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

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

data_12
_database_code_depnum_ccdc_archive 'CCDC 2233647'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C39 H23 B F15 N2 P, C H2 Cl2'
_chemical_formula_sum            'C40 H25 B Cl2 F15 N2 P'
_chemical_formula_weight         931.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.1950(3)
_cell_length_b                   18.3322(4)
_cell_length_c                   19.4142(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0760(10)
_cell_angle_gamma                90.00
_cell_volume                     3847.22(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.255
_cell_measurement_theta_min      3.372
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.8774.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47599
_diffrn_reflns_theta_full        68.28
_diffrn_reflns_theta_max         68.28
_diffrn_reflns_theta_min         3.37
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                6638
_reflns_number_total             7049
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0765P)²+4.3129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1380
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01P(H01T,H01U)
2.b Aromatic/amide H refined with riding coordinates:
 C013(H013), C018(H018), C01A(H01A), C01D(H01E), C01E(H01F), C01F(H01G),
 C01G(H01H), C01H(H01I), C01J(H01M), C01K(H01N), C01L(H01O), C01O(H01S)
2.c Idealised Me refined as rotating group:
 C01B(H01B,H01C,H01D), C01I(H01J,H01K,H01L), C01M(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.36066(5) 0.57807(3) 0.29168(3) 0.01887(14) Uani 1 1 d . . .
F002 F 0.07954(12) 0.55191(7) 0.46220(6) 0.0282(3) Uani 1 1 d . . .
F003 F 0.00377(13) 0.71585(7) 0.26715(7) 0.0299(3) Uani 1 1 d . . .
F004 F -0.11274(13) 0.47203(7) 0.39322(7) 0.0327(3) Uani 1 1 d . . .
F005 F 0.37193(12) 0.78680(7) 0.38296(8) 0.0341(3) Uani 1 1 d . . .
F006 F -0.25328(13) 0.51386(8) 0.26374(8) 0.0391(3) Uani 1 1 d . . .
F007 F 0.42543(12) 0.69515(10) 0.51566(7) 0.0403(4) Uani 1 1 d . . .
F008 F -0.00437(12) 0.68581(9) 0.50236(8) 0.0399(4) Uani 1 1 d . . .
F009 F -0.04656(13) 0.78256(8) 0.39436(10) 0.0422(4) Uani 1 1 d . . .
F00A F -0.19284(14) 0.63824(8) 0.20216(8) 0.0417(4) Uani 1 1 d . . .
F00B F 0.35617(14) 0.92920(8) 0.36376(10) 0.0442(4) Uani 1 1 d . . .
F00C F 0.28680(17) 0.70924(9) 0.72180(7) 0.0450(4) Uani 1 1 d . . .
F00D F 0.04847(16) 0.70020(10) 0.64203(8) 0.0468(4) Uani 1 1 d . . .
F00E F 0.47285(15) 0.70666(11) 0.65481(8) 0.0492(4) Uani 1 1 d . . .
F00F F 0.14002(16) 1.00183(8) 0.35812(10) 0.0464(4) Uani 1 1 d . . .
F00G F -0.05821(15) 0.92545(8) 0.37581(11) 0.0493(4) Uani 1 1 d . . .
Cl00 Cl 0.69223(19) 0.78546(11) 0.53025(13) 0.1598(10) Uani 1 1 d . A 1
N00I N 0.28100(17) 0.64392(10) 0.39019(9) 0.0199(4) Uani 1 1 d . . .
N00J N 0.27056(16) 0.64048(10) 0.31429(9) 0.0205(4) Uani 1 1 d . . .
Cl1 Cl 0.7074(3) 0.93063(16) 0.47744(11) 0.2005(13) Uani 1 1 d . A 1
C00L C 0.29178(19) 0.48943(11) 0.29132(11) 0.0228(4) Uani 1 1 d . . .
C00M C 0.16347(19) 0.77525(11) 0.38960(10) 0.0209(4) Uani 1 1 d . . .
C00N C 0.01258(19) 0.57729(11) 0.39871(11) 0.0208(4) Uani 1 1 d . . .
C00O C 0.04793(18) 0.64124(11) 0.37096(11) 0.0193(4) Uani 1 1 d . . .
C00P C -0.0859(2) 0.53444(12) 0.36407(12) 0.0240(4) Uani 1 1 d . . .
C00Q C 0.50992(19) 0.57719(12) 0.35586(11) 0.0217(4) Uani 1 1 d . . .
C00R C 0.20651(19) 0.68768(11) 0.49910(11) 0.0211(4) Uani 1 1 d . . .
C00S C 0.1166(2) 0.69056(12) 0.53668(12) 0.0261(5) Uani 1 1 d . . .
C00T C 0.3258(2) 0.69361(12) 0.54327(12) 0.0254(4) Uani 1 1 d . . .
C00U C 0.2610(2) 0.81767(12) 0.38093(11) 0.0241(4) Uani 1 1 d . . .
C00V C -0.02422(19) 0.65766(11) 0.30319(11) 0.0222(4) Uani 1 1 d . . .
C00W C 0.3693(2) 0.59892(12) 0.20246(11) 0.0229(4) Uani 1 1 d . . .
C00X C -0.15652(19) 0.55469(13) 0.29775(12) 0.0267(5) Uani 1 1 d . . .
C00Y C 0.0573(2) 0.81581(12) 0.38684(12) 0.0273(5) Uani 1 1 d . . .
C00Z C 0.2623(2) 0.60750(12) 0.14554(12) 0.0263(5) Uani 1 1 d . . .
C010 C 0.3351(2) 0.42703(12) 0.26284(12) 0.0266(5) Uani 1 1 d . . .
C011 C 0.2559(2) 0.89257(12) 0.37021(12) 0.0288(5) Uani 1 1 d . . .
C012 C -0.1254(2) 0.61733(13) 0.26707(12) 0.0276(5) Uani 1 1 d . . .
C013 C 0.5376(2) 0.51609(13) 0.40164(12) 0.0286(5) Uani 1 1 d . . .
H013 H 0.4822 0.4759 0.3941 0.034 Uiso 1 1 calc R . .
C014 C 0.0476(2) 0.89028(13) 0.37642(13) 0.0317(5) Uani 1 1 d . . .
C015 C 0.1416(2) 0.69757(13) 0.61005(13) 0.0306(5) Uani 1 1 d . . .
C016 C 0.2613(2) 0.70198(13) 0.65034(12) 0.0311(5) Uani 1 1 d . . .
C017 C 0.5910(2) 0.63725(12) 0.36755(12) 0.0265(5) Uani 1 1 d . . .
C018 C 0.2734(2) 0.36167(13) 0.26591(14) 0.0334(5) Uani 1 1 d . . .
H018 H 0.3003 0.3189 0.2467 0.040 Uiso 1 1 calc R . .
C019 C 0.1484(2) 0.92918(12) 0.36796(13) 0.0319(5) Uani 1 1 d . . .
C01A C 0.4866(2) 0.59960(13) 0.18963(12) 0.0291(5) Uani 1 1 d . . .
H01A H 0.5578 0.5932 0.2283 0.035 Uiso 1 1 calc R . .
C01B C 0.1324(2) 0.60483(14) 0.15411(13) 0.0331(5) Uani 1 1 d . . .
H01B H 0.1261 0.5658 0.1874 0.050 Uiso 1 1 calc R . .
H01C H 0.0742 0.5954 0.1077 0.050 Uiso 1 1 calc R . .
H01D H 0.1123 0.6516 0.1728 0.050 Uiso 1 1 calc R . .
C01C C 0.3545(2) 0.70016(13) 0.61669(12) 0.0311(5) Uani 1 1 d . . .
C01D C 0.6986(2) 0.63246(14) 0.42374(13) 0.0320(5) Uani 1 1 d . . .
H01E H 0.7558 0.6718 0.4318 0.038 Uiso 1 1 calc R . .
C01E C 0.1918(2) 0.48431(13) 0.32080(16) 0.0378(6) Uani 1 1 d . . .
H01F H 0.1631 0.5267 0.3397 0.045 Uiso 1 1 calc R . .
C01F C 0.5007(2) 0.60941(15) 0.12156(13) 0.0377(6) Uani 1 1 d . . .
H01G H 0.5807 0.6093 0.1133 0.045 Uiso 1 1 calc R . .
C01G C 0.1744(2) 0.35680(14) 0.29603(16) 0.0385(6) Uani 1 1 d . . .
H01H H 0.1352 0.3112 0.2980 0.046 Uiso 1 1 calc R . .
C01H C 0.7235(2) 0.57251(14) 0.46742(13) 0.0356(6) Uani 1 1 d . . .
H01I H 0.7967 0.5714 0.5054 0.043 Uiso 1 1 calc R . .
C01I C 0.5706(2) 0.70605(13) 0.32420(14) 0.0344(5) Uani 1 1 d . . .
H01J H 0.6206 0.7048 0.2896 0.052 Uiso 1 1 calc R . .
H01K H 0.5949 0.7481 0.3558 0.052 Uiso 1 1 calc R . .
H01L H 0.4829 0.7102 0.2988 0.052 Uiso 1 1 calc R . .
C01J C 0.6438(2) 0.51383(14) 0.45709(13) 0.0347(5) Uani 1 1 d . . .
H01M H 0.6617 0.4725 0.4876 0.042 Uiso 1 1 calc R . .
C01K C 0.2804(2) 0.61855(14) 0.07773(13) 0.0360(6) Uani 1 1 d . . .
H01N H 0.2102 0.6257 0.0385 0.043 Uiso 1 1 calc R . .
C01L C 0.3966(3) 0.61942(16) 0.06567(13) 0.0413(6) Uani 1 1 d . . .
H01O H 0.4051 0.6269 0.0188 0.050 Uiso 1 1 calc R . .
C01M C 0.4432(3) 0.42736(14) 0.22988(16) 0.0393(6) Uani 1 1 d . . .
H01P H 0.4192 0.4518 0.1834 0.059 Uiso 1 1 calc R . .
H01Q H 0.4679 0.3770 0.2235 0.059 Uiso 1 1 calc R . .
H01R H 0.5128 0.4535 0.2613 0.059 Uiso 1 1 calc R . .
B01N B 0.1752(2) 0.68617(12) 0.41025(12) 0.0188(4) Uani 1 1 d . . .
C01O C 0.1332(3) 0.41832(14) 0.32311(19) 0.0452(7) Uani 1 1 d . . .
H01S H 0.0647 0.4155 0.3434 0.054 Uiso 1 1 calc R . .
C01P C 0.7942(4) 0.8462(4) 0.5216(3) 0.139(3) Uani 1 1 d . A 1
H01T H 0.8462 0.8265 0.4918 0.166 Uiso 1 1 calc R A 1
H01U H 0.8486 0.8590 0.5689 0.166 Uiso 1 1 calc R A 1
H00I H 0.352(3) 0.6595(14) 0.4089(14) 0.021(6) Uiso 1 1 d . . .
H00J H 0.268(2) 0.6791(16) 0.2934(14) 0.025(7) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 N00J 1.6581(18) . ?
P001 C00L 1.798(2) . ?
P001 C00Q 1.806(2) . ?
P001 C00W 1.801(2) . ?
F002 C00N 1.348(2) . ?
F003 C00V 1.356(2) . ?
F004 C00P 1.344(3) . ?
F005 C00U 1.356(3) . ?
F006 C00X 1.341(3) . ?
F007 C00T 1.358(3) . ?
F008 C00S 1.348(3) . ?
F009 C00Y 1.354(3) . ?
F00A C012 1.345(3) . ?
F00B C011 1.342(3) . ?
F00C C016 1.348(3) . ?
F00D C015 1.346(3) . ?
F00E C01C 1.344(3) . ?
F00F C019 1.345(3) . ?
F00G C014 1.346(3) . ?
Cl00 C01P 1.635(7) . ?
N00I N00J 1.449(2) . ?
N00I B01N 1.547(3) . ?
N00I H00I 0.84(3) . ?
N00J H00J 0.81(3) . ?
Cl1 C01P 1.908(9) . ?
C00L C010 1.410(3) . ?
C00L C01E 1.387(3) . ?
C00M C00U 1.386(3) . ?
C00M C00Y 1.391(3) . ?
C00M B01N 1.679(3) . ?
C00N C00O 1.390(3) . ?
C00N C00P 1.378(3) . ?
C00O C00V 1.386(3) . ?
C00O B01N 1.651(3) . ?
C00P C00X 1.375(3) . ?
C00Q C013 1.413(3) . ?
C00Q C017 1.407(3) . ?
C00R C00S 1.390(3) . ?
C00R C00T 1.391(3) . ?
C00R B01N 1.669(3) . ?
C00S C015 1.384(3) . ?
C00T C01C 1.382(3) . ?
C00U C011 1.388(3) . ?
C00V C012 1.382(3) . ?
C00W C00Z 1.412(3) . ?
C00W C01A 1.398(3) . ?
C00X C012 1.379(3) . ?
C00Y C014 1.380(3) . ?
C00Z C01B 1.507(3) . ?
C00Z C01K 1.398(3) . ?
C010 C018 1.392(3) . ?
C010 C01M 1.509(3) . ?
C011 C019 1.369(4) . ?
C013 H013 0.9500 . ?
C013 C01J 1.381(3) . ?
C014 C019 1.380(4) . ?
C015 C016 1.367(4) . ?
C016 C01C 1.368(4) . ?
C017 C01D 1.402(3) . ?
C017 C01I 1.500(3) . ?
C018 H018 0.9500 . ?
C018 C01G 1.384(4) . ?
C01A H01A 0.9500 . ?
C01A C01F 1.383(3) . ?
C01B H01B 0.9800 . ?
C01B H01C 0.9800 . ?
C01B H01D 0.9800 . ?
C01D H01E 0.9500 . ?
C01D C01H 1.372(4) . ?
C01E H01F 0.9500 . ?
C01E C01O 1.382(4) . ?
C01F H01G 0.9500 . ?
C01F C01L 1.382(4) . ?
C01G H01H 0.9500 . ?
C01G C01O 1.374(4) . ?
C01H H01I 0.9500 . ?
C01H C01J 1.378(4) . ?
C01I H01J 0.9800 . ?
C01I H01K 0.9800 . ?
C01I H01L 0.9800 . ?
C01J H01M 0.9500 . ?
C01K H01N 0.9500 . ?
C01K C01L 1.381(4) . ?
C01L H01O 0.9500 . ?
C01M H01P 0.9800 . ?
C01M H01Q 0.9800 . ?
C01M H01R 0.9800 . ?
C01O H01S 0.9500 . ?
C01P H01T 0.9900 . ?
C01P H01U 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
N00J P001 C00L 109.56(10) . . ?
N00J P001 C00Q 109.93(9) . . ?
N00J P001 C00W 107.27(10) . . ?
C00L P001 C00Q 108.27(10) . . ?
C00L P001 C00W 108.57(10) . . ?
C00W P001 C00Q 113.19(10) . . ?
N00J N00I B01N 114.41(16) . . ?
N00J N00I H00I 105.8(17) . . ?
B01N N00I H00I 115.3(18) . . ?
P001 N00J H00J 114.4(19) . . ?
N00I N00J P001 113.93(13) . . ?
N00I N00J H00J 116.9(19) . . ?
C010 C00L P001 122.96(17) . . ?
C01E C00L P001 116.81(17) . . ?
C01E C00L C010 120.2(2) . . ?
C00U C00M C00Y 112.8(2) . . ?
C00U C00M B01N 124.02(18) . . ?
C00Y C00M B01N 122.85(19) . . ?
F002 C00N C00O 119.93(18) . . ?
F002 C00N C00P 115.68(18) . . ?
C00P C00N C00O 124.32(19) . . ?
C00N C00O B01N 122.70(18) . . ?
C00V C00O C00N 113.38(19) . . ?
C00V C00O B01N 123.37(18) . . ?
F004 C00P C00N 121.17(19) . . ?
F004 C00P C00X 119.15(19) . . ?
C00X C00P C00N 119.7(2) . . ?
C013 C00Q P001 116.96(17) . . ?
C017 C00Q P001 123.12(17) . . ?
C017 C00Q C013 119.5(2) . . ?
C00S C00R C00T 112.57(19) . . ?
C00S C00R B01N 123.88(18) . . ?
C00T C00R B01N 123.25(18) . . ?
F008 C00S C00R 120.66(19) . . ?
F008 C00S C015 115.0(2) . . ?
C015 C00S C00R 124.3(2) . . ?
F007 C00T C00R 120.91(19) . . ?
F007 C00T C01C 114.3(2) . . ?
C01C C00T C00R 124.8(2) . . ?
F005 C00U C00M 120.45(19) . . ?
F005 C00U C011 114.8(2) . . ?
C00M C00U C011 124.7(2) . . ?
F003 C00V C00O 120.31(19) . . ?
F003 C00V C012 115.35(18) . . ?
C012 C00V C00O 124.3(2) . . ?
C00Z C00W P001 121.97(17) . . ?
C01A C00W P001 117.47(16) . . ?
C01A C00W C00Z 120.3(2) . . ?
F006 C00X C00P 120.3(2) . . ?
F006 C00X C012 121.0(2) . . ?
C00P C00X C012 118.8(2) . . ?
F009 C00Y C00M 120.3(2) . . ?
F009 C00Y C014 115.1(2) . . ?
C014 C00Y C00M 124.6(2) . . ?
C00W C00Z C01B 123.8(2) . . ?
C01K C00Z C00W 116.9(2) . . ?
C01K C00Z C01B 119.3(2) . . ?
C00L C010 C01M 123.9(2) . . ?
C018 C010 C00L 117.2(2) . . ?
C018 C010 C01M 118.9(2) . . ?
F00B C011 C00U 120.4(2) . . ?
F00B C011 C019 120.1(2) . . ?
C019 C011 C00U 119.5(2) . . ?
F00A C012 C00V 120.6(2) . . ?
F00A C012 C00X 119.9(2) . . ?
C00X C012 C00V 119.5(2) . . ?
C00Q C013 H013 119.4 . . ?
C01J C013 C00Q 121.2(2) . . ?
C01J C013 H013 119.4 . . ?
F00G C014 C00Y 120.7(2) . . ?
F00G C014 C019 119.7(2) . . ?
C019 C014 C00Y 119.5(2) . . ?
F00D C015 C00S 120.3(2) . . ?
F00D C015 C016 119.7(2) . . ?
C016 C015 C00S 120.0(2) . . ?
F00C C016 C015 120.5(2) . . ?
F00C C016 C01C 120.7(2) . . ?
C015 C016 C01C 118.8(2) . . ?
C00Q C017 C01I 124.7(2) . . ?
C01D C017 C00Q 117.7(2) . . ?
C01D C017 C01I 117.6(2) . . ?
C010 C018 H018 118.9 . . ?
C01G C018 C010 122.3(2) . . ?
C01G C018 H018 118.9 . . ?
F00F C019 C011 121.2(2) . . ?
F00F C019 C014 120.0(2) . . ?
C011 C019 C014 118.8(2) . . ?
C00W C01A H01A 119.4 . . ?
C01F C01A C00W 121.2(2) . . ?
C01F C01A H01A 119.4 . . ?
C00Z C01B H01B 109.5 . . ?
C00Z C01B H01C 109.5 . . ?
C00Z C01B H01D 109.5 . . ?
H01B C01B H01C 109.5 . . ?
H01B C01B H01D 109.5 . . ?
H01C C01B H01D 109.5 . . ?
F00E C01C C00T 120.4(2) . . ?
F00E C01C C016 120.0(2) . . ?
C016 C01C C00T 119.5(2) . . ?
C017 C01D H01E 119.1 . . ?
C01H C01D C017 121.8(2) . . ?
C01H C01D H01E 119.1 . . ?
C00L C01E H01F 119.6 . . ?
C01O C01E C00L 120.9(2) . . ?
C01O C01E H01F 119.6 . . ?
C01A C01F H01G 120.5 . . ?
C01L C01F C01A 119.0(2) . . ?
C01L C01F H01G 120.5 . . ?
C018 C01G H01H 120.2 . . ?
C01O C01G C018 119.6(2) . . ?
C01O C01G H01H 120.2 . . ?
C01D C01H H01I 119.5 . . ?
C01D C01H C01J 121.1(2) . . ?
C01J C01H H01I 119.5 . . ?
C017 C01I H01J 109.5 . . ?
C017 C01I H01K 109.5 . . ?
C017 C01I H01L 109.5 . . ?
H01J C01I H01K 109.5 . . ?
H01J C01I H01L 109.5 . . ?
H01K C01I H01L 109.5 . . ?
C013 C01J H01M 120.6 . . ?
C01H C01J C013 118.9(2) . . ?
C01H C01J H01M 120.6 . . ?
C00Z C01K H01N 118.8 . . ?
C01L C01K C00Z 122.4(2) . . ?
C01L C01K H01N 118.8 . . ?
C01F C01L H01O 119.9 . . ?
C01K C01L C01F 120.3(2) . . ?
C01K C01L H01O 119.9 . . ?
C010 C01M H01P 109.5 . . ?
C010 C01M H01Q 109.5 . . ?
C010 C01M H01R 109.5 . . ?
H01P C01M H01Q 109.5 . . ?
H01P C01M H01R 109.5 . . ?
H01Q C01M H01R 109.5 . . ?
N00I B01N C00M 116.39(17) . . ?
N00I B01N C00O 105.01(16) . . ?
N00I B01N C00R 107.45(16) . . ?
C00O B01N C00M 111.74(16) . . ?
C00O B01N C00R 114.19(16) . . ?
C00R B01N C00M 102.30(15) . . ?
C01E C01O H01S 120.1 . . ?
C01G C01O C01E 119.8(2) . . ?
C01G C01O H01S 120.1 . . ?
Cl00 C01P Cl1 108.1(3) . . ?
Cl00 C01P H01T 110.1 . . ?
Cl00 C01P H01U 110.1 . . ?
Cl1 C01P H01T 110.1 . . ?
Cl1 C01P H01U 110.1 . . ?
H01T C01P H01U 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P001 C00L C010 C018 180.00(18) . . . . ?
P001 C00L C010 C01M 0.2(3) . . . . ?
P001 C00L C01E C01O -179.8(2) . . . . ?
P001 C00Q C013 C01J -173.36(18) . . . . ?
P001 C00Q C017 C01D 173.70(17) . . . . ?
P001 C00Q C017 C01I -6.3(3) . . . . ?
P001 C00W C00Z C01B 3.9(3) . . . . ?
P001 C00W C00Z C01K -175.65(18) . . . . ?
P001 C00W C01A C01F 174.9(2) . . . . ?
F002 C00N C00O C00V 175.57(17) . . . . ?
F002 C00N C00O B01N 3.8(3) . . . . ?
F002 C00N C00P F004 0.8(3) . . . . ?
F002 C00N C00P C00X -177.53(18) . . . . ?
F003 C00V C012 F00A -3.2(3) . . . . ?
F003 C00V C012 C00X 176.19(19) . . . . ?
F004 C00P C00X F006 2.2(3) . . . . ?
F004 C00P C00X C012 -177.52(19) . . . . ?
F005 C00U C011 F00B -0.9(3) . . . . ?
F005 C00U C011 C019 -179.4(2) . . . . ?
F006 C00X C012 F00A 0.2(3) . . . . ?
F006 C00X C012 C00V -179.2(2) . . . . ?
F007 C00T C01C F00E -0.6(3) . . . . ?
F007 C00T C01C C016 177.7(2) . . . . ?
F008 C00S C015 F00D -0.9(3) . . . . ?
F008 C00S C015 C016 179.2(2) . . . . ?
F009 C00Y C014 F00G 1.5(3) . . . . ?
F009 C00Y C014 C019 -179.8(2) . . . . ?
F00B C011 C019 F00F 1.1(4) . . . . ?
F00B C011 C019 C014 -178.5(2) . . . . ?
F00C C016 C01C F00E -0.9(4) . . . . ?
F00C C016 C01C C00T -179.2(2) . . . . ?
F00D C015 C016 F00C -0.3(3) . . . . ?
F00D C015 C016 C01C -179.2(2) . . . . ?
F00G C014 C019 F00F -1.0(4) . . . . ?
F00G C014 C019 C011 178.7(2) . . . . ?
N00J P001 C00L C010 168.99(18) . . . . ?
N00J P001 C00L C01E -11.0(2) . . . . ?
N00J P001 C00Q C013 109.15(17) . . . . ?
N00J P001 C00Q C017 -63.0(2) . . . . ?
N00J P001 C00W C00Z -53.9(2) . . . . ?
N00J P001 C00W C01A 132.10(18) . . . . ?
N00J N00I B01N C00M -63.4(2) . . . . ?
N00J N00I B01N C00O 60.7(2) . . . . ?
N00J N00I B01N C00R -177.35(16) . . . . ?
C00L P001 N00J N00I 78.52(16) . . . . ?
C00L P001 C00Q C013 -10.51(19) . . . . ?
C00L P001 C00Q C017 177.36(17) . . . . ?
C00L P001 C00W C00Z 64.5(2) . . . . ?
C00L P001 C00W C01A -109.58(19) . . . . ?
C00L C010 C018 C01G -0.6(4) . . . . ?
C00L C01E C01O C01G 0.1(5) . . . . ?
C00M C00U C011 F00B 178.7(2) . . . . ?
C00M C00U C011 C019 0.2(4) . . . . ?
C00M C00Y C014 F00G -178.7(2) . . . . ?
C00M C00Y C014 C019 0.0(4) . . . . ?
C00N C00O C00V F003 -175.76(17) . . . . ?
C00N C00O C00V C012 3.0(3) . . . . ?
C00N C00O B01N N00I 79.3(2) . . . . ?
C00N C00O B01N C00M -153.65(18) . . . . ?
C00N C00O B01N C00R -38.1(3) . . . . ?
C00N C00P C00X F006 -179.40(19) . . . . ?
C00N C00P C00X C012 0.9(3) . . . . ?
C00O C00N C00P F004 178.02(18) . . . . ?
C00O C00N C00P C00X -0.4(3) . . . . ?
C00O C00V C012 F00A 178.0(2) . . . . ?
C00O C00V C012 C00X -2.6(3) . . . . ?
C00P C00N C00O C00V -1.5(3) . . . . ?
C00P C00N C00O B01N -173.22(19) . . . . ?
C00P C00X C012 F00A 179.9(2) . . . . ?
C00P C00X C012 C00V 0.5(3) . . . . ?
C00Q P001 N00J N00I -40.34(17) . . . . ?
C00Q P001 C00L C010 -71.1(2) . . . . ?
C00Q P001 C00L C01E 108.9(2) . . . . ?
C00Q P001 C00W C00Z -175.30(17) . . . . ?
C00Q P001 C00W C01A 10.7(2) . . . . ?
C00Q C013 C01J C01H 0.0(4) . . . . ?
C00Q C017 C01D C01H -1.8(3) . . . . ?
C00R C00S C015 F00D 179.7(2) . . . . ?
C00R C00S C015 C016 -0.2(4) . . . . ?
C00R C00T C01C F00E -179.0(2) . . . . ?
C00R C00T C01C C016 -0.8(4) . . . . ?
C00S C00R C00T F007 -177.1(2) . . . . ?
C00S C00R C00T C01C 1.3(3) . . . . ?
C00S C00R B01N N00I -150.67(19) . . . . ?
C00S C00R B01N C00M 86.3(2) . . . . ?
C00S C00R B01N C00O -34.6(3) . . . . ?
C00S C015 C016 F00C 179.6(2) . . . . ?
C00S C015 C016 C01C 0.7(4) . . . . ?
C00T C00R C00S F008 179.84(19) . . . . ?
C00T C00R C00S C015 -0.8(3) . . . . ?
C00T C00R B01N N00I 36.0(3) . . . . ?
C00T C00R B01N C00M -87.0(2) . . . . ?
C00T C00R B01N C00O 152.08(19) . . . . ?
C00U C00M C00Y F009 180.0(2) . . . . ?
C00U C00M C00Y C014 0.2(3) . . . . ?
C00U C00M B01N N00I -24.2(3) . . . . ?
C00U C00M B01N C00O -144.81(19) . . . . ?
C00U C00M B01N C00R 92.6(2) . . . . ?
C00U C011 C019 F00F 179.6(2) . . . . ?
C00U C011 C019 C014 0.0(4) . . . . ?
C00V C00O B01N N00I -91.6(2) . . . . ?
C00V C00O B01N C00M 35.4(3) . . . . ?
C00V C00O B01N C00R 150.96(19) . . . . ?
C00W P001 N00J N00I -163.81(14) . . . . ?
C00W P001 C00L C010 52.1(2) . . . . ?
C00W P001 C00L C01E -127.8(2) . . . . ?
C00W P001 C00Q C013 -130.92(17) . . . . ?
C00W P001 C00Q C017 56.9(2) . . . . ?
C00W C00Z C01K C01L 1.5(4) . . . . ?
C00W C01A C01F C01L 0.7(4) . . . . ?
C00Y C00M C00U F005 179.31(19) . . . . ?
C00Y C00M C00U C011 -0.3(3) . . . . ?
C00Y C00M B01N N00I 162.81(19) . . . . ?
C00Y C00M B01N C00O 42.2(3) . . . . ?
C00Y C00M B01N C00R -80.4(2) . . . . ?
C00Y C014 C019 F00F -179.7(2) . . . . ?
C00Y C014 C019 C011 0.0(4) . . . . ?
C00Z C00W C01A C01F 0.7(4) . . . . ?
C00Z C01K C01L C01F -0.2(4) . . . . ?
C010 C00L C01E C01O 0.3(4) . . . . ?
C010 C018 C01G C01O 1.0(4) . . . . ?
C013 C00Q C017 C01D 1.8(3) . . . . ?
C013 C00Q C017 C01I -178.3(2) . . . . ?
C015 C016 C01C F00E 178.0(2) . . . . ?
C015 C016 C01C C00T -0.3(4) . . . . ?
C017 C00Q C013 C01J -0.9(3) . . . . ?
C017 C01D C01H C01J 0.9(4) . . . . ?
C018 C01G C01O C01E -0.7(5) . . . . ?
C01A C00W C00Z C01B 177.8(2) . . . . ?
C01A C00W C00Z C01K -1.8(3) . . . . ?
C01A C01F C01L C01K -0.9(4) . . . . ?
C01B C00Z C01K C01L -178.0(2) . . . . ?
C01D C01H C01J C013 0.0(4) . . . . ?
C01E C00L C010 C018 0.0(3) . . . . ?
C01E C00L C010 C01M -179.9(3) . . . . ?
C01I C017 C01D C01H 178.3(2) . . . . ?
C01M C010 C018 C01G 179.2(3) . . . . ?
B01N N00I N00J P001 -164.63(14) . . . . ?
B01N C00M C00U F005 5.7(3) . . . . ?
B01N C00M C00U C011 -173.9(2) . . . . ?
B01N C00M C00Y F009 -6.3(3) . . . . ?
B01N C00M C00Y C014 173.9(2) . . . . ?
B01N C00O C00V F003 -4.1(3) . . . . ?
B01N C00O C00V C012 174.7(2) . . . . ?
B01N C00R C00S F008 5.9(3) . . . . ?
B01N C00R C00S C015 -174.7(2) . . . . ?
B01N C00R C00T F007 -3.1(3) . . . . ?
B01N C00R C00T C01C 175.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2233648'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B2 C38 F30 N2 O4, 2(C23 H18 N), 1.5(C6 H14)'
_chemical_formula_sum            'C93 H57 B2 F30 N4 O4'
_chemical_formula_weight         1886.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0364(6)
_cell_length_b                   12.5026(5)
_cell_length_c                   15.3806(6)
_cell_angle_alpha                77.149(2)
_cell_angle_beta                 78.570(3)
_cell_angle_gamma                72.546(3)
_cell_volume                     2131.08(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      62.28
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1242 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             955
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44396
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.057
_diffrn_reflns_theta_max         67.057
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4565
_reflns_number_total             7541
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7541
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C43, C45, C46, C44, C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Others
 Fixed Sof: C45(0.75) H45A(0.75) H45B(0.75) C43(0.75) H43A(0.75) H43B(0.75)
 H43C(0.75) C46(0.75) H46A(0.75) H46B(0.75) C44(0.75) H44A(0.75) H44B(0.75)
 C48(0.75) H48A(0.75) H48B(0.75) H48C(0.75) C47(0.75) H47A(0.75) H47B(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C44(H44A,H44B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C21(H21), C23(H23), C38(H38), C42(H42), C40(H40), C36(H36), C39(H39),
 C34(H34), C41(H41), C30(H30), C35(H35), C32(H32), C26(H26), C28(H28), C27(H27),
  C29(H29), C33(H33)
4.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F10 F 0.8352(2) 0.75941(19) 0.41028(14) 0.0753(6) Uani 1 1 d . . . . .
F1 F 0.54228(19) 0.62990(18) 0.39009(16) 0.0738(6) Uani 1 1 d . . . . .
F11 F 0.9933(2) 0.7002(2) 0.22413(15) 0.0775(6) Uani 1 1 d . . . . .
F15 F 0.7291(2) 0.5417(2) 0.13616(15) 0.0814(7) Uani 1 1 d . . . . .
F6 F 0.5959(2) 0.73771(19) 0.20883(16) 0.0795(6) Uani 1 1 d . . . . .
O2 O 0.8978(2) 0.5588(2) 0.34976(16) 0.0637(6) Uani 1 1 d . . . . .
F5 F 0.8793(2) 0.3726(2) 0.26582(17) 0.0886(7) Uani 1 1 d . . . . .
O1 O 0.7972(2) 0.5232(2) 0.48801(17) 0.0650(6) Uani 1 1 d . . . . .
F2 F 0.4310(2) 0.4699(2) 0.42980(19) 0.0903(7) Uani 1 1 d . . . . .
F7 F 0.4757(2) 0.9533(2) 0.2131(2) 0.0957(8) Uani 1 1 d . . . . .
F12 F 1.0938(2) 0.7327(3) 0.05470(17) 0.0957(8) Uani 1 1 d . . . . .
F9 F 0.7147(3) 0.9742(2) 0.41317(18) 0.1003(9) Uani 1 1 d . . . . .
F14 F 0.8298(3) 0.5756(3) -0.03089(16) 0.1053(9) Uani 1 1 d . . . . .
F8 F 0.5325(3) 1.0747(2) 0.3169(2) 0.1099(10) Uani 1 1 d . . . . .
F4 F 0.7664(3) 0.2112(2) 0.3109(2) 0.1086(10) Uani 1 1 d . . . . .
N2 N 0.7695(3) 0.4392(2) 0.68146(18) 0.0582(7) Uani 1 1 d . . . . .
H2 H 0.799963 0.460696 0.625662 0.070 Uiso 1 1 calc R U . . .
F13 F 1.0148(3) 0.6706(3) -0.07618(16) 0.1069(9) Uani 1 1 d . . . . .
F3 F 0.5409(3) 0.2570(2) 0.3958(2) 0.1094(10) Uani 1 1 d . . . . .
C37 C 0.7790(3) 0.2642(3) 0.6331(2) 0.0583(8) Uani 1 1 d . . . . .
C20 C 0.7439(3) 0.3379(3) 0.7033(2) 0.0576(8) Uani 1 1 d . . . . .
C21 C 0.6918(3) 0.3053(3) 0.7891(2) 0.0603(8) Uani 1 1 d . . . . .
H21 H 0.670197 0.235613 0.804207 0.072 Uiso 1 1 calc R U . . .
N1 N 1.0005(3) 0.4932(4) 0.4643(2) 0.0816(10) Uani 1 1 d . . . . .
C24 C 0.7505(3) 0.5098(3) 0.7418(2) 0.0605(8) Uani 1 1 d . . . . .
C22 C 0.6700(3) 0.3741(3) 0.8548(2) 0.0596(8) Uani 1 1 d . . . . .
C31 C 0.6130(3) 0.3410(3) 0.9481(2) 0.0612(8) Uani 1 1 d . . . . .
C1 C 0.8848(3) 0.5273(3) 0.4353(2) 0.0604(8) Uani 1 1 d . . . . .
C23 C 0.7028(3) 0.4754(3) 0.8289(2) 0.0614(8) Uani 1 1 d . . . . .
H23 H 0.691862 0.522224 0.872417 0.074 Uiso 1 1 calc R U . . .
C3 C 0.9504(4) 0.6652(3) 0.1639(3) 0.0686(9) Uani 1 1 d . . . . .
C8 C 0.7212(3) 0.7349(3) 0.3097(2) 0.0602(8) Uani 1 1 d . . . . .
C9 C 0.7456(4) 0.8018(3) 0.3597(2) 0.0644(9) Uani 1 1 d . . . . .
C2 C 0.8579(3) 0.6156(3) 0.1912(2) 0.0661(9) Uani 1 1 d . . . . .
C25 C 0.7771(3) 0.6210(3) 0.7113(2) 0.0622(9) Uani 1 1 d . . . . .
C19 C 0.6032(3) 0.5292(3) 0.3661(2) 0.0637(9) Uani 1 1 d . . . . .
C38 C 0.7037(4) 0.2057(3) 0.6218(3) 0.0665(9) Uani 1 1 d . . . . .
H38 H 0.629132 0.212537 0.658141 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6289(3) 0.7932(3) 0.2611(3) 0.0649(9) Uani 1 1 d . . . . .
C42 C 0.8877(4) 0.2526(3) 0.5812(3) 0.0700(10) Uani 1 1 d . . . . .
H42 H 0.939825 0.292472 0.589071 0.084 Uiso 1 1 calc R U . . .
C14 C 0.7173(3) 0.5117(3) 0.3238(2) 0.0600(8) Uani 1 1 d . . . . .
C40 C 0.8455(5) 0.1250(3) 0.5048(3) 0.0802(12) Uani 1 1 d . . . . .
H40 H 0.868114 0.077586 0.460398 0.096 Uiso 1 1 calc R U . . .
C7 C 0.8205(4) 0.5885(3) 0.1205(3) 0.0701(10) Uani 1 1 d . . . . .
C36 C 0.6412(4) 0.3733(4) 1.0205(2) 0.0697(10) Uani 1 1 d . . . . .
H36 H 0.695694 0.417824 1.009661 0.084 Uiso 1 1 calc R U . . .
C39 C 0.7384(4) 0.1362(3) 0.5562(3) 0.0766(11) Uani 1 1 d . . . . .
H39 H 0.686608 0.096480 0.547504 0.092 Uiso 1 1 calc R U . . .
C10 C 0.6847(4) 0.9142(3) 0.3626(3) 0.0755(11) Uani 1 1 d . . . . .
C12 C 0.5664(4) 0.9037(4) 0.2623(3) 0.0746(10) Uani 1 1 d . . . . .
C18 C 0.5419(4) 0.4457(4) 0.3894(3) 0.0737(10) Uani 1 1 d . . . . .
C34 C 0.5114(4) 0.2785(4) 1.1227(3) 0.0822(12) Uani 1 1 d . . . . .
H34 H 0.478325 0.254826 1.182793 0.099 Uiso 1 1 calc R U . . .
C41 C 0.9207(5) 0.1816(4) 0.5167(3) 0.0834(12) Uani 1 1 d . . . . .
H41 H 0.995896 0.172629 0.481059 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7346(4) 0.6953(3) 0.6373(3) 0.0749(11) Uani 1 1 d . . . . .
H30 H 0.694261 0.672539 0.600462 0.090 Uiso 1 1 calc R U . . .
C15 C 0.7688(4) 0.4002(3) 0.3065(3) 0.0696(10) Uani 1 1 d . . . . .
C4 C 1.0047(4) 0.6831(4) 0.0758(3) 0.0764(11) Uani 1 1 d . . . . .
C11 C 0.5932(4) 0.9660(3) 0.3139(3) 0.0801(12) Uani 1 1 d . . . . .
C35 C 0.5911(4) 0.3416(4) 1.1070(3) 0.0776(11) Uani 1 1 d . . . . .
H35 H 0.611640 0.363245 1.155859 0.093 Uiso 1 1 calc R U . . .
C32 C 0.5321(4) 0.2804(4) 0.9643(3) 0.0742(10) Uani 1 1 d . . . . .
H32 H 0.511661 0.259112 0.915289 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8404(4) 0.6543(4) 0.7620(3) 0.0772(11) Uani 1 1 d . . . . .
H26 H 0.873169 0.602327 0.811468 0.093 Uiso 1 1 calc R U . . .
C16 C 0.7112(5) 0.3158(3) 0.3298(3) 0.0786(12) Uani 1 1 d . . . . .
C17 C 0.5991(5) 0.3386(4) 0.3712(3) 0.0781(12) Uani 1 1 d . . . . .
C6 C 0.8705(5) 0.6066(4) 0.0330(3) 0.0808(12) Uani 1 1 d . . . . .
C28 C 0.8109(4) 0.8369(4) 0.6693(3) 0.0828(12) Uani 1 1 d . . . . .
H28 H 0.820710 0.911693 0.655662 0.099 Uiso 1 1 calc R U . . .
C5 C 0.9641(4) 0.6537(4) 0.0098(3) 0.0819(12) Uani 1 1 d . . . . .
C27 C 0.8558(5) 0.7622(4) 0.7406(3) 0.0878(13) Uani 1 1 d . . . . .
H27 H 0.898236 0.784730 0.776074 0.105 Uiso 1 1 calc R U . . .
C29 C 0.7513(5) 0.8042(4) 0.6170(3) 0.0843(12) Uani 1 1 d . . . . .
H29 H 0.721099 0.856166 0.566487 0.101 Uiso 1 1 calc R U . . .
C33 C 0.4785(4) 0.2488(4) 1.0516(3) 0.0860(12) Uani 1 1 d . . . . .
H33 H 0.420803 0.207928 1.062107 0.103 Uiso 1 1 calc R U . . .
B1 B 0.7941(4) 0.6040(4) 0.2962(3) 0.0593(9) Uani 1 1 d . . . . .
C45 C 0.1429(9) 1.0250(7) -0.1174(7) 0.131(3) Uani 0.75 1 d . U P . .
H45A H 0.068881 1.072428 -0.089020 0.157 Uiso 0.75 1 calc R U P . .
H45B H 0.178762 1.078641 -0.163505 0.157 Uiso 0.75 1 calc R U P . .
C43 C 0.0147(11) 1.0024(7) -0.2366(6) 0.152(4) Uani 0.75 1 d . U P . .
H43A H 0.030898 1.065518 -0.283299 0.227 Uiso 0.75 1 calc R U P . .
H43B H -0.065623 1.025929 -0.205348 0.227 Uiso 0.75 1 calc R U P . .
H43C H 0.022838 0.936736 -0.264535 0.227 Uiso 0.75 1 calc R U P . .
C46 C 0.2158(10) 0.9884(6) -0.0513(6) 0.129(3) Uani 0.75 1 d . U P . .
H46A H 0.289178 0.938404 -0.078037 0.155 Uiso 0.75 1 calc R U P . .
H46B H 0.178371 0.937980 -0.003066 0.155 Uiso 0.75 1 calc R U P . .
C44 C 0.1085(13) 0.9674(9) -0.1641(8) 0.159(4) Uani 0.75 1 d . U P . .
H44A H 0.081759 0.908086 -0.117640 0.190 Uiso 0.75 1 calc R U P . .
H44B H 0.182827 0.926589 -0.197021 0.190 Uiso 0.75 1 calc R U P . .
C48 C 0.2938(12) 1.0237(10) 0.0638(10) 0.165(5) Uani 0.75 1 d . U P . .
H48A H 0.250603 0.972217 0.103659 0.247 Uiso 0.75 1 calc R U P . .
H48B H 0.287137 1.087945 0.092959 0.247 Uiso 0.75 1 calc R U P . .
H48C H 0.376874 0.982531 0.051323 0.247 Uiso 0.75 1 calc R U P . .
C47 C 0.2537(17) 1.0581(9) -0.0047(9) 0.193(6) Uani 0.75 1 d . U P . .
H47A H 0.312825 1.090112 -0.048485 0.232 Uiso 0.75 1 calc R U P . .
H47B H 0.184776 1.123184 0.006304 0.232 Uiso 0.75 1 calc R U P . .


_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
F10 C9 1.362(5) . ?
F1 C19 1.343(4) . ?
F11 C3 1.349(4) . ?
F15 C7 1.351(5) . ?
F6 C13 1.351(4) . ?
O2 C1 1.279(4) . ?
O2 B1 1.528(5) . ?
F5 C15 1.330(5) . ?
O1 C1 1.203(4) . ?
F2 C18 1.331(5) . ?
F7 C12 1.364(5) . ?
F12 C4 1.346(5) . ?
F9 C10 1.353(4) . ?
F14 C6 1.352(5) . ?
F8 C11 1.343(5) . ?
F4 C16 1.344(5) . ?
N2 H2 0.8800 . ?
N2 C20 1.348(4) . ?
N2 C24 1.361(4) . ?
F13 C5 1.342(5) . ?
F3 C17 1.351(5) . ?
C37 C20 1.492(4) . ?
C37 C38 1.379(5) . ?
C37 C42 1.376(6) . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(5) . ?
N1 N1 1.146(6) 2_766 ?
N1 C1 1.457(5) . ?
C24 C23 1.377(5) . ?
C24 C25 1.474(5) . ?
C22 C31 1.489(5) . ?
C22 C23 1.390(5) . ?
C31 C36 1.396(5) . ?
C31 C32 1.359(6) . ?
C23 H23 0.9500 . ?
C3 C2 1.383(6) . ?
C3 C4 1.384(6) . ?
C8 C9 1.378(5) . ?
C8 C13 1.388(5) . ?
C8 B1 1.647(5) . ?
C9 C10 1.382(6) . ?
C2 C7 1.396(5) . ?
C2 B1 1.640(5) . ?
C25 C30 1.377(6) . ?
C25 C26 1.389(6) . ?
C19 C14 1.373(5) . ?
C19 C18 1.397(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(5) . ?
C13 C12 1.363(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.397(5) . ?
C14 C15 1.408(5) . ?
C14 B1 1.623(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.357(7) . ?
C40 C41 1.364(7) . ?
C7 C6 1.360(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.373(6) . ?
C39 H39 0.9500 . ?
C10 C11 1.370(7) . ?
C12 C11 1.367(6) . ?
C18 C17 1.373(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(7) . ?
C34 C33 1.390(7) . ?
C41 H41 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.393(6) . ?
C15 C16 1.376(6) . ?
C4 C5 1.369(6) . ?
C35 H35 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C16 C17 1.348(7) . ?
C6 C5 1.375(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.358(7) . ?
C28 C29 1.371(7) . ?
C27 H27 0.9500 . ?
C29 H29 0.9500 . ?
C33 H33 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.386(14) . ?
C45 C44 1.315(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.642(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.458(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.184(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 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 O2 B1 122.7(3) . . ?
C20 N2 H2 118.5 . . ?
C20 N2 C24 123.0(3) . . ?
C24 N2 H2 118.5 . . ?
C38 C37 C20 120.0(3) . . ?
C42 C37 C20 119.8(3) . . ?
C42 C37 C38 120.2(3) . . ?
N2 C20 C37 117.5(3) . . ?
N2 C20 C21 119.2(3) . . ?
C21 C20 C37 123.2(3) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
N1 N1 C1 114.4(4) 2_766 . ?
N2 C24 C23 118.0(3) . . ?
N2 C24 C25 119.4(3) . . ?
C23 C24 C25 122.6(3) . . ?
C21 C22 C31 121.7(3) . . ?
C23 C22 C21 117.2(3) . . ?
C23 C22 C31 121.1(3) . . ?
C36 C31 C22 120.2(3) . . ?
C32 C31 C22 120.9(3) . . ?
C32 C31 C36 118.9(3) . . ?
O2 C1 N1 108.1(3) . . ?
O1 C1 O2 130.1(3) . . ?
O1 C1 N1 121.8(3) . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
F11 C3 C2 120.5(3) . . ?
F11 C3 C4 115.5(4) . . ?
C2 C3 C4 124.0(4) . . ?
C9 C8 C13 112.6(3) . . ?
C9 C8 B1 127.9(3) . . ?
C13 C8 B1 119.3(3) . . ?
F10 C9 C8 120.7(3) . . ?
F10 C9 C10 115.0(3) . . ?
C8 C9 C10 124.3(4) . . ?
C3 C2 C7 113.6(4) . . ?
C3 C2 B1 120.7(3) . . ?
C7 C2 B1 125.4(4) . . ?
C30 C25 C24 121.6(4) . . ?
C30 C25 C26 119.3(4) . . ?
C26 C25 C24 118.9(3) . . ?
F1 C19 C14 121.4(3) . . ?
F1 C19 C18 114.6(4) . . ?
C14 C19 C18 124.0(4) . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.2(4) . . ?
C39 C38 H38 120.4 . . ?
F6 C13 C8 118.8(3) . . ?
F6 C13 C12 116.2(3) . . ?
C12 C13 C8 125.0(3) . . ?
C37 C42 H42 120.3 . . ?
C37 C42 C41 119.4(4) . . ?
C41 C42 H42 120.3 . . ?
C19 C14 C15 113.7(3) . . ?
C19 C14 B1 126.6(3) . . ?
C15 C14 B1 119.7(3) . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
F15 C7 C2 120.6(3) . . ?
F15 C7 C6 115.4(4) . . ?
C6 C7 C2 123.9(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
F9 C10 C9 120.6(4) . . ?
F9 C10 C11 119.4(4) . . ?
C11 C10 C9 120.1(4) . . ?
F7 C12 C11 119.1(4) . . ?
C13 C12 F7 120.8(4) . . ?
C13 C12 C11 120.1(4) . . ?
F2 C18 C19 120.3(4) . . ?
F2 C18 C17 121.1(4) . . ?
C17 C18 C19 118.6(4) . . ?
C35 C34 H34 119.7 . . ?
C35 C34 C33 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C25 C30 H30 120.3 . . ?
C25 C30 C29 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
F5 C15 C14 119.4(4) . . ?
F5 C15 C16 117.0(4) . . ?
C16 C15 C14 123.5(4) . . ?
F12 C4 C3 120.3(4) . . ?
F12 C4 C5 120.3(4) . . ?
C5 C4 C3 119.4(4) . . ?
F8 C11 C10 120.7(4) . . ?
F8 C11 C12 121.4(4) . . ?
C12 C11 C10 118.0(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
F4 C16 C15 120.1(5) . . ?
F4 C16 C17 120.1(4) . . ?
C17 C16 C15 119.8(4) . . ?
F3 C17 C18 118.7(5) . . ?
C16 C17 F3 121.0(4) . . ?
C16 C17 C18 120.3(4) . . ?
F14 C6 C7 119.9(4) . . ?
F14 C6 C5 120.0(4) . . ?
C7 C6 C5 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
F13 C5 C4 120.6(5) . . ?
F13 C5 C6 120.5(4) . . ?
C4 C5 C6 119.0(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
O2 B1 C8 111.1(3) . . ?
O2 B1 C2 103.3(3) . . ?
O2 B1 C14 107.3(3) . . ?
C2 B1 C8 105.1(3) . . ?
C14 B1 C8 115.5(3) . . ?
C14 B1 C2 114.0(3) . . ?
H45A C45 H45B 105.7 . . ?
C46 C45 H45A 104.5 . . ?
C46 C45 H45B 104.5 . . ?
C44 C45 H45A 104.5 . . ?
C44 C45 H45B 104.5 . . ?
C44 C45 C46 131.0(9) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C45 C46 H46A 105.4 . . ?
C45 C46 H46B 105.4 . . ?
C45 C46 C47 127.8(9) . . ?
H46A C46 H46B 106.0 . . ?
C47 C46 H46A 105.4 . . ?
C47 C46 H46B 105.4 . . ?
C45 C44 C43 134.1(10) . . ?
C45 C44 H44A 103.7 . . ?
C45 C44 H44B 103.7 . . ?
C43 C44 H44A 103.7 . . ?
C43 C44 H44B 103.7 . . ?
H44A C44 H44B 105.3 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
C46 C47 H47A 106.3 . . ?
C46 C47 H47B 106.3 . . ?
C48 C47 C46 124.0(11) . . ?
C48 C47 H47A 106.3 . . ?
C48 C47 H47B 106.3 . . ?
H47A C47 H47B 106.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F10 C9 C10 F9 -0.2(6) . . . . ?
F10 C9 C10 C11 179.6(4) . . . . ?
F1 C19 C14 C15 177.9(3) . . . . ?
F1 C19 C14 B1 -0.6(6) . . . . ?
F1 C19 C18 F2 1.9(5) . . . . ?
F1 C19 C18 C17 -177.1(3) . . . . ?
F11 C3 C2 C7 177.4(4) . . . . ?
F11 C3 C2 B1 3.0(6) . . . . ?
F11 C3 C4 F12 -0.1(6) . . . . ?
F11 C3 C4 C5 -177.8(4) . . . . ?
F15 C7 C6 F14 -1.6(6) . . . . ?
F15 C7 C6 C5 -180.0(4) . . . . ?
F6 C13 C12 F7 0.3(6) . . . . ?
F6 C13 C12 C11 179.5(4) . . . . ?
F5 C15 C16 F4 -0.3(6) . . . . ?
F5 C15 C16 C17 180.0(4) . . . . ?
F2 C18 C17 F3 -0.7(6) . . . . ?
F2 C18 C17 C16 179.6(4) . . . . ?
F7 C12 C11 F8 -0.2(7) . . . . ?
F7 C12 C11 C10 180.0(4) . . . . ?
F12 C4 C5 F13 2.1(7) . . . . ?
F12 C4 C5 C6 -177.9(4) . . . . ?
F9 C10 C11 F8 -0.9(7) . . . . ?
F9 C10 C11 C12 178.9(4) . . . . ?
F14 C6 C5 F13 0.8(7) . . . . ?
F14 C6 C5 C4 -179.2(4) . . . . ?
F4 C16 C17 F3 1.2(6) . . . . ?
F4 C16 C17 C18 -179.1(4) . . . . ?
N2 C20 C21 C22 -2.8(5) . . . . ?
N2 C24 C23 C22 -2.5(6) . . . . ?
N2 C24 C25 C30 51.1(5) . . . . ?
N2 C24 C25 C26 -133.0(4) . . . . ?
C37 C20 C21 C22 174.4(3) . . . . ?
C37 C38 C39 C40 0.8(6) . . . . ?
C37 C42 C41 C40 0.6(7) . . . . ?
C20 N2 C24 C23 -0.1(5) . . . . ?
C20 N2 C24 C25 -177.8(3) . . . . ?
C20 C37 C38 C39 -179.5(3) . . . . ?
C20 C37 C42 C41 178.8(4) . . . . ?
C20 C21 C22 C31 179.6(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C31 C36 148.8(4) . . . . ?
C21 C22 C31 C32 -31.9(6) . . . . ?
C21 C22 C23 C24 2.4(6) . . . . ?
N1 N1 C1 O2 150.4(5) 2_766 . . . ?
N1 N1 C1 O1 -29.8(7) 2_766 . . . ?
C24 N2 C20 C37 -174.6(3) . . . . ?
C24 N2 C20 C21 2.7(5) . . . . ?
C24 C25 C30 C29 173.0(4) . . . . ?
C24 C25 C26 C27 -173.1(4) . . . . ?
C22 C31 C36 C35 -178.7(4) . . . . ?
C22 C31 C32 C33 179.8(4) . . . . ?
C31 C22 C23 C24 -176.9(3) . . . . ?
C31 C36 C35 C34 -0.8(6) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C1 O2 B1 C8 75.0(4) . . . . ?
C1 O2 B1 C2 -172.9(3) . . . . ?
C1 O2 B1 C14 -52.1(4) . . . . ?
C23 C24 C25 C30 -126.5(4) . . . . ?
C23 C24 C25 C26 49.4(5) . . . . ?
C23 C22 C31 C36 -32.0(5) . . . . ?
C23 C22 C31 C32 147.3(4) . . . . ?
C3 C2 C7 F15 -178.6(3) . . . . ?
C3 C2 C7 C6 1.1(6) . . . . ?
C3 C2 B1 O2 -46.0(4) . . . . ?
C3 C2 B1 C8 70.5(4) . . . . ?
C3 C2 B1 C14 -162.0(4) . . . . ?
C3 C4 C5 F13 179.7(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C8 C9 C10 F9 -179.7(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C8 C13 C12 F7 -179.0(4) . . . . ?
C8 C13 C12 C11 0.2(7) . . . . ?
C9 C8 C13 F6 179.8(3) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C9 C8 B1 O2 1.3(5) . . . . ?
C9 C8 B1 C2 -109.7(4) . . . . ?
C9 C8 B1 C14 123.8(4) . . . . ?
C9 C10 C11 F8 179.3(4) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C2 C3 C4 F12 179.5(4) . . . . ?
C2 C3 C4 C5 1.9(7) . . . . ?
C2 C7 C6 F14 178.7(4) . . . . ?
C2 C7 C6 C5 0.3(7) . . . . ?
C25 C24 C23 C22 175.1(4) . . . . ?
C25 C30 C29 C28 0.9(7) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C19 C14 C15 F5 -179.9(3) . . . . ?
C19 C14 C15 C16 -0.3(5) . . . . ?
C19 C14 B1 O2 116.6(4) . . . . ?
C19 C14 B1 C8 -7.8(5) . . . . ?
C19 C14 B1 C2 -129.7(4) . . . . ?
C19 C18 C17 F3 178.3(3) . . . . ?
C19 C18 C17 C16 -1.4(6) . . . . ?
C38 C37 C20 N2 -138.8(4) . . . . ?
C38 C37 C20 C21 43.9(5) . . . . ?
C38 C37 C42 C41 0.3(6) . . . . ?
C13 C8 C9 F10 -178.7(3) . . . . ?
C13 C8 C9 C10 0.8(6) . . . . ?
C13 C8 B1 O2 175.5(3) . . . . ?
C13 C8 B1 C2 64.5(4) . . . . ?
C13 C8 B1 C14 -62.1(4) . . . . ?
C13 C12 C11 F8 -179.4(4) . . . . ?
C13 C12 C11 C10 0.8(7) . . . . ?
C42 C37 C20 N2 42.7(5) . . . . ?
C42 C37 C20 C21 -134.5(4) . . . . ?
C42 C37 C38 C39 -1.0(5) . . . . ?
C14 C19 C18 F2 -179.5(3) . . . . ?
C14 C19 C18 C17 1.5(6) . . . . ?
C14 C15 C16 F4 180.0(4) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C7 C2 B1 O2 140.3(4) . . . . ?
C7 C2 B1 C8 -103.2(4) . . . . ?
C7 C2 B1 C14 24.2(5) . . . . ?
C7 C6 C5 F13 179.2(4) . . . . ?
C7 C6 C5 C4 -0.8(7) . . . . ?
C36 C31 C32 C33 -0.9(6) . . . . ?
C39 C40 C41 C42 -0.8(7) . . . . ?
C18 C19 C14 C15 -0.6(5) . . . . ?
C18 C19 C14 B1 -179.1(3) . . . . ?
C41 C40 C39 C38 0.1(7) . . . . ?
C30 C25 C26 C27 2.9(6) . . . . ?
C15 C14 B1 O2 -61.7(4) . . . . ?
C15 C14 B1 C8 173.8(3) . . . . ?
C15 C14 B1 C2 52.0(5) . . . . ?
C15 C16 C17 F3 -179.2(4) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C4 C3 C2 C7 -2.2(6) . . . . ?
C4 C3 C2 B1 -176.6(4) . . . . ?
C35 C34 C33 C32 2.7(7) . . . . ?
C32 C31 C36 C35 2.0(6) . . . . ?
C26 C25 C30 C29 -2.9(6) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C29 C28 C27 C26 -1.1(8) . . . . ?
C33 C34 C35 C36 -1.7(7) . . . . ?
B1 O2 C1 O1 2.3(6) . . . . ?
B1 O2 C1 N1 -178.0(3) . . . . ?
B1 C8 C9 F10 -4.2(6) . . . . ?
B1 C8 C9 C10 175.3(4) . . . . ?
B1 C8 C13 F6 4.8(5) . . . . ?
B1 C8 C13 C12 -176.0(4) . . . . ?
B1 C2 C7 F15 -4.5(6) . . . . ?
B1 C2 C7 C6 175.2(4) . . . . ?
B1 C14 C15 F5 -1.4(5) . . . . ?
B1 C14 C15 C16 178.3(4) . . . . ?
C45 C46 C47 C48 162.6(16) . . . . ?
C46 C45 C44 C43 173.8(11) . . . . ?
C44 C45 C46 C47 177.4(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2233650'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 P, B C19 F15 N O2, C0.5 H Cl'
_chemical_formula_sum            'C31.50 H29 B Cl F15 N O2 P'
_chemical_formula_weight         815.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.0505(4)
_cell_length_b                   21.0295(5)
_cell_length_c                   9.8168(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3726.39(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.282
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1156 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.8488.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43471
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.423
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5518
_reflns_number_total             6841
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.460(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1224
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.b Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C018(H01D,H01E,H01F), C019(H01G,H01H,H01I), C01A(H01J,
 H01K,H01L), C01B(H01M,H01N,H01O), C01C(H01P,H01Q,H01R), C01D(H01S,H01T,H01U),
 C01F(H01V,H01W,H01X), C01G(H01Y,H,HA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.50214(7) 0.29789(6) 0.46434(11) 0.0323(3) Uani 1 1 d . . . . .
F003 F 0.23685(15) 0.62002(12) 0.4235(3) 0.0398(7) Uani 1 1 d . . . . .
F004 F 0.39809(15) 0.55808(13) 0.0948(3) 0.0409(7) Uani 1 1 d . . . . .
F005 F 0.24284(15) 0.39519(13) 0.4498(3) 0.0393(6) Uani 1 1 d . . . . .
F006 F 0.12053(14) 0.44457(14) 0.2870(3) 0.0429(7) Uani 1 1 d . . . . .
F007 F 0.34759(16) 0.42587(14) 0.0453(3) 0.0448(7) Uani 1 1 d . . . . .
F008 F 0.14442(15) 0.57239(15) 0.2155(3) 0.0462(7) Uani 1 1 d . . . . .
F009 F 0.2472(2) 0.71400(14) -0.1003(3) 0.0550(8) Uani 1 1 d . . . . .
O00A O 0.35630(16) 0.47642(15) 0.2916(3) 0.0307(7) Uani 1 1 d . . . . .
F00B F 0.38153(18) 0.65605(15) -0.0705(3) 0.0529(8) Uani 1 1 d . . . . .
F00C F 0.20276(18) 0.62525(16) 0.6836(3) 0.0532(8) Uani 1 1 d . . . . .
F00D F 0.06347(17) 0.35308(16) 0.1348(3) 0.0587(9) Uani 1 1 d . . . . .
F00E F 0.20553(19) 0.40179(17) 0.7108(3) 0.0588(9) Uani 1 1 d . . . . .
F00F F 0.12919(18) 0.67136(15) 0.0465(3) 0.0574(9) Uani 1 1 d . . . . .
O00G O 0.39174(18) 0.56482(17) 0.4028(4) 0.0417(8) Uani 1 1 d . . . . .
F00H F 0.1891(2) 0.51764(18) 0.8344(3) 0.0636(10) Uani 1 1 d . . . . .
F00I F 0.2912(2) 0.32865(16) -0.0928(3) 0.0596(9) Uani 1 1 d . . . . .
F00J F 0.1483(2) 0.29301(16) -0.0551(3) 0.0658(10) Uani 1 1 d . . . . .
C00K C 0.4019(2) 0.5133(2) 0.3520(4) 0.0331(11) Uani 1 1 d . . . . .
C00L C 0.3224(3) 0.6353(2) 0.0002(4) 0.0380(12) Uani 1 1 d . . . . .
C00M C 0.2049(3) 0.5924(2) 0.1472(5) 0.0344(11) Uani 1 1 d . . . . .
C00N C 0.1653(3) 0.4190(2) 0.1915(4) 0.0321(11) Uani 1 1 d . . . . .
N00O N 0.4741(2) 0.4804(2) 0.3545(4) 0.0415(10) Uani 1 1 d . . . . .
C00P C 0.2550(3) 0.6647(2) -0.0141(5) 0.0409(12) Uani 1 1 d . . . . .
C00Q C 0.3292(3) 0.5845(2) 0.0887(5) 0.0327(10) Uani 1 1 d . . . . .
C00R C 0.1964(3) 0.6433(2) 0.0605(5) 0.0411(12) Uani 1 1 d . . . . .
C00S C 0.2301(2) 0.5635(2) 0.4886(4) 0.0327(10) Uani 1 1 d . . . . .
C00T C 0.2768(3) 0.4089(2) 0.0754(5) 0.0360(11) Uani 1 1 d . . . . .
C00U C 0.2383(2) 0.4398(2) 0.1778(4) 0.0288(10) Uani 1 1 d . . . . .
C00V C 0.2491(3) 0.3591(2) -0.0004(4) 0.0399(12) Uani 1 1 d . . . . .
C00W C 0.2123(3) 0.5682(3) 0.6256(5) 0.0386(12) Uani 1 1 d . . . . .
C00X C 0.4602(3) 0.2794(2) 0.2938(5) 0.0382(12) Uani 1 1 d . . . . .
C00Y C 0.1346(3) 0.3703(3) 0.1150(5) 0.0432(13) Uani 1 1 d . . . . .
C00Z C 0.2327(2) 0.4540(2) 0.5035(4) 0.0327(11) Uani 1 1 d . . . . .
C010 C 0.2146(3) 0.4553(3) 0.6396(5) 0.0420(13) Uani 1 1 d . . . . .
C011 C 0.1764(3) 0.3408(3) 0.0189(5) 0.0448(13) Uani 1 1 d . . . . .
C012 C 0.2420(2) 0.5063(2) 0.4208(4) 0.0297(10) Uani 1 1 d . . . . .
C013 C 0.2723(2) 0.5606(2) 0.1680(4) 0.0284(10) Uani 1 1 d . . . . .
C014 C 0.2051(3) 0.5134(3) 0.7018(5) 0.0451(14) Uani 1 1 d . . . . .
C015 C 0.4367(3) 0.2906(3) 0.6099(5) 0.0424(12) Uani 1 1 d . . . . .
C016 C 0.4758(3) 0.2948(3) 0.7484(5) 0.0558(15) Uani 1 1 d . . . . .
H01A H 0.508565 0.331889 0.749475 0.084 Uiso 1 1 calc R U . . .
H01B H 0.505004 0.256130 0.763397 0.084 Uiso 1 1 calc R U . . .
H01C H 0.438657 0.298942 0.820685 0.084 Uiso 1 1 calc R U . . .
C017 C 0.5939(3) 0.2600(3) 0.4931(5) 0.0421(12) Uani 1 1 d . . . . .
C018 C 0.5025(4) 0.3180(3) 0.1870(5) 0.0561(15) Uani 1 1 d . . . . .
H01D H 0.498882 0.363369 0.208939 0.084 Uiso 1 1 calc R U . . .
H01E H 0.480931 0.310292 0.096877 0.084 Uiso 1 1 calc R U . . .
H01F H 0.554622 0.305098 0.186830 0.084 Uiso 1 1 calc R U . . .
C019 C 0.4631(4) 0.2091(3) 0.2611(6) 0.0608(16) Uani 1 1 d . . . . .
H01G H 0.514384 0.194088 0.267610 0.091 Uiso 1 1 calc R U . . .
H01H H 0.444586 0.202004 0.168532 0.091 Uiso 1 1 calc R U . . .
H01I H 0.432216 0.185658 0.326114 0.091 Uiso 1 1 calc R U . . .
C01A C 0.3852(3) 0.3488(3) 0.6025(6) 0.0667(18) Uani 1 1 d . . . . .
H01J H 0.352361 0.349125 0.682071 0.100 Uiso 1 1 calc R U . . .
H01K H 0.355340 0.346547 0.519237 0.100 Uiso 1 1 calc R U . . .
H01L H 0.414951 0.387744 0.601534 0.100 Uiso 1 1 calc R U . . .
C01B C 0.5857(4) 0.1907(3) 0.5370(7) 0.0634(17) Uani 1 1 d . . . . .
H01M H 0.553363 0.188241 0.617075 0.095 Uiso 1 1 calc R U . . .
H01N H 0.634510 0.173256 0.559788 0.095 Uiso 1 1 calc R U . . .
H01O H 0.563920 0.165989 0.462393 0.095 Uiso 1 1 calc R U . . .
C01C C 0.6352(3) 0.2990(3) 0.6040(5) 0.0518(14) Uani 1 1 d . . . . .
H01P H 0.635579 0.344043 0.578466 0.078 Uiso 1 1 calc R U . . .
H01Q H 0.686324 0.283623 0.611889 0.078 Uiso 1 1 calc R U . . .
H01R H 0.609928 0.293888 0.691636 0.078 Uiso 1 1 calc R U . . .
C01D C 0.3795(3) 0.3030(3) 0.2855(6) 0.0584(16) Uani 1 1 d . . . . .
H01S H 0.348657 0.278395 0.348640 0.088 Uiso 1 1 calc R U . . .
H01T H 0.360960 0.297419 0.192426 0.088 Uiso 1 1 calc R U . . .
H01U H 0.377458 0.348095 0.310200 0.088 Uiso 1 1 calc R U . . .
B01E B 0.2758(3) 0.4981(3) 0.2657(5) 0.0295(11) Uani 1 1 d . . . . .
C01F C 0.6428(3) 0.2640(3) 0.3644(6) 0.0575(16) Uani 1 1 d . . . . .
H01V H 0.618447 0.241617 0.289207 0.086 Uiso 1 1 calc R U . . .
H01W H 0.690985 0.244309 0.382761 0.086 Uiso 1 1 calc R U . . .
H01X H 0.650097 0.308728 0.339409 0.086 Uiso 1 1 calc R U . . .
C01G C 0.3929(4) 0.2287(3) 0.6070(7) 0.0673(19) Uani 1 1 d . . . . .
H01Y H 0.366407 0.225283 0.520111 0.101 Uiso 1 1 calc R U . . .
H H 0.357138 0.228421 0.682098 0.101 Uiso 1 1 calc R U . . .
HA H 0.426869 0.192674 0.616736 0.101 Uiso 1 1 calc R U . . .
Cl1A Cl 0.57565(18) 0.47740(11) -0.2552(2) 0.1188(9) Uani 1 1 d . . . . .
C3 C 0.500000 0.500000 -0.1574(10) 0.100(4) Uani 1 2 d S T P . .
H3A H 0.514565 0.535925 -0.097994 0.120 Uiso 0.5 1 calc R U P . .
H3B H 0.485436 0.464076 -0.097990 0.120 Uiso 0.5 1 calc R U P . .
H001 H 0.525(2) 0.3600(19) 0.455(4) 0.017(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 C00X 1.878(5) . ?
P001 C015 1.860(5) . ?
P001 C017 1.859(5) . ?
P001 H001 1.37(4) . ?
F003 C00S 1.355(6) . ?
F004 C00Q 1.363(5) . ?
F005 C00Z 1.356(5) . ?
F006 C00N 1.349(5) . ?
F007 C00T 1.360(5) . ?
F008 C00M 1.348(6) . ?
F009 C00P 1.346(5) . ?
O00A C00K 1.277(6) . ?
O00A B01E 1.543(6) . ?
F00B C00L 1.346(6) . ?
F00C C00W 1.339(6) . ?
F00D C00Y 1.349(6) . ?
F00E C010 1.335(6) . ?
F00F C00R 1.356(6) . ?
O00G C00K 1.207(6) . ?
F00H C014 1.337(5) . ?
F00I C00V 1.345(6) . ?
F00J C011 1.340(6) . ?
C00K N00O 1.476(6) . ?
C00L C00P 1.372(8) . ?
C00L C00Q 1.383(7) . ?
C00M C00R 1.377(7) . ?
C00M C013 1.402(6) . ?
C00N C00U 1.395(6) . ?
C00N C00Y 1.385(7) . ?
N00O N00O 1.245(8) 2_665 ?
C00P C00R 1.362(8) . ?
C00Q C013 1.382(6) . ?
C00S C00W 1.386(6) . ?
C00S C012 1.392(7) . ?
C00T C00U 1.384(6) . ?
C00T C00V 1.379(7) . ?
C00U B01E 1.645(7) . ?
C00V C011 1.380(8) . ?
C00W C014 1.380(8) . ?
C00X C018 1.530(7) . ?
C00X C019 1.514(8) . ?
C00X C01D 1.541(7) . ?
C00Y C011 1.357(8) . ?
C00Z C010 1.376(7) . ?
C00Z C012 1.377(7) . ?
C010 C014 1.377(8) . ?
C012 B01E 1.649(6) . ?
C013 B01E 1.629(7) . ?
C015 C016 1.533(7) . ?
C015 C01A 1.540(8) . ?
C015 C01G 1.523(8) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 C01B 1.529(8) . ?
C017 C01C 1.553(7) . ?
C017 C01F 1.544(7) . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C019 H01I 0.9800 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01A H01L 0.9800 . ?
C01B H01M 0.9800 . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01C H01P 0.9800 . ?
C01C H01Q 0.9800 . ?
C01C H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01D H01U 0.9800 . ?
C01F H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01G H01Y 0.9800 . ?
C01G H 0.9800 . ?
C01G HA 0.9800 . ?
Cl1A C3 1.736(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 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
C00X P001 H001 105.0(16) . . ?
C015 P001 C00X 114.3(2) . . ?
C015 P001 H001 108.5(16) . . ?
C017 P001 C00X 114.0(2) . . ?
C017 P001 C015 114.4(2) . . ?
C017 P001 H001 98.8(15) . . ?
C00K O00A B01E 120.2(4) . . ?
O00A C00K N00O 107.0(4) . . ?
O00G C00K O00A 129.7(4) . . ?
O00G C00K N00O 123.2(4) . . ?
F00B C00L C00P 120.3(4) . . ?
F00B C00L C00Q 120.3(5) . . ?
C00P C00L C00Q 119.4(5) . . ?
F008 C00M C00R 117.3(4) . . ?
F008 C00M C013 118.8(4) . . ?
C00R C00M C013 123.9(4) . . ?
F006 C00N C00U 120.5(4) . . ?
F006 C00N C00Y 115.6(4) . . ?
C00Y C00N C00U 123.8(5) . . ?
N00O N00O C00K 110.7(5) 2_665 . ?
F009 C00P C00L 120.3(5) . . ?
F009 C00P C00R 120.8(5) . . ?
C00R C00P C00L 119.0(4) . . ?
F004 C00Q C00L 115.0(4) . . ?
F004 C00Q C013 120.4(4) . . ?
C013 C00Q C00L 124.6(4) . . ?
F00F C00R C00M 120.1(5) . . ?
F00F C00R C00P 119.7(5) . . ?
C00P C00R C00M 120.2(5) . . ?
F003 C00S C00W 114.6(4) . . ?
F003 C00S C012 121.3(4) . . ?
C00W C00S C012 124.1(5) . . ?
F007 C00T C00U 120.4(4) . . ?
F007 C00T C00V 115.0(4) . . ?
C00V C00T C00U 124.5(5) . . ?
C00N C00U B01E 124.9(4) . . ?
C00T C00U C00N 113.4(4) . . ?
C00T C00U B01E 121.6(4) . . ?
F00I C00V C00T 121.3(5) . . ?
F00I C00V C011 119.9(5) . . ?
C00T C00V C011 118.8(5) . . ?
F00C C00W C00S 120.4(5) . . ?
F00C C00W C014 120.3(4) . . ?
C014 C00W C00S 119.2(5) . . ?
C018 C00X P001 107.5(3) . . ?
C018 C00X C01D 105.3(5) . . ?
C019 C00X P001 112.2(4) . . ?
C019 C00X C018 110.8(5) . . ?
C019 C00X C01D 109.6(5) . . ?
C01D C00X P001 111.2(4) . . ?
F00D C00Y C00N 120.1(5) . . ?
F00D C00Y C011 120.4(5) . . ?
C011 C00Y C00N 119.6(5) . . ?
F005 C00Z C010 115.4(4) . . ?
F005 C00Z C012 118.8(4) . . ?
C010 C00Z C012 125.8(5) . . ?
F00E C010 C00Z 121.3(5) . . ?
F00E C010 C014 120.1(4) . . ?
C00Z C010 C014 118.6(5) . . ?
F00J C011 C00V 119.6(5) . . ?
F00J C011 C00Y 120.7(5) . . ?
C00Y C011 C00V 119.7(5) . . ?
C00S C012 B01E 126.0(4) . . ?
C00Z C012 C00S 112.9(4) . . ?
C00Z C012 B01E 120.4(4) . . ?
C00M C013 B01E 120.3(4) . . ?
C00Q C013 C00M 113.0(4) . . ?
C00Q C013 B01E 126.5(4) . . ?
F00H C014 C00W 119.6(5) . . ?
F00H C014 C010 121.1(5) . . ?
C010 C014 C00W 119.3(4) . . ?
C016 C015 P001 112.6(4) . . ?
C016 C015 C01A 105.9(5) . . ?
C01A C015 P001 106.4(4) . . ?
C01G C015 P001 112.7(4) . . ?
C01G C015 C016 107.8(5) . . ?
C01G C015 C01A 111.3(5) . . ?
C015 C016 H01A 109.5 . . ?
C015 C016 H01B 109.5 . . ?
C015 C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C01B C017 P001 111.4(4) . . ?
C01B C017 C01C 110.6(5) . . ?
C01B C017 C01F 109.8(5) . . ?
C01C C017 P001 108.0(4) . . ?
C01F C017 P001 111.2(4) . . ?
C01F C017 C01C 105.7(4) . . ?
C00X C018 H01D 109.5 . . ?
C00X C018 H01E 109.5 . . ?
C00X C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00X C019 H01G 109.5 . . ?
C00X C019 H01H 109.5 . . ?
C00X C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C015 C01A H01J 109.5 . . ?
C015 C01A H01K 109.5 . . ?
C015 C01A H01L 109.5 . . ?
H01J C01A H01K 109.5 . . ?
H01J C01A H01L 109.5 . . ?
H01K C01A H01L 109.5 . . ?
C017 C01B H01M 109.5 . . ?
C017 C01B H01N 109.5 . . ?
C017 C01B H01O 109.5 . . ?
H01M C01B H01N 109.5 . . ?
H01M C01B H01O 109.5 . . ?
H01N C01B H01O 109.5 . . ?
C017 C01C H01P 109.5 . . ?
C017 C01C H01Q 109.5 . . ?
C017 C01C H01R 109.5 . . ?
H01P C01C H01Q 109.5 . . ?
H01P C01C H01R 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
C00X C01D H01S 109.5 . . ?
C00X C01D H01T 109.5 . . ?
C00X C01D H01U 109.5 . . ?
H01S C01D H01T 109.5 . . ?
H01S C01D H01U 109.5 . . ?
H01T C01D H01U 109.5 . . ?
O00A B01E C00U 104.7(4) . . ?
O00A B01E C012 103.1(3) . . ?
O00A B01E C013 111.8(4) . . ?
C00U B01E C012 114.2(4) . . ?
C013 B01E C00U 106.0(3) . . ?
C013 B01E C012 116.4(4) . . ?
C017 C01F H01V 109.5 . . ?
C017 C01F H01W 109.5 . . ?
C017 C01F H01X 109.5 . . ?
H01V C01F H01W 109.5 . . ?
H01V C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?
C015 C01G H01Y 109.5 . . ?
C015 C01G H 109.5 . . ?
C015 C01G HA 109.5 . . ?
H01Y C01G H 109.5 . . ?
H01Y C01G HA 109.5 . . ?
H C01G HA 109.5 . . ?
Cl1A C3 Cl1A 112.8(6) . 2_665 ?
Cl1A C3 H3A 109.0 . . ?
Cl1A C3 H3A 109.0 2_665 . ?
Cl1A C3 H3B 109.0 2_665 . ?
Cl1A C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?

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
F003 C00S C00W F00C 0.3(6) . . . . ?
F003 C00S C00W C014 -179.3(4) . . . . ?
F003 C00S C012 C00Z -180.0(4) . . . . ?
F003 C00S C012 B01E 8.9(7) . . . . ?
F004 C00Q C013 C00M -178.8(4) . . . . ?
F004 C00Q C013 B01E -4.9(7) . . . . ?
F005 C00Z C010 F00E -2.1(7) . . . . ?
F005 C00Z C010 C014 178.6(4) . . . . ?
F005 C00Z C012 C00S -179.9(4) . . . . ?
F005 C00Z C012 B01E -8.2(6) . . . . ?
F006 C00N C00U C00T 179.9(4) . . . . ?
F006 C00N C00U B01E -3.6(7) . . . . ?
F006 C00N C00Y F00D 2.5(7) . . . . ?
F006 C00N C00Y C011 -178.4(4) . . . . ?
F007 C00T C00U C00N 177.0(4) . . . . ?
F007 C00T C00U B01E 0.4(6) . . . . ?
F007 C00T C00V F00I 2.7(6) . . . . ?
F007 C00T C00V C011 -176.8(4) . . . . ?
F008 C00M C00R F00F 0.1(7) . . . . ?
F008 C00M C00R C00P -178.3(4) . . . . ?
F008 C00M C013 C00Q 178.0(4) . . . . ?
F008 C00M C013 B01E 3.7(7) . . . . ?
F009 C00P C00R F00F 0.9(7) . . . . ?
F009 C00P C00R C00M 179.3(4) . . . . ?
O00A C00K N00O N00O 150.9(3) . . . 2_665 ?
F00B C00L C00P F009 0.9(7) . . . . ?
F00B C00L C00P C00R -178.9(4) . . . . ?
F00B C00L C00Q F004 -1.1(6) . . . . ?
F00B C00L C00Q C013 178.5(4) . . . . ?
F00C C00W C014 F00H -0.7(7) . . . . ?
F00C C00W C014 C010 179.5(5) . . . . ?
F00D C00Y C011 F00J -1.9(8) . . . . ?
F00D C00Y C011 C00V 179.9(5) . . . . ?
F00E C010 C014 F00H 2.2(8) . . . . ?
F00E C010 C014 C00W -178.0(5) . . . . ?
O00G C00K N00O N00O -30.7(5) . . . 2_665 ?
F00I C00V C011 F00J -0.2(7) . . . . ?
F00I C00V C011 C00Y 178.0(4) . . . . ?
C00K O00A B01E C00U 176.2(3) . . . . ?
C00K O00A B01E C012 -64.0(5) . . . . ?
C00K O00A B01E C013 61.8(5) . . . . ?
C00L C00P C00R F00F -179.3(4) . . . . ?
C00L C00P C00R C00M -0.9(7) . . . . ?
C00L C00Q C013 C00M 1.6(7) . . . . ?
C00L C00Q C013 B01E 175.5(4) . . . . ?
C00M C013 B01E O00A -171.6(4) . . . . ?
C00M C013 B01E C00U 74.8(5) . . . . ?
C00M C013 B01E C012 -53.4(6) . . . . ?
C00N C00U B01E O00A 143.2(4) . . . . ?
C00N C00U B01E C012 31.1(6) . . . . ?
C00N C00U B01E C013 -98.4(5) . . . . ?
C00N C00Y C011 F00J 179.1(5) . . . . ?
C00N C00Y C011 C00V 0.8(8) . . . . ?
C00P C00L C00Q F004 179.4(4) . . . . ?
C00P C00L C00Q C013 -1.0(7) . . . . ?
C00Q C00L C00P F009 -179.6(4) . . . . ?
C00Q C00L C00P C00R 0.6(7) . . . . ?
C00Q C013 B01E O00A 14.9(6) . . . . ?
C00Q C013 B01E C00U -98.7(5) . . . . ?
C00Q C013 B01E C012 133.1(4) . . . . ?
C00R C00M C013 C00Q -1.9(7) . . . . ?
C00R C00M C013 B01E -176.3(4) . . . . ?
C00S C00W C014 F00H 178.9(4) . . . . ?
C00S C00W C014 C010 -0.9(7) . . . . ?
C00S C012 B01E O00A 103.8(5) . . . . ?
C00S C012 B01E C00U -143.1(4) . . . . ?
C00S C012 B01E C013 -19.0(6) . . . . ?
C00T C00U B01E O00A -40.6(5) . . . . ?
C00T C00U B01E C012 -152.7(4) . . . . ?
C00T C00U B01E C013 77.8(5) . . . . ?
C00T C00V C011 F00J 179.2(4) . . . . ?
C00T C00V C011 C00Y -2.5(7) . . . . ?
C00U C00N C00Y F00D 179.9(4) . . . . ?
C00U C00N C00Y C011 -1.0(8) . . . . ?
C00U C00T C00V F00I -175.9(4) . . . . ?
C00U C00T C00V C011 4.6(7) . . . . ?
C00V C00T C00U C00N -4.5(7) . . . . ?
C00V C00T C00U B01E 178.8(4) . . . . ?
C00W C00S C012 C00Z 1.4(6) . . . . ?
C00W C00S C012 B01E -169.8(4) . . . . ?
C00X P001 C015 C016 170.2(4) . . . . ?
C00X P001 C015 C01A -74.3(4) . . . . ?
C00X P001 C015 C01G 48.0(5) . . . . ?
C00X P001 C017 C01B -81.0(4) . . . . ?
C00X P001 C017 C01C 157.4(4) . . . . ?
C00X P001 C017 C01F 41.8(5) . . . . ?
C00Y C00N C00U C00T 2.7(7) . . . . ?
C00Y C00N C00U B01E 179.2(4) . . . . ?
C00Z C010 C014 F00H -178.4(5) . . . . ?
C00Z C010 C014 C00W 1.4(7) . . . . ?
C00Z C012 B01E O00A -66.7(5) . . . . ?
C00Z C012 B01E C00U 46.3(5) . . . . ?
C00Z C012 B01E C013 170.4(4) . . . . ?
C010 C00Z C012 C00S -0.9(7) . . . . ?
C010 C00Z C012 B01E 170.8(4) . . . . ?
C012 C00S C00W F00C 179.1(4) . . . . ?
C012 C00S C00W C014 -0.5(7) . . . . ?
C012 C00Z C010 F00E 178.9(4) . . . . ?
C012 C00Z C010 C014 -0.5(8) . . . . ?
C013 C00M C00R F00F -179.9(4) . . . . ?
C013 C00M C00R C00P 1.7(8) . . . . ?
C015 P001 C00X C018 151.4(4) . . . . ?
C015 P001 C00X C019 -86.5(5) . . . . ?
C015 P001 C00X C01D 36.6(5) . . . . ?
C015 P001 C017 C01B 53.2(5) . . . . ?
C015 P001 C017 C01C -68.5(4) . . . . ?
C015 P001 C017 C01F 176.0(4) . . . . ?
C017 P001 C00X C018 -74.4(4) . . . . ?
C017 P001 C00X C019 47.7(5) . . . . ?
C017 P001 C00X C01D 170.8(4) . . . . ?
C017 P001 C015 C016 36.2(5) . . . . ?
C017 P001 C015 C01A 151.8(4) . . . . ?
C017 P001 C015 C01G -86.0(4) . . . . ?
B01E O00A C00K O00G 4.6(7) . . . . ?
B01E O00A C00K N00O -177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2233649'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2022-12-30 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H31 B F15 N2 O2 P, 0.25(C2 H3 N)'
_chemical_formula_sum            'C44.50 H31.75 B F15 N2.25 O2 P'
_chemical_formula_weight         956.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2472(4)
_cell_length_b                   18.1497(6)
_cell_length_c                   18.8421(6)
_cell_angle_alpha                99.604(2)
_cell_angle_beta                 106.074(2)
_cell_angle_gamma                93.126(2)
_cell_volume                     4267.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      67.72
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.1133
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55658
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.305
_diffrn_reflns_theta_min         3.163
_diffrn_ambient_temperature      302.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7922
_reflns_number_total             16076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         16076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1101
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2720
_refine_ls_wR_factor_ref         0.3298
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C28(0.5) N2(0.5)
3.a Riding coordinates:
 N00P(H00P), N00X(H00X)
3.b Aromatic/amide H refined with riding coordinates:
 C01T(H01T), C01Z(H01Z), C026(H026), C24(H24), C02D(H02G), C02J(H02J),
 C02K(H02K), C02N(H02N), C02P(H02P), C02Q(H02Q), C02V(H02V), C02X(H02X), C1(H1),
  C5(H5), C13(H13), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C19(H19), C21(H21), C25(H25)
3.c Idealised Me refined as rotating group:
 C02C(H02D,H02E,H02F), C02H(H02A,H02B,H02C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C12(H12A,H12B,H12C),
  C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.59777(10) 0.71794(7) 0.80909(7) 0.0612(3) Uani 1 1 d . . . . .
P002 P 0.08710(10) 0.24763(8) 0.68668(8) 0.0654(3) Uani 1 1 d . . . . .
F003 F 1.0536(2) 0.6771(2) 0.72054(18) 0.0808(9) Uani 1 1 d . . . . .
F004 F 0.7257(2) 0.54146(19) 0.69646(19) 0.0834(9) Uani 1 1 d . . . . .
F005 F 0.3116(3) 0.2052(2) 0.82039(18) 0.0850(9) Uani 1 1 d . . . . .
F006 F 0.1965(2) 0.0656(2) 0.5645(2) 0.0845(9) Uani 1 1 d . . . . .
F007 F 0.8326(3) 0.6867(2) 0.94211(19) 0.0871(9) Uani 1 1 d . . . . .
F008 F 0.5496(3) 0.1738(2) 0.6145(2) 0.0886(10) Uani 1 1 d . . . . .
F009 F 0.4399(3) 0.32488(19) 0.7786(2) 0.0849(9) Uani 1 1 d . . . . .
F00A F 0.5405(3) 0.07898(19) 0.7231(2) 0.0881(9) Uani 1 1 d . . . . .
F00B F 1.0849(3) 0.5906(2) 0.8389(2) 0.0888(9) Uani 1 1 d . . . . .
F00C F 0.3343(3) -0.01330(19) 0.6505(2) 0.0923(10) Uani 1 1 d . . . . .
F00D F 0.9358(3) 0.8187(2) 0.8891(2) 0.0964(11) Uani 1 1 d . . . . .
O00E O 0.8778(3) 0.7744(2) 0.7333(2) 0.0722(9) Uani 1 1 d . . . . .
F00F F 1.0353(3) 0.6213(3) 0.5799(2) 0.0978(11) Uani 1 1 d . . . . .
F00G F 0.9047(3) 0.4823(2) 0.7777(2) 0.0975(11) Uani 1 1 d . . . . .
O00H O 0.3871(3) 0.2887(2) 0.6227(2) 0.0737(9) Uani 1 1 d . . . . .
F00I F 0.7128(3) 0.4838(2) 0.5551(2) 0.1057(12) Uani 1 1 d . . . . .
F00J F 0.7793(3) 0.2699(3) 0.8946(2) 0.1100(13) Uani 1 1 d . . . . .
F00K F 0.2031(3) -0.0035(2) 0.4308(2) 0.1030(12) Uani 1 1 d . . . . .
F00L F 0.6308(3) 0.3687(2) 0.8706(2) 0.1032(12) Uani 1 1 d . . . . .
F00M F 0.8661(3) 0.5220(3) 0.4943(2) 0.1069(12) Uani 1 1 d . . . . .
O00N O 0.6990(3) 0.7613(2) 0.6934(2) 0.0793(10) Uani 1 1 d . . . . .
O00O O 0.2106(3) 0.2949(2) 0.5788(2) 0.0786(10) Uani 1 1 d . . . . .
N00P N 0.6915(3) 0.6712(2) 0.7878(2) 0.0632(10) Uani 1 1 d . . . . .
H00P H 0.664480 0.640612 0.745664 0.076 Uiso 1 1 d R U . . .
N00Q N 0.2806(3) 0.2225(2) 0.6671(2) 0.0626(10) Uani 1 1 d . . . . .
F00R F 0.2674(4) -0.0970(2) 0.7322(3) 0.1188(15) Uani 1 1 d . . . . .
F00S F 0.7304(3) 0.1243(2) 0.8190(3) 0.1132(14) Uani 1 1 d . . . . .
F00T F 0.2504(4) 0.1198(3) 0.9045(2) 0.1209(15) Uani 1 1 d . . . . .
N00U N 0.7917(3) 0.7030(2) 0.7877(2) 0.0618(9) Uani 1 1 d . . . . .
F00V F 0.5502(3) 0.1075(3) 0.4800(2) 0.1106(13) Uani 1 1 d . . . . .
F00W F 0.3789(4) 0.0164(3) 0.3856(2) 0.1152(14) Uani 1 1 d . . . . .
N00X N 0.1734(3) 0.1973(2) 0.6592(2) 0.0652(10) Uani 1 1 d . . . . .
H00X H 0.172816 0.155913 0.675714 0.078 Uiso 1 1 d R U . . .
F00Y F 1.2713(3) 0.6562(3) 0.9291(3) 0.1250(16) Uani 1 1 d . . . . .
F00Z F 0.8137(4) 0.5949(3) 1.0347(2) 0.1240(16) Uani 1 1 d . . . . .
F010 F 1.1217(4) 0.8824(3) 0.9735(3) 0.1284(17) Uani 1 1 d . . . . .
F011 F 1.2937(3) 0.8026(3) 0.9960(3) 0.139(2) Uani 1 1 d . . . . .
F012 F 0.8481(5) 0.4466(3) 1.0024(3) 0.142(2) Uani 1 1 d . . . . .
F013 F 0.2231(4) -0.0337(3) 0.8602(3) 0.1370(19) Uani 1 1 d . . . . .
F014 F 0.8948(5) 0.3948(2) 0.8732(3) 0.1397(19) Uani 1 1 d . . . . .
C015 C 0.8909(4) 0.6131(3) 0.7187(3) 0.0649(12) Uani 1 1 d . . . . .
C016 C 0.7818(4) 0.7485(3) 0.7340(3) 0.0640(12) Uani 1 1 d . . . . .
C017 C 0.3742(4) 0.1225(3) 0.6000(3) 0.0655(12) Uani 1 1 d . . . . .
C018 C 0.2865(4) 0.2708(3) 0.6185(3) 0.0643(12) Uani 1 1 d . . . . .
C019 C 0.5699(4) 0.6828(3) 0.8879(3) 0.0664(12) Uani 1 1 d . . . . .
C01A C 0.1404(4) 0.3442(3) 0.7195(3) 0.0719(13) Uani 1 1 d . . . . .
C01B C 0.4792(4) 0.6929(3) 0.7312(3) 0.0658(12) Uani 1 1 d . . . . .
C01C C 0.6394(4) 0.8166(3) 0.8369(3) 0.0697(13) Uani 1 1 d . . . . .
C01D C 0.4793(4) 0.2000(3) 0.7431(3) 0.0679(12) Uani 1 1 d . . . . .
C01E C 0.8661(4) 0.5900(3) 0.8533(3) 0.0686(13) Uani 1 1 d . . . . .
C01F C 0.9658(4) 0.6298(3) 0.6826(3) 0.0691(13) Uani 1 1 d . . . . .
C01G C 0.8067(4) 0.5632(3) 0.6703(3) 0.0696(13) Uani 1 1 d . . . . .
C01H C 0.5093(4) 0.2723(3) 0.7837(3) 0.0727(14) Uani 1 1 d . . . . .
C01I C 0.5518(4) 0.6050(3) 0.8845(3) 0.0716(13) Uani 1 1 d . . . . .
C01J C 0.4602(4) 0.1300(3) 0.5714(3) 0.0742(14) Uani 1 1 d . . . . .
C01K C 0.8441(5) 0.6129(3) 0.9207(3) 0.0768(15) Uani 1 1 d . . . . .
C01L C 0.9986(4) 0.7004(3) 0.8565(3) 0.0681(13) Uani 1 1 d . . . . .
C01M C 0.9596(4) 0.6016(3) 0.6092(3) 0.0733(13) Uani 1 1 d . . . . .
C01N C 0.0558(4) 0.2115(3) 0.7628(3) 0.0710(13) Uani 1 1 d . . . . .
C01O C 0.3212(4) 0.1023(3) 0.7288(3) 0.0713(13) Uani 1 1 d . . . . .
C01P C 0.8815(5) 0.5146(3) 0.8400(4) 0.0797(15) Uani 1 1 d . . . . .
C01Q C 0.5592(4) 0.1523(3) 0.7583(3) 0.0733(14) Uani 1 1 d . . . . .
C01R C 0.0254(4) 0.1343(4) 0.7545(3) 0.0790(15) Uani 1 1 d . . . . .
C01S C -0.0331(4) 0.2281(3) 0.6083(3) 0.0746(14) Uani 1 1 d . . . . .
C01T C 0.2233(5) 0.3586(3) 0.7860(4) 0.0799(15) Uani 1 1 d . . . . .
H01T H 0.246299 0.319149 0.809902 0.096 Uiso 1 1 calc R U . . .
C01U C 0.2895(4) 0.0777(3) 0.5473(3) 0.0707(13) Uani 1 1 d . . . . .
C01V C 0.8730(5) 0.5517(4) 0.5648(3) 0.0796(15) Uani 1 1 d . . . . .
C01W C 0.1057(5) 0.4045(4) 0.6814(4) 0.0850(16) Uani 1 1 d . . . . .
C01X C 1.0158(5) 0.7740(4) 0.8939(3) 0.0778(15) Uani 1 1 d . . . . .
C01Y C 1.0896(5) 0.6643(4) 0.8722(3) 0.0798(16) Uani 1 1 d . . . . .
C01Z C 0.5636(5) 0.7337(4) 0.9504(3) 0.0753(14) Uani 1 1 d . . . . .
H01Z H 0.574615 0.785106 0.951955 0.090 Uiso 1 1 calc R U . . .
C020 C 0.3109(4) 0.0239(3) 0.7113(4) 0.0799(16) Uani 1 1 d . . . . .
C021 C 0.7968(5) 0.5334(3) 0.5968(4) 0.0814(15) Uani 1 1 d . . . . .
C022 C 0.6825(4) 0.2467(4) 0.8455(3) 0.0822(16) Uani 1 1 d . . . . .
C023 C 0.8904(5) 0.8375(3) 0.6945(4) 0.0786(15) Uani 1 1 d . . . . .
C024 C 0.3005(4) 0.1301(4) 0.7959(3) 0.0754(14) Uani 1 1 d . . . . .
C025 C 0.6082(5) 0.2957(3) 0.8336(3) 0.0791(15) Uani 1 1 d . . . . .
C026 C 0.4887(5) 0.6583(3) 0.6615(3) 0.0786(15) Uani 1 1 d . . . . .
H026 H 0.555683 0.651240 0.656647 0.094 Uiso 1 1 calc R U . . .
C027 C 0.3786(4) 0.7060(3) 0.7389(3) 0.0776(15) Uani 1 1 d . . . . .
C028 C 0.6001(5) 0.8726(3) 0.7964(4) 0.0811(15) Uani 1 1 d . . . . .
C24 C 0.7225(5) 0.8367(3) 0.9046(3) 0.0781(15) Uani 1 1 d . . . . .
H24 H 0.749541 0.799458 0.930599 0.094 Uiso 1 1 calc R U . . .
C02A C 0.4628(5) 0.0958(4) 0.5019(4) 0.0845(16) Uani 1 1 d . . . . .
C02B C 0.6578(5) 0.1741(4) 0.8067(4) 0.0842(16) Uani 1 1 d . . . . .
C02C C 0.0219(5) 0.0764(3) 0.6862(4) 0.0863(17) Uani 1 1 d . . . . .
H02D H -0.015939 0.093372 0.641643 0.129 Uiso 1 1 calc R U . . .
H02E H -0.013138 0.029679 0.688830 0.129 Uiso 1 1 calc R U . . .
H02F H 0.092652 0.069368 0.684713 0.129 Uiso 1 1 calc R U . . .
C02D C -0.0227(5) 0.1995(4) 0.5365(4) 0.0867(17) Uani 1 1 d . . . . .
H02G H 0.044170 0.195437 0.530306 0.104 Uiso 1 1 calc R U . . .
C02E C 0.2892(5) 0.0412(4) 0.4774(4) 0.0823(15) Uani 1 1 d . . . . .
C02F C 1.1132(6) 0.8087(4) 0.9409(4) 0.096(2) Uani 1 1 d . . . . .
C02G C 0.3763(6) 0.0512(4) 0.4540(4) 0.0855(16) Uani 1 1 d . . . . .
C02H C 0.5545(5) 0.5455(3) 0.8197(4) 0.0859(17) Uani 1 1 d . . . . .
H02A H 0.520332 0.560724 0.773285 0.129 Uiso 1 1 calc R U . . .
H02B H 0.518270 0.499191 0.822344 0.129 Uiso 1 1 calc R U . . .
H02C H 0.626522 0.538404 0.822040 0.129 Uiso 1 1 calc R U . . .
C02I C 0.4190(5) 0.3539(3) 0.5929(4) 0.0801(15) Uani 1 1 d . . . . .
C02J C 0.5409(5) 0.7078(4) 1.0103(3) 0.0875(17) Uani 1 1 d . . . . .
H02J H 0.538050 0.741787 1.052299 0.105 Uiso 1 1 calc R U . . .
C02K C 0.0527(5) 0.2620(4) 0.8281(4) 0.0856(17) Uani 1 1 d . . . . .
H02K H 0.069587 0.313279 0.832580 0.103 Uiso 1 1 calc R U . . .
C02L C 0.2785(5) -0.0213(4) 0.7541(4) 0.0893(18) Uani 1 1 d . . . . .
C02M C 0.8370(6) 0.5665(4) 0.9703(3) 0.092(2) Uani 1 1 d . . . . .
C02N C 0.2908(5) 0.6810(5) 0.6751(4) 0.100(2) Uani 1 1 d . . . . .
H02N H 0.223308 0.688408 0.678541 0.121 Uiso 1 1 calc R U . . .
C02P C 0.5284(5) 0.5824(4) 0.9458(4) 0.0882(18) Uani 1 1 d . . . . .
H02P H 0.516200 0.531326 0.945224 0.106 Uiso 1 1 calc R U . . .
C02Q C 0.2722(5) 0.4309(4) 0.8171(4) 0.0930(19) Uani 1 1 d . . . . .
H02Q H 0.327598 0.439933 0.861478 0.112 Uiso 1 1 calc R U . . .
C02R C 0.2678(5) 0.0860(5) 0.8402(4) 0.093(2) Uani 1 1 d . . . . .
B02T B 0.3644(4) 0.1627(3) 0.6831(3) 0.0625(13) Uani 1 1 d . . . . .
C02V C 0.4012(6) 0.6343(4) 0.5995(4) 0.098(2) Uani 1 1 d . . . . .
H02V H 0.408639 0.611023 0.553648 0.117 Uiso 1 1 calc R U . . .
C02W C -0.1337(5) 0.2384(5) 0.6162(4) 0.0934(19) Uani 1 1 d . . . . .
C02X C 0.5229(6) 0.6333(5) 1.0073(4) 0.098(2) Uani 1 1 d . . . . .
H02X H 0.506708 0.616198 1.047058 0.117 Uiso 1 1 calc R U . . .
C1 C 0.0247(6) 0.2348(5) 0.8851(4) 0.101(2) Uani 1 1 d . . . . .
H1 H 0.026274 0.267726 0.928947 0.121 Uiso 1 1 calc R U . . .
B2 B 0.8864(4) 0.6528(3) 0.8034(3) 0.0642(13) Uani 1 1 d . . . . .
C3 C 0.3598(5) 0.7472(5) 0.8070(4) 0.100(2) Uani 1 1 d . . . . .
H3A H 0.367060 0.715392 0.843628 0.149 Uiso 1 1 calc R U . . .
H3B H 0.289662 0.762342 0.794825 0.149 Uiso 1 1 calc R U . . .
H3C H 0.410265 0.790904 0.827132 0.149 Uiso 1 1 calc R U . . .
C4 C 0.8354(6) 0.9025(4) 0.7220(5) 0.097(2) Uani 1 1 d . . . . .
H4A H 0.861276 0.915933 0.775789 0.145 Uiso 1 1 calc R U . . .
H4B H 0.760647 0.888098 0.707185 0.145 Uiso 1 1 calc R U . . .
H4C H 0.849427 0.944837 0.700295 0.145 Uiso 1 1 calc R U . . .
C16 C 0.3756(7) 0.4234(4) 0.6239(5) 0.104(2) Uani 1 1 d . . . . .
H16A H 0.403700 0.466295 0.609088 0.157 Uiso 1 1 calc R U . . .
H16B H 0.395462 0.430549 0.677759 0.157 Uiso 1 1 calc R U . . .
H16C H 0.299930 0.417432 0.604397 0.157 Uiso 1 1 calc R U . . .
C2 C 0.0183(7) 0.3962(4) 0.6088(4) 0.107(2) Uani 1 1 d . . . . .
H2A H 0.033926 0.360333 0.570733 0.161 Uiso 1 1 calc R U . . .
H2B H 0.012497 0.443875 0.593141 0.161 Uiso 1 1 calc R U . . .
H2C H -0.047234 0.379062 0.616187 0.161 Uiso 1 1 calc R U . . .
C17 C 0.3817(7) 0.3351(5) 0.5073(4) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.305945 0.331176 0.490240 0.167 Uiso 1 1 calc R U . . .
H17B H 0.405323 0.288089 0.490169 0.167 Uiso 1 1 calc R U . . .
H17C H 0.410358 0.374036 0.487451 0.167 Uiso 1 1 calc R U . . .
C5 C 0.6447(7) 0.9470(4) 0.8283(5) 0.101(2) Uani 1 1 d . . . . .
H5 H 0.618746 0.985359 0.803580 0.122 Uiso 1 1 calc R U . . .
C13 C -0.0018(6) 0.1105(5) 0.8148(4) 0.099(2) Uani 1 1 d . . . . .
H13 H -0.017998 0.059463 0.812209 0.119 Uiso 1 1 calc R U . . .
C7 C 0.7641(6) 0.9104(4) 0.9330(4) 0.102(2) Uani 1 1 d . . . . .
H7 H 0.818215 0.922965 0.977931 0.123 Uiso 1 1 calc R U . . .
C8 C -0.2199(5) 0.2135(6) 0.5531(5) 0.114(3) Uani 1 1 d . . . . .
H8 H -0.287479 0.216734 0.558181 0.137 Uiso 1 1 calc R U . . .
C9 C 0.7246(7) 0.9650(4) 0.8941(5) 0.109(2) Uani 1 1 d . . . . .
H9 H 0.752532 1.014842 0.912758 0.131 Uiso 1 1 calc R U . . .
C10 C -0.2098(5) 0.1847(5) 0.4841(5) 0.109(2) Uani 1 1 d . . . . .
H10 H -0.269603 0.170073 0.443108 0.131 Uiso 1 1 calc R U . . .
C11 C -0.1113(6) 0.1774(5) 0.4755(4) 0.105(2) Uani 1 1 d . . . . .
H11 H -0.104050 0.157588 0.428516 0.125 Uiso 1 1 calc R U . . .
C12 C 1.0108(5) 0.8563(4) 0.7214(5) 0.106(2) Uani 1 1 d . . . . .
H12A H 1.030427 0.895283 0.697514 0.159 Uiso 1 1 calc R U . . .
H12B H 1.043836 0.812284 0.708569 0.159 Uiso 1 1 calc R U . . .
H12C H 1.033411 0.873194 0.774976 0.159 Uiso 1 1 calc R U . . .
C14 C 0.1579(6) 0.4753(4) 0.7157(5) 0.104(2) Uani 1 1 d . . . . .
H14 H 0.137346 0.515671 0.692474 0.125 Uiso 1 1 calc R U . . .
C15 C -0.1531(7) 0.2750(7) 0.6883(5) 0.135(3) Uani 1 1 d . . . . .
H15A H -0.156093 0.237945 0.718811 0.203 Uiso 1 1 calc R U . . .
H15B H -0.218940 0.296587 0.677080 0.203 Uiso 1 1 calc R U . . .
H15C H -0.096766 0.313683 0.715061 0.203 Uiso 1 1 calc R U . . .
C18 C 0.5188(5) 0.8594(4) 0.7203(4) 0.0931(18) Uani 1 1 d . . . . .
H18A H 0.539087 0.821635 0.686292 0.140 Uiso 1 1 calc R U . . .
H18B H 0.514170 0.905304 0.701204 0.140 Uiso 1 1 calc R U . . .
H18C H 0.451262 0.842758 0.724997 0.140 Uiso 1 1 calc R U . . .
C19 C 0.3032(6) 0.6460(5) 0.6078(4) 0.105(2) Uani 1 1 d . . . . .
H19 H 0.243642 0.629755 0.566948 0.126 Uiso 1 1 calc R U . . .
C23 C 0.2562(5) 0.0094(4) 0.8182(5) 0.098(2) Uani 1 1 d . . . . .
C20 C 0.8521(8) 0.8102(5) 0.6115(4) 0.113(3) Uani 1 1 d . . . . .
H20A H 0.776489 0.800451 0.595967 0.169 Uiso 1 1 calc R U . . .
H20B H 0.882336 0.764812 0.598652 0.169 Uiso 1 1 calc R U . . .
H20C H 0.872877 0.847841 0.586577 0.169 Uiso 1 1 calc R U . . .
C21 C 0.2377(6) 0.4891(4) 0.7815(6) 0.111(3) Uani 1 1 d . . . . .
H21 H 0.268927 0.537994 0.802357 0.133 Uiso 1 1 calc R U . . .
C25 C -0.0052(6) 0.1605(5) 0.8777(4) 0.110(3) Uani 1 1 d . . . . .
H25 H -0.027894 0.143201 0.915048 0.132 Uiso 1 1 calc R U . . .
C22 C 0.5386(6) 0.3592(5) 0.6204(6) 0.123(3) Uani 1 1 d . . . . .
H22A H 0.568191 0.398115 0.600990 0.184 Uiso 1 1 calc R U . . .
H22B H 0.561804 0.312077 0.603281 0.184 Uiso 1 1 calc R U . . .
H22C H 0.561634 0.370805 0.674410 0.184 Uiso 1 1 calc R U . . .
C27 C 1.1874(5) 0.6968(5) 0.9180(4) 0.094(2) Uani 1 1 d . . . . .
C26 C 1.1991(5) 0.7691(5) 0.9518(4) 0.098(2) Uani 1 1 d . . . . .
C30 C 0.8758(6) 0.4670(4) 0.8893(5) 0.098(2) Uani 1 1 d . . . . .
C6 C 0.8535(6) 0.4924(4) 0.9539(4) 0.098(2) Uani 1 1 d . . . . .
C29 C 0.4876(7) 0.9249(5) 1.0713(8) 0.076(3) Uani 0.5 1 d . . P . .
H29A H 0.420363 0.904573 1.073610 0.113 Uiso 0.5 1 calc R U P . .
H29B H 0.508647 0.972591 1.105070 0.113 Uiso 0.5 1 calc R U P . .
H29C H 0.539316 0.891013 1.085733 0.113 Uiso 0.5 1 calc R U P . .
C28 C 0.4799(16) 0.9340(9) 1.0026(18) 0.129(8) Uani 0.5 1 d . . P . .
N2 N 0.4726(10) 0.9308(6) 0.9436(7) 0.082(3) Uani 0.5 1 d . . P . .


_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
P001 N00P 1.643(4) . ?
P001 C019 1.828(5) . ?
P001 C01B 1.803(5) . ?
P001 C01C 1.791(5) . ?
P002 N00X 1.641(5) . ?
P002 C01A 1.792(6) . ?
P002 C01N 1.809(5) . ?
P002 C01S 1.818(6) . ?
F003 C01F 1.353(6) . ?
F004 C01G 1.365(6) . ?
F005 C024 1.352(7) . ?
F006 C01U 1.374(6) . ?
F007 C01K 1.363(7) . ?
F008 C01J 1.358(6) . ?
F009 C01H 1.357(7) . ?
F00A C01Q 1.361(7) . ?
F00B C01Y 1.370(8) . ?
F00C C020 1.352(8) . ?
F00D C01X 1.361(8) . ?
O00E C016 1.335(6) . ?
O00E C023 1.483(6) . ?
F00F C01M 1.330(6) . ?
F00G C01P 1.344(8) . ?
O00H C018 1.332(6) . ?
O00H C02I 1.480(6) . ?
F00I C021 1.356(6) . ?
F00J C022 1.354(6) . ?
F00K C02E 1.355(7) . ?
F00L C025 1.366(7) . ?
F00M C01V 1.324(7) . ?
O00N C016 1.210(6) . ?
O00O C018 1.226(6) . ?
N00P H00P 0.8602 . ?
N00P N00U 1.419(5) . ?
N00Q N00X 1.428(5) . ?
N00Q C018 1.383(7) . ?
N00Q B02T 1.599(7) . ?
F00R C02L 1.354(8) . ?
F00S C02B 1.355(8) . ?
F00T C02R 1.348(9) . ?
N00U C016 1.394(7) . ?
N00U B2 1.580(8) . ?
F00V C02A 1.351(7) . ?
F00W C02G 1.348(7) . ?
N00X H00X 0.8598 . ?
F00Y C27 1.354(9) . ?
F00Z C02M 1.360(8) . ?
F010 C02F 1.360(9) . ?
F011 C26 1.343(7) . ?
F012 C6 1.346(7) . ?
F013 C23 1.339(7) . ?
F014 C30 1.349(9) . ?
C015 C01F 1.396(7) . ?
C015 C01G 1.396(7) . ?
C015 B2 1.655(8) . ?
C017 C01J 1.398(8) . ?
C017 C01U 1.386(7) . ?
C017 B02T 1.656(8) . ?
C019 C01I 1.406(7) . ?
C019 C01Z 1.396(8) . ?
C01A C01T 1.394(8) . ?
C01A C01W 1.435(9) . ?
C01B C026 1.399(8) . ?
C01B C027 1.408(8) . ?
C01C C028 1.407(8) . ?
C01C C24 1.413(8) . ?
C01D C01H 1.381(8) . ?
C01D C01Q 1.402(8) . ?
C01D B02T 1.653(7) . ?
C01E C01K 1.383(8) . ?
C01E C01P 1.386(8) . ?
C01E B2 1.650(7) . ?
C01F C01M 1.370(8) . ?
C01G C021 1.366(9) . ?
C01H C025 1.381(8) . ?
C01I C02H 1.499(9) . ?
C01I C02P 1.394(8) . ?
C01J C02A 1.362(9) . ?
C01K C02M 1.375(9) . ?
C01L C01X 1.377(8) . ?
C01L C01Y 1.386(9) . ?
C01L B2 1.645(7) . ?
C01M C01V 1.392(8) . ?
C01N C01R 1.408(8) . ?
C01N C02K 1.417(9) . ?
C01O C020 1.397(8) . ?
C01O C024 1.385(9) . ?
C01O B02T 1.670(7) . ?
C01P C30 1.383(9) . ?
C01Q C02B 1.362(8) . ?
C01R C02C 1.506(9) . ?
C01R C13 1.408(9) . ?
C01S C02D 1.413(9) . ?
C01S C02W 1.400(8) . ?
C01T H01T 0.9300 . ?
C01T C02Q 1.388(9) . ?
C01U C02E 1.371(9) . ?
C01V C021 1.364(9) . ?
C01W C2 1.507(10) . ?
C01W C14 1.388(10) . ?
C01X C02F 1.392(8) . ?
C01Y C27 1.379(9) . ?
C01Z H01Z 0.9300 . ?
C01Z C02J 1.391(8) . ?
C020 C02L 1.371(9) . ?
C022 C025 1.360(9) . ?
C022 C02B 1.370(9) . ?
C023 C4 1.513(9) . ?
C023 C12 1.534(9) . ?
C023 C20 1.491(10) . ?
C024 C02R 1.382(8) . ?
C026 H026 0.9300 . ?
C026 C02V 1.387(8) . ?
C027 C02N 1.410(9) . ?
C027 C3 1.466(10) . ?
C028 C5 1.406(9) . ?
C028 C18 1.509(10) . ?
C24 H24 0.9300 . ?
C24 C7 1.377(8) . ?
C02A C02G 1.365(9) . ?
C02C H02D 0.9600 . ?
C02C H02E 0.9600 . ?
C02C H02F 0.9600 . ?
C02D H02G 0.9300 . ?
C02D C11 1.381(9) . ?
C02E C02G 1.357(9) . ?
C02F C26 1.366(12) . ?
C02H H02A 0.9600 . ?
C02H H02B 0.9600 . ?
C02H H02C 0.9600 . ?
C02I C16 1.510(10) . ?
C02I C17 1.524(10) . ?
C02I C22 1.517(10) . ?
C02J H02J 0.9300 . ?
C02J C02X 1.349(10) . ?
C02K H02K 0.9300 . ?
C02K C1 1.384(9) . ?
C02L C23 1.359(11) . ?
C02M C6 1.372(11) . ?
C02N H02N 0.9300 . ?
C02N C19 1.377(11) . ?
C02P H02P 0.9300 . ?
C02P C02X 1.378(10) . ?
C02Q H02Q 0.9300 . ?
C02Q C21 1.377(12) . ?
C02R C23 1.371(11) . ?
C02V H02V 0.9300 . ?
C02V C19 1.373(11) . ?
C02W C8 1.391(10) . ?
C02W C15 1.504(11) . ?
C02X H02X 0.9300 . ?
C1 H1 0.9300 . ?
C1 C25 1.358(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C9 1.366(11) . ?
C13 H13 0.9300 . ?
C13 C25 1.379(11) . ?
C7 H7 0.9300 . ?
C7 C9 1.370(12) . ?
C8 H8 0.9300 . ?
C8 C10 1.362(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.371(10) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C21 1.363(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 C26 1.339(11) . ?
C30 C6 1.345(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.31(3) . ?
C28 N2 1.08(3) . ?

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
N00P P001 C019 106.9(2) . . ?
N00P P001 C01B 108.2(2) . . ?
N00P P001 C01C 111.2(2) . . ?
C01B P001 C019 106.2(2) . . ?
C01C P001 C019 109.2(3) . . ?
C01C P001 C01B 114.8(3) . . ?
N00X P002 C01A 110.7(2) . . ?
N00X P002 C01N 108.6(3) . . ?
N00X P002 C01S 105.7(3) . . ?
C01A P002 C01N 108.9(3) . . ?
C01A P002 C01S 116.7(3) . . ?
C01N P002 C01S 105.9(2) . . ?
C016 O00E C023 120.1(4) . . ?
C018 O00H C02I 121.3(4) . . ?
P001 N00P H00P 108.6 . . ?
N00U N00P P001 126.0(3) . . ?
N00U N00P H00P 107.9 . . ?
N00X N00Q B02T 116.6(4) . . ?
C018 N00Q N00X 111.1(4) . . ?
C018 N00Q B02T 120.5(4) . . ?
N00P N00U B2 117.4(4) . . ?
C016 N00U N00P 111.2(4) . . ?
C016 N00U B2 120.3(4) . . ?
P002 N00X H00X 108.5 . . ?
N00Q N00X P002 126.4(3) . . ?
N00Q N00X H00X 107.8 . . ?
C01F C015 C01G 111.3(5) . . ?
C01F C015 B2 127.8(4) . . ?
C01G C015 B2 120.5(4) . . ?
O00E C016 N00U 109.4(4) . . ?
O00N C016 O00E 125.4(4) . . ?
O00N C016 N00U 125.2(4) . . ?
C01J C017 B02T 127.9(5) . . ?
C01U C017 C01J 111.1(5) . . ?
C01U C017 B02T 120.9(4) . . ?
O00H C018 N00Q 109.9(4) . . ?
O00O C018 O00H 125.0(4) . . ?
O00O C018 N00Q 125.1(4) . . ?
C01I C019 P001 120.2(4) . . ?
C01Z C019 P001 119.5(4) . . ?
C01Z C019 C01I 120.3(5) . . ?
C01T C01A P002 115.3(5) . . ?
C01T C01A C01W 119.8(6) . . ?
C01W C01A P002 124.8(5) . . ?
C026 C01B P001 118.2(4) . . ?
C026 C01B C027 119.7(5) . . ?
C027 C01B P001 122.1(4) . . ?
C028 C01C P001 126.1(5) . . ?
C028 C01C C24 119.5(5) . . ?
C24 C01C P001 114.3(4) . . ?
C01H C01D C01Q 113.1(5) . . ?
C01H C01D B02T 129.5(5) . . ?
C01Q C01D B02T 117.3(5) . . ?
C01K C01E C01P 113.3(5) . . ?
C01K C01E B2 119.8(5) . . ?
C01P C01E B2 126.4(5) . . ?
F003 C01F C015 120.0(5) . . ?
F003 C01F C01M 114.4(5) . . ?
C01M C01F C015 125.6(5) . . ?
F004 C01G C015 119.0(5) . . ?
F004 C01G C021 115.5(5) . . ?
C021 C01G C015 125.5(5) . . ?
F009 C01H C01D 121.0(5) . . ?
F009 C01H C025 115.4(5) . . ?
C01D C01H C025 123.5(6) . . ?
C019 C01I C02H 124.9(5) . . ?
C02P C01I C019 117.0(6) . . ?
C02P C01I C02H 118.1(5) . . ?
F008 C01J C017 119.5(5) . . ?
F008 C01J C02A 115.5(5) . . ?
C02A C01J C017 125.0(5) . . ?
F007 C01K C01E 119.0(5) . . ?
F007 C01K C02M 116.6(6) . . ?
C02M C01K C01E 124.4(6) . . ?
C01X C01L C01Y 112.0(5) . . ?
C01X C01L B2 128.2(5) . . ?
C01Y C01L B2 119.6(5) . . ?
F00F C01M C01F 120.9(5) . . ?
F00F C01M C01V 119.7(5) . . ?
C01F C01M C01V 119.4(5) . . ?
C01R C01N P002 120.1(4) . . ?
C01R C01N C02K 119.9(5) . . ?
C02K C01N P002 119.8(4) . . ?
C020 C01O B02T 127.7(5) . . ?
C024 C01O C020 113.2(5) . . ?
C024 C01O B02T 118.9(5) . . ?
F00G C01P C01E 121.8(5) . . ?
F00G C01P C30 114.7(6) . . ?
C30 C01P C01E 123.4(6) . . ?
F00A C01Q C01D 119.7(5) . . ?
F00A C01Q C02B 115.8(5) . . ?
C02B C01Q C01D 124.6(5) . . ?
C01N C01R C02C 124.2(5) . . ?
C13 C01R C01N 117.0(6) . . ?
C13 C01R C02C 118.8(6) . . ?
C02D C01S P002 117.1(4) . . ?
C02W C01S P002 123.4(5) . . ?
C02W C01S C02D 119.4(5) . . ?
C01A C01T H01T 119.4 . . ?
C02Q C01T C01A 121.1(6) . . ?
C02Q C01T H01T 119.4 . . ?
F006 C01U C017 119.6(5) . . ?
C02E C01U F006 114.6(5) . . ?
C02E C01U C017 125.8(5) . . ?
F00M C01V C01M 120.8(5) . . ?
F00M C01V C021 121.3(5) . . ?
C021 C01V C01M 117.9(5) . . ?
C01A C01W C2 125.1(6) . . ?
C14 C01W C01A 116.0(7) . . ?
C14 C01W C2 119.0(6) . . ?
F00D C01X C01L 121.6(5) . . ?
F00D C01X C02F 114.1(6) . . ?
C01L C01X C02F 124.2(7) . . ?
F00B C01Y C01L 118.8(5) . . ?
F00B C01Y C27 115.7(6) . . ?
C27 C01Y C01L 125.5(7) . . ?
C019 C01Z H01Z 119.9 . . ?
C02J C01Z C019 120.1(6) . . ?
C02J C01Z H01Z 119.9 . . ?
F00C C020 C01O 121.6(5) . . ?
F00C C020 C02L 114.8(6) . . ?
C02L C020 C01O 123.6(7) . . ?
F00I C021 C01G 120.8(5) . . ?
F00I C021 C01V 118.9(6) . . ?
C01V C021 C01G 120.4(5) . . ?
F00J C022 C025 120.1(6) . . ?
F00J C022 C02B 120.9(6) . . ?
C025 C022 C02B 119.0(5) . . ?
O00E C023 C4 109.8(5) . . ?
O00E C023 C12 100.9(5) . . ?
O00E C023 C20 109.5(5) . . ?
C4 C023 C12 111.2(6) . . ?
C20 C023 C4 113.6(6) . . ?
C20 C023 C12 111.1(6) . . ?
F005 C024 C01O 118.9(5) . . ?
F005 C024 C02R 116.6(6) . . ?
C02R C024 C01O 124.5(6) . . ?
F00L C025 C01H 119.2(6) . . ?
C022 C025 F00L 120.4(5) . . ?
C022 C025 C01H 120.3(6) . . ?
C01B C026 H026 119.1 . . ?
C02V C026 C01B 121.9(6) . . ?
C02V C026 H026 119.1 . . ?
C01B C027 C02N 117.4(6) . . ?
C01B C027 C3 124.5(6) . . ?
C02N C027 C3 118.1(6) . . ?
C01C C028 C18 125.8(6) . . ?
C5 C028 C01C 116.8(6) . . ?
C5 C028 C18 117.3(6) . . ?
C01C C24 H24 119.4 . . ?
C7 C24 C01C 121.3(6) . . ?
C7 C24 H24 119.4 . . ?
F00V C02A C01J 119.9(6) . . ?
F00V C02A C02G 120.2(6) . . ?
C01J C02A C02G 119.9(6) . . ?
F00S C02B C01Q 121.0(6) . . ?
F00S C02B C022 119.6(5) . . ?
C01Q C02B C022 119.4(6) . . ?
C01R C02C H02D 109.5 . . ?
C01R C02C H02E 109.5 . . ?
C01R C02C H02F 109.5 . . ?
H02D C02C H02E 109.5 . . ?
H02D C02C H02F 109.5 . . ?
H02E C02C H02F 109.5 . . ?
C01S C02D H02G 119.8 . . ?
C11 C02D C01S 120.4(6) . . ?
C11 C02D H02G 119.8 . . ?
F00K C02E C01U 121.2(6) . . ?
F00K C02E C02G 119.6(6) . . ?
C02G C02E C01U 119.2(6) . . ?
F010 C02F C01X 119.3(8) . . ?
F010 C02F C26 121.1(6) . . ?
C26 C02F C01X 119.6(7) . . ?
F00W C02G C02A 120.3(6) . . ?
F00W C02G C02E 120.9(6) . . ?
C02E C02G C02A 118.9(6) . . ?
C01I C02H H02A 109.5 . . ?
C01I C02H H02B 109.5 . . ?
C01I C02H H02C 109.5 . . ?
H02A C02H H02B 109.5 . . ?
H02A C02H H02C 109.5 . . ?
H02B C02H H02C 109.5 . . ?
O00H C02I C16 110.3(5) . . ?
O00H C02I C17 108.9(5) . . ?
O00H C02I C22 102.4(5) . . ?
C16 C02I C17 112.2(6) . . ?
C16 C02I C22 112.7(6) . . ?
C22 C02I C17 109.9(6) . . ?
C01Z C02J H02J 120.1 . . ?
C02X C02J C01Z 119.9(6) . . ?
C02X C02J H02J 120.1 . . ?
C01N C02K H02K 120.0 . . ?
C1 C02K C01N 119.9(7) . . ?
C1 C02K H02K 120.0 . . ?
F00R C02L C020 120.1(7) . . ?
F00R C02L C23 119.5(6) . . ?
C23 C02L C020 120.4(6) . . ?
F00Z C02M C01K 119.4(7) . . ?
F00Z C02M C6 121.1(6) . . ?
C6 C02M C01K 119.5(6) . . ?
C027 C02N H02N 119.4 . . ?
C19 C02N C027 121.3(6) . . ?
C19 C02N H02N 119.4 . . ?
C01I C02P H02P 119.0 . . ?
C02X C02P C01I 122.0(6) . . ?
C02X C02P H02P 119.0 . . ?
C01T C02Q H02Q 120.4 . . ?
C21 C02Q C01T 119.1(7) . . ?
C21 C02Q H02Q 120.4 . . ?
F00T C02R C024 119.0(7) . . ?
F00T C02R C23 122.1(6) . . ?
C23 C02R C024 118.9(7) . . ?
N00Q B02T C017 106.2(4) . . ?
N00Q B02T C01D 113.2(4) . . ?
N00Q B02T C01O 108.3(4) . . ?
C017 B02T C01O 113.4(4) . . ?
C01D B02T C017 113.1(4) . . ?
C01D B02T C01O 102.6(4) . . ?
C026 C02V H02V 121.0 . . ?
C19 C02V C026 118.0(7) . . ?
C19 C02V H02V 121.0 . . ?
C01S C02W C15 123.8(6) . . ?
C8 C02W C01S 117.4(7) . . ?
C8 C02W C15 118.8(6) . . ?
C02J C02X C02P 120.6(6) . . ?
C02J C02X H02X 119.7 . . ?
C02P C02X H02X 119.7 . . ?
C02K C1 H1 119.7 . . ?
C25 C1 C02K 120.7(7) . . ?
C25 C1 H1 119.7 . . ?
N00U B2 C015 104.5(4) . . ?
N00U B2 C01E 111.1(4) . . ?
N00U B2 C01L 113.3(4) . . ?
C01E B2 C015 112.1(4) . . ?
C01L B2 C015 113.5(4) . . ?
C01L B2 C01E 102.7(4) . . ?
C027 C3 H3A 109.5 . . ?
C027 C3 H3B 109.5 . . ?
C027 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C023 C4 H4A 109.5 . . ?
C023 C4 H4B 109.5 . . ?
C023 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C02I C16 H16A 109.5 . . ?
C02I C16 H16B 109.5 . . ?
C02I C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01W C2 H2A 109.5 . . ?
C01W C2 H2B 109.5 . . ?
C01W C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C02I C17 H17A 109.5 . . ?
C02I C17 H17B 109.5 . . ?
C02I C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C028 C5 H5 118.8 . . ?
C9 C5 C028 122.5(7) . . ?
C9 C5 H5 118.8 . . ?
C01R C13 H13 118.9 . . ?
C25 C13 C01R 122.2(7) . . ?
C25 C13 H13 118.9 . . ?
C24 C7 H7 120.4 . . ?
C9 C7 C24 119.1(7) . . ?
C9 C7 H7 120.4 . . ?
C02W C8 H8 118.5 . . ?
C10 C8 C02W 123.0(7) . . ?
C10 C8 H8 118.5 . . ?
C5 C9 C7 120.8(6) . . ?
C5 C9 H9 119.6 . . ?
C7 C9 H9 119.6 . . ?
C8 C10 H10 120.1 . . ?
C8 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C02D C11 H11 120.0 . . ?
C10 C11 C02D 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
C023 C12 H12A 109.5 . . ?
C023 C12 H12B 109.5 . . ?
C023 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01W C14 H14 118.1 . . ?
C21 C14 C01W 123.8(7) . . ?
C21 C14 H14 118.1 . . ?
C02W C15 H15A 109.5 . . ?
C02W C15 H15B 109.5 . . ?
C02W C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C028 C18 H18A 109.5 . . ?
C028 C18 H18B 109.5 . . ?
C028 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C02N C19 H19 119.1 . . ?
C02V C19 C02N 121.7(6) . . ?
C02V C19 H19 119.1 . . ?
F013 C23 C02L 121.3(7) . . ?
F013 C23 C02R 119.4(8) . . ?
C02L C23 C02R 119.3(6) . . ?
C023 C20 H20A 109.5 . . ?
C023 C20 H20B 109.5 . . ?
C023 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C02Q C21 H21 119.9 . . ?
C14 C21 C02Q 120.1(7) . . ?
C14 C21 H21 119.9 . . ?
C1 C25 C13 120.1(6) . . ?
C1 C25 H25 120.0 . . ?
C13 C25 H25 120.0 . . ?
C02I C22 H22A 109.5 . . ?
C02I C22 H22B 109.5 . . ?
C02I C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F00Y C27 C01Y 120.5(8) . . ?
C26 C27 F00Y 120.0(7) . . ?
C26 C27 C01Y 119.5(7) . . ?
F011 C26 C02F 120.0(8) . . ?
C27 C26 F011 120.9(8) . . ?
C27 C26 C02F 119.1(6) . . ?
F014 C30 C01P 119.8(7) . . ?
C6 C30 F014 119.6(6) . . ?
C6 C30 C01P 120.6(7) . . ?
F012 C6 C02M 120.1(7) . . ?
C30 C6 F012 121.1(7) . . ?
C30 C6 C02M 118.8(6) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
N2 C28 C29 169.8(18) . . ?

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
P001 N00P N00U C016 -63.9(5) . . . . ?
P001 N00P N00U B2 152.0(4) . . . . ?
P001 C019 C01I C02H 0.8(8) . . . . ?
P001 C019 C01I C02P -178.4(5) . . . . ?
P001 C019 C01Z C02J 179.0(5) . . . . ?
P001 C01B C026 C02V 177.2(5) . . . . ?
P001 C01B C027 C02N -177.2(5) . . . . ?
P001 C01B C027 C3 6.4(8) . . . . ?
P001 C01C C028 C5 -179.5(5) . . . . ?
P001 C01C C028 C18 -2.8(9) . . . . ?
P001 C01C C24 C7 179.2(5) . . . . ?
P002 C01A C01T C02Q 179.5(5) . . . . ?
P002 C01A C01W C2 0.9(10) . . . . ?
P002 C01A C01W C14 -179.3(5) . . . . ?
P002 C01N C01R C02C 3.3(8) . . . . ?
P002 C01N C01R C13 -177.6(5) . . . . ?
P002 C01N C02K C1 177.4(5) . . . . ?
P002 C01S C02D C11 174.5(6) . . . . ?
P002 C01S C02W C8 -173.1(6) . . . . ?
P002 C01S C02W C15 7.3(12) . . . . ?
F003 C01F C01M F00F -0.6(8) . . . . ?
F003 C01F C01M C01V 179.4(5) . . . . ?
F004 C01G C021 F00I -2.0(9) . . . . ?
F004 C01G C021 C01V 179.6(6) . . . . ?
F005 C024 C02R F00T -0.8(9) . . . . ?
F005 C024 C02R C23 -179.5(6) . . . . ?
F006 C01U C02E F00K -0.8(8) . . . . ?
F006 C01U C02E C02G 178.0(6) . . . . ?
F007 C01K C02M F00Z 3.6(9) . . . . ?
F007 C01K C02M C6 -176.5(6) . . . . ?
F008 C01J C02A F00V -0.7(9) . . . . ?
F008 C01J C02A C02G -179.3(6) . . . . ?
F009 C01H C025 F00L -3.0(8) . . . . ?
F009 C01H C025 C022 177.2(5) . . . . ?
F00A C01Q C02B F00S -1.2(9) . . . . ?
F00A C01Q C02B C022 -178.8(5) . . . . ?
F00B C01Y C27 F00Y -1.2(8) . . . . ?
F00B C01Y C27 C26 179.0(5) . . . . ?
F00C C020 C02L F00R -3.0(9) . . . . ?
F00C C020 C02L C23 177.8(6) . . . . ?
F00D C01X C02F F010 -3.5(8) . . . . ?
F00D C01X C02F C26 178.5(6) . . . . ?
F00F C01M C01V F00M 1.8(10) . . . . ?
F00F C01M C01V C021 -179.5(6) . . . . ?
F00G C01P C30 F014 1.0(10) . . . . ?
F00G C01P C30 C6 179.8(7) . . . . ?
F00J C022 C025 F00L 0.4(9) . . . . ?
F00J C022 C025 C01H -179.8(5) . . . . ?
F00J C022 C02B F00S 1.6(10) . . . . ?
F00J C022 C02B C01Q 179.3(6) . . . . ?
F00K C02E C02G F00W -1.0(10) . . . . ?
F00K C02E C02G C02A -179.3(6) . . . . ?
F00M C01V C021 F00I 0.0(10) . . . . ?
F00M C01V C021 C01G 178.4(6) . . . . ?
N00P P001 C019 C01I -49.7(5) . . . . ?
N00P P001 C019 C01Z 132.3(4) . . . . ?
N00P P001 C01B C026 -17.1(5) . . . . ?
N00P P001 C01B C027 161.9(4) . . . . ?
N00P P001 C01C C028 111.4(5) . . . . ?
N00P P001 C01C C24 -65.9(5) . . . . ?
N00P N00U C016 O00E -177.1(4) . . . . ?
N00P N00U C016 O00N 1.6(7) . . . . ?
N00P N00U B2 C015 95.3(4) . . . . ?
N00P N00U B2 C01E -25.8(6) . . . . ?
N00P N00U B2 C01L -140.7(4) . . . . ?
F00R C02L C23 F013 -0.1(10) . . . . ?
F00R C02L C23 C02R 179.9(6) . . . . ?
F00T C02R C23 F013 2.3(10) . . . . ?
F00T C02R C23 C02L -177.7(6) . . . . ?
F00V C02A C02G F00W 2.3(10) . . . . ?
F00V C02A C02G C02E -179.4(6) . . . . ?
N00X P002 C01A C01T -68.0(5) . . . . ?
N00X P002 C01A C01W 110.2(5) . . . . ?
N00X P002 C01N C01R -51.2(5) . . . . ?
N00X P002 C01N C02K 134.4(5) . . . . ?
N00X P002 C01S C02D -21.0(5) . . . . ?
N00X P002 C01S C02W 157.5(6) . . . . ?
N00X N00Q C018 O00H -175.1(4) . . . . ?
N00X N00Q C018 O00O 6.5(7) . . . . ?
N00X N00Q B02T C017 93.5(5) . . . . ?
N00X N00Q B02T C01D -141.8(4) . . . . ?
N00X N00Q B02T C01O -28.7(6) . . . . ?
F00Y C27 C26 F011 1.0(10) . . . . ?
F00Y C27 C26 C02F -178.8(6) . . . . ?
F00Z C02M C6 F012 -0.9(11) . . . . ?
F00Z C02M C6 C30 179.7(7) . . . . ?
F010 C02F C26 F011 0.8(10) . . . . ?
F010 C02F C26 C27 -179.3(6) . . . . ?
F014 C30 C6 F012 -1.1(12) . . . . ?
F014 C30 C6 C02M 178.4(7) . . . . ?
C015 C01F C01M F00F 179.7(5) . . . . ?
C015 C01F C01M C01V -0.2(9) . . . . ?
C015 C01G C021 F00I 178.4(6) . . . . ?
C015 C01G C021 C01V 0.0(10) . . . . ?
C016 O00E C023 C4 52.3(7) . . . . ?
C016 O00E C023 C12 169.7(5) . . . . ?
C016 O00E C023 C20 -73.1(7) . . . . ?
C016 N00U B2 C015 -45.5(5) . . . . ?
C016 N00U B2 C01E -166.5(4) . . . . ?
C016 N00U B2 C01L 78.5(6) . . . . ?
C017 C01J C02A F00V 179.7(6) . . . . ?
C017 C01J C02A C02G 1.0(10) . . . . ?
C017 C01U C02E F00K 177.7(6) . . . . ?
C017 C01U C02E C02G -3.4(10) . . . . ?
C018 O00H C02I C16 51.5(7) . . . . ?
C018 O00H C02I C17 -72.0(7) . . . . ?
C018 O00H C02I C22 171.7(6) . . . . ?
C018 N00Q N00X P002 -71.7(5) . . . . ?
C018 N00Q B02T C017 -46.2(5) . . . . ?
C018 N00Q B02T C01D 78.6(6) . . . . ?
C018 N00Q B02T C01O -168.4(4) . . . . ?
C019 P001 N00P N00U -121.4(4) . . . . ?
C019 P001 C01B C026 -131.6(4) . . . . ?
C019 P001 C01B C027 47.5(5) . . . . ?
C019 P001 C01C C028 -130.9(5) . . . . ?
C019 P001 C01C C24 51.7(5) . . . . ?
C019 C01I C02P C02X 0.1(10) . . . . ?
C019 C01Z C02J C02X -1.3(10) . . . . ?
C01A P002 N00X N00Q 6.7(5) . . . . ?
C01A P002 C01N C01R -171.8(5) . . . . ?
C01A P002 C01N C02K 13.8(5) . . . . ?
C01A P002 C01S C02D 102.5(5) . . . . ?
C01A P002 C01S C02W -79.0(6) . . . . ?
C01A C01T C02Q C21 0.1(10) . . . . ?
C01A C01W C14 C21 0.0(11) . . . . ?
C01B P001 N00P N00U 124.6(4) . . . . ?
C01B P001 C019 C01I 65.7(5) . . . . ?
C01B P001 C019 C01Z -112.4(5) . . . . ?
C01B P001 C01C C028 -11.8(6) . . . . ?
C01B P001 C01C C24 170.9(4) . . . . ?
C01B C026 C02V C19 0.6(11) . . . . ?
C01B C027 C02N C19 -0.6(11) . . . . ?
C01C P001 N00P N00U -2.3(5) . . . . ?
C01C P001 C019 C01I -170.1(4) . . . . ?
C01C P001 C019 C01Z 11.9(5) . . . . ?
C01C P001 C01B C026 107.7(5) . . . . ?
C01C P001 C01B C027 -73.3(5) . . . . ?
C01C C028 C5 C9 2.0(11) . . . . ?
C01C C24 C7 C9 -0.7(11) . . . . ?
C01D C01H C025 F00L 179.3(5) . . . . ?
C01D C01H C025 C022 -0.5(9) . . . . ?
C01D C01Q C02B F00S 179.3(5) . . . . ?
C01D C01Q C02B C022 1.7(10) . . . . ?
C01E C01K C02M F00Z -179.3(6) . . . . ?
C01E C01K C02M C6 0.7(10) . . . . ?
C01E C01P C30 F014 -178.1(6) . . . . ?
C01E C01P C30 C6 0.6(11) . . . . ?
C01F C015 C01G F004 -179.4(5) . . . . ?
C01F C015 C01G C021 0.2(9) . . . . ?
C01F C015 B2 N00U 107.0(6) . . . . ?
C01F C015 B2 C01E -132.6(6) . . . . ?
C01F C015 B2 C01L -16.9(8) . . . . ?
C01F C01M C01V F00M -178.3(6) . . . . ?
C01F C01M C01V C021 0.5(9) . . . . ?
C01G C015 C01F F003 -179.8(5) . . . . ?
C01G C015 C01F C01M -0.1(8) . . . . ?
C01G C015 B2 N00U -64.1(6) . . . . ?
C01G C015 B2 C01E 56.3(7) . . . . ?
C01G C015 B2 C01L 172.0(5) . . . . ?
C01H C01D C01Q F00A 179.1(5) . . . . ?
C01H C01D C01Q C02B -1.5(8) . . . . ?
C01H C01D B02T N00Q 4.8(8) . . . . ?
C01H C01D B02T C017 125.7(6) . . . . ?
C01H C01D B02T C01O -111.7(6) . . . . ?
C01I C019 C01Z C02J 1.0(9) . . . . ?
C01I C02P C02X C02J -0.4(12) . . . . ?
C01J C017 C01U F006 -178.1(5) . . . . ?
C01J C017 C01U C02E 3.4(8) . . . . ?
C01J C017 B02T N00Q 110.6(6) . . . . ?
C01J C017 B02T C01D -14.2(8) . . . . ?
C01J C017 B02T C01O -130.5(6) . . . . ?
C01J C02A C02G F00W -179.0(6) . . . . ?
C01J C02A C02G C02E -0.7(10) . . . . ?
C01K C01E C01P F00G -179.3(5) . . . . ?
C01K C01E C01P C30 -0.3(9) . . . . ?
C01K C01E B2 N00U -53.7(6) . . . . ?
C01K C01E B2 C015 -170.2(5) . . . . ?
C01K C01E B2 C01L 67.7(6) . . . . ?
C01K C02M C6 F012 179.2(6) . . . . ?
C01K C02M C6 C30 -0.3(11) . . . . ?
C01L C01X C02F F010 178.3(5) . . . . ?
C01L C01X C02F C26 0.3(10) . . . . ?
C01L C01Y C27 F00Y -179.7(5) . . . . ?
C01L C01Y C27 C26 0.4(10) . . . . ?
C01M C01V C021 F00I -178.7(6) . . . . ?
C01M C01V C021 C01G -0.4(10) . . . . ?
C01N P002 N00X N00Q -112.8(4) . . . . ?
C01N P002 C01A C01T 51.4(5) . . . . ?
C01N P002 C01A C01W -130.4(5) . . . . ?
C01N P002 C01S C02D -136.1(5) . . . . ?
C01N P002 C01S C02W 42.3(7) . . . . ?
C01N C01R C13 C25 3.8(10) . . . . ?
C01N C02K C1 C25 -3.3(11) . . . . ?
C01O C020 C02L F00R 178.0(5) . . . . ?
C01O C020 C02L C23 -1.3(10) . . . . ?
C01O C024 C02R F00T 179.9(5) . . . . ?
C01O C024 C02R C23 1.2(10) . . . . ?
C01P C01E C01K F007 176.7(5) . . . . ?
C01P C01E C01K C02M -0.4(8) . . . . ?
C01P C01E B2 N00U 135.0(6) . . . . ?
C01P C01E B2 C015 18.5(7) . . . . ?
C01P C01E B2 C01L -103.6(6) . . . . ?
C01P C30 C6 F012 -179.8(7) . . . . ?
C01P C30 C6 C02M -0.3(12) . . . . ?
C01Q C01D C01H F009 -176.7(5) . . . . ?
C01Q C01D C01H C025 0.8(8) . . . . ?
C01Q C01D B02T N00Q -177.6(4) . . . . ?
C01Q C01D B02T C017 -56.7(6) . . . . ?
C01Q C01D B02T C01O 65.9(6) . . . . ?
C01R C01N C02K C1 3.0(9) . . . . ?
C01R C13 C25 C1 -4.2(13) . . . . ?
C01S P002 N00X N00Q 133.8(4) . . . . ?
C01S P002 C01A C01T 171.2(4) . . . . ?
C01S P002 C01A C01W -10.6(6) . . . . ?
C01S P002 C01N C01R 61.9(5) . . . . ?
C01S P002 C01N C02K -112.5(5) . . . . ?
C01S C02D C11 C10 1.3(12) . . . . ?
C01S C02W C8 C10 -4.4(14) . . . . ?
C01T C01A C01W C2 179.1(6) . . . . ?
C01T C01A C01W C14 -1.2(9) . . . . ?
C01T C02Q C21 C14 -1.3(12) . . . . ?
C01U C017 C01J F008 178.2(5) . . . . ?
C01U C017 C01J C02A -2.2(9) . . . . ?
C01U C017 B02T N00Q -66.2(6) . . . . ?
C01U C017 B02T C01D 169.0(5) . . . . ?
C01U C017 B02T C01O 52.7(7) . . . . ?
C01U C02E C02G F00W -179.9(6) . . . . ?
C01U C02E C02G C02A 1.8(10) . . . . ?
C01W C01A C01T C02Q 1.1(9) . . . . ?
C01W C14 C21 C02Q 1.3(13) . . . . ?
C01X C01L C01Y F00B -179.9(5) . . . . ?
C01X C01L C01Y C27 -1.4(8) . . . . ?
C01X C01L B2 N00U 7.5(8) . . . . ?
C01X C01L B2 C015 126.5(6) . . . . ?
C01X C01L B2 C01E -112.4(6) . . . . ?
C01X C02F C26 F011 178.8(6) . . . . ?
C01X C02F C26 C27 -1.4(10) . . . . ?
C01Y C01L C01X F00D -177.1(5) . . . . ?
C01Y C01L C01X C02F 1.0(8) . . . . ?
C01Y C01L B2 N00U -177.1(5) . . . . ?
C01Y C01L B2 C015 -58.2(6) . . . . ?
C01Y C01L B2 C01E 63.0(6) . . . . ?
C01Y C27 C26 F011 -179.2(6) . . . . ?
C01Y C27 C26 C02F 1.0(10) . . . . ?
C01Z C019 C01I C02H 178.8(6) . . . . ?
C01Z C019 C01I C02P -0.4(8) . . . . ?
C01Z C02J C02X C02P 1.0(11) . . . . ?
C020 C01O C024 F005 177.6(5) . . . . ?
C020 C01O C024 C02R -3.1(8) . . . . ?
C020 C01O B02T N00Q 129.6(6) . . . . ?
C020 C01O B02T C017 11.9(8) . . . . ?
C020 C01O B02T C01D -110.5(6) . . . . ?
C020 C02L C23 F013 179.1(6) . . . . ?
C020 C02L C23 C02R -0.9(11) . . . . ?
C023 O00E C016 O00N 15.4(8) . . . . ?
C023 O00E C016 N00U -165.9(5) . . . . ?
C024 C01O C020 F00C -175.8(5) . . . . ?
C024 C01O C020 C02L 3.1(8) . . . . ?
C024 C01O B02T N00Q -56.6(6) . . . . ?
C024 C01O B02T C017 -174.2(5) . . . . ?
C024 C01O B02T C01D 63.4(6) . . . . ?
C024 C02R C23 F013 -179.1(6) . . . . ?
C024 C02R C23 C02L 0.9(10) . . . . ?
C025 C022 C02B F00S -178.8(6) . . . . ?
C025 C022 C02B C01Q -1.2(10) . . . . ?
C026 C01B C027 C02N 1.8(8) . . . . ?
C026 C01B C027 C3 -174.6(6) . . . . ?
C026 C02V C19 C02N 0.7(12) . . . . ?
C027 C01B C026 C02V -1.8(9) . . . . ?
C027 C02N C19 C02V -0.6(13) . . . . ?
C028 C01C C24 C7 1.7(9) . . . . ?
C028 C5 C9 C7 -1.0(13) . . . . ?
C24 C01C C028 C5 -2.3(9) . . . . ?
C24 C01C C028 C18 174.4(6) . . . . ?
C24 C7 C9 C5 0.3(13) . . . . ?
C02B C022 C025 F00L -179.2(6) . . . . ?
C02B C022 C025 C01H 0.6(9) . . . . ?
C02C C01R C13 C25 -177.0(7) . . . . ?
C02D C01S C02W C8 5.4(11) . . . . ?
C02D C01S C02W C15 -174.2(8) . . . . ?
C02H C01I C02P C02X -179.1(7) . . . . ?
C02I O00H C018 O00O 14.7(9) . . . . ?
C02I O00H C018 N00Q -163.7(5) . . . . ?
C02K C01N C01R C02C 177.7(6) . . . . ?
C02K C01N C01R C13 -3.2(9) . . . . ?
C02K C1 C25 C13 3.8(13) . . . . ?
B02T N00Q N00X P002 145.0(4) . . . . ?
B02T N00Q C018 O00H -33.5(6) . . . . ?
B02T N00Q C018 O00O 148.2(5) . . . . ?
B02T C017 C01J F008 1.1(9) . . . . ?
B02T C017 C01J C02A -179.3(6) . . . . ?
B02T C017 C01U F006 -0.8(8) . . . . ?
B02T C017 C01U C02E -179.3(5) . . . . ?
B02T C01D C01H F009 1.0(9) . . . . ?
B02T C01D C01H C025 178.5(5) . . . . ?
B02T C01D C01Q F00A 1.1(8) . . . . ?
B02T C01D C01Q C02B -179.5(6) . . . . ?
B02T C01O C020 F00C -1.7(9) . . . . ?
B02T C01O C020 C02L 177.3(6) . . . . ?
B02T C01O C024 F005 2.9(8) . . . . ?
B02T C01O C024 C02R -177.8(5) . . . . ?
C02W C01S C02D C11 -4.0(11) . . . . ?
C02W C8 C10 C11 1.8(15) . . . . ?
B2 N00U C016 O00E -34.2(6) . . . . ?
B2 N00U C016 O00N 144.5(5) . . . . ?
B2 C015 C01F F003 8.4(9) . . . . ?
B2 C015 C01F C01M -171.9(5) . . . . ?
B2 C015 C01G F004 -6.9(8) . . . . ?
B2 C015 C01G C021 172.7(6) . . . . ?
B2 C01E C01K F007 4.3(8) . . . . ?
B2 C01E C01K C02M -172.8(6) . . . . ?
B2 C01E C01P F00G -7.5(9) . . . . ?
B2 C01E C01P C30 171.5(6) . . . . ?
B2 C01L C01X F00D -1.4(9) . . . . ?
B2 C01L C01X C02F 176.6(5) . . . . ?
B2 C01L C01Y F00B 4.1(7) . . . . ?
B2 C01L C01Y C27 -177.4(5) . . . . ?
C3 C027 C02N C19 176.0(7) . . . . ?
C2 C01W C14 C21 179.8(8) . . . . ?
C8 C10 C11 C02D -0.2(14) . . . . ?
C15 C02W C8 C10 175.2(9) . . . . ?
C18 C028 C5 C9 -175.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
