .
O4 O -0.3830(3) 0.91861(12) 0.44715(10) 0.0407(4) Uani 1 1 d D . . . .
H4A H -0.501(7) 0.924(3) 0.474(3) 0.061 Uiso 0.5 1 d D U P . .
H4B H -0.290(8) 0.960(4) 0.440(3) 0.061 Uiso 0.5 1 d D U P . .
N1 N 0.8739(3) 0.47570(12) 0.15065(10) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.8641(3) 0.64657(13) 0.16027(10) 0.0275(4) Uani 1 1 d . . . . .
B1 B 0.7567(4) 0.55217(17) 0.19005(15) 0.0279(5) Uani 1 1 d . . . . .
B2 B -0.1455(5) 0.1801(2) 0.43860(15) 0.0348(6) Uani 1 1 d D . . . .
B3 B -0.2935(5) 0.83814(19) 0.42391(15) 0.0337(6) Uani 1 1 d D . . . .
C1 C 0.8256(4) 0.38327(15) 0.15791(12) 0.0284(5) Uani 1 1 d . . . . .
C2 C 0.9797(4) 0.33563(16) 0.11556(12) 0.0294(5) Uani 1 1 d . . . . .
C3 C 1.1246(4) 0.40044(16) 0.08341(12) 0.0296(5) Uani 1 1 d . . . . .
C4 C 1.0582(4) 0.48759(16) 0.10568(12) 0.0272(5) Uani 1 1 d . . . . .
C5 C 1.1438(4) 0.57562(16) 0.08866(12) 0.0290(5) Uani 1 1 d . . . . .
H5 H 1.271465 0.582180 0.057947 0.035 Uiso 1 1 calc R U . . .
C6 C 1.0489(4) 0.65368(16) 0.11503(12) 0.0274(5) Uani 1 1 d . . . . .
C7 C 1.1039(4) 0.74986(16) 0.10282(12) 0.0292(5) Uani 1 1 d . . . . .
C8 C 0.9502(4) 0.80008(16) 0.13987(13) 0.0303(5) Uani 1 1 d . . . . .
C9 C 0.8006(4) 0.73457(15) 0.17612(12) 0.0287(5) Uani 1 1 d . . . . .
C10 C 0.6383(4) 0.35273(16) 0.20305(12) 0.0297(5) Uani 1 1 d . . . . .
H10 H 0.526021 0.403693 0.209840 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6021(4) 0.26194(16) 0.23658(12) 0.0300(5) Uani 1 1 d . . . . .
H11 H 0.705633 0.208735 0.228726 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4112(4) 0.24070(15) 0.28465(12) 0.0281(5) Uani 1 1 d . . . . .
C13 C 0.4084(4) 0.14704(16) 0.33015(13) 0.0320(5) Uani 1 1 d . . . . .
H13 H 0.529011 0.096964 0.328207 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2330(4) 0.12628(16) 0.37788(13) 0.0326(5) Uani 1 1 d . . . . .
H14 H 0.235506 0.061922 0.407713 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0528(4) 0.19700(16) 0.38343(13) 0.0316(5) Uani 1 1 d . . . . .
C16 C 0.0563(4) 0.29067(16) 0.33700(13) 0.0317(5) Uani 1 1 d . . . . .
H16 H -0.063491 0.340993 0.339188 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2279(4) 0.31117(16) 0.28873(13) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.221976 0.374744 0.257353 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9823(4) 0.23468(16) 0.10603(13) 0.0335(5) Uani 1 1 d . . . . .
H18A H 1.025655 0.234642 0.055450 0.040 Uiso 1 1 calc R U . . .
H18B H 0.829342 0.217323 0.114149 0.040 Uiso 1 1 calc R U . . .
C19 C 1.1414(5) 0.15698(18) 0.15687(16) 0.0462(7) Uani 1 1 d . . . . .
H19A H 1.293977 0.172728 0.148518 0.069 Uiso 1 1 calc R U . . .
H19B H 1.135340 0.093174 0.147651 0.069 Uiso 1 1 calc R U . . .
H19C H 1.097154 0.155042 0.207131 0.069 Uiso 1 1 calc R U . . .
C20 C 1.3167(4) 0.38436(18) 0.03349(14) 0.0355(5) Uani 1 1 d . . . . .
H20A H 1.414788 0.433851 0.030319 0.053 Uiso 0.5 1 calc R U P . .
H20B H 1.259836 0.389421 -0.014720 0.053 Uiso 0.5 1 calc R U P . .
H20C H 1.400967 0.319280 0.052205 0.053 Uiso 0.5 1 calc R U P . .
H20D H 1.302273 0.327850 0.014883 0.053 Uiso 0.5 1 calc R U P . .
H20E H 1.457225 0.372280 0.059923 0.053 Uiso 0.5 1 calc R U P . .
H20F H 1.316094 0.442422 -0.007003 0.053 Uiso 0.5 1 calc R U P . .
C21 C 1.3016(4) 0.78462(17) 0.05905(13) 0.0349(5) Uani 1 1 d . . . . .
H21A H 1.384834 0.731153 0.041088 0.052 Uiso 0.5 1 calc R U P . .
H21B H 1.399136 0.806151 0.089482 0.052 Uiso 0.5 1 calc R U P . .
H21C H 1.250034 0.839243 0.017992 0.052 Uiso 0.5 1 calc R U P . .
H21D H 1.304502 0.853211 0.057954 0.052 Uiso 0.5 1 calc R U P . .
H21E H 1.290200 0.778213 0.009559 0.052 Uiso 0.5 1 calc R U P . .
H21F H 1.439302 0.745121 0.081049 0.052 Uiso 0.5 1 calc R U P . .
C22 C 0.9383(4) 0.90531(16) 0.14111(14) 0.0357(6) Uani 1 1 d . . . . .
H22A H 1.087870 0.925527 0.129659 0.043 Uiso 1 1 calc R U . . .
H22B H 0.896318 0.911976 0.190460 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7695(5) 0.97313(18) 0.08720(16) 0.0486(7) Uani 1 1 d . . . . .
H23A H 0.811867 0.967845 0.038106 0.073 Uiso 1 1 calc R U . . .
H23B H 0.768013 1.040599 0.089985 0.073 Uiso 1 1 calc R U . . .
H23C H 0.620376 0.954417 0.098947 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6105(4) 0.74570(16) 0.22248(13) 0.0320(5) Uani 1 1 d . . . . .
H24 H 0.549249 0.687511 0.243683 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5067(4) 0.82572(16) 0.24033(13) 0.0323(5) Uani 1 1 d . . . . .
H25 H 0.566773 0.884917 0.222056 0.039 Uiso 1 1 calc R U . . .
C26 C 0.3076(4) 0.82804(16) 0.28594(13) 0.0313(5) Uani 1 1 d . . . . .
C27 C 0.1919(4) 0.74765(17) 0.30966(14) 0.0365(6) Uani 1 1 d . . . . .
H27 H 0.244173 0.689071 0.295678 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0052(4) 0.75199(17) 0.35256(14) 0.0356(6) Uani 1 1 d . . . . .
H28 H -0.067684 0.695825 0.368187 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0819(4) 0.83678(17) 0.37417(13) 0.0325(5) Uani 1 1 d . . . . .
C30 C 0.0311(4) 0.91713(17) 0.34926(13) 0.0344(5) Uani 1 1 d . . . . .
H30 H -0.024078 0.976285 0.362050 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2208(4) 0.91319(16) 0.30653(13) 0.0346(5) Uani 1 1 d . . . . .
H31 H 0.293658 0.969367 0.290854 0.041 Uiso 1 1 calc R U . . .
C32A C -0.4828(9) 0.5289(4) 0.4030(3) 0.0402(12) Uani 0.5 1 d D U P A 1
C33A C -0.6095(11) 0.4634(4) 0.3812(3) 0.0485(14) Uani 0.5 1 d D U P A 1
H33A H -0.676037 0.495382 0.333696 0.073 Uiso 0.5 1 calc R U P A 1
H33B H -0.728237 0.446728 0.416788 0.073 Uiso 0.5 1 calc R U P A 1
H33C H -0.510298 0.403853 0.378172 0.073 Uiso 0.5 1 calc R U P A 1
N3A N -0.3855(9) 0.5810(3) 0.4194(3) 0.0507(12) Uani 0.5 1 d D . P A 1
C32B C -0.1644(16) 0.4865(5) 0.5087(4) 0.073(2) Uani 0.449(4) 1 d D U P B 2
C33B C -0.1589(19) 0.5489(6) 0.5565(6) 0.101(4) Uani 0.449(4) 1 d D U P B 2
H33D H -0.099583 0.509867 0.603500 0.151 Uiso 0.449(4) 1 calc R U P B 2
H33E H -0.310458 0.580929 0.563075 0.151 Uiso 0.449(4) 1 calc R U P B 2
H33F H -0.062765 0.598535 0.535605 0.151 Uiso 0.449(4) 1 calc R U P B 2
N3B N -0.1610(14) 0.4339(5) 0.4726(4) 0.088(3) Uani 0.449(4) 1 d D U P B 2
C32C C -0.260(7) 0.447(4) 0.4198(18) 0.048(6) Uani 0.051(4) 1 d D U P B 3
C33C C -0.464(7) 0.451(4) 0.382(3) 0.050(7) Uani 0.051(4) 1 d D U P B 3
H33G H -0.478838 0.385022 0.378054 0.075 Uiso 0.051(4) 1 calc R U P B 3
H33H H -0.457408 0.494170 0.333137 0.075 Uiso 0.051(4) 1 calc R U P B 3
H33I H -0.591980 0.475439 0.408325 0.075 Uiso 0.051(4) 1 calc R U P B 3
N3C N -0.1610(14) 0.4339(5) 0.4726(4) 0.089(12) Uani 0.051(4) 1 d D U P B 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.383(3) . ?
F2 B1 1.387(3) . ?
O1 B2 1.372(3) . ?
O1 H1A 0.87(3) . ?
O1 H1B 0.87(3) . ?
O2 B2 1.352(3) . ?
O2 H2A 0.87(3) . ?
O2 H2B 0.87(3) . ?
O3 B3 1.353(3) . ?
O3 H3A 0.87(3) . ?
O3 H3B 0.87(3) . ?
O4 B3 1.368(3) . ?
O4 H4A 0.86(3) . ?
O4 H4B 0.87(3) . ?
N1 C1 1.369(3) . ?
N1 C4 1.380(3) . ?
N1 B1 1.552(3) . ?
N2 C9 1.366(3) . ?
N2 C6 1.382(3) . ?
N2 B1 1.552(3) . ?
B2 C15 1.566(4) . ?
B3 C29 1.560(4) . ?
C1 C2 1.419(3) . ?
C1 C10 1.445(3) . ?
C2 C3 1.383(3) . ?
C2 C18 1.500(3) . ?
C3 C4 1.416(3) . ?
C3 C20 1.498(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(3) . ?
C7 C8 1.373(3) . ?
C7 C21 1.501(3) . ?
C8 C9 1.430(3) . ?
C8 C22 1.504(3) . ?
C9 C24 1.434(3) . ?
C10 C11 1.340(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.462(3) . ?
C11 H11 0.9500 . ?
C12 C17 1.397(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(3) . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C20 H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
C21 H21F 0.9800 . ?
C22 C23 1.528(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.338(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.456(3) . ?
C25 H25 0.9500 . ?
C26 C31 1.397(3) . ?
C26 C27 1.403(3) . ?
C27 C28 1.369(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32A N3A 1.127(6) . ?
C32A C33A 1.446(7) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C32B N3B 1.144(8) . ?
C32B C33B 1.437(10) . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C32C N3C 1.157(17) . ?
C32C C33C 1.445(18) . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 O1 H1A 123(3) . . ?
B2 O1 H1B 116(4) . . ?
H1A O1 H1B 117(4) . . ?
B2 O2 H2A 126(3) . . ?
B2 O2 H2B 117(4) . . ?
H2A O2 H2B 117(4) . . ?
B3 O3 H3A 125(3) . . ?
B3 O3 H3B 120(4) . . ?
H3A O3 H3B 115(4) . . ?
B3 O4 H4A 126(3) . . ?
B3 O4 H4B 111(4) . . ?
H4A O4 H4B 122(4) . . ?
C1 N1 C4 108.00(18) . . ?
C1 N1 B1 126.88(19) . . ?
C4 N1 B1 124.96(18) . . ?
C9 N2 C6 108.45(18) . . ?
C9 N2 B1 126.68(19) . . ?
C6 N2 B1 124.82(18) . . ?
F1 B1 F2 109.9(2) . . ?
F1 B1 N1 110.24(18) . . ?
F2 B1 N1 109.90(19) . . ?
F1 B1 N2 110.18(19) . . ?
F2 B1 N2 109.78(18) . . ?
N1 B1 N2 106.79(18) . . ?
O2 B2 O1 117.6(2) . . ?
O2 B2 C15 119.5(2) . . ?
O1 B2 C15 123.0(2) . . ?
O3 B3 O4 117.1(2) . . ?
O3 B3 C29 120.3(2) . . ?
O4 B3 C29 122.5(2) . . ?
N1 C1 C2 108.9(2) . . ?
N1 C1 C10 118.6(2) . . ?
C2 C1 C10 132.4(2) . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 C18 126.3(2) . . ?
C1 C2 C18 126.5(2) . . ?
C2 C3 C4 107.4(2) . . ?
C2 C3 C20 127.5(2) . . ?
C4 C3 C20 125.1(2) . . ?
N1 C4 C5 120.3(2) . . ?
N1 C4 C3 108.52(19) . . ?
C5 C4 C3 131.2(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 N2 120.6(2) . . ?
C5 C6 C7 131.1(2) . . ?
N2 C6 C7 108.21(19) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 C21 128.3(2) . . ?
C6 C7 C21 124.2(2) . . ?
C7 C8 C9 107.5(2) . . ?
C7 C8 C22 126.3(2) . . ?
C9 C8 C22 126.2(2) . . ?
N2 C9 C8 108.4(2) . . ?
N2 C9 C24 119.0(2) . . ?
C8 C9 C24 132.6(2) . . ?
C11 C10 C1 128.5(2) . . ?
C11 C10 H10 115.8 . . ?
C1 C10 H10 115.8 . . ?
C10 C11 C12 123.3(2) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C17 C12 C13 117.1(2) . . ?
C17 C12 C11 122.7(2) . . ?
C13 C12 C11 120.2(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C14 C15 C16 116.5(2) . . ?
C14 C15 B2 124.7(2) . . ?
C16 C15 B2 118.7(2) . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C2 C18 C19 113.7(2) . . ?
C2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C20 H20D 109.5 . . ?
H20A C20 H20D 141.1 . . ?
H20B C20 H20D 56.3 . . ?
H20C C20 H20D 56.3 . . ?
C3 C20 H20E 109.5 . . ?
H20A C20 H20E 56.3 . . ?
H20B C20 H20E 141.1 . . ?
H20C C20 H20E 56.3 . . ?
H20D C20 H20E 109.5 . . ?
C3 C20 H20F 109.5 . . ?
H20A C20 H20F 56.3 . . ?
H20B C20 H20F 56.3 . . ?
H20C C20 H20F 141.1 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C21 H21D 109.5 . . ?
H21A C21 H21D 141.1 . . ?
H21B C21 H21D 56.3 . . ?
H21C C21 H21D 56.3 . . ?
C7 C21 H21E 109.5 . . ?
H21A C21 H21E 56.3 . . ?
H21B C21 H21E 141.1 . . ?
H21C C21 H21E 56.3 . . ?
H21D C21 H21E 109.5 . . ?
C7 C21 H21F 109.5 . . ?
H21A C21 H21F 56.3 . . ?
H21B C21 H21F 56.3 . . ?
H21C C21 H21F 141.1 . . ?
H21D C21 H21F 109.5 . . ?
H21E C21 H21F 109.5 . . ?
C8 C22 C23 112.5(2) . . ?
C8 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
C8 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C9 129.7(2) . . ?
C25 C24 H24 115.2 . . ?
C9 C24 H24 115.2 . . ?
C24 C25 C26 124.3(2) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C31 C26 C27 117.1(2) . . ?
C31 C26 C25 120.3(2) . . ?
C27 C26 C25 122.6(2) . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 122.0(2) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 116.5(2) . . ?
C30 C29 B3 123.2(2) . . ?
C28 C29 B3 120.4(2) . . ?
C31 C30 C29 121.9(2) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C26 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
N3A C32A C33A 179.0(7) . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N3B C32B C33B 176.7(10) . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N3C C32C C33C 152(4) . . ?
C32C C33C H33G 109.5 . . ?
C32C C33C H33H 109.5 . . ?
H33G C33C H33H 109.5 . . ?
C32C C33C H33I 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?

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
C1 N1 B1 F1 63.2(3) . . . . ?
C4 N1 B1 F1 -111.7(2) . . . . ?
C1 N1 B1 F2 -58.1(3) . . . . ?
C4 N1 B1 F2 127.0(2) . . . . ?
C1 N1 B1 N2 -177.1(2) . . . . ?
C4 N1 B1 N2 8.0(3) . . . . ?
C9 N2 B1 F1 -65.3(3) . . . . ?
C6 N2 B1 F1 111.7(2) . . . . ?
C9 N2 B1 F2 55.9(3) . . . . ?
C6 N2 B1 F2 -127.2(2) . . . . ?
C9 N2 B1 N1 175.0(2) . . . . ?
C6 N2 B1 N1 -8.1(3) . . . . ?
C4 N1 C1 C2 -1.1(2) . . . . ?
B1 N1 C1 C2 -176.7(2) . . . . ?
C4 N1 C1 C10 179.77(19) . . . . ?
B1 N1 C1 C10 4.2(3) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
C10 C1 C2 C3 179.9(2) . . . . ?
N1 C1 C2 C18 -177.8(2) . . . . ?
C10 C1 C2 C18 1.1(4) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C18 C2 C3 C4 178.4(2) . . . . ?
C1 C2 C3 C20 -179.9(2) . . . . ?
C18 C2 C3 C20 -1.1(4) . . . . ?
C1 N1 C4 C5 179.8(2) . . . . ?
B1 N1 C4 C5 -4.5(3) . . . . ?
C1 N1 C4 C3 0.9(2) . . . . ?
B1 N1 C4 C3 176.6(2) . . . . ?
C2 C3 C4 N1 -0.3(3) . . . . ?
C20 C3 C4 N1 179.2(2) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
C20 C3 C4 C5 0.5(4) . . . . ?
N1 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 178.1(2) . . . . ?
C4 C5 C6 N2 0.5(3) . . . . ?
C4 C5 C6 C7 -177.7(2) . . . . ?
C9 N2 C6 C5 -178.0(2) . . . . ?
B1 N2 C6 C5 4.6(3) . . . . ?
C9 N2 C6 C7 0.6(2) . . . . ?
B1 N2 C6 C7 -176.9(2) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
N2 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C21 -4.6(4) . . . . ?
N2 C6 C7 C21 177.1(2) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C21 C7 C8 C9 -177.1(2) . . . . ?
C6 C7 C8 C22 -178.2(2) . . . . ?
C21 C7 C8 C22 3.9(4) . . . . ?
C6 N2 C9 C8 -0.1(2) . . . . ?
B1 N2 C9 C8 177.3(2) . . . . ?
C6 N2 C9 C24 179.8(2) . . . . ?
B1 N2 C9 C24 -2.8(3) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
C22 C8 C9 N2 178.5(2) . . . . ?
C7 C8 C9 C24 179.6(2) . . . . ?
C22 C8 C9 C24 -1.4(4) . . . . ?
N1 C1 C10 C11 -156.3(2) . . . . ?
C2 C1 C10 C11 24.9(4) . . . . ?
C1 C10 C11 C12 176.1(2) . . . . ?
C10 C11 C12 C17 13.0(4) . . . . ?
C10 C11 C12 C13 -165.8(2) . . . . ?
C17 C12 C13 C14 -1.1(3) . . . . ?
C11 C12 C13 C14 177.7(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 B2 -177.0(2) . . . . ?
O2 B2 C15 C14 155.2(3) . . . . ?
O1 B2 C15 C14 -25.3(4) . . . . ?
O2 B2 C15 C16 -22.7(4) . . . . ?
O1 B2 C15 C16 156.7(3) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
B2 C15 C16 C17 178.3(2) . . . . ?
C15 C16 C17 C12 -1.8(4) . . . . ?
C13 C12 C17 C16 2.3(3) . . . . ?
C11 C12 C17 C16 -176.5(2) . . . . ?
C3 C2 C18 C19 85.5(3) . . . . ?
C1 C2 C18 C19 -96.0(3) . . . . ?
C7 C8 C22 C23 97.2(3) . . . . ?
C9 C8 C22 C23 -81.7(3) . . . . ?
N2 C9 C24 C25 -173.6(2) . . . . ?
C8 C9 C24 C25 6.4(5) . . . . ?
C9 C24 C25 C26 177.2(2) . . . . ?
C24 C25 C26 C31 174.8(2) . . . . ?
C24 C25 C26 C27 -6.7(4) . . . . ?
C31 C26 C27 C28 -1.5(4) . . . . ?
C25 C26 C27 C28 180.0(2) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C27 C28 C29 B3 -179.2(2) . . . . ?
O3 B3 C29 C30 179.8(2) . . . . ?
O4 B3 C29 C30 -0.5(4) . . . . ?
O3 B3 C29 C28 -0.6(4) . . . . ?
O4 B3 C29 C28 179.2(2) . . . . ?
C28 C29 C30 C31 -1.0(4) . . . . ?
B3 C29 C30 C31 178.6(2) . . . . ?
C29 C30 C31 C26 0.4(4) . . . . ?
C27 C26 C31 C30 0.9(4) . . . . ?
C25 C26 C31 C30 179.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O1 0.87(3) 2.53(3) 3.359(4) 159(6) 2_556 yes
O1 H1A O4 0.87(3) 2.68(6) 2.931(3) 98(4) 1_545 yes
O1 H1B O4 0.87(3) 2.03(3) 2.898(3) 177(6) 2_466 yes
O2 H2B N3B^b 0.87(3) 1.99(4) 2.772(6) 149(6) . yes
O2 H2A O3 0.87(3) 1.84(3) 2.681(3) 161(8) 2_466 yes
O3 H3B O2 0.87(3) 1.82(3) 2.681(3) 171(7) 2_466 yes
O3 H3A N3A^a 0.87(3) 1.87(3) 2.699(5) 157(5) . yes
O4 H4B O1 0.87(3) 2.18(4) 2.931(3) 145(5) 1_565 yes
O4 H4A O1 0.86(3) 2.05(3) 2.898(3) 168(4) 2_466 yes

_refine_diff_density_max         0.318
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Compound2_AT006B_AA1
_database_code_depnum_ccdc_archive 'CCDC 2328990'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;

#==============================================================================

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 B Br2 F2 N2, C H2 Cl2'
_chemical_formula_sum            'C32 H31 B Br2 Cl2 F2 N2'
_chemical_formula_weight         723.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.9103(4)
_cell_length_b                   12.9379(5)
_cell_length_c                   13.0853(6)
_cell_angle_alpha                109.188(2)
_cell_angle_beta                 114.3958(14)
_cell_angle_gamma                95.4451(15)
_cell_volume                     1530.52(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.3550
_cell_measurement_theta_max      31.3960

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    2.861
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            114108
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         33.140
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11673
_reflns_number_gt                8733
_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       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0267P)²+1.4214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         11673
_refine_ls_number_parameters     431
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.64713(2) 0.72171(2) 0.15819(2) 0.02868(5) Uani 1 1 d . . . . .
Br2 Br -0.19244(2) 0.02745(2) 0.16734(2) 0.03437(6) Uani 1 1 d . . . . .
F1 F 0.65976(10) 0.38873(9) 0.66851(10) 0.0219(2) Uani 1 1 d . . . . .
F2 F 0.74801(11) 0.27454(9) 0.55952(9) 0.0234(2) Uani 1 1 d . . . . .
N1 N 0.91037(14) 0.42012(12) 0.76077(13) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.75659(14) 0.24707(12) 0.73609(13) 0.0174(3) Uani 1 1 d . . . . .
B1 B 0.76480(19) 0.33230(16) 0.67646(17) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.96233(17) 0.51112(14) 0.74544(16) 0.0186(3) Uani 1 1 d . . . . .
C2 C 1.10046(17) 0.56859(14) 0.84343(16) 0.0197(3) Uani 1 1 d . . . . .
C3 C 1.13280(17) 0.50772(15) 0.91692(16) 0.0207(3) Uani 1 1 d . . . . .
C4 C 1.01442(17) 0.41512(14) 0.86388(15) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.99459(17) 0.32698(15) 0.89879(16) 0.0198(3) Uani 1 1 d . . . . .
H5 H 1.068725 0.323921 0.968127 0.024 Uiso 1 1 calc R U . . .
C6 C 0.86931(17) 0.24364(14) 0.83480(15) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.82817(18) 0.14907(15) 0.85706(16) 0.0203(3) Uani 1 1 d . . . . .
C8 C 0.68902(18) 0.09630(14) 0.77253(16) 0.0201(3) Uani 1 1 d . . . . .
C9 C 0.64561(17) 0.15949(14) 0.69817(15) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.88092(17) 0.53546(14) 0.64113(16) 0.0194(3) Uani 1 1 d . . . . .
H10 H 0.782059 0.508855 0.602731 0.023 Uiso 1 1 calc R U . . .
C11 C 0.93668(18) 0.59368(14) 0.59485(16) 0.0200(3) Uani 1 1 d . . . . .
H11 H 1.035698 0.619957 0.635405 0.024 Uiso 1 1 calc R U . . .
C12 C 0.86215(17) 0.62083(13) 0.48962(16) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.94083(18) 0.66937(14) 0.44673(16) 0.0201(3) Uani 1 1 d . . . . .
H13 H 1.039510 0.682688 0.486247 0.024 Uiso 1 1 calc R U . . .
C14 C 0.87726(18) 0.69811(15) 0.34807(17) 0.0217(3) Uani 1 1 d . . . . .
H14 H 0.931425 0.730115 0.319291 0.026 Uiso 1 1 calc R U . . .
C15 C 0.73333(18) 0.67957(14) 0.29170(16) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.65224(18) 0.63306(14) 0.33236(17) 0.0212(3) Uani 1 1 d . . . . .
H16 H 0.553843 0.621661 0.293408 0.025 Uiso 1 1 calc R U . . .
C17 C 0.71679(18) 0.60346(14) 0.43058(17) 0.0207(3) Uani 1 1 d . . . . .
H17 H 0.661771 0.570914 0.458349 0.025 Uiso 1 1 calc R U . . .
C18 C 1.19598(19) 0.67599(15) 0.86957(18) 0.0242(3) Uani 1 1 d . . . . .
H18A H 1.243199 0.723218 0.958989 0.029 Uiso 1 1 calc R U . . .
H18B H 1.139154 0.719142 0.827881 0.029 Uiso 1 1 calc R U . . .
C19 C 1.3072(2) 0.65634(18) 0.8280(2) 0.0311(4) Uani 1 1 d . . . . .
H19A H 1.363617 0.613085 0.868218 0.047 Uiso 1 1 calc R U . . .
H19B H 1.367599 0.729738 0.850410 0.047 Uiso 1 1 calc R U . . .
H19C H 1.261572 0.613624 0.738741 0.047 Uiso 1 1 calc R U . . .
C20 C 1.26574(19) 0.53397(17) 1.03105(17) 0.0265(4) Uani 1 1 d . . . . .
H20A H 1.333281 0.501125 1.009075 0.040 Uiso 1 1 calc R U . . .
H20B H 1.247097 0.501493 1.082773 0.040 Uiso 1 1 calc R U . . .
H20C H 1.304020 0.616498 1.076147 0.040 Uiso 1 1 calc R U . . .
C21 C 0.92224(19) 0.11519(17) 0.95403(18) 0.0260(4) Uani 1 1 d . . . . .
H21A H 0.866824 0.055944 0.960712 0.039 Uiso 1 1 calc R U . . .
H21B H 0.969994 0.181404 1.032905 0.039 Uiso 1 1 calc R U . . .
H21C H 0.991622 0.085992 0.932117 0.039 Uiso 1 1 calc R U . . .
C22 C 0.60584(19) -0.00879(15) 0.76362(19) 0.0248(4) Uani 1 1 d . . . . .
H22A H 0.668661 -0.056646 0.787250 0.030 Uiso 1 1 calc R U . . .
H22B H 0.533518 -0.052804 0.677194 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5351(2) 0.01654(18) 0.8448(2) 0.0320(4) Uani 1 1 d . . . . .
H23A H 0.605956 0.060023 0.930602 0.048 Uiso 1 1 calc R U . . .
H23B H 0.484484 -0.055019 0.836448 0.048 Uiso 1 1 calc R U . . .
H23C H 0.469298 0.060868 0.819434 0.048 Uiso 1 1 calc R U . . .
C24 C 0.51168(17) 0.14462(14) 0.59851(16) 0.0196(3) Uani 1 1 d . . . . .
H24 H 0.509615 0.187839 0.551797 0.024 Uiso 1 1 calc R U . . .
C25 C 0.38945(18) 0.07542(15) 0.56539(16) 0.0220(3) Uani 1 1 d . . . . .
H25 H 0.391810 0.030202 0.610194 0.026 Uiso 1 1 calc R U . . .
C26 C 0.25347(17) 0.06343(14) 0.46691(16) 0.0194(3) Uani 1 1 d . . . . .
C27 C 0.23362(18) 0.12926(14) 0.39788(16) 0.0203(3) Uani 1 1 d . . . . .
H27 H 0.312003 0.182437 0.413039 0.024 Uiso 1 1 calc R U . . .
C28 C 0.10274(18) 0.11842(14) 0.30847(17) 0.0218(3) Uani 1 1 d . . . . .
H28 H 0.090802 0.163462 0.262293 0.026 Uiso 1 1 calc R U . . .
C29 C -0.01132(17) 0.04064(15) 0.28700(17) 0.0219(3) Uani 1 1 d . . . . .
C30 C 0.00386(19) -0.02673(16) 0.35199(18) 0.0265(4) Uani 1 1 d . . . . .
H30 H -0.075060 -0.080115 0.335690 0.032 Uiso 1 1 calc R U . . .
C31 C 0.13656(19) -0.01514(16) 0.44168(18) 0.0267(4) Uani 1 1 d . . . . .
H31 H 0.147924 -0.061386 0.486534 0.032 Uiso 1 1 calc R U . . .
C32A C 0.4064(16) 0.3648(9) 0.2475(8) 0.0290(17) Uani 0.570(16) 1 d D U P A 1
H32A H 0.342830 0.408348 0.266108 0.035 Uiso 0.570(16) 1 calc R U P A 1
H32B H 0.470342 0.413193 0.235208 0.035 Uiso 0.570(16) 1 calc R U P A 1
Cl1A Cl 0.5044(9) 0.3311(8) 0.3723(7) 0.0402(12) Uani 0.570(16) 1 d D U P A 1
Cl2A Cl 0.3077(7) 0.2405(4) 0.1119(5) 0.0405(14) Uani 0.570(16) 1 d D U P A 1
C32B C 0.3665(19) 0.3566(14) 0.2472(14) 0.046(4) Uani 0.277(16) 1 d D U P B 2
H32C H 0.409252 0.427476 0.246893 0.055 Uiso 0.277(16) 1 calc R U P B 2
H32D H 0.282271 0.366560 0.256415 0.055 Uiso 0.277(16) 1 calc R U P B 2
Cl1B Cl 0.483(2) 0.3367(17) 0.3718(16) 0.042(3) Uani 0.277(16) 1 d D U P B 2
Cl2B Cl 0.3159(10) 0.2443(8) 0.1060(9) 0.0337(15) Uani 0.277(16) 1 d D U P B 2
C32C C 0.408(6) 0.377(4) 0.254(4) 0.033(5) Uani 0.152(10) 1 d D U P C 3
H32E H 0.471176 0.385673 0.219268 0.040 Uiso 0.152(10) 1 calc R U P C 3
H32F H 0.376344 0.447379 0.272327 0.040 Uiso 0.152(10) 1 calc R U P C 3
Cl1C Cl 0.495(3) 0.3569(17) 0.3887(16) 0.034(2) Uani 0.152(10) 1 d D U P C 3
Cl2C Cl 0.2631(15) 0.2599(11) 0.1484(16) 0.062(4) Uani 0.152(10) 1 d D U P C 3


_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
Br1 C15 1.8973(16) . ?
Br2 C29 1.8948(17) . ?
F1 B1 1.403(2) . ?
F2 B1 1.387(2) . ?
N1 C1 1.368(2) . ?
N1 C4 1.385(2) . ?
N1 B1 1.555(2) . ?
N2 C9 1.367(2) . ?
N2 C6 1.385(2) . ?
N2 B1 1.561(2) . ?
C1 C2 1.426(2) . ?
C1 C10 1.444(2) . ?
C2 C3 1.393(2) . ?
C2 C18 1.501(2) . ?
C3 C4 1.416(2) . ?
C3 C20 1.494(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.383(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.422(2) . ?
C7 C8 1.384(2) . ?
C7 C21 1.494(2) . ?
C8 C9 1.434(2) . ?
C8 C22 1.503(2) . ?
C9 C24 1.442(2) . ?
C10 C11 1.350(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.459(2) . ?
C11 H11 0.9500 . ?
C12 C17 1.403(2) . ?
C12 C13 1.405(2) . ?
C13 C14 1.382(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(2) . ?
C16 C17 1.386(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.532(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.526(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.345(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.460(2) . ?
C25 H25 0.9500 . ?
C26 C31 1.398(2) . ?
C26 C27 1.403(2) . ?
C27 C28 1.379(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(2) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32A Cl2A 1.764(9) . ?
C32A Cl1A 1.765(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32B Cl1B 1.724(13) . ?
C32B Cl2B 1.752(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32C Cl1C 1.745(16) . ?
C32C Cl2C 1.752(17) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C4 107.67(14) . . ?
C1 N1 B1 127.68(14) . . ?
C4 N1 B1 124.59(13) . . ?
C9 N2 C6 107.86(13) . . ?
C9 N2 B1 128.09(14) . . ?
C6 N2 B1 123.89(14) . . ?
F2 B1 F1 109.07(14) . . ?
F2 B1 N1 110.81(14) . . ?
F1 B1 N1 109.48(14) . . ?
F2 B1 N2 109.97(14) . . ?
F1 B1 N2 110.21(13) . . ?
N1 B1 N2 107.28(13) . . ?
N1 C1 C2 109.22(14) . . ?
N1 C1 C10 121.04(15) . . ?
C2 C1 C10 129.73(15) . . ?
C3 C2 C1 106.93(14) . . ?
C3 C2 C18 124.40(16) . . ?
C1 C2 C18 128.65(16) . . ?
C2 C3 C4 107.03(15) . . ?
C2 C3 C20 127.36(16) . . ?
C4 C3 C20 125.62(16) . . ?
N1 C4 C5 120.85(15) . . ?
N1 C4 C3 109.11(14) . . ?
C5 C4 C3 130.02(16) . . ?
C6 C5 C4 121.46(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 N2 121.27(15) . . ?
C5 C6 C7 129.84(15) . . ?
N2 C6 C7 108.80(14) . . ?
C8 C7 C6 107.37(14) . . ?
C8 C7 C21 127.89(16) . . ?
C6 C7 C21 124.73(16) . . ?
C7 C8 C9 106.90(14) . . ?
C7 C8 C22 124.30(15) . . ?
C9 C8 C22 128.79(16) . . ?
N2 C9 C8 109.05(14) . . ?
N2 C9 C24 120.01(14) . . ?
C8 C9 C24 130.94(15) . . ?
C11 C10 C1 124.01(16) . . ?
C11 C10 H10 118.0 . . ?
C1 C10 H10 118.0 . . ?
C10 C11 C12 127.38(16) . . ?
C10 C11 H11 116.3 . . ?
C12 C11 H11 116.3 . . ?
C17 C12 C13 118.22(15) . . ?
C17 C12 C11 123.71(15) . . ?
C13 C12 C11 118.06(15) . . ?
C14 C13 C12 121.19(16) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.08(15) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 121.40(16) . . ?
C14 C15 Br1 118.85(13) . . ?
C16 C15 Br1 119.73(13) . . ?
C17 C16 C15 119.09(16) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C12 121.01(15) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C2 C18 C19 113.87(15) . . ?
C2 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C2 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22 C23 113.32(16) . . ?
C8 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C8 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C9 126.24(16) . . ?
C25 C24 H24 116.9 . . ?
C9 C24 H24 116.9 . . ?
C24 C25 C26 125.98(16) . . ?
C24 C25 H25 117.0 . . ?
C26 C25 H25 117.0 . . ?
C31 C26 C27 118.11(16) . . ?
C31 C26 C25 118.85(15) . . ?
C27 C26 C25 123.02(15) . . ?
C28 C27 C26 121.39(15) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.95(16) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 121.50(16) . . ?
C30 C29 Br2 119.03(13) . . ?
C28 C29 Br2 119.47(13) . . ?
C29 C30 C31 118.94(16) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C26 121.09(16) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
Cl2A C32A Cl1A 110.9(7) . . ?
Cl2A C32A H32A 109.5 . . ?
Cl1A C32A H32A 109.5 . . ?
Cl2A C32A H32B 109.5 . . ?
Cl1A C32A H32B 109.5 . . ?
H32A C32A H32B 108.1 . . ?
Cl1B C32B Cl2B 113.7(12) . . ?
Cl1B C32B H32C 108.8 . . ?
Cl2B C32B H32C 108.8 . . ?
Cl1B C32B H32D 108.8 . . ?
Cl2B C32B H32D 108.8 . . ?
H32C C32B H32D 107.7 . . ?
Cl1C C32C Cl2C 109.0(15) . . ?
Cl1C C32C H32E 109.9 . . ?
Cl2C C32C H32E 109.9 . . ?
Cl1C C32C H32F 109.9 . . ?
Cl2C C32C H32F 109.9 . . ?
H32E C32C H32F 108.3 . . ?

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
C1 N1 B1 F2 60.9(2) . . . . ?
C4 N1 B1 F2 -115.59(17) . . . . ?
C1 N1 B1 F1 -59.4(2) . . . . ?
C4 N1 B1 F1 124.07(16) . . . . ?
C1 N1 B1 N2 -179.01(15) . . . . ?
C4 N1 B1 N2 4.5(2) . . . . ?
C9 N2 B1 F2 -63.4(2) . . . . ?
C6 N2 B1 F2 111.37(17) . . . . ?
C9 N2 B1 F1 56.8(2) . . . . ?
C6 N2 B1 F1 -128.35(16) . . . . ?
C9 N2 B1 N1 175.97(15) . . . . ?
C6 N2 B1 N1 -9.2(2) . . . . ?
C4 N1 C1 C2 -2.43(19) . . . . ?
B1 N1 C1 C2 -179.43(15) . . . . ?
C4 N1 C1 C10 176.55(15) . . . . ?
B1 N1 C1 C10 -0.4(3) . . . . ?
N1 C1 C2 C3 1.84(19) . . . . ?
C10 C1 C2 C3 -177.02(17) . . . . ?
N1 C1 C2 C18 -176.38(16) . . . . ?
C10 C1 C2 C18 4.8(3) . . . . ?
C1 C2 C3 C4 -0.51(19) . . . . ?
C18 C2 C3 C4 177.80(16) . . . . ?
C1 C2 C3 C20 -179.98(17) . . . . ?
C18 C2 C3 C20 -1.7(3) . . . . ?
C1 N1 C4 C5 -176.39(16) . . . . ?
B1 N1 C4 C5 0.7(3) . . . . ?
C1 N1 C4 C3 2.11(19) . . . . ?
B1 N1 C4 C3 179.22(15) . . . . ?
C2 C3 C4 N1 -0.96(19) . . . . ?
C20 C3 C4 N1 178.51(16) . . . . ?
C2 C3 C4 C5 177.35(18) . . . . ?
C20 C3 C4 C5 -3.2(3) . . . . ?
N1 C4 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 C6 179.59(17) . . . . ?
C4 C5 C6 N2 -2.5(3) . . . . ?
C4 C5 C6 C7 -178.67(17) . . . . ?
C9 N2 C6 C5 -175.33(16) . . . . ?
B1 N2 C6 C5 9.0(2) . . . . ?
C9 N2 C6 C7 1.53(19) . . . . ?
B1 N2 C6 C7 -174.18(15) . . . . ?
C5 C6 C7 C8 175.49(18) . . . . ?
N2 C6 C7 C8 -1.0(2) . . . . ?
C5 C6 C7 C21 -5.3(3) . . . . ?
N2 C6 C7 C21 178.24(16) . . . . ?
C6 C7 C8 C9 0.12(19) . . . . ?
C21 C7 C8 C9 -179.10(17) . . . . ?
C6 C7 C8 C22 179.01(16) . . . . ?
C21 C7 C8 C22 -0.2(3) . . . . ?
C6 N2 C9 C8 -1.45(19) . . . . ?
B1 N2 C9 C8 174.02(15) . . . . ?
C6 N2 C9 C24 177.89(15) . . . . ?
B1 N2 C9 C24 -6.6(3) . . . . ?
C7 C8 C9 N2 0.82(19) . . . . ?
C22 C8 C9 N2 -178.00(17) . . . . ?
C7 C8 C9 C24 -178.43(17) . . . . ?
C22 C8 C9 C24 2.7(3) . . . . ?
N1 C1 C10 C11 -155.06(17) . . . . ?
C2 C1 C10 C11 23.7(3) . . . . ?
C1 C10 C11 C12 179.41(16) . . . . ?
C10 C11 C12 C17 9.7(3) . . . . ?
C10 C11 C12 C13 -171.74(17) . . . . ?
C17 C12 C13 C14 -0.8(2) . . . . ?
C11 C12 C13 C14 -179.48(16) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C15 Br1 178.90(13) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
Br1 C15 C16 C17 -179.53(13) . . . . ?
C15 C16 C17 C12 0.6(3) . . . . ?
C13 C12 C17 C16 0.2(2) . . . . ?
C11 C12 C17 C16 178.74(16) . . . . ?
C3 C2 C18 C19 81.8(2) . . . . ?
C1 C2 C18 C19 -100.2(2) . . . . ?
C7 C8 C22 C23 88.9(2) . . . . ?
C9 C8 C22 C23 -92.4(2) . . . . ?
N2 C9 C24 C25 -168.07(17) . . . . ?
C8 C9 C24 C25 11.1(3) . . . . ?
C9 C24 C25 C26 177.90(17) . . . . ?
C24 C25 C26 C31 178.10(18) . . . . ?
C24 C25 C26 C27 -3.5(3) . . . . ?
C31 C26 C27 C28 0.8(3) . . . . ?
C25 C26 C27 C28 -177.63(17) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C27 C28 C29 Br2 178.42(13) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
Br2 C29 C30 C31 -178.61(15) . . . . ?
C29 C30 C31 C26 0.3(3) . . . . ?
C27 C26 C31 C30 -0.9(3) . . . . ?
C25 C26 C31 C30 177.51(18) . . . . ?

_refine_diff_density_max         0.891
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_Compound6_AT008_AA1
_database_code_depnum_ccdc_archive 'CCDC 2328991'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;

#============================================================================== 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H53 B3 F2 N2 O4, 0.75(C2 H3 N)'
_chemical_formula_sum            'C44.50 H55.25 B3 F2 N2.75 O4'
_chemical_formula_weight         763.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_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                   13.7645(6)
_cell_length_b                   26.9797(11)
_cell_length_c                   11.5721(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.3297(15)
_cell_angle_gamma                90
_cell_volume                     4290.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.3211
_cell_measurement_theta_max      26.4063

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             1626
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6740
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            96901
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.116
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8797
_reflns_number_gt                6700
_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       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0612P)²+5.4494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         8797
_refine_ls_number_parameters     762
_refine_ls_number_restraints     1298
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0884
_refine_ls_wR_factor_ref         0.2097
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.073
_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
F1 F 0.60962(14) 0.43655(6) 0.69892(14) 0.0492(5) Uani 1 1 d . . . . .
F2 F 0.50101(14) 0.41146(6) 0.82613(15) 0.0501(5) Uani 1 1 d . . . . .
B2A B 0.3727(9) 0.3032(3) 0.3193(11) 0.032(3) Uani 0.571(4) 1 d D U P A 1
O1A O 0.3618(5) 0.27172(15) 0.2307(4) 0.0655(16) Uani 0.571(4) 1 d D U P A 1
O2A O 0.4054(8) 0.2802(3) 0.4199(7) 0.071(3) Uani 0.571(4) 1 d D U P A 1
C18A C 0.4291(6) 0.2287(3) 0.3954(6) 0.0522(15) Uani 0.571(4) 1 d D U P A 1
C19A C 0.4036(5) 0.22377(18) 0.2636(5) 0.0506(13) Uani 0.571(4) 1 d D U P A 1
C20A C 0.5385(5) 0.2197(3) 0.4304(6) 0.0619(17) Uani 0.571(4) 1 d D U P A 1
H20A H 0.578582 0.241514 0.384949 0.093 Uiso 0.571(4) 1 calc R U P A 1
H20B H 0.555020 0.185079 0.415411 0.093 Uiso 0.571(4) 1 calc R U P A 1
H20C H 0.550853 0.226938 0.512979 0.093 Uiso 0.571(4) 1 calc R U P A 1
C21A C 0.3691(7) 0.1982(3) 0.4703(6) 0.079(2) Uani 0.571(4) 1 d D U P A 1
H21A H 0.406133 0.191092 0.543362 0.118 Uiso 0.571(4) 1 calc R U P A 1
H21B H 0.351852 0.166988 0.430928 0.118 Uiso 0.571(4) 1 calc R U P A 1
H21C H 0.309635 0.216297 0.486284 0.118 Uiso 0.571(4) 1 calc R U P A 1
C22A C 0.3232(12) 0.1864(5) 0.2285(13) 0.092(4) Uani 0.571(4) 1 d D U P A 1
H22A H 0.277835 0.183742 0.290426 0.138 Uiso 0.571(4) 1 calc R U P A 1
H22B H 0.352355 0.153853 0.215333 0.138 Uiso 0.571(4) 1 calc R U P A 1
H22C H 0.287966 0.197585 0.157192 0.138 Uiso 0.571(4) 1 calc R U P A 1
C23A C 0.4925(6) 0.2162(4) 0.1933(7) 0.086(2) Uani 0.571(4) 1 d D U P A 1
H23A H 0.471786 0.204179 0.115806 0.129 Uiso 0.571(4) 1 calc R U P A 1
H23B H 0.535886 0.191742 0.231995 0.129 Uiso 0.571(4) 1 calc R U P A 1
H23C H 0.527109 0.247709 0.186780 0.129 Uiso 0.571(4) 1 calc R U P A 1
B2B B 0.3486(13) 0.3008(4) 0.3319(15) 0.035(4) Uani 0.429(4) 1 d D U P A 2
O1B O 0.2993(5) 0.26685(18) 0.2679(5) 0.0520(15) Uani 0.429(4) 1 d D U P A 2
O2B O 0.4323(9) 0.2834(4) 0.3902(9) 0.056(3) Uani 0.429(4) 1 d D U P A 2
C18B C 0.4421(8) 0.2317(4) 0.3531(8) 0.062(2) Uani 0.429(4) 1 d D U P A 2
C19B C 0.3353(7) 0.2186(2) 0.3075(7) 0.0603(17) Uani 0.429(4) 1 d D U P A 2
C20B C 0.4743(11) 0.2001(4) 0.4573(8) 0.085(3) Uani 0.429(4) 1 d D U P A 2
H20D H 0.544327 0.193567 0.456356 0.128 Uiso 0.429(4) 1 calc R U P A 2
H20E H 0.438763 0.168605 0.454037 0.128 Uiso 0.429(4) 1 calc R U P A 2
H20F H 0.460666 0.217729 0.528565 0.128 Uiso 0.429(4) 1 calc R U P A 2
C21B C 0.5126(8) 0.2322(4) 0.2618(9) 0.075(2) Uani 0.429(4) 1 d D U P A 2
H21D H 0.483383 0.248480 0.192527 0.112 Uiso 0.429(4) 1 calc R U P A 2
H21E H 0.530261 0.198079 0.242862 0.112 Uiso 0.429(4) 1 calc R U P A 2
H21F H 0.571125 0.250360 0.289420 0.112 Uiso 0.429(4) 1 calc R U P A 2
C22B C 0.3398(15) 0.1811(6) 0.2065(17) 0.073(4) Uani 0.429(4) 1 d D U P A 2
H22D H 0.277436 0.181047 0.161100 0.109 Uiso 0.429(4) 1 calc R U P A 2
H22E H 0.352981 0.147874 0.237704 0.109 Uiso 0.429(4) 1 calc R U P A 2
H22F H 0.391865 0.190731 0.156669 0.109 Uiso 0.429(4) 1 calc R U P A 2
C23B C 0.2714(9) 0.2027(3) 0.4043(9) 0.083(3) Uani 0.429(4) 1 d D U P A 2
H23D H 0.292078 0.220061 0.475869 0.125 Uiso 0.429(4) 1 calc R U P A 2
H23E H 0.277540 0.166831 0.416338 0.125 Uiso 0.429(4) 1 calc R U P A 2
H23F H 0.203342 0.210892 0.382761 0.125 Uiso 0.429(4) 1 calc R U P A 2
B3A B 0.925(3) 0.1768(8) 0.9492(17) 0.052(5) Uani 0.491(6) 1 d D U P B 1
O3A O 0.9591(6) 0.1344(4) 0.9060(8) 0.056(2) Uani 0.491(6) 1 d D U P B 1
O4A O 0.9289(5) 0.1722(3) 1.0739(5) 0.0618(17) Uani 0.491(6) 1 d D U P B 1
C38A C 1.0225(6) 0.1106(3) 0.9965(7) 0.0654(19) Uani 0.491(6) 1 d D U P B 1
C39A C 0.9733(6) 0.1243(3) 1.1080(6) 0.0657(17) Uani 0.491(6) 1 d D U P B 1
C40A C 1.1222(6) 0.1321(4) 0.9892(9) 0.078(2) Uani 0.491(6) 1 d D U P B 1
H40A H 1.155500 0.115487 0.927347 0.117 Uiso 0.491(6) 1 calc R U P B 1
H40B H 1.159435 0.127191 1.063112 0.117 Uiso 0.491(6) 1 calc R U P B 1
H40C H 1.117009 0.167601 0.972370 0.117 Uiso 0.491(6) 1 calc R U P B 1
C41A C 1.0213(11) 0.0533(4) 0.9732(13) 0.082(3) Uani 0.491(6) 1 d D U P B 1
H41A H 0.955342 0.040508 0.980897 0.123 Uiso 0.491(6) 1 calc R U P B 1
H41B H 1.066375 0.036823 1.029403 0.123 Uiso 0.491(6) 1 calc R U P B 1
H41C H 1.041272 0.046887 0.894681 0.123 Uiso 0.491(6) 1 calc R U P B 1
C42A C 0.8900(7) 0.0894(4) 1.1381(8) 0.076(3) Uani 0.491(6) 1 d D U P B 1
H42A H 0.858884 0.102124 1.206119 0.114 Uiso 0.491(6) 1 calc R U P B 1
H42B H 0.916185 0.056227 1.154897 0.114 Uiso 0.491(6) 1 calc R U P B 1
H42C H 0.841889 0.087610 1.072384 0.114 Uiso 0.491(6) 1 calc R U P B 1
C43A C 1.0386(18) 0.1316(8) 1.2150(12) 0.084(4) Uani 0.491(6) 1 d D U P B 1
H43A H 1.100957 0.145375 1.193562 0.126 Uiso 0.491(6) 1 calc R U P B 1
H43B H 1.049752 0.099676 1.253869 0.126 Uiso 0.491(6) 1 calc R U P B 1
H43C H 1.007821 0.154567 1.267343 0.126 Uiso 0.491(6) 1 calc R U P B 1
B3B B 0.908(3) 0.1764(8) 0.9546(16) 0.054(5) Uani 0.509(6) 1 d D U P B 2
O3B O 0.9216(6) 0.1316(4) 0.9156(8) 0.070(3) Uani 0.509(6) 1 d D U P B 2
O4B O 0.9725(5) 0.1920(2) 1.0469(6) 0.0646(16) Uani 0.509(6) 1 d D U P B 2
C38B C 0.9776(7) 0.1060(3) 1.0086(8) 0.075(2) Uani 0.509(6) 1 d D U P B 2
C39B C 1.0341(5) 0.1489(3) 1.0726(6) 0.0697(17) Uani 0.509(6) 1 d D U P B 2
C40B C 0.9054(8) 0.0803(4) 1.0776(10) 0.088(3) Uani 0.509(6) 1 d D U P B 2
H40D H 0.855740 0.104051 1.099400 0.131 Uiso 0.509(6) 1 calc R U P B 2
H40E H 0.938290 0.066397 1.147639 0.131 Uiso 0.509(6) 1 calc R U P B 2
H40F H 0.874507 0.053609 1.031431 0.131 Uiso 0.509(6) 1 calc R U P B 2
C41B C 1.0489(11) 0.0694(4) 0.9500(13) 0.095(4) Uani 0.509(6) 1 d D U P B 2
H41D H 1.011224 0.046144 0.900159 0.142 Uiso 0.509(6) 1 calc R U P B 2
H41E H 1.086796 0.050935 1.010008 0.142 Uiso 0.509(6) 1 calc R U P B 2
H41F H 1.093106 0.088310 0.903320 0.142 Uiso 0.509(6) 1 calc R U P B 2
C42B C 1.1316(6) 0.1643(5) 1.0244(9) 0.090(3) Uani 0.509(6) 1 d D U P B 2
H42D H 1.121162 0.172975 0.942390 0.135 Uiso 0.509(6) 1 calc R U P B 2
H42E H 1.177734 0.136655 1.032564 0.135 Uiso 0.509(6) 1 calc R U P B 2
H42F H 1.158020 0.193000 1.067532 0.135 Uiso 0.509(6) 1 calc R U P B 2
C43B C 1.0496(15) 0.1445(7) 1.2022(10) 0.078(4) Uani 0.509(6) 1 d D U P B 2
H43D H 1.094139 0.170580 1.231214 0.117 Uiso 0.509(6) 1 calc R U P B 2
H43E H 1.077569 0.111971 1.221918 0.117 Uiso 0.509(6) 1 calc R U P B 2
H43F H 0.987034 0.148063 1.237732 0.117 Uiso 0.509(6) 1 calc R U P B 2
B1 B 0.5613(3) 0.45079(12) 0.7953(3) 0.0426(8) Uani 1 1 d . . . . .
N1 N 0.5007(2) 0.49795(8) 0.7700(2) 0.0436(6) Uani 1 1 d . . . . .
N2 N 0.6357(2) 0.46226(9) 0.8982(2) 0.0475(6) Uani 1 1 d D . . . .
C1 C 0.4326(2) 0.50666(10) 0.6825(3) 0.0407(7) Uani 1 1 d . . . . .
C2 C 0.3934(2) 0.55538(10) 0.6946(3) 0.0460(7) Uani 1 1 d . . . . .
C3 C 0.4404(3) 0.57596(10) 0.7908(3) 0.0494(8) Uani 1 1 d . . . . .
C4 C 0.5069(3) 0.54082(10) 0.8380(3) 0.0474(8) Uani 1 1 d . . . . .
C5 C 0.5733(3) 0.54386(11) 0.9309(3) 0.0528(8) Uani 1 1 d . . . . .
H5 H 0.575302 0.573271 0.976119 0.063 Uiso 1 1 calc R U . . .
C6 C 0.6372(3) 0.50615(12) 0.9615(3) 0.0520(8) Uani 1 1 d D U . . .
C10 C 0.4070(2) 0.46831(10) 0.5976(3) 0.0393(6) Uani 1 1 d . . . . .
H10 H 0.421584 0.434907 0.617895 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3643(2) 0.47702(10) 0.4932(3) 0.0389(6) Uani 1 1 d . . . . .
H11 H 0.352225 0.510815 0.474269 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3339(2) 0.44069(9) 0.4039(2) 0.0351(6) Uani 1 1 d . . . . .
C13 C 0.2732(2) 0.45654(10) 0.3103(3) 0.0412(7) Uani 1 1 d . . . . .
H13 H 0.253624 0.490287 0.305993 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2410(2) 0.42423(10) 0.2240(3) 0.0449(7) Uani 1 1 d . . . . .
H14 H 0.198599 0.435527 0.161800 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2708(2) 0.37541(10) 0.2285(3) 0.0477(8) Uani 1 1 d . . . . .
H15 H 0.249449 0.353384 0.168222 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3318(2) 0.35774(10) 0.3201(2) 0.0396(7) Uani 1 1 d D . . . .
C17 C 0.3630(2) 0.39084(9) 0.4067(2) 0.0338(6) Uani 1 1 d . . . . .
H17 H 0.404935 0.379425 0.469153 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3147(2) 0.58107(11) 0.6228(3) 0.0517(8) Uani 1 1 d . . . . .
H24A H 0.270376 0.597748 0.674914 0.062 Uiso 1 1 calc R U . . .
H24B H 0.276315 0.556008 0.577432 0.062 Uiso 1 1 calc R U . . .
C25 C 0.3535(3) 0.61937(12) 0.5401(3) 0.0539(8) Uani 1 1 d . . . . .
H25A H 0.388577 0.645323 0.584641 0.081 Uiso 1 1 calc R U . . .
H25B H 0.299030 0.634179 0.493937 0.081 Uiso 1 1 calc R U . . .
H25C H 0.397805 0.603194 0.488545 0.081 Uiso 1 1 calc R U . . .
C26 C 0.4253(3) 0.62665(11) 0.8400(3) 0.0581(9) Uani 1 1 d . . . . .
H26A H 0.469018 0.631243 0.909127 0.070 Uiso 0.5 1 calc R U P . .
H26B H 0.439465 0.651774 0.782176 0.070 Uiso 0.5 1 calc R U P . .
H26C H 0.357682 0.630049 0.860955 0.070 Uiso 0.5 1 calc R U P . .
H26D H 0.375092 0.644134 0.792378 0.070 Uiso 0.5 1 calc R U P . .
H26E H 0.404644 0.623604 0.919329 0.070 Uiso 0.5 1 calc R U P . .
H26F H 0.486428 0.645328 0.840550 0.070 Uiso 0.5 1 calc R U P . .
C7A C 0.7080(8) 0.5033(4) 1.0534(10) 0.0476(18) Uani 0.692(16) 1 d D U P C 1
C8A C 0.7512(6) 0.4577(3) 1.0451(6) 0.0456(15) Uani 0.692(16) 1 d D U P C 1
C9A C 0.7044(5) 0.4316(2) 0.9491(6) 0.0421(16) Uani 0.692(16) 1 d D U P C 1
C27A C 0.7339(7) 0.5445(3) 1.1365(6) 0.0451(19) Uani 0.692(16) 1 d D . P C 1
H27A H 0.755476 0.530477 1.211791 0.068 Uiso 0.692(16) 1 calc R U P C 1
H27B H 0.676706 0.565480 1.145391 0.068 Uiso 0.692(16) 1 calc R U P C 1
H27C H 0.786417 0.564422 1.106638 0.068 Uiso 0.692(16) 1 calc R U P C 1
C28A C 0.8348(6) 0.4390(3) 1.1244(6) 0.0533(16) Uani 0.692(16) 1 d D U P C 1
H28A H 0.829314 0.453220 1.202591 0.064 Uiso 0.692(16) 1 calc R U P C 1
H28B H 0.830156 0.402472 1.131042 0.064 Uiso 0.692(16) 1 calc R U P C 1
C29A C 0.9324(5) 0.4523(4) 1.0813(8) 0.088(3) Uani 0.692(16) 1 d D U P C 1
H29A H 0.925803 0.481820 1.031967 0.132 Uiso 0.692(16) 1 calc R U P C 1
H29B H 0.956829 0.424656 1.036404 0.132 Uiso 0.692(16) 1 calc R U P C 1
H29C H 0.978230 0.459252 1.147306 0.132 Uiso 0.692(16) 1 calc R U P C 1
C7B C 0.7274(16) 0.5016(8) 1.034(2) 0.060(7) Uani 0.308(16) 1 d D . P C 2
C8B C 0.7740(12) 0.4558(7) 1.0234(16) 0.053(3) Uani 0.308(16) 1 d D U P C 2
C9B C 0.7189(12) 0.4355(5) 0.9250(17) 0.048(3) Uani 0.308(16) 1 d D U P C 2
C27B C 0.767(2) 0.5386(9) 1.126(2) 0.088(9) Uani 0.308(16) 1 d D . P C 2
H27D H 0.723263 0.540158 1.189083 0.132 Uiso 0.308(16) 1 calc R U P C 2
H27E H 0.772002 0.571460 1.090226 0.132 Uiso 0.308(16) 1 calc R U P C 2
H27F H 0.831836 0.527867 1.155574 0.132 Uiso 0.308(16) 1 calc R U P C 2
C28B C 0.8629(14) 0.4351(9) 1.0948(18) 0.073(4) Uani 0.308(16) 1 d D U P C 2
H28C H 0.877642 0.456800 1.162588 0.088 Uiso 0.308(16) 1 calc R U P C 2
H28D H 0.847370 0.401688 1.123784 0.088 Uiso 0.308(16) 1 calc R U P C 2
C29B C 0.9510(12) 0.4320(9) 1.024(2) 0.104(5) Uani 0.308(16) 1 d D U P C 2
H29D H 0.986395 0.401242 1.042774 0.156 Uiso 0.308(16) 1 calc R U P C 2
H29E H 0.993537 0.460443 1.041707 0.156 Uiso 0.308(16) 1 calc R U P C 2
H29F H 0.930382 0.432239 0.941548 0.156 Uiso 0.308(16) 1 calc R U P C 2
C30 C 0.7229(3) 0.38376(12) 0.8933(3) 0.0531(8) Uani 1 1 d D . . . .
H30 H 0.680438 0.375828 0.828228 0.064 Uiso 1 1 calc R U . C 1
C31 C 0.7898(3) 0.35067(15) 0.9210(3) 0.0642(10) Uani 1 1 d . . . . .
H31 H 0.836633 0.359041 0.981360 0.077 Uiso 1 1 calc R U . . .
C32 C 0.7987(2) 0.30198(14) 0.8672(3) 0.0525(8) Uani 1 1 d . . . . .
C33 C 0.7563(3) 0.29093(13) 0.7583(3) 0.0573(9) Uani 1 1 d . . . . .
H33 H 0.722341 0.316029 0.714873 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7631(3) 0.24361(14) 0.7122(3) 0.0655(10) Uani 1 1 d . . . . .
H34 H 0.732896 0.236406 0.638238 0.079 Uiso 1 1 calc R U . . .
C35 C 0.8133(3) 0.20719(14) 0.7734(3) 0.0588(9) Uani 1 1 d . . . . .
H35 H 0.817538 0.174945 0.741048 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8582(2) 0.21688(14) 0.8823(3) 0.0521(8) Uani 1 1 d D . . . .
C37 C 0.8497(2) 0.26468(15) 0.9252(3) 0.0604(9) Uani 1 1 d . . . . .
H37 H 0.880688 0.272075 0.998663 0.072 Uiso 1 1 calc R U . . .
C44A C 0.0565(10) 0.2813(6) 0.1870(12) 0.078(4) Uani 0.444(5) 1 d D U P D 1
H44A H 0.016596 0.254933 0.150461 0.117 Uiso 0.444(5) 1 calc R U P D 1
H44B H 0.026034 0.293067 0.256444 0.117 Uiso 0.444(5) 1 calc R U P D 1
H44C H 0.121578 0.268479 0.208578 0.117 Uiso 0.444(5) 1 calc R U P D 1
C45A C 0.0643(7) 0.3235(5) 0.1036(11) 0.086(3) Uani 0.444(5) 1 d D U P D 1
N3A N 0.0607(8) 0.3491(5) 0.0257(10) 0.117(3) Uani 0.444(5) 1 d D U P D 1
C44B C 0.0815(17) 0.2912(10) 0.1951(15) 0.076(4) Uani 0.306(5) 1 d D U P E 2
H44D H 0.087978 0.259020 0.233978 0.113 Uiso 0.306(5) 1 calc R U P E 2
H44E H 0.019326 0.306383 0.212326 0.113 Uiso 0.306(5) 1 calc R U P E 2
H44F H 0.135061 0.312917 0.222753 0.113 Uiso 0.306(5) 1 calc R U P E 2
C45B C 0.0851(9) 0.2840(7) 0.0651(13) 0.080(3) Uani 0.306(5) 1 d D U P E 2
N3B N 0.1075(9) 0.2845(6) -0.0285(12) 0.100(4) Uani 0.306(5) 1 d D U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.386(4) . ?
F2 B1 1.405(4) . ?
B2A O1A 1.334(9) . ?
B2A O2A 1.374(11) . ?
B2A C16 1.575(8) . ?
O1A C19A 1.457(6) . ?
O2A C18A 1.458(8) . ?
C18A C21A 1.482(10) . ?
C18A C19A 1.551(8) . ?
C18A C20A 1.555(9) . ?
C19A C23A 1.522(9) . ?
C19A C22A 1.536(13) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
B2B O1B 1.337(11) . ?
B2B O2B 1.383(13) . ?
B2B C16 1.559(10) . ?
O1B C19B 1.458(8) . ?
O2B C18B 1.469(11) . ?
C18B C21B 1.475(13) . ?
C18B C20B 1.522(11) . ?
C18B C19B 1.572(12) . ?
C19B C23B 1.526(11) . ?
C19B C22B 1.550(13) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
B3A O3A 1.342(12) . ?
B3A O4A 1.45(2) . ?
B3A C36 1.594(10) . ?
O3A C38A 1.472(10) . ?
O4A C39A 1.474(8) . ?
C38A C40A 1.496(12) . ?
C38A C39A 1.538(10) . ?
C38A C41A 1.568(12) . ?
C39A C43A 1.500(13) . ?
C39A C42A 1.538(12) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
B3B O3B 1.307(12) . ?
B3B O4B 1.42(2) . ?
B3B C36 1.515(10) . ?
O3B C38B 1.461(10) . ?
O4B C39B 1.459(8) . ?
C38B C40B 1.482(13) . ?
C38B C39B 1.558(11) . ?
C38B C41B 1.573(11) . ?
C39B C43B 1.507(12) . ?
C39B C42B 1.540(11) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
B1 N1 1.540(4) . ?
B1 N2 1.556(4) . ?
N1 C1 1.360(4) . ?
N1 C4 1.399(3) . ?
N2 C9A 1.365(6) . ?
N2 C9B 1.375(13) . ?
N2 C6 1.392(4) . ?
C1 C2 1.431(4) . ?
C1 C10 1.456(4) . ?
C2 C3 1.372(4) . ?
C2 C24 1.497(5) . ?
C3 C4 1.406(5) . ?
C3 C26 1.501(4) . ?
C4 C5 1.373(5) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C7A 1.403(8) . ?
C6 C7B 1.465(14) . ?
C10 C11 1.333(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.467(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 C17 1.403(4) . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C24 C25 1.526(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C7A C8A 1.374(8) . ?
C7A C27A 1.498(7) . ?
C8A C9A 1.436(7) . ?
C8A C28A 1.516(7) . ?
C9A C30 1.471(7) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.504(8) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C7B C8B 1.401(14) . ?
C7B C27B 1.531(14) . ?
C8B C9B 1.439(13) . ?
C8B C28B 1.541(14) . ?
C9B C30 1.445(13) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.504(16) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 C31 1.309(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.462(5) . ?
C31 H31 0.9500 . ?
C32 C37 1.378(5) . ?
C32 C33 1.390(5) . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C37 H37 0.9500 . ?
C44A C45A 1.499(16) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A N3A 1.134(13) . ?
C44B C45B 1.520(18) . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B N3B 1.143(15) . ?

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
O1A B2A O2A 112.3(6) . . ?
O1A B2A C16 125.2(7) . . ?
O2A B2A C16 121.2(8) . . ?
B2A O1A C19A 109.9(5) . . ?
B2A O2A C18A 109.4(7) . . ?
O2A C18A C21A 106.1(7) . . ?
O2A C18A C19A 103.5(5) . . ?
C21A C18A C19A 115.2(6) . . ?
O2A C18A C20A 108.8(7) . . ?
C21A C18A C20A 109.0(6) . . ?
C19A C18A C20A 113.8(6) . . ?
O1A C19A C23A 107.3(5) . . ?
O1A C19A C22A 104.3(7) . . ?
C23A C19A C22A 111.1(8) . . ?
O1A C19A C18A 104.2(4) . . ?
C23A C19A C18A 113.2(6) . . ?
C22A C19A C18A 115.8(8) . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C23A H23A 109.5 . . ?
C19A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C19A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O1B B2B O2B 114.9(8) . . ?
O1B B2B C16 124.0(9) . . ?
O2B B2B C16 119.4(10) . . ?
B2B O1B C19B 106.5(7) . . ?
B2B O2B C18B 105.5(9) . . ?
O2B C18B C21B 106.0(9) . . ?
O2B C18B C20B 109.2(8) . . ?
C21B C18B C20B 113.5(9) . . ?
O2B C18B C19B 102.2(8) . . ?
C21B C18B C19B 113.8(8) . . ?
C20B C18B C19B 111.3(9) . . ?
O1B C19B C23B 106.4(7) . . ?
O1B C19B C22B 111.9(9) . . ?
C23B C19B C22B 114.8(11) . . ?
O1B C19B C18B 101.5(6) . . ?
C23B C19B C18B 112.7(8) . . ?
C22B C19B C18B 108.8(10) . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C23B H23D 109.5 . . ?
C19B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C19B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O3A B3A O4A 107.8(11) . . ?
O3A B3A C36 126.9(9) . . ?
O4A B3A C36 121.9(16) . . ?
B3A O3A C38A 108.1(8) . . ?
B3A O4A C39A 109.4(6) . . ?
O3A C38A C40A 107.4(8) . . ?
O3A C38A C39A 102.7(6) . . ?
C40A C38A C39A 113.9(8) . . ?
O3A C38A C41A 107.9(9) . . ?
C40A C38A C41A 111.9(8) . . ?
C39A C38A C41A 112.3(8) . . ?
O4A C39A C43A 108.9(10) . . ?
O4A C39A C38A 100.5(6) . . ?
C43A C39A C38A 116.8(11) . . ?
O4A C39A C42A 107.2(7) . . ?
C43A C39A C42A 108.2(11) . . ?
C38A C39A C42A 114.4(7) . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39A C43A H43A 109.5 . . ?
C39A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C39A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O3B B3B O4B 115.9(12) . . ?
O3B B3B C36 123.1(9) . . ?
O4B B3B C36 116.5(16) . . ?
B3B O3B C38B 105.3(8) . . ?
B3B O4B C39B 104.5(6) . . ?
O3B C38B C40B 106.0(8) . . ?
O3B C38B C39B 103.1(7) . . ?
C40B C38B C39B 115.0(8) . . ?
O3B C38B C41B 107.2(8) . . ?
C40B C38B C41B 113.2(9) . . ?
C39B C38B C41B 111.4(9) . . ?
O4B C39B C43B 108.2(9) . . ?
O4B C39B C42B 102.7(7) . . ?
C43B C39B C42B 107.9(10) . . ?
O4B C39B C38B 103.1(6) . . ?
C43B C39B C38B 116.9(10) . . ?
C42B C39B C38B 116.7(8) . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38B C41B H41D 109.5 . . ?
C38B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39B C42B H42D 109.5 . . ?
C39B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C39B C43B H43D 109.5 . . ?
C39B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C39B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
F1 B1 F2 108.3(2) . . ?
F1 B1 N1 110.8(3) . . ?
F2 B1 N1 110.6(3) . . ?
F1 B1 N2 110.2(3) . . ?
F2 B1 N2 109.1(2) . . ?
N1 B1 N2 107.8(2) . . ?
C1 N1 C4 107.0(3) . . ?
C1 N1 B1 128.8(2) . . ?
C4 N1 B1 124.2(3) . . ?
C9A N2 C6 107.4(3) . . ?
C9B N2 C6 109.9(6) . . ?
C9A N2 B1 128.2(3) . . ?
C9B N2 B1 124.9(6) . . ?
C6 N2 B1 124.1(3) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 C10 120.6(3) . . ?
C2 C1 C10 129.9(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 C24 123.7(3) . . ?
C1 C2 C24 129.5(3) . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 C26 127.5(3) . . ?
C4 C3 C26 124.6(3) . . ?
C5 C4 N1 120.4(3) . . ?
C5 C4 C3 130.8(3) . . ?
N1 C4 C3 108.8(3) . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 N2 120.2(3) . . ?
C5 C6 C7A 129.8(4) . . ?
N2 C6 C7A 110.0(4) . . ?
C5 C6 C7B 135.8(8) . . ?
N2 C6 C7B 102.6(7) . . ?
C11 C10 C1 124.3(3) . . ?
C11 C10 H10 117.9 . . ?
C1 C10 H10 117.9 . . ?
C10 C11 C12 127.8(3) . . ?
C10 C11 H11 116.1 . . ?
C12 C11 H11 116.1 . . ?
C13 C12 C17 117.9(2) . . ?
C13 C12 C11 118.4(2) . . ?
C17 C12 C11 123.7(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 118.3(2) . . ?
C17 C16 B2B 122.2(5) . . ?
C15 C16 B2B 118.8(5) . . ?
C17 C16 B2A 120.6(4) . . ?
C15 C16 B2A 120.9(4) . . ?
C16 C17 C12 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C2 C24 C25 113.1(3) . . ?
C2 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C2 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C8A C7A C6 106.3(5) . . ?
C8A C7A C27A 128.5(6) . . ?
C6 C7A C27A 125.1(6) . . ?
C7A C8A C9A 108.5(5) . . ?
C7A C8A C28A 124.9(6) . . ?
C9A C8A C28A 126.5(6) . . ?
N2 C9A C8A 107.8(5) . . ?
N2 C9A C30 118.4(5) . . ?
C8A C9A C30 133.5(5) . . ?
C7A C27A H27A 109.5 . . ?
C7A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C7A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A C8A 112.3(5) . . ?
C29A C28A H28A 109.1 . . ?
C8A C28A H28A 109.1 . . ?
C29A C28A H28B 109.1 . . ?
C8A C28A H28B 109.1 . . ?
H28A C28A H28B 107.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C8B C7B C6 113.6(11) . . ?
C8B C7B C27B 119.3(14) . . ?
C6 C7B C27B 126.8(15) . . ?
C7B C8B C9B 100.6(12) . . ?
C7B C8B C28B 128.6(13) . . ?
C9B C8B C28B 130.7(14) . . ?
N2 C9B C8B 111.9(10) . . ?
N2 C9B C30 119.5(10) . . ?
C8B C9B C30 122.9(12) . . ?
C7B C27B H27D 109.5 . . ?
C7B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C7B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29B C28B C8B 111.6(14) . . ?
C29B C28B H28C 109.3 . . ?
C8B C28B H28C 109.3 . . ?
C29B C28B H28D 109.3 . . ?
C8B C28B H28D 109.3 . . ?
H28C C28B H28D 108.0 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31 C30 C9B 129.2(6) . . ?
C31 C30 C9A 128.8(4) . . ?
C31 C30 H30 115.6 . . ?
C9A C30 H30 115.6 . . ?
C30 C31 C32 125.7(3) . . ?
C30 C31 H31 117.1 . . ?
C32 C31 H31 117.1 . . ?
C37 C32 C33 117.4(3) . . ?
C37 C32 C31 120.1(3) . . ?
C33 C32 C31 122.5(3) . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 117.0(3) . . ?
C37 C36 B3B 121.1(6) . . ?
C35 C36 B3B 121.7(7) . . ?
C37 C36 B3A 121.0(6) . . ?
C35 C36 B3A 121.7(6) . . ?
C32 C37 C36 123.7(3) . . ?
C32 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
C45A C44A H44A 109.5 . . ?
C45A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C45A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
N3A C45A C44A 166.3(13) . . ?
C45B C44B H44D 109.5 . . ?
C45B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C45B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
N3B C45B C44B 164.0(16) . . ?

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
O2A B2A O1A C19A -9.5(14) . . . . ?
C16 B2A O1A C19A -176.3(10) . . . . ?
O1A B2A O2A C18A 6.6(15) . . . . ?
C16 B2A O2A C18A 174.0(9) . . . . ?
B2A O2A C18A C21A -122.7(10) . . . . ?
B2A O2A C18A C19A -1.1(12) . . . . ?
B2A O2A C18A C20A 120.2(10) . . . . ?
B2A O1A C19A C23A -112.1(9) . . . . ?
B2A O1A C19A C22A 130.0(10) . . . . ?
B2A O1A C19A C18A 8.2(10) . . . . ?
O2A C18A C19A O1A -4.1(8) . . . . ?
C21A C18A C19A O1A 111.2(7) . . . . ?
C20A C18A C19A O1A -121.9(7) . . . . ?
O2A C18A C19A C23A 112.1(8) . . . . ?
C21A C18A C19A C23A -132.6(7) . . . . ?
C20A C18A C19A C23A -5.7(8) . . . . ?
O2A C18A C19A C22A -117.9(9) . . . . ?
C21A C18A C19A C22A -2.7(10) . . . . ?
C20A C18A C19A C22A 124.2(9) . . . . ?
O2B B2B O1B C19B 16.4(19) . . . . ?
C16 B2B O1B C19B -178.8(14) . . . . ?
O1B B2B O2B C18B 4(2) . . . . ?
C16 B2B O2B C18B -161.4(13) . . . . ?
B2B O2B C18B C21B 98.6(14) . . . . ?
B2B O2B C18B C20B -138.8(14) . . . . ?
B2B O2B C18B C19B -20.8(14) . . . . ?
B2B O1B C19B C23B 90.2(13) . . . . ?
B2B O1B C19B C22B -143.7(14) . . . . ?
B2B O1B C19B C18B -27.8(12) . . . . ?
O2B C18B C19B O1B 29.4(9) . . . . ?
C21B C18B C19B O1B -84.4(8) . . . . ?
C20B C18B C19B O1B 145.8(8) . . . . ?
O2B C18B C19B C23B -84.0(9) . . . . ?
C21B C18B C19B C23B 162.2(7) . . . . ?
C20B C18B C19B C23B 32.5(10) . . . . ?
O2B C18B C19B C22B 147.5(11) . . . . ?
C21B C18B C19B C22B 33.7(12) . . . . ?
C20B C18B C19B C22B -96.0(12) . . . . ?
O4A B3A O3A C38A -24(3) . . . . ?
C36 B3A O3A C38A 177(3) . . . . ?
O3A B3A O4A C39A 3(3) . . . . ?
C36 B3A O4A C39A 164(2) . . . . ?
B3A O3A C38A C40A -86(2) . . . . ?
B3A O3A C38A C39A 34(2) . . . . ?
B3A O3A C38A C41A 153(2) . . . . ?
B3A O4A C39A C43A 140(2) . . . . ?
B3A O4A C39A C38A 17(2) . . . . ?
B3A O4A C39A C42A -103(2) . . . . ?
O3A C38A C39A O4A -29.8(9) . . . . ?
C40A C38A C39A O4A 86.1(8) . . . . ?
C41A C38A C39A O4A -145.4(9) . . . . ?
O3A C38A C39A C43A -147.4(11) . . . . ?
C40A C38A C39A C43A -31.5(13) . . . . ?
C41A C38A C39A C43A 97.0(13) . . . . ?
O3A C38A C39A C42A 84.7(9) . . . . ?
C40A C38A C39A C42A -159.5(8) . . . . ?
C41A C38A C39A C42A -31.0(11) . . . . ?
O4B B3B O3B C38B 20(4) . . . . ?
C36 B3B O3B C38B 176(3) . . . . ?
O3B B3B O4B C39B -3(4) . . . . ?
C36 B3B O4B C39B -160(2) . . . . ?
B3B O3B C38B C40B 93(2) . . . . ?
B3B O3B C38B C39B -28(2) . . . . ?
B3B O3B C38B C41B -145(2) . . . . ?
B3B O4B C39B C43B -139(2) . . . . ?
B3B O4B C39B C42B 107(2) . . . . ?
B3B O4B C39B C38B -15(2) . . . . ?
O3B C38B C39B O4B 25.8(8) . . . . ?
C40B C38B C39B O4B -89.1(8) . . . . ?
C41B C38B C39B O4B 140.5(8) . . . . ?
O3B C38B C39B C43B 144.3(11) . . . . ?
C40B C38B C39B C43B 29.4(13) . . . . ?
C41B C38B C39B C43B -101.0(13) . . . . ?
O3B C38B C39B C42B -85.9(8) . . . . ?
C40B C38B C39B C42B 159.2(8) . . . . ?
C41B C38B C39B C42B 28.7(11) . . . . ?
F1 B1 N1 C1 53.6(4) . . . . ?
F2 B1 N1 C1 -66.4(4) . . . . ?
N2 B1 N1 C1 174.3(3) . . . . ?
F1 B1 N1 C4 -127.0(3) . . . . ?
F2 B1 N1 C4 112.9(3) . . . . ?
N2 B1 N1 C4 -6.3(4) . . . . ?
F1 B1 N2 C9A -58.3(6) . . . . ?
F2 B1 N2 C9A 60.4(6) . . . . ?
N1 B1 N2 C9A -179.4(5) . . . . ?
F1 B1 N2 C9B -39.5(11) . . . . ?
F2 B1 N2 C9B 79.2(11) . . . . ?
N1 B1 N2 C9B -160.6(11) . . . . ?
F1 B1 N2 C6 127.5(3) . . . . ?
F2 B1 N2 C6 -113.8(3) . . . . ?
N1 B1 N2 C6 6.4(4) . . . . ?
C4 N1 C1 C2 -0.7(3) . . . . ?
B1 N1 C1 C2 178.7(3) . . . . ?
C4 N1 C1 C10 -178.3(3) . . . . ?
B1 N1 C1 C10 1.1(5) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
C10 C1 C2 C3 178.0(3) . . . . ?
N1 C1 C2 C24 -177.5(3) . . . . ?
C10 C1 C2 C24 -0.2(5) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C24 C2 C3 C4 178.0(3) . . . . ?
C1 C2 C3 C26 179.9(3) . . . . ?
C24 C2 C3 C26 -1.7(5) . . . . ?
C1 N1 C4 C5 -177.2(3) . . . . ?
B1 N1 C4 C5 3.4(5) . . . . ?
C1 N1 C4 C3 0.5(3) . . . . ?
B1 N1 C4 C3 -179.0(3) . . . . ?
C2 C3 C4 C5 177.3(3) . . . . ?
C26 C3 C4 C5 -3.0(6) . . . . ?
C2 C3 C4 N1 -0.1(4) . . . . ?
C26 C3 C4 N1 179.7(3) . . . . ?
N1 C4 C5 C6 0.8(5) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C4 C5 C6 N2 -0.7(5) . . . . ?
C4 C5 C6 C7A -179.4(9) . . . . ?
C4 C5 C6 C7B 163(2) . . . . ?
C9A N2 C6 C5 -178.6(5) . . . . ?
C9B N2 C6 C5 165.3(10) . . . . ?
B1 N2 C6 C5 -3.4(5) . . . . ?
C9A N2 C6 C7A 0.3(8) . . . . ?
B1 N2 C6 C7A 175.5(7) . . . . ?
C9B N2 C6 C7B -3.2(16) . . . . ?
B1 N2 C6 C7B -171.9(15) . . . . ?
N1 C1 C10 C11 -159.7(3) . . . . ?
C2 C1 C10 C11 23.3(5) . . . . ?
C1 C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 167.3(3) . . . . ?
C10 C11 C12 C17 -13.3(5) . . . . ?
C17 C12 C13 C14 1.2(4) . . . . ?
C11 C12 C13 C14 -179.3(3) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C14 C15 C16 B2B 169.6(10) . . . . ?
C14 C15 C16 B2A -174.7(7) . . . . ?
O1B B2B C16 C17 161.5(13) . . . . ?
O2B B2B C16 C17 -34(2) . . . . ?
O1B B2B C16 C15 -8(2) . . . . ?
O2B B2B C16 C15 155.8(12) . . . . ?
O1A B2A C16 C17 -167.1(9) . . . . ?
O2A B2A C16 C17 27.2(15) . . . . ?
O1A B2A C16 C15 6.8(16) . . . . ?
O2A B2A C16 C15 -158.9(9) . . . . ?
C15 C16 C17 C12 0.5(4) . . . . ?
B2B C16 C17 C12 -169.4(10) . . . . ?
B2A C16 C17 C12 174.6(7) . . . . ?
C13 C12 C17 C16 -0.8(4) . . . . ?
C11 C12 C17 C16 179.8(3) . . . . ?
C3 C2 C24 C25 78.8(4) . . . . ?
C1 C2 C24 C25 -103.3(4) . . . . ?
C5 C6 C7A C8A 179.7(5) . . . . ?
N2 C6 C7A C8A 0.9(11) . . . . ?
C5 C6 C7A C27A -4.4(18) . . . . ?
N2 C6 C7A C27A 176.8(10) . . . . ?
C6 C7A C8A C9A -1.8(11) . . . . ?
C27A C7A C8A C9A -177.4(12) . . . . ?
C6 C7A C8A C28A 177.8(7) . . . . ?
C27A C7A C8A C28A 2.1(18) . . . . ?
C6 N2 C9A C8A -1.4(6) . . . . ?
B1 N2 C9A C8A -176.4(4) . . . . ?
C6 N2 C9A C30 -175.4(5) . . . . ?
B1 N2 C9A C30 9.6(9) . . . . ?
C7A C8A C9A N2 2.0(9) . . . . ?
C28A C8A C9A N2 -177.6(7) . . . . ?
C7A C8A C9A C30 174.7(9) . . . . ?
C28A C8A C9A C30 -4.8(11) . . . . ?
C7A C8A C28A C29A -89.2(11) . . . . ?
C9A C8A C28A C29A 90.3(9) . . . . ?
C5 C6 C7B C8B -170.6(11) . . . . ?
N2 C6 C7B C8B -5(2) . . . . ?
C5 C6 C7B C27B 16(4) . . . . ?
N2 C6 C7B C27B -178(3) . . . . ?
C6 C7B C8B C9B 10(3) . . . . ?
C27B C7B C8B C9B -176(2) . . . . ?
C6 C7B C8B C28B -172.5(19) . . . . ?
C27B C7B C8B C28B 2(4) . . . . ?
C6 N2 C9B C8B 10.2(16) . . . . ?
B1 N2 C9B C8B 178.7(10) . . . . ?
C6 N2 C9B C30 164.4(12) . . . . ?
B1 N2 C9B C30 -27(2) . . . . ?
C7B C8B C9B N2 -12(2) . . . . ?
C28B C8B C9B N2 170.6(18) . . . . ?
C7B C8B C9B C30 -165.4(19) . . . . ?
C28B C8B C9B C30 17(3) . . . . ?
C7B C8B C28B C29B -111(3) . . . . ?
C9B C8B C28B C29B 66(3) . . . . ?
N2 C9B C30 C31 -171.9(9) . . . . ?
C8B C9B C30 C31 -21(2) . . . . ?
N2 C9A C30 C31 173.9(5) . . . . ?
C8A C9A C30 C31 1.8(10) . . . . ?
C9B C30 C31 C32 -166.8(12) . . . . ?
C9A C30 C31 C32 174.5(5) . . . . ?
C30 C31 C32 C37 -158.8(4) . . . . ?
C30 C31 C32 C33 20.3(6) . . . . ?
C37 C32 C33 C34 1.9(5) . . . . ?
C31 C32 C33 C34 -177.3(4) . . . . ?
C32 C33 C34 C35 -1.0(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C34 C35 C36 B3B 176(2) . . . . ?
C34 C35 C36 B3A -174(2) . . . . ?
O3B B3B C36 C37 -176(3) . . . . ?
O4B B3B C36 C37 -21(4) . . . . ?
O3B B3B C36 C35 8(5) . . . . ?
O4B B3B C36 C35 163.3(17) . . . . ?
O3A B3A C36 C37 -162(3) . . . . ?
O4A B3A C36 C37 41(4) . . . . ?
O3A B3A C36 C35 11(5) . . . . ?
O4A B3A C36 C35 -145(2) . . . . ?
C33 C32 C37 C36 -1.9(6) . . . . ?
C31 C32 C37 C36 177.2(3) . . . . ?
C35 C36 C37 C32 1.0(6) . . . . ?
B3B C36 C37 C32 -175(2) . . . . ?
B3A C36 C37 C32 175(2) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Compound3_AT009_AA3
_database_code_depnum_ccdc_archive 'CCDC 2328989'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;

#============================================================================== 


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H53 B3 F2 N2 O4'
_chemical_formula_sum            'C43 H53 B3 F2 N2 O4'
_chemical_formula_weight         732.30

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   29.0246(8)
_cell_length_b                   11.7719(3)
_cell_length_c                   24.1756(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8260.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.3817
_cell_measurement_theta_max      26.3761

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             3120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.017
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            98626
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.867
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             15965
_reflns_number_gt                11816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.882
_reflns_Friedel_fraction_full    0.895

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0708P)²+5.7833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15965
_refine_ls_number_parameters     1321
_refine_ls_number_restraints     2131
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.1742
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.056
_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
F1 F 0.52765(10) 0.0620(2) 0.45160(13) 0.0303(7) Uani 1 1 d . . . . .
F2 F 0.56663(10) -0.0723(2) 0.49905(14) 0.0309(7) Uani 1 1 d . . . . .
F3 F 0.46353(11) 0.4391(2) 0.59618(15) 0.0380(8) Uani 1 1 d . . . . .
F4 F 0.42241(10) 0.5655(3) 0.54622(16) 0.0391(8) Uani 1 1 d . . . . .
N1 N 0.50184(14) -0.1319(4) 0.4430(2) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.49000(14) -0.0231(3) 0.53052(19) 0.0264(10) Uani 1 1 d . . . . .
N3 N 0.49997(15) 0.5247(3) 0.5163(2) 0.0285(10) Uani 1 1 d . . . . .
N4 N 0.48519(14) 0.6362(4) 0.6018(2) 0.0290(10) Uani 1 1 d . . . . .
B1 B 0.5230(2) -0.0392(5) 0.4806(3) 0.0269(13) Uani 1 1 d . . . . .
B4 B 0.4663(2) 0.5383(5) 0.5655(3) 0.0293(14) Uani 1 1 d . . . . .
B2A B 0.7314(3) 0.1016(7) 0.2226(4) 0.040(2) Uani 0.854(6) 1 d D U P A 1
O1A O 0.77151(19) 0.0507(4) 0.2041(2) 0.0397(14) Uani 0.854(6) 1 d D U P A 1
O2A O 0.7323(2) 0.2152(4) 0.2191(3) 0.0533(16) Uani 0.854(6) 1 d . U P A 1
C18A C 0.7720(3) 0.2459(7) 0.1851(4) 0.057(2) Uani 0.854(6) 1 d D U P A 1
C19A C 0.8042(3) 0.1428(6) 0.1933(4) 0.0512(19) Uani 0.854(6) 1 d D U P A 1
C20A C 0.7536(4) 0.2621(8) 0.1273(4) 0.073(3) Uani 0.854(6) 1 d D U P A 1
H20A H 0.733760 0.329553 0.126314 0.110 Uiso 0.854(6) 1 calc R U P A 1
H20B H 0.735609 0.195178 0.116532 0.110 Uiso 0.854(6) 1 calc R U P A 1
H20C H 0.779282 0.272210 0.101506 0.110 Uiso 0.854(6) 1 calc R U P A 1
C21A C 0.7909(4) 0.3564(7) 0.2064(5) 0.077(3) Uani 0.854(6) 1 d D U P A 1
H21A H 0.793597 0.352725 0.246771 0.116 Uiso 0.854(6) 1 calc R U P A 1
H21B H 0.770023 0.418372 0.196183 0.116 Uiso 0.854(6) 1 calc R U P A 1
H21C H 0.821320 0.370071 0.190177 0.116 Uiso 0.854(6) 1 calc R U P A 1
C22A C 0.8350(3) 0.1509(8) 0.2443(5) 0.065(3) Uani 0.854(6) 1 d D U P A 1
H22A H 0.852827 0.080650 0.248181 0.097 Uiso 0.854(6) 1 calc R U P A 1
H22B H 0.815881 0.161918 0.277311 0.097 Uiso 0.854(6) 1 calc R U P A 1
H22C H 0.856105 0.215377 0.240266 0.097 Uiso 0.854(6) 1 calc R U P A 1
C23A C 0.8321(3) 0.1091(7) 0.1427(4) 0.062(3) Uani 0.854(6) 1 d D U P A 1
H23A H 0.811988 0.070481 0.116055 0.093 Uiso 0.854(6) 1 calc R U P A 1
H23B H 0.857016 0.057810 0.153757 0.093 Uiso 0.854(6) 1 calc R U P A 1
H23C H 0.845188 0.177262 0.125524 0.093 Uiso 0.854(6) 1 calc R U P A 1
B2B B 0.7435(10) 0.086(4) 0.242(3) 0.045(7) Uani 0.146(6) 1 d D U P A 2
O1B O 0.7875(11) 0.050(3) 0.2261(16) 0.053(6) Uani 0.146(6) 1 d D U P A 2
O2B O 0.7594(14) 0.202(3) 0.2597(19) 0.072(6) Uani 0.146(6) 1 d . U P A 2
C18B C 0.7981(13) 0.245(3) 0.2293(17) 0.064(4) Uani 0.146(6) 1 d D U P A 2
C19B C 0.8238(12) 0.132(3) 0.2222(18) 0.061(4) Uani 0.146(6) 1 d D U P A 2
C20B C 0.790(2) 0.309(4) 0.176(2) 0.075(7) Uani 0.146(6) 1 d D U P A 2
H20D H 0.756592 0.318972 0.170185 0.113 Uiso 0.146(6) 1 calc R U P A 2
H20E H 0.802484 0.264645 0.144760 0.113 Uiso 0.146(6) 1 calc R U P A 2
H20F H 0.804895 0.382873 0.177308 0.113 Uiso 0.146(6) 1 calc R U P A 2
C21B C 0.8245(18) 0.330(4) 0.265(2) 0.077(9) Uani 0.146(6) 1 d D U P A 2
H21D H 0.821344 0.308152 0.304346 0.115 Uiso 0.146(6) 1 calc R U P A 2
H21E H 0.811992 0.406084 0.259828 0.115 Uiso 0.146(6) 1 calc R U P A 2
H21F H 0.857161 0.328747 0.255027 0.115 Uiso 0.146(6) 1 calc R U P A 2
C22B C 0.8566(16) 0.101(5) 0.270(2) 0.076(9) Uani 0.146(6) 1 d D U P A 2
H22D H 0.861839 0.018533 0.269536 0.115 Uiso 0.146(6) 1 calc R U P A 2
H22E H 0.842873 0.123441 0.304947 0.115 Uiso 0.146(6) 1 calc R U P A 2
H22F H 0.886024 0.140274 0.264564 0.115 Uiso 0.146(6) 1 calc R U P A 2
C23B C 0.8502(18) 0.130(5) 0.168(2) 0.066(7) Uani 0.146(6) 1 d D U P A 2
H23D H 0.834654 0.178060 0.140867 0.099 Uiso 0.146(6) 1 calc R U P A 2
H23E H 0.851565 0.051585 0.154172 0.099 Uiso 0.146(6) 1 calc R U P A 2
H23F H 0.881599 0.157934 0.174174 0.099 Uiso 0.146(6) 1 calc R U P A 2
B3A B 0.6739(2) 0.5808(6) 0.5701(4) 0.0341(16) Uani 0.938(5) 1 d D U P B 1
O3A O 0.70335(15) 0.5709(4) 0.5266(2) 0.0456(12) Uani 0.938(5) 1 d D U P B 1
O4A O 0.67892(15) 0.6776(3) 0.5995(2) 0.0385(11) Uani 0.938(5) 1 d D U P B 1
C38A C 0.7106(2) 0.7507(5) 0.5685(3) 0.0375(14) Uani 0.938(5) 1 d D U P B 1
C39A C 0.7366(2) 0.6637(5) 0.5302(3) 0.0447(16) Uani 0.938(5) 1 d D U P B 1
C40A C 0.6816(2) 0.8326(6) 0.5369(3) 0.0488(18) Uani 0.938(5) 1 d D U P B 1
H40A H 0.662115 0.875435 0.562594 0.073 Uiso 0.938(5) 1 calc R U P B 1
H40B H 0.662120 0.790992 0.510717 0.073 Uiso 0.938(5) 1 calc R U P B 1
H40C H 0.701539 0.885283 0.516565 0.073 Uiso 0.938(5) 1 calc R U P B 1
C41A C 0.7412(3) 0.8137(6) 0.6091(3) 0.0527(19) Uani 0.938(5) 1 d D U P B 1
H41A H 0.762213 0.759891 0.626961 0.079 Uiso 0.938(5) 1 calc R U P B 1
H41B H 0.722029 0.850548 0.637247 0.079 Uiso 0.938(5) 1 calc R U P B 1
H41C H 0.759086 0.871418 0.589296 0.079 Uiso 0.938(5) 1 calc R U P B 1
C42A C 0.7794(3) 0.6152(7) 0.5563(4) 0.069(2) Uani 0.938(5) 1 d D U P B 1
H42A H 0.791757 0.554629 0.532772 0.103 Uiso 0.938(5) 1 calc R U P B 1
H42B H 0.771794 0.584074 0.592789 0.103 Uiso 0.938(5) 1 calc R U P B 1
H42C H 0.802521 0.675279 0.560404 0.103 Uiso 0.938(5) 1 calc R U P B 1
C43A C 0.7457(3) 0.7051(7) 0.4719(4) 0.060(2) Uani 0.938(5) 1 d D U P B 1
H43A H 0.716740 0.730734 0.455214 0.091 Uiso 0.938(5) 1 calc R U P B 1
H43B H 0.758645 0.643074 0.449831 0.091 Uiso 0.938(5) 1 calc R U P B 1
H43C H 0.767590 0.768476 0.473026 0.091 Uiso 0.938(5) 1 calc R U P B 1
B3B B 0.6768(16) 0.574(6) 0.600(4) 0.034(7) Uani 0.062(5) 1 d D U P B 2
O3B O 0.7203(16) 0.555(3) 0.578(3) 0.041(5) Uani 0.062(5) 1 d D U P B 2
O4B O 0.6781(16) 0.668(4) 0.632(3) 0.042(6) Uani 0.062(5) 1 d D U P B 2
C38B C 0.7221(16) 0.726(4) 0.623(2) 0.045(5) Uani 0.062(5) 1 d D U P B 2
C39B C 0.7408(16) 0.666(4) 0.569(2) 0.046(4) Uani 0.062(5) 1 d D U P B 2
C40B C 0.716(3) 0.850(4) 0.614(4) 0.048(8) Uani 0.062(5) 1 d D U P B 2
H40D H 0.682645 0.867351 0.611265 0.073 Uiso 0.062(5) 1 calc R U P B 2
H40E H 0.730924 0.872557 0.579393 0.073 Uiso 0.062(5) 1 calc R U P B 2
H40F H 0.729056 0.892532 0.644832 0.073 Uiso 0.062(5) 1 calc R U P B 2
C41B C 0.753(3) 0.708(7) 0.674(3) 0.054(12) Uani 0.062(5) 1 d D U P B 2
H41D H 0.760987 0.627809 0.676426 0.081 Uiso 0.062(5) 1 calc R U P B 2
H41E H 0.735945 0.731495 0.706906 0.081 Uiso 0.062(5) 1 calc R U P B 2
H41F H 0.780635 0.754083 0.669728 0.081 Uiso 0.062(5) 1 calc R U P B 2
C42B C 0.7927(16) 0.660(7) 0.570(4) 0.050(8) Uani 0.062(5) 1 d D U P B 2
H42D H 0.804946 0.669440 0.532664 0.075 Uiso 0.062(5) 1 calc R U P B 2
H42E H 0.802209 0.585552 0.584650 0.075 Uiso 0.062(5) 1 calc R U P B 2
H42F H 0.804720 0.719956 0.594120 0.075 Uiso 0.062(5) 1 calc R U P B 2
C43B C 0.723(3) 0.715(7) 0.515(3) 0.050(7) Uani 0.062(5) 1 d D U P B 2
H43D H 0.692817 0.750453 0.521521 0.076 Uiso 0.062(5) 1 calc R U P B 2
H43E H 0.719595 0.654005 0.487715 0.076 Uiso 0.062(5) 1 calc R U P B 2
H43F H 0.744555 0.772023 0.501190 0.076 Uiso 0.062(5) 1 calc R U P B 2
B5A B 0.3095(3) -0.0641(7) 0.4470(4) 0.0329(18) Uani 0.828(5) 1 d D U P C 1
O5A O 0.3087(2) -0.1564(5) 0.4123(3) 0.0524(18) Uani 0.828(5) 1 d D U P C 1
O6A O 0.26883(16) -0.0447(4) 0.4735(2) 0.0368(12) Uani 0.828(5) 1 d D U P C 1
C61A C 0.2334(3) -0.1144(7) 0.4455(3) 0.0485(18) Uani 0.828(5) 1 d D U P C 1
C62A C 0.2648(3) -0.2130(8) 0.4217(5) 0.063(2) Uani 0.828(5) 1 d D U P C 1
C63A C 0.1975(3) -0.1505(7) 0.4851(3) 0.046(2) Uani 0.828(5) 1 d D U P C 1
H63A H 0.177215 -0.086109 0.493315 0.068 Uiso 0.828(5) 1 calc R U P C 1
H63B H 0.212096 -0.176835 0.519328 0.068 Uiso 0.828(5) 1 calc R U P C 1
H63C H 0.179402 -0.212362 0.468910 0.068 Uiso 0.828(5) 1 calc R U P C 1
C64A C 0.2126(3) -0.0390(9) 0.4005(4) 0.073(3) Uani 0.828(5) 1 d D U P C 1
H64A H 0.226719 0.036507 0.402101 0.109 Uiso 0.828(5) 1 calc R U P C 1
H64B H 0.179286 -0.032221 0.406461 0.109 Uiso 0.828(5) 1 calc R U P C 1
H64C H 0.218353 -0.072989 0.364176 0.109 Uiso 0.828(5) 1 calc R U P C 1
C65A C 0.2465(4) -0.2565(12) 0.3663(5) 0.105(4) Uani 0.828(5) 1 d D U P C 1
H65A H 0.263530 -0.325025 0.355535 0.157 Uiso 0.828(5) 1 calc R U P C 1
H65B H 0.250692 -0.197840 0.337957 0.157 Uiso 0.828(5) 1 calc R U P C 1
H65C H 0.213712 -0.274640 0.369775 0.157 Uiso 0.828(5) 1 calc R U P C 1
C66A C 0.2725(4) -0.3073(9) 0.4620(6) 0.089(3) Uani 0.828(5) 1 d D U P C 1
H66A H 0.289782 -0.278607 0.493851 0.134 Uiso 0.828(5) 1 calc R U P C 1
H66B H 0.289994 -0.368155 0.444046 0.134 Uiso 0.828(5) 1 calc R U P C 1
H66C H 0.242675 -0.336916 0.474429 0.134 Uiso 0.828(5) 1 calc R U P C 1
B5B B 0.3200(14) -0.086(3) 0.4682(17) 0.046(6) Uani 0.172(5) 1 d D U P C 2
O5B O 0.3216(10) -0.186(2) 0.4396(14) 0.062(6) Uani 0.172(5) 1 d D U P C 2
O6B O 0.2913(10) -0.086(2) 0.5127(12) 0.066(5) Uani 0.172(5) 1 d D U P C 2
C61B C 0.2665(11) -0.199(3) 0.5064(14) 0.083(6) Uani 0.172(5) 1 d D U P C 2
C62B C 0.2745(12) -0.230(3) 0.4437(14) 0.074(4) Uani 0.172(5) 1 d D U P C 2
C63B C 0.2918(16) -0.283(3) 0.541(2) 0.092(10) Uani 0.172(5) 1 d D U P C 2
H63D H 0.270742 -0.315896 0.568360 0.139 Uiso 0.172(5) 1 calc R U P C 2
H63E H 0.317323 -0.245282 0.559859 0.139 Uiso 0.172(5) 1 calc R U P C 2
H63F H 0.303881 -0.343877 0.517238 0.139 Uiso 0.172(5) 1 calc R U P C 2
C64B C 0.2215(13) -0.169(4) 0.532(2) 0.086(9) Uani 0.172(5) 1 d D U P C 2
H64D H 0.224104 -0.175136 0.572666 0.130 Uiso 0.172(5) 1 calc R U P C 2
H64E H 0.197633 -0.221933 0.519254 0.130 Uiso 0.172(5) 1 calc R U P C 2
H64F H 0.213077 -0.091566 0.522161 0.130 Uiso 0.172(5) 1 calc R U P C 2
C65B C 0.2443(16) -0.174(4) 0.399(2) 0.085(6) Uani 0.172(5) 1 d D U P C 2
H65D H 0.238087 -0.229688 0.369170 0.127 Uiso 0.172(5) 1 calc R U P C 2
H65E H 0.260578 -0.108846 0.382969 0.127 Uiso 0.172(5) 1 calc R U P C 2
H65F H 0.215148 -0.149288 0.414895 0.127 Uiso 0.172(5) 1 calc R U P C 2
C66B C 0.2810(17) -0.353(3) 0.427(2) 0.083(7) Uani 0.172(5) 1 d D U P C 2
H66D H 0.280224 -0.400929 0.460640 0.124 Uiso 0.172(5) 1 calc R U P C 2
H66E H 0.310726 -0.362287 0.408806 0.124 Uiso 0.172(5) 1 calc R U P C 2
H66F H 0.256141 -0.376124 0.402330 0.124 Uiso 0.172(5) 1 calc R U P C 2
B6A B 0.2415(2) 0.3803(6) 0.7866(3) 0.0299(17) Uani 0.924(5) 1 d D U P D 1
O7A O 0.22520(13) 0.2922(4) 0.75685(18) 0.0359(11) Uani 0.924(5) 1 d D U P D 1
O8A O 0.21257(15) 0.4176(4) 0.8271(2) 0.0419(12) Uani 0.924(5) 1 d D U P D 1
C81A C 0.1681(2) 0.3592(6) 0.8171(3) 0.0395(15) Uani 0.924(5) 1 d D U P D 1
C82A C 0.1835(2) 0.2520(6) 0.7864(3) 0.0405(15) Uani 0.924(5) 1 d D U P D 1
C83A C 0.1453(3) 0.3391(7) 0.8735(4) 0.054(2) Uani 0.924(5) 1 d D U P D 1
H83A H 0.144586 0.410449 0.894370 0.082 Uiso 0.924(5) 1 calc R U P D 1
H83B H 0.162975 0.282288 0.894240 0.082 Uiso 0.924(5) 1 calc R U P D 1
H83C H 0.113755 0.311568 0.868036 0.082 Uiso 0.924(5) 1 calc R U P D 1
C84A C 0.1392(2) 0.4382(7) 0.7813(4) 0.057(2) Uani 0.924(5) 1 d D U P D 1
H84A H 0.153580 0.445670 0.744818 0.085 Uiso 0.924(5) 1 calc R U P D 1
H84B H 0.137376 0.513043 0.798923 0.085 Uiso 0.924(5) 1 calc R U P D 1
H84C H 0.108172 0.406696 0.777219 0.085 Uiso 0.924(5) 1 calc R U P D 1
C85A C 0.1517(2) 0.2063(7) 0.7436(3) 0.0531(19) Uani 0.924(5) 1 d D U P D 1
H85A H 0.164752 0.136550 0.727969 0.080 Uiso 0.924(5) 1 calc R U P D 1
H85B H 0.147686 0.262707 0.714238 0.080 Uiso 0.924(5) 1 calc R U P D 1
H85C H 0.121814 0.189441 0.760545 0.080 Uiso 0.924(5) 1 calc R U P D 1
C86A C 0.1997(2) 0.1567(6) 0.8256(4) 0.0504(19) Uani 0.924(5) 1 d D U P D 1
H86A H 0.220346 0.188552 0.853663 0.076 Uiso 0.924(5) 1 calc R U P D 1
H86B H 0.216160 0.098637 0.804269 0.076 Uiso 0.924(5) 1 calc R U P D 1
H86C H 0.172922 0.122297 0.843696 0.076 Uiso 0.924(5) 1 calc R U P D 1
B6B B 0.2375(11) 0.412(7) 0.792(2) 0.035(6) Uani 0.076(5) 1 d D U P D 2
O7B O 0.2085(16) 0.381(4) 0.7509(17) 0.044(5) Uani 0.076(5) 1 d D U P D 2
O8B O 0.2294(15) 0.361(4) 0.8412(18) 0.042(6) Uani 0.076(5) 1 d D U P D 2
C81B C 0.1843(15) 0.301(4) 0.8347(17) 0.045(4) Uani 0.076(5) 1 d D U P D 2
C82B C 0.1813(15) 0.284(4) 0.7723(17) 0.046(4) Uani 0.076(5) 1 d D U P D 2
C83B C 0.191(3) 0.197(5) 0.872(3) 0.053(9) Uani 0.076(5) 1 d D U P D 2
H83D H 0.182463 0.216691 0.909821 0.080 Uiso 0.076(5) 1 calc R U P D 2
H83E H 0.223567 0.174364 0.870809 0.080 Uiso 0.076(5) 1 calc R U P D 2
H83F H 0.171805 0.134921 0.858510 0.080 Uiso 0.076(5) 1 calc R U P D 2
C84B C 0.147(2) 0.379(6) 0.857(3) 0.051(7) Uani 0.076(5) 1 d D U P D 2
H84D H 0.138359 0.435127 0.829202 0.076 Uiso 0.076(5) 1 calc R U P D 2
H84E H 0.158599 0.418909 0.890268 0.076 Uiso 0.076(5) 1 calc R U P D 2
H84F H 0.119816 0.334247 0.867586 0.076 Uiso 0.076(5) 1 calc R U P D 2
C85B C 0.1391(17) 0.303(7) 0.739(3) 0.052(7) Uani 0.076(5) 1 d D U P D 2
H85D H 0.146510 0.295283 0.699527 0.078 Uiso 0.076(5) 1 calc R U P D 2
H85E H 0.127486 0.380242 0.745883 0.078 Uiso 0.076(5) 1 calc R U P D 2
H85F H 0.115583 0.247676 0.749185 0.078 Uiso 0.076(5) 1 calc R U P D 2
C86B C 0.211(2) 0.181(5) 0.752(3) 0.051(7) Uani 0.076(5) 1 d D U P D 2
H86D H 0.238289 0.209532 0.732795 0.077 Uiso 0.076(5) 1 calc R U P D 2
H86E H 0.192399 0.135491 0.725954 0.077 Uiso 0.076(5) 1 calc R U P D 2
H86F H 0.219839 0.134535 0.783369 0.077 Uiso 0.076(5) 1 calc R U P D 2
C1 C 0.5170(2) -0.1660(5) 0.3923(3) 0.0383(14) Uani 1 1 d . . . . .
C2 C 0.4882(2) -0.2572(6) 0.3743(3) 0.0528(18) Uani 1 1 d D . . . .
C3 C 0.4557(2) -0.2750(5) 0.4138(3) 0.0398(14) Uani 1 1 d . . . . .
C4 C 0.46370(18) -0.1983(4) 0.4569(3) 0.0304(12) Uani 1 1 d . . . . .
C5 C 0.43993(18) -0.1767(4) 0.5050(3) 0.0292(12) Uani 1 1 d . . . . .
H5 H 0.414333 -0.223525 0.513938 0.035 Uiso 1 1 calc R U . . .
C6 C 0.45144(17) -0.0908(4) 0.5407(2) 0.0270(11) Uani 1 1 d . . . . .
C7 C 0.43007(18) -0.0527(4) 0.5895(2) 0.0295(12) Uani 1 1 d . . . . .
C8 C 0.45452(19) 0.0394(4) 0.6089(2) 0.0290(12) Uani 1 1 d . . . . .
C9 C 0.49199(17) 0.0556(4) 0.5717(2) 0.0245(11) Uani 1 1 d . . . . .
C10 C 0.5551(2) -0.1103(6) 0.3663(3) 0.0436(15) Uani 1 1 d . . . . .
H10 H 0.562736 -0.037405 0.380412 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5813(2) -0.1480(6) 0.3246(3) 0.0410(15) Uani 1 1 d . . . . .
H11 H 0.575110 -0.222112 0.311004 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6186(2) -0.0849(5) 0.2984(3) 0.0374(14) Uani 1 1 d . . . . .
C13 C 0.65512(19) -0.1420(5) 0.2741(3) 0.0382(14) Uani 1 1 d . . . . .
H13 H 0.655332 -0.222695 0.273645 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6907(2) -0.0836(5) 0.2508(3) 0.0386(13) Uani 1 1 d . . . . .
H14 H 0.715610 -0.124910 0.235138 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6918(2) 0.0334(6) 0.2493(3) 0.0428(15) Uani 1 1 d D . . . .
C16 C 0.6539(2) 0.0912(5) 0.2704(3) 0.0463(16) Uani 1 1 d . . . . .
H16 H 0.652526 0.171568 0.267539 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6182(2) 0.0329(5) 0.2957(3) 0.0439(15) Uani 1 1 d . . . . .
H17 H 0.593204 0.073901 0.311254 0.053 Uiso 1 1 calc R U . . .
C24A C 0.4955(5) -0.3335(11) 0.3251(5) 0.052(3) Uani 0.631(14) 1 d D U P E 1
H24A H 0.477810 -0.404936 0.329299 0.063 Uiso 0.631(14) 1 calc R U P E 1
H24B H 0.528537 -0.352401 0.320769 0.063 Uiso 0.631(14) 1 calc R U P E 1
C25A C 0.4781(5) -0.2654(12) 0.2756(5) 0.070(4) Uani 0.631(14) 1 d D U P E 1
H25A H 0.495034 -0.193556 0.273249 0.105 Uiso 0.631(14) 1 calc R U P E 1
H25B H 0.445168 -0.249809 0.280132 0.105 Uiso 0.631(14) 1 calc R U P E 1
H25C H 0.482991 -0.309243 0.241632 0.105 Uiso 0.631(14) 1 calc R U P E 1
C24B C 0.4839(7) -0.2833(16) 0.3105(8) 0.042(4) Uani 0.369(14) 1 d D U P E 2
H24C H 0.451024 -0.288986 0.299874 0.050 Uiso 0.369(14) 1 calc R U P E 2
H24D H 0.498140 -0.221268 0.288706 0.050 Uiso 0.369(14) 1 calc R U P E 2
C25B C 0.5086(7) -0.3960(15) 0.2985(9) 0.061(5) Uani 0.369(14) 1 d D U P E 2
H25D H 0.490473 -0.458960 0.313715 0.091 Uiso 0.369(14) 1 calc R U P E 2
H25E H 0.539121 -0.395123 0.315834 0.091 Uiso 0.369(14) 1 calc R U P E 2
H25F H 0.511914 -0.405805 0.258493 0.091 Uiso 0.369(14) 1 calc R U P E 2
C26 C 0.4159(2) -0.3581(6) 0.4109(3) 0.0541(19) Uani 1 1 d . . . . .
H26A H 0.426203 -0.428270 0.392975 0.081 Uiso 1 1 calc R U . . .
H26B H 0.390702 -0.324501 0.389478 0.081 Uiso 1 1 calc R U . . .
H26C H 0.405123 -0.375183 0.448412 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3865(2) -0.1024(6) 0.6141(3) 0.0425(16) Uani 1 1 d . . . . .
H27A H 0.360369 -0.052917 0.605455 0.064 Uiso 1 1 calc R U . . .
H27B H 0.389953 -0.108626 0.654287 0.064 Uiso 1 1 calc R U . . .
H27C H 0.381120 -0.178022 0.598361 0.064 Uiso 1 1 calc R U . . .
C28 C 0.4438(2) 0.1048(5) 0.6599(3) 0.0374(14) Uani 1 1 d . . . . .
H28A H 0.472986 0.131726 0.676459 0.045 Uiso 1 1 calc R U . . .
H28B H 0.428837 0.053400 0.686876 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4121(2) 0.2078(5) 0.6498(3) 0.0466(17) Uani 1 1 d . . . . .
H29A H 0.381230 0.181175 0.639648 0.070 Uiso 1 1 calc R U . . .
H29B H 0.424673 0.254325 0.619829 0.070 Uiso 1 1 calc R U . . .
H29C H 0.410162 0.253369 0.683689 0.070 Uiso 1 1 calc R U . . .
C30 C 0.52865(18) 0.1391(4) 0.5710(2) 0.0270(12) Uani 1 1 d . . . . .
H30 H 0.553602 0.123734 0.546665 0.032 Uiso 1 1 calc R U . . .
C31 C 0.53169(18) 0.2343(4) 0.6001(2) 0.0278(12) Uani 1 1 d . . . . .
H31 H 0.508139 0.249389 0.626365 0.033 Uiso 1 1 calc R U . . .
C32 C 0.56880(17) 0.3178(4) 0.5946(2) 0.0259(11) Uani 1 1 d . . . . .
C33 C 0.60226(19) 0.3108(5) 0.5535(2) 0.0318(13) Uani 1 1 d . . . . .
H33 H 0.602184 0.247996 0.528806 0.038 Uiso 1 1 calc R U . . .
C34 C 0.63551(19) 0.3936(5) 0.5481(3) 0.0339(13) Uani 1 1 d . . . . .
H34 H 0.657907 0.386172 0.519658 0.041 Uiso 1 1 calc R U . . .
C35 C 0.63741(18) 0.4876(4) 0.5828(2) 0.0306(12) Uani 1 1 d D . . . .
C36 C 0.60406(19) 0.4947(5) 0.6239(3) 0.0320(13) Uani 1 1 d . . . . .
H36 H 0.604295 0.558075 0.648216 0.038 Uiso 1 1 calc R U . . .
C37 C 0.57019(19) 0.4114(5) 0.6305(3) 0.0320(13) Uani 1 1 d . . . . .
H37 H 0.548121 0.418112 0.659379 0.038 Uiso 1 1 calc R U . . .
C44 C 0.49871(19) 0.4437(4) 0.4767(3) 0.0312(12) Uani 1 1 d . . . . .
C45 C 0.53585(19) 0.4618(4) 0.4388(2) 0.0312(13) Uani 1 1 d . . . . .
C46 C 0.55969(18) 0.5553(4) 0.4574(2) 0.0305(12) Uani 1 1 d . . . . .
C47 C 0.53756(17) 0.5940(4) 0.5062(3) 0.0292(12) Uani 1 1 d . . . . .
C48 C 0.54900(17) 0.6808(4) 0.5422(2) 0.0271(12) Uani 1 1 d . . . . .
H48 H 0.574830 0.727562 0.534151 0.033 Uiso 1 1 calc R U . . .
C49 C 0.52364(17) 0.7012(4) 0.5897(2) 0.0264(11) Uani 1 1 d . . . . .
C50 C 0.52988(17) 0.7810(4) 0.6326(2) 0.0276(12) Uani 1 1 d . . . . .
C51 C 0.49520(18) 0.7643(4) 0.6706(2) 0.0298(12) Uani 1 1 d . . . . .
C52 C 0.46832(19) 0.6732(4) 0.6509(3) 0.0310(12) Uani 1 1 d . . . . .
C53 C 0.46254(19) 0.3588(5) 0.4778(3) 0.0343(14) Uani 1 1 d . . . . .
H53 H 0.436397 0.375475 0.499973 0.041 Uiso 1 1 calc R U . . .
C54 C 0.46195(18) 0.2591(5) 0.4508(3) 0.0344(13) Uani 1 1 d . . . . .
H54 H 0.487745 0.242007 0.428038 0.041 Uiso 1 1 calc R U . . .
C55 C 0.42497(17) 0.1743(5) 0.4533(3) 0.0311(12) Uani 1 1 d . . . . .
C56 C 0.42438(19) 0.0849(5) 0.4160(3) 0.0325(13) Uani 1 1 d . . . . .
H56 H 0.448962 0.076785 0.390319 0.039 Uiso 1 1 calc R U . . .
C57 C 0.38878(19) 0.0076(5) 0.4155(3) 0.0341(13) Uani 1 1 d . . . . .
H57 H 0.388838 -0.051726 0.388814 0.041 Uiso 1 1 calc R U . . .
C58 C 0.35255(19) 0.0147(5) 0.4534(3) 0.0366(13) Uani 1 1 d D . . . .
C59 C 0.3544(2) 0.1012(5) 0.4922(3) 0.0394(14) Uani 1 1 d . . . . .
H59 H 0.330598 0.106840 0.519037 0.047 Uiso 1 1 calc R U . . .
C60 C 0.38979(19) 0.1796(5) 0.4928(3) 0.0351(13) Uani 1 1 d . . . . .
H60 H 0.390285 0.237394 0.520207 0.042 Uiso 1 1 calc R U . . .
C67 C 0.5471(2) 0.3929(5) 0.3884(2) 0.0387(14) Uani 1 1 d . . . . .
H67A H 0.560980 0.443254 0.360121 0.046 Uiso 1 1 calc R U . . .
H67B H 0.518222 0.361574 0.372815 0.046 Uiso 1 1 calc R U . . .
C68 C 0.5803(2) 0.2951(5) 0.4004(3) 0.0441(16) Uani 1 1 d . . . . .
H68A H 0.567680 0.247493 0.429958 0.066 Uiso 1 1 calc R U . . .
H68B H 0.610162 0.325848 0.411932 0.066 Uiso 1 1 calc R U . . .
H68C H 0.584349 0.249270 0.366865 0.066 Uiso 1 1 calc R U . . .
C69 C 0.6019(2) 0.6075(5) 0.4325(3) 0.0370(14) Uani 1 1 d . . . . .
H69A H 0.606388 0.577830 0.395022 0.056 Uiso 1 1 calc R U . . .
H69B H 0.628799 0.588608 0.455275 0.056 Uiso 1 1 calc R U . . .
H69C H 0.598246 0.690185 0.430984 0.056 Uiso 1 1 calc R U . . .
C70 C 0.56816(18) 0.8674(5) 0.6352(3) 0.0312(12) Uani 1 1 d . . . . .
H70A H 0.594982 0.833862 0.653634 0.047 Uiso 1 1 calc R U . . .
H70B H 0.557723 0.933945 0.656091 0.047 Uiso 1 1 calc R U . . .
H70C H 0.576649 0.890502 0.597626 0.047 Uiso 1 1 calc R U . . .
C71 C 0.4867(2) 0.8318(5) 0.7223(3) 0.0394(14) Uani 1 1 d . . . . .
H71A H 0.453044 0.835700 0.728972 0.047 Uiso 1 1 calc R U . . .
H71B H 0.497881 0.910331 0.716547 0.047 Uiso 1 1 calc R U . . .
C72 C 0.5097(2) 0.7832(7) 0.7731(3) 0.0539(18) Uani 1 1 d . . . . .
H72A H 0.543140 0.780686 0.767253 0.081 Uiso 1 1 calc R U . . .
H72B H 0.498231 0.706096 0.779735 0.081 Uiso 1 1 calc R U . . .
H72C H 0.502819 0.831119 0.805141 0.081 Uiso 1 1 calc R U . . .
C73 C 0.42749(19) 0.6182(5) 0.6726(3) 0.0367(14) Uani 1 1 d . . . . .
H73 H 0.410857 0.573685 0.646589 0.044 Uiso 1 1 calc R U . . .
C74 C 0.40983(19) 0.6202(5) 0.7228(3) 0.0367(14) Uani 1 1 d . . . . .
H74 H 0.424624 0.666171 0.749832 0.044 Uiso 1 1 calc R U . . .
C75 C 0.36876(19) 0.5561(5) 0.7398(3) 0.0347(13) Uani 1 1 d . . . . .
C76 C 0.3477(2) 0.4764(5) 0.7051(3) 0.0514(18) Uani 1 1 d . . . . .
H76 H 0.360345 0.461123 0.669686 0.062 Uiso 1 1 calc R U . . .
C77 C 0.3089(2) 0.4206(6) 0.7221(3) 0.0495(17) Uani 1 1 d . . . . .
H77 H 0.295704 0.365853 0.697968 0.059 Uiso 1 1 calc R U . . .
C78 C 0.28783(19) 0.4397(5) 0.7725(3) 0.0331(12) Uani 1 1 d D . . . .
C79 C 0.3099(2) 0.5112(6) 0.8072(3) 0.0431(15) Uani 1 1 d . . . . .
H79 H 0.298282 0.522237 0.843572 0.052 Uiso 1 1 calc R U . . .
C80 C 0.3499(2) 0.5695(6) 0.7905(3) 0.0465(16) Uani 1 1 d . . . . .
H80 H 0.364114 0.620331 0.815783 0.056 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
F1 B1 1.389(7) . ?
F2 B1 1.398(7) . ?
F3 B4 1.386(7) . ?
F4 B4 1.393(7) . ?
N1 C1 1.363(8) . ?
N1 C4 1.396(7) . ?
N1 B1 1.547(8) . ?
N2 C9 1.361(7) . ?
N2 C6 1.396(6) . ?
N2 B1 1.553(8) . ?
N3 C44 1.351(7) . ?
N3 C47 1.384(7) . ?
N3 B4 1.549(8) . ?
N4 C52 1.356(7) . ?
N4 C49 1.385(6) . ?
N4 B4 1.548(8) . ?
B2A O2A 1.341(10) . ?
B2A O1A 1.385(10) . ?
B2A C15 1.542(10) . ?
O1A C19A 1.464(9) . ?
O2A C18A 1.463(9) . ?
C18A C21A 1.501(12) . ?
C18A C20A 1.509(14) . ?
C18A C19A 1.544(12) . ?
C19A C23A 1.521(11) . ?
C19A C22A 1.526(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
B2B O1B 1.40(3) . ?
B2B O2B 1.50(6) . ?
B2B C15 1.64(2) . ?
O1B C19B 1.44(3) . ?
O2B C18B 1.43(5) . ?
C18B C20B 1.52(3) . ?
C18B C21B 1.53(3) . ?
C18B C19B 1.53(3) . ?
C19B C23B 1.52(3) . ?
C19B C22B 1.54(3) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
B3A O4A 1.351(9) . ?
B3A O3A 1.361(9) . ?
B3A C35 1.556(8) . ?
O3A C39A 1.460(7) . ?
O4A C38A 1.466(8) . ?
C38A C40A 1.491(10) . ?
C38A C41A 1.517(9) . ?
C38A C39A 1.575(9) . ?
C39A C42A 1.506(11) . ?
C39A C43A 1.513(12) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
B3B O4B 1.36(3) . ?
B3B O3B 1.39(3) . ?
B3B C35 1.58(2) . ?
O3B C39B 1.46(3) . ?
O4B C38B 1.46(3) . ?
C38B C40B 1.49(3) . ?
C38B C41B 1.52(3) . ?
C38B C39B 1.59(3) . ?
C39B C42B 1.51(3) . ?
C39B C43B 1.51(3) . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
B5A O6A 1.362(10) . ?
B5A O5A 1.373(9) . ?
B5A C58 1.564(9) . ?
O5A C62A 1.456(9) . ?
O6A C61A 1.480(8) . ?
C61A C63A 1.477(10) . ?
C61A C64A 1.529(13) . ?
C61A C62A 1.583(13) . ?
C62A C66A 1.492(15) . ?
C62A C65A 1.530(15) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
B5B O6B 1.36(2) . ?
B5B O5B 1.37(2) . ?
B5B C58 1.557(19) . ?
O5B C62B 1.46(3) . ?
O6B C61B 1.52(2) . ?
C61B C63B 1.49(3) . ?
C61B C64B 1.49(3) . ?
C61B C62B 1.58(3) . ?
C62B C66B 1.51(3) . ?
C62B C65B 1.55(3) . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
B6A O7A 1.347(8) . ?
B6A O8A 1.362(8) . ?
B6A C78 1.554(8) . ?
O7A C82A 1.483(7) . ?
O8A C81A 1.482(7) . ?
C81A C84A 1.521(10) . ?
C81A C82A 1.530(10) . ?
C81A C83A 1.535(10) . ?
C82A C85A 1.486(10) . ?
C82A C86A 1.542(10) . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C84A H84A 0.9800 . ?
C84A H84B 0.9800 . ?
C84A H84C 0.9800 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
B6B O7B 1.34(3) . ?
B6B O8B 1.36(3) . ?
B6B C78 1.57(2) . ?
O7B C82B 1.48(3) . ?
O8B C81B 1.49(3) . ?
C81B C82B 1.52(3) . ?
C81B C84B 1.53(3) . ?
C81B C83B 1.53(3) . ?
C82B C85B 1.49(3) . ?
C82B C86B 1.56(3) . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C1 C2 1.428(8) . ?
C1 C10 1.430(9) . ?
C2 C3 1.360(9) . ?
C2 C24A 1.506(13) . ?
C2 C24B 1.579(19) . ?
C3 C4 1.397(9) . ?
C3 C26 1.514(8) . ?
C4 C5 1.377(8) . ?
C5 C6 1.371(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(8) . ?
C7 C8 1.378(8) . ?
C7 C27 1.514(8) . ?
C8 C9 1.424(8) . ?
C8 C28 1.485(8) . ?
C9 C30 1.449(7) . ?
C10 C11 1.338(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.459(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(8) . ?
C12 C17 1.388(9) . ?
C13 C14 1.362(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(9) . ?
C16 C17 1.384(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C24A C25A 1.527(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C24B C25B 1.535(16) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.542(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.326(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.464(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(8) . ?
C32 C37 1.405(8) . ?
C33 C34 1.378(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(8) . ?
C36 C37 1.398(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C44 C45 1.431(8) . ?
C44 C53 1.450(8) . ?
C45 C46 1.376(8) . ?
C45 C67 1.500(8) . ?
C46 C47 1.418(8) . ?
C46 C69 1.497(8) . ?
C47 C48 1.383(8) . ?
C48 C49 1.384(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.411(8) . ?
C50 C51 1.378(7) . ?
C50 C70 1.507(7) . ?
C51 C52 1.410(8) . ?
C51 C71 1.501(9) . ?
C52 C73 1.449(7) . ?
C53 C54 1.343(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.467(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(8) . ?
C55 C60 1.400(8) . ?
C56 C57 1.377(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.398(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(9) . ?
C59 C60 1.382(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C67 C68 1.529(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.511(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.319(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.469(8) . ?
C74 H74 0.9500 . ?
C75 C80 1.351(9) . ?
C75 C76 1.399(9) . ?
C76 C77 1.366(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.351(8) . ?
C79 C80 1.408(8) . ?
C79 H79 0.9500 . ?
C80 H80 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
C1 N1 C4 107.9(5) . . ?
C1 N1 B1 127.4(5) . . ?
C4 N1 B1 124.6(5) . . ?
C9 N2 C6 107.0(4) . . ?
C9 N2 B1 128.7(4) . . ?
C6 N2 B1 124.2(4) . . ?
C44 N3 C47 108.2(5) . . ?
C44 N3 B4 126.9(4) . . ?
C47 N3 B4 124.9(5) . . ?
C52 N4 C49 107.4(4) . . ?
C52 N4 B4 127.3(4) . . ?
C49 N4 B4 125.3(5) . . ?
F1 B1 F2 108.2(4) . . ?
F1 B1 N1 110.4(5) . . ?
F2 B1 N1 110.5(4) . . ?
F1 B1 N2 110.3(4) . . ?
F2 B1 N2 110.1(5) . . ?
N1 B1 N2 107.3(4) . . ?
F3 B4 F4 108.7(4) . . ?
F3 B4 N4 110.2(5) . . ?
F4 B4 N4 110.0(4) . . ?
F3 B4 N3 111.1(5) . . ?
F4 B4 N3 110.1(5) . . ?
N4 B4 N3 106.7(4) . . ?
O2A B2A O1A 113.3(7) . . ?
O2A B2A C15 124.1(7) . . ?
O1A B2A C15 122.4(7) . . ?
B2A O1A C19A 106.4(6) . . ?
B2A O2A C18A 107.3(6) . . ?
O2A C18A C21A 107.9(7) . . ?
O2A C18A C20A 105.7(8) . . ?
C21A C18A C20A 109.8(8) . . ?
O2A C18A C19A 102.1(6) . . ?
C21A C18A C19A 114.6(8) . . ?
C20A C18A C19A 115.7(7) . . ?
O1A C19A C23A 107.1(6) . . ?
O1A C19A C22A 106.4(7) . . ?
C23A C19A C22A 110.8(8) . . ?
O1A C19A C18A 102.3(6) . . ?
C23A C19A C18A 115.0(8) . . ?
C22A C19A C18A 114.2(7) . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C21A H21A 109.5 . . ?
C18A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C19A C23A H23A 109.5 . . ?
C19A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C19A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
O1B B2B O2B 95(2) . . ?
O1B B2B C15 139(3) . . ?
O2B B2B C15 126(3) . . ?
B2B O1B C19B 119(3) . . ?
C18B O2B B2B 114(3) . . ?
O2B C18B C20B 119(4) . . ?
O2B C18B C21B 109(4) . . ?
C20B C18B C21B 104(3) . . ?
O2B C18B C19B 98(3) . . ?
C20B C18B C19B 114(3) . . ?
C21B C18B C19B 113(3) . . ?
O1B C19B C23B 115(3) . . ?
O1B C19B C18B 103(2) . . ?
C23B C19B C18B 111(3) . . ?
O1B C19B C22B 104(3) . . ?
C23B C19B C22B 109(3) . . ?
C18B C19B C22B 115(3) . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C21B H21D 109.5 . . ?
C18B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C19B C23B H23D 109.5 . . ?
C19B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C19B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O4A B3A O3A 114.3(5) . . ?
O4A B3A C35 124.4(6) . . ?
O3A B3A C35 121.3(6) . . ?
B3A O3A C39A 107.8(5) . . ?
B3A O4A C38A 107.0(5) . . ?
O4A C38A C40A 106.8(5) . . ?
O4A C38A C41A 108.8(6) . . ?
C40A C38A C41A 110.2(6) . . ?
O4A C38A C39A 102.7(5) . . ?
C40A C38A C39A 112.9(6) . . ?
C41A C38A C39A 114.7(5) . . ?
O3A C39A C42A 106.7(6) . . ?
O3A C39A C43A 107.5(6) . . ?
C42A C39A C43A 111.7(7) . . ?
O3A C39A C38A 101.8(5) . . ?
C42A C39A C38A 113.3(7) . . ?
C43A C39A C38A 114.9(6) . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C38A C41A H41A 109.5 . . ?
C38A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C38A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39A C42A H42A 109.5 . . ?
C39A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39A C43A H43A 109.5 . . ?
C39A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C39A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
O4B B3B O3B 109(3) . . ?
O4B B3B C35 134(4) . . ?
O3B B3B C35 117(3) . . ?
B3B O3B C39B 107(3) . . ?
B3B O4B C38B 108(3) . . ?
O4B C38B C40B 112(3) . . ?
O4B C38B C41B 109(3) . . ?
C40B C38B C41B 109(3) . . ?
O4B C38B C39B 103(2) . . ?
C40B C38B C39B 111(3) . . ?
C41B C38B C39B 114(3) . . ?
O3B C39B C42B 111(4) . . ?
O3B C39B C43B 109(4) . . ?
C42B C39B C43B 113(4) . . ?
O3B C39B C38B 98(2) . . ?
C42B C39B C38B 110(3) . . ?
C43B C39B C38B 115(3) . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38B C41B H41D 109.5 . . ?
C38B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39B C42B H42D 109.5 . . ?
C39B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C39B C43B H43D 109.5 . . ?
C39B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C39B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
O6A B5A O5A 113.9(6) . . ?
O6A B5A C58 123.2(6) . . ?
O5A B5A C58 122.8(7) . . ?
B5A O5A C62A 106.3(6) . . ?
B5A O6A C61A 107.1(5) . . ?
C63A C61A O6A 110.7(6) . . ?
C63A C61A C64A 110.4(7) . . ?
O6A C61A C64A 106.2(6) . . ?
C63A C61A C62A 115.5(7) . . ?
O6A C61A C62A 100.0(6) . . ?
C64A C61A C62A 113.3(8) . . ?
O5A C62A C66A 108.2(9) . . ?
O5A C62A C65A 108.6(8) . . ?
C66A C62A C65A 112.0(10) . . ?
O5A C62A C61A 103.0(6) . . ?
C66A C62A C61A 113.2(9) . . ?
C65A C62A C61A 111.4(9) . . ?
C61A C63A H63A 109.5 . . ?
C61A C63A H63B 109.5 . . ?
H63A C63A H63B 109.5 . . ?
C61A C63A H63C 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62A C65A H65A 109.5 . . ?
C62A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C62A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C62A C66A H66A 109.5 . . ?
C62A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C62A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
O6B B5B O5B 114.8(19) . . ?
O6B B5B C58 124(2) . . ?
O5B B5B C58 121(2) . . ?
B5B O5B C62B 104(2) . . ?
B5B O6B C61B 102.2(18) . . ?
C63B C61B C64B 111(3) . . ?
C63B C61B O6B 107(3) . . ?
C64B C61B O6B 99(2) . . ?
C63B C61B C62B 108(3) . . ?
C64B C61B C62B 126(3) . . ?
O6B C61B C62B 103.2(19) . . ?
O5B C62B C66B 102(3) . . ?
O5B C62B C65B 109(3) . . ?
C66B C62B C65B 107(3) . . ?
O5B C62B C61B 97(2) . . ?
C66B C62B C61B 119(3) . . ?
C65B C62B C61B 120(3) . . ?
C61B C63B H63D 109.5 . . ?
C61B C63B H63E 109.5 . . ?
H63D C63B H63E 109.5 . . ?
C61B C63B H63F 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C61B C64B H64D 109.5 . . ?
C61B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C62B C65B H65D 109.5 . . ?
C62B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C62B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C62B C66B H66D 109.5 . . ?
C62B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C62B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
O7A B6A O8A 114.6(5) . . ?
O7A B6A C78 122.2(6) . . ?
O8A B6A C78 123.0(6) . . ?
B6A O7A C82A 105.9(5) . . ?
B6A O8A C81A 105.6(5) . . ?
O8A C81A C84A 106.7(5) . . ?
O8A C81A C82A 101.9(5) . . ?
C84A C81A C82A 112.9(6) . . ?
O8A C81A C83A 107.6(6) . . ?
C84A C81A C83A 111.2(6) . . ?
C82A C81A C83A 115.5(6) . . ?
O7A C82A C85A 106.7(6) . . ?
O7A C82A C81A 102.1(5) . . ?
C85A C82A C81A 117.1(6) . . ?
O7A C82A C86A 106.2(5) . . ?
C85A C82A C86A 110.6(6) . . ?
C81A C82A C86A 113.0(6) . . ?
C81A C83A H83A 109.5 . . ?
C81A C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
C81A C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
C81A C84A H84A 109.5 . . ?
C81A C84A H84B 109.5 . . ?
H84A C84A H84B 109.5 . . ?
C81A C84A H84C 109.5 . . ?
H84A C84A H84C 109.5 . . ?
H84B C84A H84C 109.5 . . ?
C82A C85A H85A 109.5 . . ?
C82A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C82A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C82A C86A H86A 109.5 . . ?
C82A C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
C82A C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
O7B B6B O8B 115(3) . . ?
O7B B6B C78 115(4) . . ?
O8B B6B C78 121(4) . . ?
B6B O7B C82B 106(3) . . ?
B6B O8B C81B 106(2) . . ?
O8B C81B C82B 102(2) . . ?
O8B C81B C84B 107(3) . . ?
C82B C81B C84B 113(3) . . ?
O8B C81B C83B 102(3) . . ?
C82B C81B C83B 119(3) . . ?
C84B C81B C83B 111(3) . . ?
O7B C82B C85B 97(3) . . ?
O7B C82B C81B 102(2) . . ?
C85B C82B C81B 124(3) . . ?
O7B C82B C86B 101(3) . . ?
C85B C82B C86B 113(3) . . ?
C81B C82B C86B 113(3) . . ?
C81B C83B H83D 109.5 . . ?
C81B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
C81B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
C81B C84B H84D 109.5 . . ?
C81B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C81B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C82B C85B H85D 109.5 . . ?
C82B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C82B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C82B C86B H86D 109.5 . . ?
C82B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C82B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
N1 C1 C2 107.8(5) . . ?
N1 C1 C10 120.7(5) . . ?
C2 C1 C10 131.5(6) . . ?
C3 C2 C1 108.0(5) . . ?
C3 C2 C24A 124.1(7) . . ?
C1 C2 C24A 127.4(7) . . ?
C3 C2 C24B 127.0(10) . . ?
C1 C2 C24B 119.4(10) . . ?
C2 C3 C4 107.9(5) . . ?
C2 C3 C26 126.6(6) . . ?
C4 C3 C26 125.4(6) . . ?
C5 C4 N1 119.8(5) . . ?
C5 C4 C3 131.7(5) . . ?
N1 C4 C3 108.4(5) . . ?
C6 C5 C4 123.1(5) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 N2 120.3(5) . . ?
C5 C6 C7 131.0(5) . . ?
N2 C6 C7 108.7(5) . . ?
C8 C7 C6 108.0(5) . . ?
C8 C7 C27 126.9(5) . . ?
C6 C7 C27 125.0(5) . . ?
C7 C8 C9 106.5(5) . . ?
C7 C8 C28 125.6(5) . . ?
C9 C8 C28 127.9(5) . . ?
N2 C9 C8 109.8(4) . . ?
N2 C9 C30 119.0(5) . . ?
C8 C9 C30 131.2(5) . . ?
C11 C10 C1 128.2(6) . . ?
C11 C10 H10 115.9 . . ?
C1 C10 H10 115.9 . . ?
C10 C11 C12 125.6(6) . . ?
C10 C11 H11 117.2 . . ?
C12 C11 H11 117.2 . . ?
C13 C12 C17 118.1(6) . . ?
C13 C12 C11 120.3(6) . . ?
C17 C12 C11 121.5(6) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 122.2(6) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 117.4(6) . . ?
C14 C15 B2A 123.3(6) . . ?
C16 C15 B2A 119.2(6) . . ?
C14 C15 B2B 113.9(18) . . ?
C16 C15 B2B 125.5(18) . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C2 C24A C25A 105.0(10) . . ?
C2 C24A H24A 110.7 . . ?
C25A C24A H24A 110.7 . . ?
C2 C24A H24B 110.7 . . ?
C25A C24A H24B 110.7 . . ?
H24A C24A H24B 108.8 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C25B C24B C2 108.3(16) . . ?
C25B C24B H24C 110.0 . . ?
C2 C24B H24C 110.0 . . ?
C25B C24B H24D 110.0 . . ?
C2 C24B H24D 110.0 . . ?
H24C C24B H24D 108.4 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C27 H27A 109.5 . . ?
C7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C28 C29 113.7(5) . . ?
C8 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C8 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C9 128.0(5) . . ?
C31 C30 H30 116.0 . . ?
C9 C30 H30 116.0 . . ?
C30 C31 C32 124.6(5) . . ?
C30 C31 H31 117.7 . . ?
C32 C31 H31 117.7 . . ?
C33 C32 C37 117.9(5) . . ?
C33 C32 C31 122.6(5) . . ?
C37 C32 C31 119.4(5) . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 122.3(5) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 116.9(5) . . ?
C34 C35 B3A 118.0(5) . . ?
C36 C35 B3A 124.9(5) . . ?
C34 C35 B3B 134(2) . . ?
C36 C35 B3B 106(2) . . ?
C35 C36 C37 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C32 120.0(5) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
N3 C44 C45 109.2(5) . . ?
N3 C44 C53 119.6(5) . . ?
C45 C44 C53 131.2(6) . . ?
C46 C45 C44 106.8(5) . . ?
C46 C45 C67 126.0(5) . . ?
C44 C45 C67 127.2(5) . . ?
C45 C46 C47 107.5(5) . . ?
C45 C46 C69 127.5(5) . . ?
C47 C46 C69 125.0(5) . . ?
C48 C47 N3 120.9(5) . . ?
C48 C47 C46 130.7(5) . . ?
N3 C47 C46 108.4(5) . . ?
C47 C48 C49 121.5(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 N4 120.5(5) . . ?
C48 C49 C50 131.0(5) . . ?
N4 C49 C50 108.4(5) . . ?
C51 C50 C49 107.6(5) . . ?
C51 C50 C70 127.3(5) . . ?
C49 C50 C70 125.1(5) . . ?
C50 C51 C52 106.7(5) . . ?
C50 C51 C71 126.9(5) . . ?
C52 C51 C71 126.4(5) . . ?
N4 C52 C51 109.9(5) . . ?
N4 C52 C73 118.0(5) . . ?
C51 C52 C73 132.1(6) . . ?
C54 C53 C44 127.1(6) . . ?
C54 C53 H53 116.5 . . ?
C44 C53 H53 116.5 . . ?
C53 C54 C55 125.7(6) . . ?
C53 C54 H54 117.1 . . ?
C55 C54 H54 117.1 . . ?
C56 C55 C60 118.0(5) . . ?
C56 C55 C54 119.9(6) . . ?
C60 C55 C54 122.1(6) . . ?
C57 C56 C55 121.1(6) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 121.3(6) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C59 C58 C57 117.3(5) . . ?
C59 C58 B5B 115.4(13) . . ?
C57 C58 B5B 124.1(13) . . ?
C59 C58 B5A 122.2(6) . . ?
C57 C58 B5A 120.1(6) . . ?
C60 C59 C58 121.8(6) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C55 120.4(6) . . ?
C59 C60 H60 119.8 . . ?
C55 C60 H60 119.8 . . ?
C45 C67 C68 113.0(5) . . ?
C45 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
C45 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C46 C69 H69A 109.5 . . ?
C46 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C46 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C50 C70 H70A 109.5 . . ?
C50 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C50 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C51 C71 C72 113.7(5) . . ?
C51 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
C51 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C52 130.0(6) . . ?
C74 C73 H73 115.0 . . ?
C52 C73 H73 115.0 . . ?
C73 C74 C75 124.3(6) . . ?
C73 C74 H74 117.9 . . ?
C75 C74 H74 117.9 . . ?
C80 C75 C76 116.4(5) . . ?
C80 C75 C74 121.5(6) . . ?
C76 C75 C74 122.1(6) . . ?
C77 C76 C75 120.2(6) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 123.4(6) . . ?
C76 C77 H77 118.3 . . ?
C78 C77 H77 118.3 . . ?
C79 C78 C77 116.1(5) . . ?
C79 C78 B6A 123.7(6) . . ?
C77 C78 B6A 120.2(6) . . ?
C79 C78 B6B 113(2) . . ?
C77 C78 B6B 130(2) . . ?
C78 C79 C80 121.1(6) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C75 C80 C79 122.6(6) . . ?
C75 C80 H80 118.7 . . ?
C79 C80 H80 118.7 . . ?

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
C1 N1 B1 F1 53.4(7) . . . . ?
C4 N1 B1 F1 -128.6(5) . . . . ?
C1 N1 B1 F2 -66.2(7) . . . . ?
C4 N1 B1 F2 111.8(6) . . . . ?
C1 N1 B1 N2 173.7(5) . . . . ?
C4 N1 B1 N2 -8.3(7) . . . . ?
C9 N2 B1 F1 -53.3(7) . . . . ?
C6 N2 B1 F1 126.5(5) . . . . ?
C9 N2 B1 F2 66.0(7) . . . . ?
C6 N2 B1 F2 -114.1(5) . . . . ?
C9 N2 B1 N1 -173.6(5) . . . . ?
C6 N2 B1 N1 6.2(7) . . . . ?
C52 N4 B4 F3 -55.0(7) . . . . ?
C49 N4 B4 F3 123.7(5) . . . . ?
C52 N4 B4 F4 64.8(7) . . . . ?
C49 N4 B4 F4 -116.4(6) . . . . ?
C52 N4 B4 N3 -175.7(5) . . . . ?
C49 N4 B4 N3 3.0(7) . . . . ?
C44 N3 B4 F3 54.5(7) . . . . ?
C47 N3 B4 F3 -124.3(5) . . . . ?
C44 N3 B4 F4 -65.9(7) . . . . ?
C47 N3 B4 F4 115.3(5) . . . . ?
C44 N3 B4 N4 174.7(5) . . . . ?
C47 N3 B4 N4 -4.1(7) . . . . ?
O2A B2A O1A C19A 7.3(10) . . . . ?
C15 B2A O1A C19A -167.6(8) . . . . ?
O1A B2A O2A C18A 12.4(10) . . . . ?
C15 B2A O2A C18A -172.8(8) . . . . ?
B2A O2A C18A C21A -146.5(9) . . . . ?
B2A O2A C18A C20A 96.1(8) . . . . ?
B2A O2A C18A C19A -25.4(9) . . . . ?
B2A O1A C19A C23A -143.6(8) . . . . ?
B2A O1A C19A C22A 97.8(8) . . . . ?
B2A O1A C19A C18A -22.3(8) . . . . ?
O2A C18A C19A O1A 28.6(8) . . . . ?
C21A C18A C19A O1A 145.0(8) . . . . ?
C20A C18A C19A O1A -85.7(8) . . . . ?
O2A C18A C19A C23A 144.3(7) . . . . ?
C21A C18A C19A C23A -99.3(10) . . . . ?
C20A C18A C19A C23A 30.0(11) . . . . ?
O2A C18A C19A C22A -86.0(8) . . . . ?
C21A C18A C19A C22A 30.4(10) . . . . ?
C20A C18A C19A C22A 159.7(8) . . . . ?
O2B B2B O1B C19B -12(6) . . . . ?
C15 B2B O1B C19B 176(6) . . . . ?
O1B B2B O2B C18B 32(5) . . . . ?
C15 B2B O2B C18B -155(5) . . . . ?
B2B O2B C18B C20B 86(5) . . . . ?
B2B O2B C18B C21B -154(4) . . . . ?
B2B O2B C18B C19B -37(5) . . . . ?
B2B O1B C19B C23B -129(5) . . . . ?
B2B O1B C19B C18B -8(5) . . . . ?
B2B O1B C19B C22B 112(5) . . . . ?
O2B C18B C19B O1B 25(4) . . . . ?
C20B C18B C19B O1B -102(4) . . . . ?
C21B C18B C19B O1B 140(4) . . . . ?
O2B C18B C19B C23B 148(4) . . . . ?
C20B C18B C19B C23B 21(5) . . . . ?
C21B C18B C19B C23B -97(4) . . . . ?
O2B C18B C19B C22B -88(4) . . . . ?
C20B C18B C19B C22B 146(4) . . . . ?
C21B C18B C19B C22B 27(4) . . . . ?
O4A B3A O3A C39A 8.2(8) . . . . ?
C35 B3A O3A C39A -172.9(6) . . . . ?
O3A B3A O4A C38A 9.1(8) . . . . ?
C35 B3A O4A C38A -169.7(6) . . . . ?
B3A O4A C38A C40A 98.2(6) . . . . ?
B3A O4A C38A C41A -142.9(6) . . . . ?
B3A O4A C38A C39A -20.8(7) . . . . ?
B3A O3A C39A C42A 98.7(7) . . . . ?
B3A O3A C39A C43A -141.4(6) . . . . ?
B3A O3A C39A C38A -20.2(7) . . . . ?
O4A C38A C39A O3A 24.6(7) . . . . ?
C40A C38A C39A O3A -90.0(6) . . . . ?
C41A C38A C39A O3A 142.5(6) . . . . ?
O4A C38A C39A C42A -89.5(7) . . . . ?
C40A C38A C39A C42A 155.8(6) . . . . ?
C41A C38A C39A C42A 28.4(9) . . . . ?
O4A C38A C39A C43A 140.5(6) . . . . ?
C40A C38A C39A C43A 25.8(8) . . . . ?
C41A C38A C39A C43A -101.6(7) . . . . ?
O4B B3B O3B C39B -34(9) . . . . ?
C35 B3B O3B C39B 146(7) . . . . ?
O3B B3B O4B C38B 11(10) . . . . ?
C35 B3B O4B C38B -169(9) . . . . ?
B3B O4B C38B C40B 132(7) . . . . ?
B3B O4B C38B C41B -107(7) . . . . ?
B3B O4B C38B C39B 14(7) . . . . ?
B3B O3B C39B C42B 154(6) . . . . ?
B3B O3B C39B C43B -81(6) . . . . ?
B3B O3B C39B C38B 39(6) . . . . ?
O4B C38B C39B O3B -31(4) . . . . ?
C40B C38B C39B O3B -150(4) . . . . ?
C41B C38B C39B O3B 86(5) . . . . ?
O4B C38B C39B C42B -147(5) . . . . ?
C40B C38B C39B C42B 94(5) . . . . ?
C41B C38B C39B C42B -30(5) . . . . ?
O4B C38B C39B C43B 84(5) . . . . ?
C40B C38B C39B C43B -35(5) . . . . ?
C41B C38B C39B C43B -158(5) . . . . ?
O6A B5A O5A C62A -7.8(10) . . . . ?
C58 B5A O5A C62A 174.9(8) . . . . ?
O5A B5A O6A C61A -13.5(9) . . . . ?
C58 B5A O6A C61A 163.8(7) . . . . ?
B5A O6A C61A C63A 148.7(7) . . . . ?
B5A O6A C61A C64A -91.5(8) . . . . ?
B5A O6A C61A C62A 26.5(8) . . . . ?
B5A O5A C62A C66A -96.3(10) . . . . ?
B5A O5A C62A C65A 142.0(9) . . . . ?
B5A O5A C62A C61A 23.9(9) . . . . ?
C63A C61A C62A O5A -149.0(7) . . . . ?
O6A C61A C62A O5A -30.2(8) . . . . ?
C64A C61A C62A O5A 82.3(9) . . . . ?
C63A C61A C62A C66A -32.4(12) . . . . ?
O6A C61A C62A C66A 86.3(9) . . . . ?
C64A C61A C62A C66A -161.1(9) . . . . ?
C63A C61A C62A C65A 94.8(10) . . . . ?
O6A C61A C62A C65A -146.4(7) . . . . ?
C64A C61A C62A C65A -33.9(10) . . . . ?
O6B B5B O5B C62B 34(5) . . . . ?
C58 B5B O5B C62B -151(4) . . . . ?
O5B B5B O6B C61B -8(5) . . . . ?
C58 B5B O6B C61B 178(4) . . . . ?
B5B O6B C61B C63B 95(4) . . . . ?
B5B O6B C61B C64B -150(4) . . . . ?
B5B O6B C61B C62B -19(4) . . . . ?
B5B O5B C62B C66B -164(4) . . . . ?
B5B O5B C62B C65B 83(4) . . . . ?
B5B O5B C62B C61B -42(3) . . . . ?
C63B C61B C62B O5B -76(3) . . . . ?
C64B C61B C62B O5B 149(3) . . . . ?
O6B C61B C62B O5B 37(3) . . . . ?
C63B C61B C62B C66B 32(4) . . . . ?
C64B C61B C62B C66B -103(4) . . . . ?
O6B C61B C62B C66B 145(3) . . . . ?
C63B C61B C62B C65B 167(3) . . . . ?
C64B C61B C62B C65B 32(4) . . . . ?
O6B C61B C62B C65B -80(4) . . . . ?
O8A B6A O7A C82A -10.3(8) . . . . ?
C78 B6A O7A C82A 174.1(6) . . . . ?
O7A B6A O8A C81A -10.4(8) . . . . ?
C78 B6A O8A C81A 165.1(6) . . . . ?
B6A O8A C81A C84A -93.1(7) . . . . ?
B6A O8A C81A C82A 25.5(7) . . . . ?
B6A O8A C81A C83A 147.4(6) . . . . ?
B6A O7A C82A C85A 148.9(6) . . . . ?
B6A O7A C82A C81A 25.5(6) . . . . ?
B6A O7A C82A C86A -93.1(6) . . . . ?
O8A C81A C82A O7A -30.5(6) . . . . ?
C84A C81A C82A O7A 83.6(6) . . . . ?
C83A C81A C82A O7A -146.9(6) . . . . ?
O8A C81A C82A C85A -146.6(6) . . . . ?
C84A C81A C82A C85A -32.5(8) . . . . ?
C83A C81A C82A C85A 97.1(8) . . . . ?
O8A C81A C82A C86A 83.1(6) . . . . ?
C84A C81A C82A C86A -162.8(5) . . . . ?
C83A C81A C82A C86A -33.3(8) . . . . ?
O8B B6B O7B C82B -10(7) . . . . ?
C78 B6B O7B C82B 138(5) . . . . ?
O7B B6B O8B C81B -9(7) . . . . ?
C78 B6B O8B C81B -155(5) . . . . ?
B6B O8B C81B C82B 24(5) . . . . ?
B6B O8B C81B C84B -96(5) . . . . ?
B6B O8B C81B C83B 147(5) . . . . ?
B6B O7B C82B C85B 152(5) . . . . ?
B6B O7B C82B C81B 24(5) . . . . ?
B6B O7B C82B C86B -93(5) . . . . ?
O8B C81B C82B O7B -28(4) . . . . ?
C84B C81B C82B O7B 87(4) . . . . ?
C83B C81B C82B O7B -139(4) . . . . ?
O8B C81B C82B C85B -136(4) . . . . ?
C84B C81B C82B C85B -21(5) . . . . ?
C83B C81B C82B C85B 113(5) . . . . ?
O8B C81B C82B C86B 80(4) . . . . ?
C84B C81B C82B C86B -165(4) . . . . ?
C83B C81B C82B C86B -31(5) . . . . ?
C4 N1 C1 C2 -1.0(7) . . . . ?
B1 N1 C1 C2 177.3(5) . . . . ?
C4 N1 C1 C10 177.9(6) . . . . ?
B1 N1 C1 C10 -3.8(9) . . . . ?
N1 C1 C2 C3 1.2(8) . . . . ?
C10 C1 C2 C3 -177.5(7) . . . . ?
N1 C1 C2 C24A -170.3(9) . . . . ?
C10 C1 C2 C24A 10.9(14) . . . . ?
N1 C1 C2 C24B 156.5(9) . . . . ?
C10 C1 C2 C24B -22.3(13) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C24A C2 C3 C4 170.9(8) . . . . ?
C24B C2 C3 C4 -153.8(10) . . . . ?
C1 C2 C3 C26 175.8(7) . . . . ?
C24A C2 C3 C26 -12.3(13) . . . . ?
C24B C2 C3 C26 23.0(14) . . . . ?
C1 N1 C4 C5 -176.2(5) . . . . ?
B1 N1 C4 C5 5.5(8) . . . . ?
C1 N1 C4 C3 0.4(6) . . . . ?
B1 N1 C4 C3 -177.9(5) . . . . ?
C2 C3 C4 C5 176.4(6) . . . . ?
C26 C3 C4 C5 -0.4(11) . . . . ?
C2 C3 C4 N1 0.4(7) . . . . ?
C26 C3 C4 N1 -176.4(6) . . . . ?
N1 C4 C5 C6 0.9(8) . . . . ?
C3 C4 C5 C6 -174.8(6) . . . . ?
C4 C5 C6 N2 -2.9(8) . . . . ?
C4 C5 C6 C7 176.2(6) . . . . ?
C9 N2 C6 C5 178.5(5) . . . . ?
B1 N2 C6 C5 -1.4(8) . . . . ?
C9 N2 C6 C7 -0.7(6) . . . . ?
B1 N2 C6 C7 179.4(5) . . . . ?
C5 C6 C7 C8 -177.9(6) . . . . ?
N2 C6 C7 C8 1.2(6) . . . . ?
C5 C6 C7 C27 -0.4(10) . . . . ?
N2 C6 C7 C27 178.7(5) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C27 C7 C8 C9 -178.7(5) . . . . ?
C6 C7 C8 C28 -179.5(5) . . . . ?
C27 C7 C8 C28 3.1(9) . . . . ?
C6 N2 C9 C8 -0.1(6) . . . . ?
B1 N2 C9 C8 179.8(5) . . . . ?
C6 N2 C9 C30 -179.0(4) . . . . ?
B1 N2 C9 C30 0.9(8) . . . . ?
C7 C8 C9 N2 0.9(6) . . . . ?
C28 C8 C9 N2 179.1(5) . . . . ?
C7 C8 C9 C30 179.6(5) . . . . ?
C28 C8 C9 C30 -2.2(10) . . . . ?
N1 C1 C10 C11 162.1(7) . . . . ?
C2 C1 C10 C11 -19.3(13) . . . . ?
C1 C10 C11 C12 177.3(7) . . . . ?
C10 C11 C12 C13 152.2(7) . . . . ?
C10 C11 C12 C17 -29.4(10) . . . . ?
C17 C12 C13 C14 3.4(9) . . . . ?
C11 C12 C13 C14 -178.2(6) . . . . ?
C12 C13 C14 C15 -1.3(10) . . . . ?
C13 C14 C15 C16 -2.7(10) . . . . ?
C13 C14 C15 B2A -179.3(7) . . . . ?
C13 C14 C15 B2B 158(3) . . . . ?
O2A B2A C15 C14 177.7(8) . . . . ?
O1A B2A C15 C14 -8.0(12) . . . . ?
O2A B2A C15 C16 1.2(13) . . . . ?
O1A B2A C15 C16 175.5(7) . . . . ?
O1B B2B C15 C14 15(8) . . . . ?
O2B B2B C15 C14 -154(5) . . . . ?
O1B B2B C15 C16 174(6) . . . . ?
O2B B2B C15 C16 5(7) . . . . ?
C14 C15 C16 C17 4.7(10) . . . . ?
B2A C15 C16 C17 -178.7(7) . . . . ?
B2B C15 C16 C17 -154(3) . . . . ?
C15 C16 C17 C12 -2.6(10) . . . . ?
C13 C12 C17 C16 -1.4(10) . . . . ?
C11 C12 C17 C16 -179.9(6) . . . . ?
C3 C2 C24A C25A 108.7(11) . . . . ?
C1 C2 C24A C25A -81.0(13) . . . . ?
C3 C2 C24B C25B -100.2(16) . . . . ?
C1 C2 C24B C25B 109.7(15) . . . . ?
C7 C8 C28 C29 -91.8(7) . . . . ?
C9 C8 C28 C29 90.3(7) . . . . ?
N2 C9 C30 C31 165.6(5) . . . . ?
C8 C9 C30 C31 -13.0(10) . . . . ?
C9 C30 C31 C32 -176.2(5) . . . . ?
C30 C31 C32 C33 7.1(9) . . . . ?
C30 C31 C32 C37 -175.3(5) . . . . ?
C37 C32 C33 C34 -0.4(8) . . . . ?
C31 C32 C33 C34 177.2(5) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C33 C34 C35 C36 0.2(8) . . . . ?
C33 C34 C35 B3A -175.2(6) . . . . ?
C33 C34 C35 B3B 158(6) . . . . ?
O4A B3A C35 C34 178.5(6) . . . . ?
O3A B3A C35 C34 -0.3(9) . . . . ?
O4A B3A C35 C36 3.5(10) . . . . ?
O3A B3A C35 C36 -175.3(6) . . . . ?
O4B B3B C35 C34 177(8) . . . . ?
O3B B3B C35 C34 -2(12) . . . . ?
O4B B3B C35 C36 -23(12) . . . . ?
O3B B3B C35 C36 157(7) . . . . ?
C34 C35 C36 C37 0.3(8) . . . . ?
B3A C35 C36 C37 175.3(6) . . . . ?
B3B C35 C36 C37 -163(4) . . . . ?
C35 C36 C37 C32 -0.9(9) . . . . ?
C33 C32 C37 C36 0.9(8) . . . . ?
C31 C32 C37 C36 -176.7(5) . . . . ?
C47 N3 C44 C45 -1.3(6) . . . . ?
B4 N3 C44 C45 179.7(5) . . . . ?
C47 N3 C44 C53 179.6(5) . . . . ?
B4 N3 C44 C53 0.7(8) . . . . ?
N3 C44 C45 C46 0.7(6) . . . . ?
C53 C44 C45 C46 179.6(6) . . . . ?
N3 C44 C45 C67 -179.3(5) . . . . ?
C53 C44 C45 C67 -0.4(10) . . . . ?
C44 C45 C46 C47 0.2(6) . . . . ?
C67 C45 C46 C47 -179.8(5) . . . . ?
C44 C45 C46 C69 178.9(5) . . . . ?
C67 C45 C46 C69 -1.1(9) . . . . ?
C44 N3 C47 C48 -176.2(5) . . . . ?
B4 N3 C47 C48 2.7(8) . . . . ?
C44 N3 C47 C46 1.5(6) . . . . ?
B4 N3 C47 C46 -179.6(5) . . . . ?
C45 C46 C47 C48 176.4(6) . . . . ?
C69 C46 C47 C48 -2.3(10) . . . . ?
C45 C46 C47 N3 -1.0(6) . . . . ?
C69 C46 C47 N3 -179.8(5) . . . . ?
N3 C47 C48 C49 0.5(8) . . . . ?
C46 C47 C48 C49 -176.7(6) . . . . ?
C47 C48 C49 N4 -1.5(8) . . . . ?
C47 C48 C49 C50 177.4(5) . . . . ?
C52 N4 C49 C48 178.4(5) . . . . ?
B4 N4 C49 C48 -0.5(8) . . . . ?
C52 N4 C49 C50 -0.7(6) . . . . ?
B4 N4 C49 C50 -179.7(5) . . . . ?
C48 C49 C50 C51 -179.0(5) . . . . ?
N4 C49 C50 C51 0.0(6) . . . . ?
C48 C49 C50 C70 0.6(9) . . . . ?
N4 C49 C50 C70 179.6(5) . . . . ?
C49 C50 C51 C52 0.7(6) . . . . ?
C70 C50 C51 C52 -178.9(5) . . . . ?
C49 C50 C51 C71 -177.7(5) . . . . ?
C70 C50 C51 C71 2.7(9) . . . . ?
C49 N4 C52 C51 1.2(6) . . . . ?
B4 N4 C52 C51 -179.9(5) . . . . ?
C49 N4 C52 C73 179.8(5) . . . . ?
B4 N4 C52 C73 -1.3(8) . . . . ?
C50 C51 C52 N4 -1.2(6) . . . . ?
C71 C51 C52 N4 177.2(5) . . . . ?
C50 C51 C52 C73 -179.5(6) . . . . ?
C71 C51 C52 C73 -1.1(10) . . . . ?
N3 C44 C53 C54 -163.0(6) . . . . ?
C45 C44 C53 C54 18.3(10) . . . . ?
C44 C53 C54 C55 179.2(6) . . . . ?
C53 C54 C55 C56 168.2(6) . . . . ?
C53 C54 C55 C60 -12.3(9) . . . . ?
C60 C55 C56 C57 4.0(8) . . . . ?
C54 C55 C56 C57 -176.4(5) . . . . ?
C55 C56 C57 C58 -1.6(8) . . . . ?
C56 C57 C58 C59 -1.2(8) . . . . ?
C56 C57 C58 B5B -160(2) . . . . ?
C56 C57 C58 B5A 171.9(6) . . . . ?
O6B B5B C58 C59 7(5) . . . . ?
O5B B5B C58 C59 -167(3) . . . . ?
O6B B5B C58 C57 166(3) . . . . ?
O5B B5B C58 C57 -8(6) . . . . ?
O6A B5A C58 C59 8.8(11) . . . . ?
O5A B5A C58 C59 -174.1(7) . . . . ?
O6A B5A C58 C57 -164.0(6) . . . . ?
O5A B5A C58 C57 13.1(11) . . . . ?
C57 C58 C59 C60 1.6(9) . . . . ?
B5B C58 C59 C60 162(2) . . . . ?
B5A C58 C59 C60 -171.4(6) . . . . ?
C58 C59 C60 C55 0.8(9) . . . . ?
C56 C55 C60 C59 -3.6(8) . . . . ?
C54 C55 C60 C59 176.9(5) . . . . ?
C46 C45 C67 C68 89.6(7) . . . . ?
C44 C45 C67 C68 -90.5(7) . . . . ?
C50 C51 C71 C72 -92.4(7) . . . . ?
C52 C51 C71 C72 89.5(7) . . . . ?
N4 C52 C73 C74 164.4(6) . . . . ?
C51 C52 C73 C74 -17.5(11) . . . . ?
C52 C73 C74 C75 -177.5(6) . . . . ?
C73 C74 C75 C80 -173.9(6) . . . . ?
C73 C74 C75 C76 7.4(9) . . . . ?
C80 C75 C76 C77 2.8(10) . . . . ?
C74 C75 C76 C77 -178.5(6) . . . . ?
C75 C76 C77 C78 1.3(11) . . . . ?
C76 C77 C78 C79 -5.3(10) . . . . ?
C76 C77 C78 B6A 174.7(7) . . . . ?
C76 C77 C78 B6B 161(4) . . . . ?
O7A B6A C78 C79 -165.6(6) . . . . ?
O8A B6A C78 C79 19.2(10) . . . . ?
O7A B6A C78 C77 14.3(9) . . . . ?
O8A B6A C78 C77 -160.8(7) . . . . ?
O7B B6B C78 C79 155(4) . . . . ?
O8B B6B C78 C79 -60(7) . . . . ?
O7B B6B C78 C77 -12(7) . . . . ?
O8B B6B C78 C77 134(4) . . . . ?
C77 C78 C79 C80 5.2(10) . . . . ?
B6A C78 C79 C80 -174.8(6) . . . . ?
B6B C78 C79 C80 -163(3) . . . . ?
C76 C75 C80 C79 -2.8(10) . . . . ?
C74 C75 C80 C79 178.4(6) . . . . ?
C78 C79 C80 C75 -1.3(11) . . . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_Compound8_AT011_AA5
_database_code_depnum_ccdc_archive 'CCDC 2328992'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Marys University
Canada
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;

#============================================================================== 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 B3 F2 N2 O4, C2 H3 N, H2 O'
_chemical_formula_sum            'C33 H38 B3 F2 N3 O5'
_chemical_formula_weight         627.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2401(4)
_cell_length_b                   11.9427(5)
_cell_length_c                   12.9055(5)
_cell_angle_alpha                105.5262(14)
_cell_angle_beta                 94.7259(13)
_cell_angle_gamma                104.8100(14)
_cell_volume                     1592.44(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9181
_cell_measurement_theta_min      2.8311
_cell_measurement_theta_max      33.0553

_exptl_crystal_description       'thick plate'
_exptl_crystal_colour            'dark green-blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_source            'microfocus sealed tube'
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            158612
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.082
_diffrn_reflns_theta_max         33.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12136
_reflns_number_gt                9325
_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       'Bruker Instrument Service v8.5.0.11 RC8'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0831P)²+0.6404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12136
_refine_ls_number_parameters     631
_refine_ls_number_restraints     974
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1580
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.109
_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 0.58852(13) 0.35934(13) 0.34477(11) 0.0291(2) Uani 1 1 d D . . . .
F1A F 0.6417(8) 0.3064(8) 0.4146(6) 0.0318(8) Uani 0.70(5) 1 d D U P A 1
F2A F 0.5483(5) 0.4519(5) 0.4109(5) 0.0315(9) Uani 0.70(5) 1 d D U P A 1
F1B F 0.638(2) 0.320(3) 0.4231(19) 0.043(3) Uani 0.30(5) 1 d D U P A 2
F2B F 0.532(3) 0.4482(15) 0.391(3) 0.050(3) Uani 0.30(5) 1 d D U P A 2
N1 N 0.48087(10) 0.26012(10) 0.26207(8) 0.02750(19) Uani 1 1 d . . . . .
N2 N 0.68609(10) 0.41246(9) 0.27974(8) 0.02750(19) Uani 1 1 d . . . . .
N3 N 0.6069(2) 0.16247(19) 0.6163(2) 0.0705(5) Uani 1 1 d . . . . .
C1 C 0.37360(12) 0.19132(12) 0.28354(11) 0.0299(2) Uani 1 1 d D . . . .
C2 C 0.30256(12) 0.10859(12) 0.18362(11) 0.0327(2) Uani 1 1 d D . . . .
C3 C 0.37158(13) 0.12668(12) 0.10150(11) 0.0322(2) Uani 1 1 d . . . . .
C4 C 0.48144(12) 0.22174(11) 0.15087(10) 0.0289(2) Uani 1 1 d . . . . .
C5 C 0.57830(12) 0.27771(11) 0.10480(10) 0.0300(2) Uani 1 1 d . . . . .
H5 H 0.575704 0.249941 0.028217 0.036 Uiso 1 1 calc R U . . .
C6 C 0.67780(12) 0.37225(11) 0.16718(10) 0.0283(2) Uani 1 1 d . . . . .
C7 C 0.78244(13) 0.44436(12) 0.13651(10) 0.0313(2) Uani 1 1 d . . . . .
C8 C 0.85310(13) 0.52930(12) 0.23123(11) 0.0312(2) Uani 1 1 d D . . . .
C9 C 0.79314(12) 0.50531(11) 0.31983(10) 0.0285(2) Uani 1 1 d . . . . .
C10A C 0.35174(15) 0.20975(16) 0.39637(13) 0.0286(3) Uani 0.8861(18) 1 d D U P
B 1
H10A H 0.398036 0.284043 0.449014 0.034 Uiso 0.8861(18) 1 calc R U P B 1
C11A C 0.27083(14) 0.12888(14) 0.43040(12) 0.0319(3) Uani 0.8861(18) 1 d D U P
B 1
H11A H 0.223032 0.056500 0.376157 0.038 Uiso 0.8861(18) 1 calc R U P B 1
C12A C 0.24845(15) 0.14040(15) 0.54223(13) 0.0297(3) Uani 0.8861(18) 1 d D U P
B 1
C13A C 0.15420(14) 0.04763(15) 0.55908(13) 0.0340(3) Uani 0.8861(18) 1 d D U P
B 1
H13A H 0.107714 -0.019056 0.498693 0.041 Uiso 0.8861(18) 1 calc R U P B 1
C14A C 0.12814(16) 0.05224(16) 0.66314(14) 0.0361(3) Uani 0.8861(18) 1 d D U P
B 1
H14A H 0.062512 -0.009888 0.673537 0.043 Uiso 0.8861(18) 1 calc R U P B 1
C15A C 0.19806(18) 0.14774(18) 0.75201(14) 0.0337(3) Uani 0.8861(18) 1 d D U P
B 1
H15A H 0.179397 0.149993 0.822879 0.040 Uiso 0.8861(18) 1 calc R U P B 1
C16A C 0.29574(17) 0.24109(17) 0.73965(14) 0.0306(3) Uani 0.8861(18) 1 d D U P
B 1
C17A C 0.31794(14) 0.23626(14) 0.63383(12) 0.0300(3) Uani 0.8861(18) 1 d D U P
B 1
H17A H 0.381974 0.299671 0.623309 0.036 Uiso 0.8861(18) 1 calc R U P B 1
B2A B 0.3777(2) 0.3435(2) 0.84329(19) 0.0354(4) Uani 0.8861(18) 1 d D U P B 1
O1A O 0.3369(4) 0.3454(4) 0.9403(2) 0.0452(5) Uani 0.8861(18) 1 d D U P B 1
HO1A H 0.388(3) 0.406(2) 0.9978(19) 0.068 Uiso 0.8861(18) 1 d D U P B 1
O2A O 0.48760(14) 0.42653(14) 0.84576(14) 0.0457(3) Uani 0.8861(18) 1 d D U P B
1
HO2A H 0.519(3) 0.428(3) 0.7834(17) 0.068 Uiso 0.8861(18) 1 d D U P B 1
O5A O 0.61579(12) 0.42660(12) 0.65484(11) 0.0426(3) Uani 0.8861(18) 1 d D U P B
1
HO5A H 0.617(3) 0.3481(17) 0.628(2) 0.064 Uiso 0.8861(18) 1 d D U P B 1
HO5B H 0.574(3) 0.443(3) 0.5990(19) 0.064 Uiso 0.8861(18) 1 d D U P B 1
B3A B 0.8447(2) 0.6961(2) 0.87285(17) 0.0322(4) Uani 0.8861(18) 1 d D U P B 1
O3A O 0.73104(13) 0.61032(13) 0.84188(12) 0.0373(3) Uani 0.8861(18) 1 d D U P B
1
HO3A H 0.708(3) 0.556(2) 0.7724(16) 0.056 Uiso 0.8861(18) 1 d D U P B 1
O4A O 0.87829(15) 0.75986(16) 0.97950(11) 0.0425(3) Uani 0.8861(18) 1 d D U P B
1
HO4A H 0.812(2) 0.732(3) 1.012(2) 0.064 Uiso 0.8861(18) 1 d D U P B 1
C10B C 0.3186(13) 0.1673(14) 0.3666(9) 0.036(2) Uani 0.1139(18) 1 d D U P B 2
H10B H 0.243018 0.103683 0.352434 0.044 Uiso 0.1139(18) 1 calc R U P B 2
C11B C 0.3687(11) 0.2311(11) 0.4668(8) 0.0328(17) Uani 0.1139(18) 1 d D U P B 2
H11B H 0.443624 0.294938 0.478592 0.039 Uiso 0.1139(18) 1 calc R U P B 2
C12B C 0.3158(10) 0.2097(11) 0.5615(8) 0.0352(18) Uani 0.1139(18) 1 d D U P B 2
C13B C 0.2109(12) 0.1123(12) 0.5517(10) 0.0327(19) Uani 0.1139(18) 1 d D U P B
2
H13B H 0.171549 0.057893 0.481952 0.039 Uiso 0.1139(18) 1 calc R U P B 2
C14B C 0.1649(12) 0.0957(12) 0.6439(9) 0.0381(18) Uani 0.1139(18) 1 d D U P B 2
H14B H 0.093457 0.030831 0.640216 0.046 Uiso 0.1139(18) 1 calc R U P B 2
C15B C 0.2289(13) 0.1794(13) 0.7433(10) 0.033(2) Uani 0.1139(18) 1 d D U P B 2
H15B H 0.196042 0.166749 0.806078 0.040 Uiso 0.1139(18) 1 calc R U P B 2
C16B C 0.3334(13) 0.2782(13) 0.7629(9) 0.034(2) Uani 0.1139(18) 1 d D U P B 2
C17B C 0.3763(12) 0.2885(11) 0.6651(8) 0.0345(19) Uani 0.1139(18) 1 d D U P B 2
H17B H 0.449489 0.351656 0.669424 0.041 Uiso 0.1139(18) 1 calc R U P B 2
B2B B 0.3996(15) 0.3659(16) 0.8778(12) 0.034(2) Uani 0.1139(18) 1 d D U P B 2
O1B O 0.342(3) 0.353(3) 0.9626(16) 0.041(4) Uani 0.1139(18) 1 d D U P B 2
HO1C H 0.377856 0.415016 1.018855 0.062 Uiso 0.1139(18) 1 d R U P B 2
O2B O 0.5128(10) 0.4543(10) 0.9006(9) 0.046(2) Uani 0.1139(18) 1 d D U P B 2
HO2D H 0.534825 0.492860 0.850578 0.070 Uiso 0.0569(9) 1 d R U P B 2
HO2C H 0.521395 0.498200 0.970388 0.070 Uiso 0.0569(9) 1 d R U P B 2
O5B O 0.6937(14) 0.3811(13) 0.6272(11) 0.063(3) Uani 0.1139(18) 1 d . U P B 2
HO5C H 0.663299 0.388459 0.562922 0.095 Uiso 0.1139(18) 1 d R U P B 2
HO5D H 0.659289 0.308619 0.636333 0.095 Uiso 0.1139(18) 1 d R U P B 2
B3B B 0.8183(17) 0.6684(18) 0.8519(14) 0.030(2) Uani 0.1139(18) 1 d D U P B 2
O3B O 0.6967(18) 0.5759(18) 0.8073(11) 0.070(4) Uani 0.1139(18) 1 d . U P B 2
HO3C H 0.659724 0.547618 0.859302 0.105 Uiso 0.0569(9) 1 d R U P B 2
HO3D H 0.701605 0.514876 0.749592 0.105 Uiso 0.0569(9) 1 d R U P B 2
O4B O 0.8384(14) 0.7150(13) 0.9560(10) 0.050(3) Uani 0.1139(18) 1 d . U P B 2
HO4C H 0.769623 0.686125 0.982050 0.076 Uiso 0.1139(18) 1 d R U P B 2
C18A C 0.17512(14) 0.02016(14) 0.16475(14) 0.0362(3) Uani 0.934(3) 1 d D U P C
1
H18A H 0.127953 0.017821 0.095563 0.043 Uiso 0.934(3) 1 calc R U P C 1
H18B H 0.130022 0.049253 0.224322 0.043 Uiso 0.934(3) 1 calc R U P C 1
C19A C 0.17856(18) -0.10810(15) 0.15941(17) 0.0473(4) Uani 0.934(3) 1 d D U P C
1
H19A H 0.228343 -0.135316 0.104243 0.071 Uiso 0.934(3) 1 calc R U P C 1
H19B H 0.093449 -0.163082 0.139945 0.071 Uiso 0.934(3) 1 calc R U P C 1
H19C H 0.216096 -0.108311 0.230620 0.071 Uiso 0.934(3) 1 calc R U P C 1
C18B C 0.2131(18) -0.0291(14) 0.155(2) 0.039(3) Uani 0.066(3) 1 d D U P C 2
H18C H 0.237923 -0.085405 0.094990 0.047 Uiso 0.066(3) 1 calc R U P C 2
H18D H 0.211856 -0.059031 0.219350 0.047 Uiso 0.066(3) 1 calc R U P C 2
C19B C 0.088(2) -0.011(2) 0.120(2) 0.047(4) Uani 0.066(3) 1 d D U P C 2
H19D H 0.064602 0.042165 0.181694 0.070 Uiso 0.066(3) 1 calc R U P C 2
H19E H 0.023985 -0.089590 0.093906 0.070 Uiso 0.066(3) 1 calc R U P C 2
H19F H 0.095280 0.026650 0.060623 0.070 Uiso 0.066(3) 1 calc R U P C 2
C20 C 0.33768(16) 0.05958(14) -0.01735(12) 0.0412(3) Uani 1 1 d . . . . .
H20A H 0.358945 -0.017165 -0.031231 0.062 Uiso 1 1 calc R U . . .
H20B H 0.383891 0.109017 -0.058676 0.062 Uiso 1 1 calc R U . . .
H20C H 0.247940 0.042839 -0.040135 0.062 Uiso 1 1 calc R U . . .
C21 C 0.80834(16) 0.42979(14) 0.02278(12) 0.0399(3) Uani 1 1 d . . . . .
H21A H 0.846200 0.509795 0.014445 0.060 Uiso 1 1 calc R U . . .
H21B H 0.730105 0.389903 -0.028583 0.060 Uiso 1 1 calc R U . . .
H21C H 0.865725 0.380088 0.007825 0.060 Uiso 1 1 calc R U . . .
C22A C 0.96624(14) 0.63119(12) 0.23625(12) 0.0316(3) Uani 0.934(3) 1 d D U P C
1
H22A H 0.971585 0.700768 0.300566 0.038 Uiso 0.934(3) 1 calc R U P C 1
H22B H 0.956220 0.657782 0.170507 0.038 Uiso 0.934(3) 1 calc R U P C 1
C23A C 1.08782(15) 0.59711(15) 0.24337(15) 0.0391(3) Uani 0.934(3) 1 d D U P C
1
H23A H 1.099439 0.572220 0.309052 0.059 Uiso 0.934(3) 1 calc R U P C 1
H23B H 1.157707 0.667340 0.246757 0.059 Uiso 0.934(3) 1 calc R U P C 1
H23C H 1.084439 0.529864 0.178885 0.059 Uiso 0.934(3) 1 calc R U P C 1
C22B C 1.0011(13) 0.5723(17) 0.2338(19) 0.035(3) Uani 0.066(3) 1 d D U P C 2
H22C H 1.046795 0.563992 0.298917 0.042 Uiso 0.066(3) 1 calc R U P C 2
H22D H 1.025115 0.524971 0.167553 0.042 Uiso 0.066(3) 1 calc R U P C 2
C23B C 1.027(3) 0.7048(18) 0.238(2) 0.048(5) Uani 0.066(3) 1 d D U P C 2
H23D H 1.035666 0.712598 0.165129 0.072 Uiso 0.066(3) 1 calc R U P C 2
H23E H 1.103470 0.753026 0.288824 0.072 Uiso 0.066(3) 1 calc R U P C 2
H23F H 0.956786 0.734161 0.262576 0.072 Uiso 0.066(3) 1 calc R U P C 2
C24 C 0.82915(13) 0.56190(11) 0.43555(10) 0.0314(2) Uani 1 1 d . . . . .
H24 H 0.766686 0.547886 0.479693 0.038 Uiso 1 1 calc R U . . .
C25 C 0.94309(13) 0.63266(12) 0.48653(10) 0.0315(2) Uani 1 1 d . . . . .
H25 H 1.004544 0.650315 0.442298 0.038 Uiso 1 1 calc R U . . .
C26 C 0.98061(12) 0.68489(11) 0.60444(10) 0.0295(2) Uani 1 1 d . . . . .
C27 C 0.89735(12) 0.67072(11) 0.67802(10) 0.0300(2) Uani 1 1 d . . . . .
H27 H 0.812084 0.627858 0.650511 0.036 Uiso 1 1 calc R U . . .
C28 C 0.93576(13) 0.71767(12) 0.79072(11) 0.0317(2) Uani 1 1 d D . . . .
C29 C 1.06186(14) 0.78238(13) 0.82961(11) 0.0371(3) Uani 1 1 d . . . . .
H29 H 1.089944 0.816562 0.905855 0.045 Uiso 1 1 calc R U . . .
C30 C 1.14571(14) 0.79689(14) 0.75795(12) 0.0397(3) Uani 1 1 d . . . . .
H30 H 1.230918 0.840140 0.785325 0.048 Uiso 1 1 calc R U . . .
C31 C 1.10563(13) 0.74840(13) 0.64614(12) 0.0358(3) Uani 1 1 d . . . . .
H31 H 1.163833 0.758543 0.597607 0.043 Uiso 1 1 calc R U . . .
C32 C 0.53778(18) 0.08763(18) 0.63996(18) 0.0518(4) Uani 1 1 d . . . . .
C33 C 0.44923(19) -0.00586(18) 0.66947(18) 0.0527(4) Uani 1 1 d . . . . .
H33A H 0.374093 0.019202 0.683335 0.079 Uiso 1 1 calc R U . . .
H33B H 0.486846 -0.017991 0.735334 0.079 Uiso 1 1 calc R U . . .
H33C H 0.426945 -0.081942 0.609663 0.079 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 F1B 1.362(12) . ?
B1 F2B 1.399(11) . ?
B1 F2A 1.404(4) . ?
B1 F1A 1.407(5) . ?
B1 N1 1.5442(17) . ?
B1 N2 1.5461(17) . ?
N1 C1 1.3697(16) . ?
N1 C4 1.3858(16) . ?
N2 C9 1.3614(15) . ?
N2 C6 1.3896(15) . ?
N3 C32 1.151(3) . ?
C1 C10B 1.340(11) . ?
C1 C2 1.4218(18) . ?
C1 C10A 1.464(2) . ?
C2 C3 1.394(2) . ?
C2 C18A 1.5026(19) . ?
C2 C18B 1.618(14) . ?
C3 C4 1.4093(17) . ?
C3 C20 1.493(2) . ?
C4 C5 1.3903(18) . ?
C5 C6 1.3760(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.4223(17) . ?
C7 C8 1.3850(18) . ?
C7 C21 1.4929(18) . ?
C8 C9 1.4309(17) . ?
C8 C22A 1.5018(18) . ?
C8 C22B 1.606(14) . ?
C9 C24 1.4390(17) . ?
C10A C11A 1.340(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.462(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.401(2) . ?
C12A C17A 1.409(2) . ?
C13A C14A 1.388(2) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.388(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.404(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.397(2) . ?
C16A B2A 1.574(3) . ?
C17A H17A 0.9500 . ?
B2A O2A 1.364(2) . ?
B2A O1A 1.365(3) . ?
O1A HO1A 0.912(16) . ?
O2A HO2A 0.906(16) . ?
O5A HO5A 0.912(16) . ?
O5A HO5B 0.921(16) . ?
B3A O4A 1.350(2) . ?
B3A O3A 1.367(3) . ?
B3A C28 1.558(3) . ?
O3A HO3A 0.927(16) . ?
O4A HO4A 0.917(16) . ?
C10B C11B 1.305(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.456(12) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.399(11) . ?
C12B C17B 1.409(11) . ?
C13B C14B 1.378(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.398(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.412(11) . ?
C16B B2B 1.560(14) . ?
C17B H17B 0.9500 . ?
B2B O1B 1.340(15) . ?
B2B O2B 1.381(14) . ?
O1B HO1C 0.8650 . ?
O2B HO2D 0.9035 . ?
O2B HO2C 0.8962 . ?
O5B HO5C 0.9058 . ?
O5B HO5D 0.8969 . ?
B3B O4B 1.28(2) . ?
B3B O3B 1.48(2) . ?
B3B C28 1.655(15) . ?
O3B HO3C 0.9119 . ?
O3B HO3D 0.9088 . ?
O4B HO4C 0.8938 . ?
C18A C19A 1.525(2) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18B C19B 1.528(18) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22A C23A 1.525(2) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C22B C23B 1.519(18) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24 C25 1.3407(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.4608(18) . ?
C25 H25 0.9500 . ?
C26 C31 1.3970(19) . ?
C26 C27 1.3992(18) . ?
C27 C28 1.3972(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.405(2) . ?
C29 C30 1.385(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.451(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1B B1 F2B 110.4(10) . . ?
F2A B1 F1A 106.9(4) . . ?
F1B B1 N1 113.4(11) . . ?
F2B B1 N1 103.2(15) . . ?
F2A B1 N1 112.7(3) . . ?
F1A B1 N1 108.9(4) . . ?
F1B B1 N2 113.0(11) . . ?
F2B B1 N2 108.5(8) . . ?
F2A B1 N2 110.3(3) . . ?
F1A B1 N2 110.4(4) . . ?
N1 B1 N2 107.72(10) . . ?
C1 N1 C4 108.20(10) . . ?
C1 N1 B1 127.66(11) . . ?
C4 N1 B1 124.06(10) . . ?
C9 N2 C6 107.74(10) . . ?
C9 N2 B1 127.47(10) . . ?
C6 N2 B1 124.79(10) . . ?
C10B C1 N1 141.5(6) . . ?
C10B C1 C2 109.3(6) . . ?
N1 C1 C2 108.72(11) . . ?
N1 C1 C10A 119.55(12) . . ?
C2 C1 C10A 131.71(12) . . ?
C3 C2 C1 107.03(11) . . ?
C3 C2 C18A 124.53(13) . . ?
C1 C2 C18A 128.39(13) . . ?
C3 C2 C18B 112.7(10) . . ?
C1 C2 C18B 131.3(9) . . ?
C2 C3 C4 107.38(11) . . ?
C2 C3 C20 127.34(12) . . ?
C4 C3 C20 125.28(13) . . ?
N1 C4 C5 121.03(11) . . ?
N1 C4 C3 108.64(11) . . ?
C5 C4 C3 130.30(12) . . ?
C6 C5 C4 121.75(11) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 N2 120.45(11) . . ?
C5 C6 C7 130.70(12) . . ?
N2 C6 C7 108.85(11) . . ?
C8 C7 C6 107.04(11) . . ?
C8 C7 C21 127.45(12) . . ?
C6 C7 C21 125.50(12) . . ?
C7 C8 C9 107.05(11) . . ?
C7 C8 C22A 125.19(12) . . ?
C9 C8 C22A 127.65(12) . . ?
C7 C8 C22B 116.7(8) . . ?
C9 C8 C22B 125.4(8) . . ?
N2 C9 C8 109.25(11) . . ?
N2 C9 C24 120.16(11) . . ?
C8 C9 C24 130.59(11) . . ?
C11A C10A C1 124.42(15) . . ?
C11A C10A H10A 117.8 . . ?
C1 C10A H10A 117.8 . . ?
C10A C11A C12A 126.81(15) . . ?
C10A C11A H11A 116.6 . . ?
C12A C11A H11A 116.6 . . ?
C13A C12A C17A 118.25(14) . . ?
C13A C12A C11A 117.46(15) . . ?
C17A C12A C11A 124.26(14) . . ?
C14A C13A C12A 120.63(15) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C13A C14A C15A 119.93(16) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 121.56(16) . . ?
C14A C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C17A C16A C15A 117.45(17) . . ?
C17A C16A B2A 122.68(16) . . ?
C15A C16A B2A 119.84(15) . . ?
C16A C17A C12A 122.13(15) . . ?
C16A C17A H17A 118.9 . . ?
C12A C17A H17A 118.9 . . ?
O2A B2A O1A 117.3(2) . . ?
O2A B2A C16A 126.26(18) . . ?
O1A B2A C16A 116.4(2) . . ?
B2A O1A HO1A 113(2) . . ?
B2A O2A HO2A 120(2) . . ?
HO5A O5A HO5B 106(3) . . ?
O4A B3A O3A 117.36(18) . . ?
O4A B3A C28 120.34(17) . . ?
O3A B3A C28 122.25(16) . . ?
B3A O3A HO3A 121(2) . . ?
B3A O4A HO4A 105(2) . . ?
C11B C10B C1 120.1(11) . . ?
C11B C10B H10B 119.9 . . ?
C1 C10B H10B 119.9 . . ?
C10B C11B C12B 123.5(11) . . ?
C10B C11B H11B 118.2 . . ?
C12B C11B H11B 118.2 . . ?
C13B C12B C17B 120.3(10) . . ?
C13B C12B C11B 121.8(9) . . ?
C17B C12B C11B 117.9(9) . . ?
C14B C13B C12B 119.6(11) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C13B C14B C15B 116.4(11) . . ?
C13B C14B H14B 121.8 . . ?
C15B C14B H14B 121.8 . . ?
C16B C15B C14B 129.1(12) . . ?
C16B C15B H15B 115.5 . . ?
C14B C15B H15B 115.5 . . ?
C15B C16B C17B 111.3(10) . . ?
C15B C16B B2B 125.3(10) . . ?
C17B C16B B2B 123.4(11) . . ?
C12B C17B C16B 123.3(10) . . ?
C12B C17B H17B 118.4 . . ?
C16B C17B H17B 118.4 . . ?
O1B B2B O2B 116.8(15) . . ?
O1B B2B C16B 117.0(14) . . ?
O2B B2B C16B 126.2(12) . . ?
B2B O1B HO1C 108.9 . . ?
B2B O2B HO2D 118.9 . . ?
B2B O2B HO2C 106.6 . . ?
HO2D O2B HO2C 119.1 . . ?
HO5C O5B HO5D 113.7 . . ?
O4B B3B O3B 114.8(13) . . ?
O4B B3B C28 114.5(13) . . ?
O3B B3B C28 130.7(13) . . ?
B3B O3B HO3C 112.8 . . ?
B3B O3B HO3D 112.1 . . ?
HO3C O3B HO3D 112.3 . . ?
B3B O4B HO4C 108.7 . . ?
C2 C18A C19A 113.17(14) . . ?
C2 C18A H18A 108.9 . . ?
C19A C18A H18A 108.9 . . ?
C2 C18A H18B 108.9 . . ?
C19A C18A H18B 108.9 . . ?
H18A C18A H18B 107.8 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C19B C18B C2 100.0(14) . . ?
C19B C18B H18C 111.8 . . ?
C2 C18B H18C 111.8 . . ?
C19B C18B H18D 111.8 . . ?
C2 C18B H18D 111.8 . . ?
H18C C18B H18D 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C3 C20 H20A 109.5 . . ?
C3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C22A C23A 113.58(12) . . ?
C8 C22A H22A 108.9 . . ?
C23A C22A H22A 108.9 . . ?
C8 C22A H22B 108.9 . . ?
C23A C22A H22B 108.9 . . ?
H22A C22A H22B 107.7 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C23B C22B C8 103.0(15) . . ?
C23B C22B H22C 111.2 . . ?
C8 C22B H22C 111.2 . . ?
C23B C22B H22D 111.2 . . ?
C8 C22B H22D 111.2 . . ?
H22C C22B H22D 109.1 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C25 C24 C9 125.75(12) . . ?
C25 C24 H24 117.1 . . ?
C9 C24 H24 117.1 . . ?
C24 C25 C26 125.44(12) . . ?
C24 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C31 C26 C27 118.31(12) . . ?
C31 C26 C25 118.86(12) . . ?
C27 C26 C25 122.79(12) . . ?
C28 C27 C26 122.03(12) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C27 C28 C29 118.04(13) . . ?
C27 C28 B3A 122.10(14) . . ?
C29 C28 B3A 119.82(14) . . ?
C27 C28 B3B 108.8(7) . . ?
C29 C28 B3B 132.7(7) . . ?
C30 C29 C28 120.71(13) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.25(14) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.65(13) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N3 C32 C33 179.1(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
F1B B1 N1 C1 55.7(14) . . . . ?
F2B B1 N1 C1 -63.8(11) . . . . ?
F2A B1 N1 C1 -56.6(4) . . . . ?
F1A B1 N1 C1 61.8(4) . . . . ?
N2 B1 N1 C1 -178.46(12) . . . . ?
F1B B1 N1 C4 -120.8(14) . . . . ?
F2B B1 N1 C4 119.7(11) . . . . ?
F2A B1 N1 C4 126.9(3) . . . . ?
F1A B1 N1 C4 -114.7(4) . . . . ?
N2 B1 N1 C4 5.03(17) . . . . ?
F1B B1 N2 C9 -56.8(14) . . . . ?
F2B B1 N2 C9 65.9(18) . . . . ?
F2A B1 N2 C9 53.7(3) . . . . ?
F1A B1 N2 C9 -64.2(4) . . . . ?
N1 B1 N2 C9 177.05(12) . . . . ?
F1B B1 N2 C6 123.6(14) . . . . ?
F2B B1 N2 C6 -113.6(18) . . . . ?
F2A B1 N2 C6 -125.9(3) . . . . ?
F1A B1 N2 C6 116.3(4) . . . . ?
N1 B1 N2 C6 -2.46(17) . . . . ?
C4 N1 C1 C10B 169.9(11) . . . . ?
B1 N1 C1 C10B -7.0(11) . . . . ?
C4 N1 C1 C2 -1.18(15) . . . . ?
B1 N1 C1 C2 -178.14(12) . . . . ?
C4 N1 C1 C10A 177.45(12) . . . . ?
B1 N1 C1 C10A 0.5(2) . . . . ?
C10B C1 C2 C3 -172.4(7) . . . . ?
N1 C1 C2 C3 1.79(15) . . . . ?
C10A C1 C2 C3 -176.62(14) . . . . ?
N1 C1 C2 C18A -176.01(14) . . . . ?
C10A C1 C2 C18A 5.6(3) . . . . ?
C10B C1 C2 C18B -28.6(14) . . . . ?
N1 C1 C2 C18B 145.5(11) . . . . ?
C1 C2 C3 C4 -1.67(15) . . . . ?
C18A C2 C3 C4 176.23(13) . . . . ?
C18B C2 C3 C4 -152.9(7) . . . . ?
C1 C2 C3 C20 178.51(14) . . . . ?
C18A C2 C3 C20 -3.6(2) . . . . ?
C18B C2 C3 C20 27.3(8) . . . . ?
C1 N1 C4 C5 178.40(12) . . . . ?
B1 N1 C4 C5 -4.51(19) . . . . ?
C1 N1 C4 C3 0.13(15) . . . . ?
B1 N1 C4 C3 177.22(12) . . . . ?
C2 C3 C4 N1 0.99(15) . . . . ?
C20 C3 C4 N1 -179.19(13) . . . . ?
C2 C3 C4 C5 -177.07(14) . . . . ?
C20 C3 C4 C5 2.7(2) . . . . ?
N1 C4 C5 C6 0.6(2) . . . . ?
C3 C4 C5 C6 178.49(14) . . . . ?
C4 C5 C6 N2 1.9(2) . . . . ?
C4 C5 C6 C7 -177.13(14) . . . . ?
C9 N2 C6 C5 179.67(12) . . . . ?
B1 N2 C6 C5 -0.7(2) . . . . ?
C9 N2 C6 C7 -1.07(15) . . . . ?
B1 N2 C6 C7 178.52(12) . . . . ?
C5 C6 C7 C8 178.44(14) . . . . ?
N2 C6 C7 C8 -0.71(15) . . . . ?
C5 C6 C7 C21 -1.1(2) . . . . ?
N2 C6 C7 C21 179.72(13) . . . . ?
C6 C7 C8 C9 2.13(15) . . . . ?
C21 C7 C8 C9 -178.32(14) . . . . ?
C6 C7 C8 C22A -174.31(13) . . . . ?
C21 C7 C8 C22A 5.3(2) . . . . ?
C6 C7 C8 C22B 148.5(8) . . . . ?
C21 C7 C8 C22B -32.0(8) . . . . ?
C6 N2 C9 C8 2.41(15) . . . . ?
B1 N2 C9 C8 -177.17(12) . . . . ?
C6 N2 C9 C24 -177.38(12) . . . . ?
B1 N2 C9 C24 3.0(2) . . . . ?
C7 C8 C9 N2 -2.87(16) . . . . ?
C22A C8 C9 N2 173.45(13) . . . . ?
C22B C8 C9 N2 -145.5(9) . . . . ?
C7 C8 C9 C24 176.90(14) . . . . ?
C22A C8 C9 C24 -6.8(2) . . . . ?
C22B C8 C9 C24 34.3(9) . . . . ?
N1 C1 C10A C11A -160.76(15) . . . . ?
C2 C1 C10A C11A 17.5(3) . . . . ?
C1 C10A C11A C12A 177.61(15) . . . . ?
C10A C11A C12A C13A 176.52(16) . . . . ?
C10A C11A C12A C17A -5.6(3) . . . . ?
C17A C12A C13A C14A 1.7(2) . . . . ?
C11A C12A C13A C14A 179.72(15) . . . . ?
C12A C13A C14A C15A -1.8(3) . . . . ?
C13A C14A C15A C16A 0.0(3) . . . . ?
C14A C15A C16A C17A 1.8(3) . . . . ?
C14A C15A C16A B2A -176.38(18) . . . . ?
C15A C16A C17A C12A -1.8(2) . . . . ?
B2A C16A C17A C12A 176.29(16) . . . . ?
C13A C12A C17A C16A 0.1(2) . . . . ?
C11A C12A C17A C16A -177.75(15) . . . . ?
C17A C16A B2A O2A -10.4(3) . . . . ?
C15A C16A B2A O2A 167.7(2) . . . . ?
C17A C16A B2A O1A 172.5(3) . . . . ?
C15A C16A B2A O1A -9.4(4) . . . . ?
N1 C1 C10B C11B 8(2) . . . . ?
C2 C1 C10B C11B 179.0(12) . . . . ?
C1 C10B C11B C12B -179.1(12) . . . . ?
C10B C11B C12B C13B 5(2) . . . . ?
C10B C11B C12B C17B -177.4(14) . . . . ?
C17B C12B C13B C14B 2(2) . . . . ?
C11B C12B C13B C14B 179.7(13) . . . . ?
C12B C13B C14B C15B 0(2) . . . . ?
C13B C14B C15B C16B 0(3) . . . . ?
C14B C15B C16B C17B -1(2) . . . . ?
C14B C15B C16B B2B -179.1(17) . . . . ?
C13B C12B C17B C16B -3(2) . . . . ?
C11B C12B C17B C16B 179.2(13) . . . . ?
C15B C16B C17B C12B 2(2) . . . . ?
B2B C16B C17B C12B -179.5(15) . . . . ?
C15B C16B B2B O1B -8(3) . . . . ?
C17B C16B B2B O1B 174(3) . . . . ?
C15B C16B B2B O2B 170.6(18) . . . . ?
C17B C16B B2B O2B -8(3) . . . . ?
C3 C2 C18A C19A 85.54(19) . . . . ?
C1 C2 C18A C19A -97.02(19) . . . . ?
C3 C2 C18B C19B -101.6(17) . . . . ?
C1 C2 C18B C19B 116.2(15) . . . . ?
C7 C8 C22A C23A -89.67(18) . . . . ?
C9 C8 C22A C23A 94.64(18) . . . . ?
C7 C8 C22B C23B 113.3(15) . . . . ?
C9 C8 C22B C23B -107.2(15) . . . . ?
N2 C9 C24 C25 163.45(14) . . . . ?
C8 C9 C24 C25 -16.3(2) . . . . ?
C9 C24 C25 C26 -176.76(13) . . . . ?
C24 C25 C26 C31 174.57(14) . . . . ?
C24 C25 C26 C27 -3.3(2) . . . . ?
C31 C26 C27 C28 -0.2(2) . . . . ?
C25 C26 C27 C28 177.70(12) . . . . ?
C26 C27 C28 C29 1.0(2) . . . . ?
C26 C27 C28 B3A -176.67(16) . . . . ?
C26 C27 C28 B3B -172.4(8) . . . . ?
O4A B3A C28 C27 -168.17(18) . . . . ?
O3A B3A C28 C27 14.2(3) . . . . ?
O4A B3A C28 C29 14.2(3) . . . . ?
O3A B3A C28 C29 -163.37(19) . . . . ?
O4B B3B C28 C27 -173.5(14) . . . . ?
O3B B3B C28 C27 10(2) . . . . ?
O4B B3B C28 C29 14(2) . . . . ?
O3B B3B C28 C29 -162.6(17) . . . . ?
C27 C28 C29 C30 -1.2(2) . . . . ?
B3A C28 C29 C30 176.49(17) . . . . ?
B3B C28 C29 C30 170.3(10) . . . . ?
C28 C29 C30 C31 0.6(2) . . . . ?
C29 C30 C31 C26 0.2(2) . . . . ?
C27 C26 C31 C30 -0.5(2) . . . . ?
C25 C26 C31 C30 -178.40(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A^a HO1A^a O2A^a 0.912(16) 2.446(17) 3.356(3) 176(3) 2_667 yes
O2A^a HO2A^a O5A^a 0.906(16) 2.059(17) 2.955(2) 170(3) . yes
O3A^a HO3A^a O5A^a 0.927(16) 1.850(19) 2.741(2) 160(3) . yes
O4A^a HO4A^a O1A^a 0.917(16) 1.929(17) 2.839(4) 171(3) 2_667 yes
O5A^a HO5A^a N3 0.912(16) 2.152(18) 3.033(3) 162(3) . yes
O5A^a HO5B^a F2A^a 0.921(16) 2.45(2) 3.288(7) 151(2) . yes
O5A^a HO5B^a F2A^a 0.921(16) 2.10(2) 2.827(6) 135(3) 2_666 yes
O1B^b HO1C^b O2B^b 0.86 1.72 2.55(3) 159.3 2_667 yes
O1B^b HO1C^b O3B^b 0.86 2.44 2.96(2) 119.2 2_667 yes
O2B^b HO2D^b O3B^b 0.90 2.04 2.764(19) 136.7 . yes
O2B^b HO2C^b O1B^b 0.90 1.96 2.55(3) 122.4 2_667 yes
O2B^b HO2C^b O2B^b 0.90 1.72 2.58(2) 159.5 2_667 yes
O5B^b HO5C^b F1B^b 0.91 1.74 2.52(3) 142.4 . yes
O5B^b HO5D^b N3 0.90 1.63 2.504(15) 162.7 . yes
O3B^b HO3C^b O1B^b 0.91 2.29 2.96(2) 130.2 2_667 yes
O3B^b HO3C^b O2B^b 0.91 1.94 2.764(19) 148.8 . yes
O3B^b HO3D^b O5B^b 0.91 1.90 2.80(2) 174.1 . yes
O4B^b HO4C^b O1B^b 0.89 1.53 2.42(2) 174.2 2_667 yes

_refine_diff_density_max         0.529
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.057

