# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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. 
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data_[c3mpyr][b(hfip)4]_auto
_database_code_depnum_ccdc_archive 'CCDC 2246728'
loop_
_audit_author_name
_audit_author_address
'Samantha Piper'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
'N-methyl-N-propylpyrrolidinium (tetrakis)hexafluoroisopropoxy borate'
_chemical_formula_moiety         'C12 H4 B F24 O4, C8 H18 N'
_chemical_formula_sum            'C20 H22 B F24 N O4'
_chemical_formula_weight         807.19
_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                   8.6128(3)
_cell_length_b                   11.9192(3)
_cell_length_c                   14.6382(4)
_cell_angle_alpha                93.623(2)
_cell_angle_beta                 94.957(3)
_cell_angle_gamma                93.773(2)
_cell_volume                     1490.27(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15753
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      79.9630
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.875
_diffrn_reflns_theta_min         3.725
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5304
_reflns_number_total             6319
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.097
_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)+(0.0676P)²+0.6869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C7(H7), C4(H4), C1(H1), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B), C15(H15A,
 H15B), C19(H19A,H19B)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
F21 F 0.72342(15) 0.08772(10) 0.89023(8) 0.0388(3) Uani 1 1 d . . . . .
F22 F 0.59331(15) -0.06713(10) 0.63021(9) 0.0408(3) Uani 1 1 d . . . . .
F12 F 0.19277(15) 0.33602(11) 0.99193(9) 0.0423(3) Uani 1 1 d . . . . .
F15 F 0.36428(17) 0.04493(9) 0.88508(9) 0.0436(3) Uani 1 1 d . . . . .
F13 F 0.20733(16) 0.11372(10) 0.97634(10) 0.0435(3) Uani 1 1 d . . . . .
F23 F 0.84231(15) -0.03002(11) 0.63763(9) 0.0408(3) Uani 1 1 d . . . . .
F20 F 0.91018(14) 0.02348(11) 0.81943(9) 0.0429(3) Uani 1 1 d . . . . .
O4 O 0.49837(14) 0.25743(10) 0.85928(8) 0.0245(3) Uani 1 1 d . . . . .
F17 F 0.06045(15) 0.19887(11) 0.66332(10) 0.0444(3) Uani 1 1 d . . . . .
F19 F 0.68941(17) -0.07307(10) 0.81369(9) 0.0435(3) Uani 1 1 d . . . . .
F14 F 0.45548(16) 0.13291(11) 1.01271(9) 0.0441(3) Uani 1 1 d . . . . .
O2 O 0.37046(15) 0.26518(10) 0.71144(9) 0.0261(3) Uani 1 1 d . . . . .
F10 F 0.44051(16) 0.36511(11) 1.02414(9) 0.0447(3) Uani 1 1 d . . . . .
O1 O 0.65085(15) 0.31552(10) 0.74033(9) 0.0262(3) Uani 1 1 d . . . . .
F24 F 0.68596(18) 0.07692(11) 0.56718(9) 0.0456(3) Uani 1 1 d . . . . .
F11 F 0.32922(18) 0.43552(10) 0.90693(10) 0.0491(4) Uani 1 1 d . . . . .
F16 F 0.20141(16) 0.06047(11) 0.68188(11) 0.0500(4) Uani 1 1 d . . . . .
F9 F 0.20267(17) 0.38853(11) 0.59148(11) 0.0500(4) Uani 1 1 d . . . . .
O3 O 0.54997(14) 0.12465(10) 0.73122(9) 0.0254(3) Uani 1 1 d . . . . .
F5 F 0.96877(16) 0.40921(12) 0.75830(11) 0.0534(4) Uani 1 1 d . . . . .
F2 F 0.7377(2) 0.51584(12) 0.66621(10) 0.0564(4) Uani 1 1 d . . . . .
F4 F 0.93141(16) 0.48024(12) 0.89305(11) 0.0520(4) Uani 1 1 d . . . . .
F6 F 0.89874(17) 0.30142(12) 0.86157(11) 0.0542(4) Uani 1 1 d . . . . .
F1 F 0.7402(2) 0.60906(10) 0.79663(11) 0.0566(4) Uani 1 1 d . . . . .
F7 F 0.43408(18) 0.37262(14) 0.55364(12) 0.0604(4) Uani 1 1 d . . . . .
F18 F 0.11457(18) 0.09770(14) 0.54616(10) 0.0548(4) Uani 1 1 d . . . . .
F3 F 0.52598(19) 0.52700(12) 0.73135(13) 0.0594(4) Uani 1 1 d . . . . .
F8 F 0.2405(2) 0.27796(14) 0.47558(10) 0.0602(4) Uani 1 1 d . . . . .
N1 N 0.21861(19) 0.73404(13) 0.75501(12) 0.0301(3) Uani 1 1 d . . . . .
C7 C 0.7004(2) 0.09215(14) 0.72842(13) 0.0260(4) Uani 1 1 d . . . . .
H7 H 0.771994 0.161041 0.725102 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3542(2) 0.24111(14) 0.89284(12) 0.0241(3) Uani 1 1 d . . . . .
H4 H 0.271682 0.234180 0.839980 0.029 Uiso 1 1 calc R U . . .
C1 C 0.7055(2) 0.40987(15) 0.79717(13) 0.0285(4) Uani 1 1 d . . . . .
H1 H 0.646026 0.411781 0.852918 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3225(2) 0.21930(15) 0.62371(12) 0.0273(4) Uani 1 1 d . . . . .
H10 H 0.405423 0.172487 0.601242 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3454(2) 0.13311(15) 0.94307(14) 0.0306(4) Uani 1 1 d . . . . .
C12 C 0.1724(2) 0.14394(16) 0.62752(13) 0.0306(4) Uani 1 1 d . . . . .
C9 C 0.7057(2) 0.01660(16) 0.64078(14) 0.0310(4) Uani 1 1 d . . . . .
C8 C 0.7556(2) 0.03195(16) 0.81334(14) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.3285(2) 0.34372(15) 0.95510(14) 0.0298(4) Uani 1 1 d . . . . .
C11 C 0.2986(3) 0.31517(19) 0.56085(15) 0.0372(4) Uani 1 1 d . . . . .
C3 C 0.6778(3) 0.51563(16) 0.74669(16) 0.0379(5) Uani 1 1 d . . . . .
C17 C 0.3622(2) 0.81284(17) 0.76721(15) 0.0354(4) Uani 1 1 d . . . . .
H17A H 0.451871 0.772771 0.749368 0.053 Uiso 1 1 calc R U . . .
H17B H 0.381145 0.841280 0.831779 0.053 Uiso 1 1 calc R U . . .
H17C H 0.347792 0.876159 0.728500 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8765(3) 0.40078(17) 0.82699(16) 0.0376(5) Uani 1 1 d . . . . .
C18 C 0.2046(3) 0.66893(18) 0.66222(15) 0.0364(4) Uani 1 1 d . . . . .
H18A H 0.110146 0.616123 0.657711 0.044 Uiso 1 1 calc R U . . .
H18B H 0.296114 0.623298 0.658647 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2278(3) 0.65087(17) 0.82906(16) 0.0385(5) Uani 1 1 d . . . . .
H13A H 0.335721 0.627786 0.840338 0.046 Uiso 1 1 calc R U . . .
H13B H 0.157017 0.582827 0.810795 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1778(3) 0.71256(19) 0.91439(16) 0.0408(5) Uani 1 1 d . . . . .
H14A H 0.270200 0.744157 0.955079 0.049 Uiso 1 1 calc R U . . .
H14B H 0.114217 0.660904 0.949082 0.049 Uiso 1 1 calc R U . . .
C16 C 0.0769(3) 0.7947(2) 0.77484(17) 0.0425(5) Uani 1 1 d . . . . .
H16A H -0.019500 0.750619 0.748028 0.051 Uiso 1 1 calc R U . . .
H16B H 0.080902 0.869547 0.749041 0.051 Uiso 1 1 calc R U . . .
B1 B 0.5175(2) 0.24039(16) 0.76059(14) 0.0249(4) Uani 1 1 d . . . . .
C15 C 0.0810(3) 0.8072(2) 0.87934(18) 0.0452(5) Uani 1 1 d . . . . .
H15A H -0.026100 0.799232 0.899012 0.054 Uiso 1 1 calc R U . . .
H15B H 0.130279 0.881810 0.903314 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1945(3) 0.7410(2) 0.58051(17) 0.0482(6) Uani 1 1 d . . . . .
H19A H 0.288700 0.793809 0.582961 0.058 Uiso 1 1 calc R U . . .
H19B H 0.101600 0.785567 0.581389 0.058 Uiso 1 1 calc R U . . .
C20 C 0.1825(3) 0.6627(2) 0.49287(16) 0.0484(6) Uani 1 1 d . . . . .
H20A H 0.179509 0.707784 0.439120 0.073 Uiso 1 1 calc R U . . .
H20B H 0.086930 0.612745 0.489883 0.073 Uiso 1 1 calc R U . . .
H20C H 0.273494 0.617388 0.493476 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F21 C8 1.330(2) . ?
F22 C9 1.336(2) . ?
F12 C5 1.329(2) . ?
F15 C6 1.336(2) . ?
F13 C6 1.335(2) . ?
F23 C9 1.337(2) . ?
F20 C8 1.337(2) . ?
O4 C4 1.381(2) . ?
O4 B1 1.471(2) . ?
F17 C12 1.327(2) . ?
F19 C8 1.342(2) . ?
F14 C6 1.331(3) . ?
O2 C10 1.382(2) . ?
O2 B1 1.459(2) . ?
F10 C5 1.336(2) . ?
O1 C1 1.387(2) . ?
O1 B1 1.472(2) . ?
F24 C9 1.338(2) . ?
F11 C5 1.339(2) . ?
F16 C12 1.336(2) . ?
F9 C11 1.326(3) . ?
O3 C7 1.380(2) . ?
O3 B1 1.471(2) . ?
F5 C2 1.339(3) . ?
F2 C3 1.326(3) . ?
F4 C2 1.342(2) . ?
F6 C2 1.336(3) . ?
F1 C3 1.347(2) . ?
F7 C11 1.329(3) . ?
F18 C12 1.322(2) . ?
F3 C3 1.324(3) . ?
F8 C11 1.341(3) . ?
N1 C17 1.494(2) . ?
N1 C18 1.513(3) . ?
N1 C13 1.515(3) . ?
N1 C16 1.499(3) . ?
C7 H7 1.0000 . ?
C7 C9 1.526(3) . ?
C7 C8 1.530(3) . ?
C4 H4 1.0000 . ?
C4 C6 1.523(3) . ?
C4 C5 1.518(2) . ?
C1 H1 1.0000 . ?
C1 C3 1.523(3) . ?
C1 C2 1.513(3) . ?
C10 H10 1.0000 . ?
C10 C12 1.532(3) . ?
C10 C11 1.525(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.534(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.525(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.530(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O4 B1 121.55(14) . . ?
C10 O2 B1 122.44(14) . . ?
C1 O1 B1 122.33(14) . . ?
C7 O3 B1 121.96(14) . . ?
C17 N1 C18 111.12(16) . . ?
C17 N1 C13 108.93(17) . . ?
C17 N1 C16 110.91(16) . . ?
C18 N1 C13 108.52(15) . . ?
C16 N1 C18 114.17(17) . . ?
C16 N1 C13 102.74(16) . . ?
O3 C7 H7 108.4 . . ?
O3 C7 C9 107.92(15) . . ?
O3 C7 C8 112.47(15) . . ?
C9 C7 H7 108.4 . . ?
C9 C7 C8 111.00(15) . . ?
C8 C7 H7 108.4 . . ?
O4 C4 H4 108.7 . . ?
O4 C4 C6 110.33(14) . . ?
O4 C4 C5 108.42(14) . . ?
C6 C4 H4 108.7 . . ?
C5 C4 H4 108.7 . . ?
C5 C4 C6 111.91(15) . . ?
O1 C1 H1 108.7 . . ?
O1 C1 C3 109.44(16) . . ?
O1 C1 C2 108.91(15) . . ?
C3 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C3 112.22(17) . . ?
O2 C10 H10 109.2 . . ?
O2 C10 C12 108.47(15) . . ?
O2 C10 C11 108.56(15) . . ?
C12 C10 H10 109.2 . . ?
C11 C10 H10 109.2 . . ?
C11 C10 C12 112.27(16) . . ?
F15 C6 C4 109.79(16) . . ?
F13 C6 F15 106.87(15) . . ?
F13 C6 C4 112.33(16) . . ?
F14 C6 F15 107.02(16) . . ?
F14 C6 F13 107.56(17) . . ?
F14 C6 C4 112.95(16) . . ?
F17 C12 F16 106.21(17) . . ?
F17 C12 C10 112.46(16) . . ?
F16 C12 C10 109.44(16) . . ?
F18 C12 F17 107.52(17) . . ?
F18 C12 F16 107.62(17) . . ?
F18 C12 C10 113.25(16) . . ?
F22 C9 F23 107.32(15) . . ?
F22 C9 F24 106.42(17) . . ?
F22 C9 C7 113.20(16) . . ?
F23 C9 F24 107.52(16) . . ?
F23 C9 C7 112.09(16) . . ?
F24 C9 C7 109.98(15) . . ?
F21 C8 F20 107.00(16) . . ?
F21 C8 F19 107.00(16) . . ?
F21 C8 C7 111.29(15) . . ?
F20 C8 F19 106.70(15) . . ?
F20 C8 C7 111.41(16) . . ?
F19 C8 C7 113.10(16) . . ?
F12 C5 F10 107.26(16) . . ?
F12 C5 F11 106.89(16) . . ?
F12 C5 C4 113.26(15) . . ?
F10 C5 F11 106.15(16) . . ?
F10 C5 C4 113.09(16) . . ?
F11 C5 C4 109.76(16) . . ?
F9 C11 F7 106.78(19) . . ?
F9 C11 F8 106.91(18) . . ?
F9 C11 C10 113.02(18) . . ?
F7 C11 F8 107.20(19) . . ?
F7 C11 C10 110.21(17) . . ?
F8 C11 C10 112.38(18) . . ?
F2 C3 F1 106.73(18) . . ?
F2 C3 C1 113.66(17) . . ?
F1 C3 C1 111.49(19) . . ?
F3 C3 F2 107.5(2) . . ?
F3 C3 F1 107.03(18) . . ?
F3 C3 C1 110.16(18) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F5 C2 F4 107.01(17) . . ?
F5 C2 C1 113.41(19) . . ?
F4 C2 C1 112.19(17) . . ?
F6 C2 F5 106.64(18) . . ?
F6 C2 F4 106.58(19) . . ?
F6 C2 C1 110.61(17) . . ?
N1 C18 H18A 108.6 . . ?
N1 C18 H18B 108.6 . . ?
N1 C18 C19 114.84(18) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
N1 C13 H13A 110.6 . . ?
N1 C13 H13B 110.6 . . ?
N1 C13 C14 105.61(16) . . ?
H13A C13 H13B 108.7 . . ?
C14 C13 H13A 110.6 . . ?
C14 C13 H13B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C13 C14 C15 105.58(19) . . ?
H14A C14 H14B 108.8 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
N1 C16 H16A 110.7 . . ?
N1 C16 H16B 110.7 . . ?
N1 C16 C15 105.40(18) . . ?
H16A C16 H16B 108.8 . . ?
C15 C16 H16A 110.7 . . ?
C15 C16 H16B 110.7 . . ?
O4 B1 O1 107.94(14) . . ?
O2 B1 O4 106.80(15) . . ?
O2 B1 O1 113.01(15) . . ?
O2 B1 O3 107.85(14) . . ?
O3 B1 O4 113.88(15) . . ?
O3 B1 O1 107.50(14) . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C16 C15 C14 105.71(18) . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C18 C19 C20 108.1(2) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C4 C6 F15 -60.9(2) . . . . ?
O4 C4 C6 F13 -179.70(15) . . . . ?
O4 C4 C6 F14 58.4(2) . . . . ?
O4 C4 C5 F12 -179.38(15) . . . . ?
O4 C4 C5 F10 -57.1(2) . . . . ?
O4 C4 C5 F11 61.2(2) . . . . ?
O2 C10 C12 F17 56.4(2) . . . . ?
O2 C10 C12 F16 -61.4(2) . . . . ?
O2 C10 C12 F18 178.57(16) . . . . ?
O2 C10 C11 F9 -54.2(2) . . . . ?
O2 C10 C11 F7 65.2(2) . . . . ?
O2 C10 C11 F8 -175.30(17) . . . . ?
O1 C1 C3 F2 -54.4(2) . . . . ?
O1 C1 C3 F1 -175.11(17) . . . . ?
O1 C1 C3 F3 66.2(2) . . . . ?
O1 C1 C2 F5 68.1(2) . . . . ?
O1 C1 C2 F4 -170.50(17) . . . . ?
O1 C1 C2 F6 -51.6(2) . . . . ?
O3 C7 C9 F22 -50.9(2) . . . . ?
O3 C7 C9 F23 -172.46(15) . . . . ?
O3 C7 C9 F24 67.98(19) . . . . ?
O3 C7 C8 F21 -46.9(2) . . . . ?
O3 C7 C8 F20 -166.26(14) . . . . ?
O3 C7 C8 F19 73.55(19) . . . . ?
N1 C18 C19 C20 179.47(19) . . . . ?
N1 C13 C14 C15 22.2(2) . . . . ?
N1 C16 C15 C14 -24.0(2) . . . . ?
C7 O3 B1 O4 -92.35(19) . . . . ?
C7 O3 B1 O2 149.32(15) . . . . ?
C7 O3 B1 O1 27.2(2) . . . . ?
C4 O4 B1 O2 29.3(2) . . . . ?
C4 O4 B1 O1 151.11(14) . . . . ?
C4 O4 B1 O3 -89.62(19) . . . . ?
C1 O1 B1 O4 -20.6(2) . . . . ?
C1 O1 B1 O2 97.25(19) . . . . ?
C1 O1 B1 O3 -143.87(16) . . . . ?
C10 O2 B1 O4 -154.64(14) . . . . ?
C10 O2 B1 O1 86.82(19) . . . . ?
C10 O2 B1 O3 -31.9(2) . . . . ?
C6 C4 C5 F12 -57.5(2) . . . . ?
C6 C4 C5 F10 64.8(2) . . . . ?
C6 C4 C5 F11 -176.84(16) . . . . ?
C12 C10 C11 F9 65.7(2) . . . . ?
C12 C10 C11 F7 -174.88(18) . . . . ?
C12 C10 C11 F8 -55.4(2) . . . . ?
C9 C7 C8 F21 -167.96(15) . . . . ?
C9 C7 C8 F20 72.7(2) . . . . ?
C9 C7 C8 F19 -47.5(2) . . . . ?
C8 C7 C9 F22 72.8(2) . . . . ?
C8 C7 C9 F23 -48.8(2) . . . . ?
C8 C7 C9 F24 -168.35(16) . . . . ?
C5 C4 C6 F15 178.25(16) . . . . ?
C5 C4 C6 F13 59.5(2) . . . . ?
C5 C4 C6 F14 -62.4(2) . . . . ?
C11 C10 C12 F17 -63.5(2) . . . . ?
C11 C10 C12 F16 178.67(17) . . . . ?
C11 C10 C12 F18 58.6(2) . . . . ?
C3 C1 C2 F5 -53.2(2) . . . . ?
C3 C1 C2 F4 68.2(2) . . . . ?
C3 C1 C2 F6 -172.97(17) . . . . ?
C17 N1 C18 C19 -60.1(2) . . . . ?
C17 N1 C13 C14 80.6(2) . . . . ?
C17 N1 C16 C15 -78.7(2) . . . . ?
C2 C1 C3 F2 66.6(2) . . . . ?
C2 C1 C3 F1 -54.1(2) . . . . ?
C2 C1 C3 F3 -172.76(17) . . . . ?
C18 N1 C13 C14 -158.28(17) . . . . ?
C18 N1 C16 C15 154.81(17) . . . . ?
C13 N1 C18 C19 -179.86(19) . . . . ?
C13 N1 C16 C15 37.5(2) . . . . ?
C13 C14 C15 C16 0.9(2) . . . . ?
C16 N1 C18 C19 66.2(2) . . . . ?
C16 N1 C13 C14 -37.1(2) . . . . ?
B1 O4 C4 C6 106.91(18) . . . . ?
B1 O4 C4 C5 -130.21(16) . . . . ?
B1 O2 C10 C12 116.07(17) . . . . ?
B1 O2 C10 C11 -121.68(18) . . . . ?
B1 O1 C1 C3 -114.01(19) . . . . ?
B1 O1 C1 C2 122.98(18) . . . . ?
B1 O3 C7 C9 -138.56(16) . . . . ?
B1 O3 C7 C8 98.67(18) . . . . ?

_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_[p112i4][b(tfe)4]_auto
_database_code_depnum_ccdc_archive 'CCDC 2246730'
loop_
_audit_author_name
_audit_author_address
'Samantha Piper'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
'iso-butyl(diethyl)methyl phosphonium (tetrakis)trifluoroethoxy borate'
_chemical_formula_moiety         'C8 H8 B F12 O4, C9 H22 P'
_chemical_formula_sum            'C17 H30 B F12 O4 P'
_chemical_formula_weight         568.19
_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'
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                   9.0301(3)
_cell_length_b                   9.9200(3)
_cell_length_c                   14.9196(4)
_cell_angle_alpha                85.444(3)
_cell_angle_beta                 80.521(3)
_cell_angle_gamma                77.435(3)
_cell_volume                     1285.34(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11041
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      80.4680
_cell_measurement_theta_min      4.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.104
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.416
_diffrn_reflns_theta_min         4.571
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             5470
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.047
_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)+(0.0586P)²+1.8035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          ?
_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. Restrained distances
 P1-C21
 1.8 with sigma of 0.02
3. Others
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Fixed Sof: C14(0.6) H14A(0.6) H14B(0.6) C16(0.6) H16A(0.6) H16B(0.6)
 H16C(0.6) C15(0.4) H15A(0.4) H15B(0.4) H15C(0.4) C13(0.4) H13A(0.4) H13B(0.4)
4.a Ternary CH refined with riding coordinates:
 C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3(H3A,H3B), C9(H9A,H9B), C7(H7A,H7B), C1(H1A,H1B), C14(H14A,
 H14B), C13(H13A,H13B), C20(H20A,H20B), C17(H17A,H17B)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C)
;
_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
P1 P 0.77756(9) 0.15037(9) 0.25232(6) 0.0465(2) Uani 1 1 d D . . . .
F4 F -0.1711(2) 0.63976(17) 0.80031(13) 0.0518(5) Uani 1 1 d . . . . .
F7 F 0.1618(2) 0.1450(2) 0.97500(12) 0.0560(5) Uani 1 1 d . . . . .
O3 O 0.2783(2) 0.23515(17) 0.80217(12) 0.0341(4) Uani 1 1 d . . . . .
F9 F 0.3925(3) 0.04202(18) 0.92820(13) 0.0576(5) Uani 1 1 d . . . . .
F8 F 0.3490(3) 0.1937(2) 1.02988(13) 0.0580(5) Uani 1 1 d . . . . .
O1 O 0.1977(2) 0.27338(18) 0.66284(13) 0.0388(4) Uani 1 1 d . . . . .
O4 O 0.3599(2) 0.42046(18) 0.70148(14) 0.0382(4) Uani 1 1 d . . . . .
O2 O 0.1105(2) 0.45674(18) 0.77076(14) 0.0404(5) Uani 1 1 d . . . . .
F5 F -0.2646(2) 0.4950(2) 0.89451(16) 0.0672(6) Uani 1 1 d . . . . .
F3 F 0.0733(3) 0.1710(2) 0.53372(16) 0.0760(7) Uani 1 1 d . . . . .
F6 F -0.0752(3) 0.5763(3) 0.92213(15) 0.0773(7) Uani 1 1 d . . . . .
F1 F 0.2991(3) 0.2032(3) 0.48307(15) 0.0851(8) Uani 1 1 d . . . . .
F2 F 0.1064(4) 0.3412(3) 0.44007(16) 0.0900(9) Uani 1 1 d . . . . .
C5 C 0.3195(4) 0.2759(3) 0.8807(2) 0.0407(6) Uani 1 1 d . . . . .
H5A H 0.250644 0.363731 0.900752 0.049 Uiso 1 1 calc R U . . .
H5B H 0.426209 0.290411 0.868142 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3064(4) 0.1648(3) 0.9528(2) 0.0430(6) Uani 1 1 d . . . . .
C4 C -0.1329(3) 0.5308(3) 0.8556(2) 0.0452(7) Uani 1 1 d . . . . .
C3 C -0.0244(3) 0.4132(3) 0.8089(3) 0.0496(8) Uani 1 1 d . . . . .
H3A H -0.001147 0.334404 0.852967 0.060 Uiso 1 1 calc R U . . .
H3B H -0.071097 0.382400 0.760583 0.060 Uiso 1 1 calc R U . . .
C10 C 1.0927(4) 0.0249(3) 0.2088(2) 0.0470(7) Uani 1 1 d . . . . .
H10 H 1.088191 0.113026 0.170849 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9283(4) 0.0006(3) 0.2351(2) 0.0469(7) Uani 1 1 d . . . . .
H9A H 0.924488 -0.058477 0.291800 0.056 Uiso 1 1 calc R U . . .
H9B H 0.906698 -0.052174 0.186896 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4970(4) 0.3397(3) 0.6615(3) 0.0523(8) Uani 1 1 d . . . . .
H7A H 0.481762 0.301731 0.605102 0.063 Uiso 1 1 calc R U . . .
H7B H 0.532116 0.261404 0.703664 0.063 Uiso 1 1 calc R U . . .
C1 C 0.1482(4) 0.3565(3) 0.5886(2) 0.0510(8) Uani 1 1 d . . . . .
H1A H 0.214398 0.424502 0.570058 0.061 Uiso 1 1 calc R U . . .
H1B H 0.041483 0.407743 0.605862 0.061 Uiso 1 1 calc R U . . .
B1 B 0.2358(3) 0.3467(3) 0.7341(2) 0.0327(6) Uani 1 1 d . . . . .
C12 C 1.1919(5) -0.0919(4) 0.1520(3) 0.0640(10) Uani 1 1 d . . . . .
H12A H 1.200428 -0.179011 0.188640 0.096 Uiso 1 1 calc R U . . .
H12B H 1.294399 -0.072234 0.132419 0.096 Uiso 1 1 calc R U . . .
H12C H 1.144890 -0.099770 0.098491 0.096 Uiso 1 1 calc R U . . .
C2 C 0.1560(5) 0.2688(4) 0.5130(2) 0.0579(9) Uani 1 1 d . . . . .
C11 C 1.1650(4) 0.0384(4) 0.2914(3) 0.0687(11) Uani 1 1 d . . . . .
H11A H 1.107855 0.120869 0.323405 0.103 Uiso 1 1 calc R U . . .
H11B H 1.271793 0.046799 0.272052 0.103 Uiso 1 1 calc R U . . .
H11C H 1.162006 -0.043690 0.332247 0.103 Uiso 1 1 calc R U . . .
C14 C 0.7745(6) 0.2248(6) 0.1367(4) 0.0442(11) Uani 0.6 1 d . . P A 1
H14A H 0.865715 0.266345 0.117678 0.053 Uiso 0.6 1 calc R U P A 1
H14B H 0.780219 0.150607 0.094900 0.053 Uiso 0.6 1 calc R U P A 1
C16 C 0.6296(7) 0.3353(6) 0.1294(4) 0.0548(13) Uani 0.6 1 d . . P A 1
H16A H 0.622052 0.407611 0.171985 0.082 Uiso 0.6 1 calc R U P A 1
H16B H 0.539429 0.293201 0.144231 0.082 Uiso 0.6 1 calc R U P A 1
H16C H 0.634294 0.375981 0.067191 0.082 Uiso 0.6 1 calc R U P A 1
C15 C 0.7283(17) 0.2518(10) 0.0810(6) 0.077(4) Uani 0.4 1 d . . P A 2
H15A H 0.719524 0.329180 0.035666 0.116 Uiso 0.4 1 calc R U P A 2
H15B H 0.632750 0.217473 0.091988 0.116 Uiso 0.4 1 calc R U P A 2
H15C H 0.813771 0.177426 0.058302 0.116 Uiso 0.4 1 calc R U P A 2
C13 C 0.7579(11) 0.3010(8) 0.1700(5) 0.0444(17) Uani 0.4 1 d . . P A 2
H13A H 0.671402 0.375158 0.194067 0.053 Uiso 0.4 1 calc R U P A 2
H13B H 0.853009 0.338001 0.159345 0.053 Uiso 0.4 1 calc R U P A 2
C20 C 0.802(2) 0.2589(19) 0.3330(15) 0.055(6) Uani 0.503(9) 1 d . . P A 1
H20A H 0.906818 0.277458 0.319358 0.066 Uiso 0.503(9) 1 calc R U P A 1
H20B H 0.728053 0.348201 0.329293 0.066 Uiso 0.503(9) 1 calc R U P A 1
C18 C 0.5945(13) 0.0790(18) 0.2818(11) 0.040(2) Uani 0.503(9) 1 d . . P A 1
H18A H 0.606167 0.008343 0.331406 0.060 Uiso 0.503(9) 1 calc R U P A 1
H18B H 0.576004 0.037699 0.228227 0.060 Uiso 0.503(9) 1 calc R U P A 1
H18C H 0.507519 0.154165 0.300928 0.060 Uiso 0.503(9) 1 calc R U P A 1
C19 C 0.5736(8) 0.0338(7) 0.3757(5) 0.053(2) Uani 0.497(9) 1 d . . P A 2
H19A H 0.582843 0.088854 0.425394 0.080 Uiso 0.497(9) 1 calc R U P A 2
H19B H 0.646060 -0.055306 0.377195 0.080 Uiso 0.497(9) 1 calc R U P A 2
H19C H 0.468723 0.018195 0.382676 0.080 Uiso 0.497(9) 1 calc R U P A 2
F12 F 0.5729(3) 0.5319(3) 0.5854(3) 0.1311(15) Uani 1 1 d . . . . .
F11 F 0.7485(3) 0.3552(3) 0.6030(3) 0.1207(13) Uani 1 1 d . . . . .
C8 C 0.6118(4) 0.4254(4) 0.6405(3) 0.0676(11) Uani 1 1 d . . . . .
F10 F 0.6355(4) 0.4788(5) 0.7132(4) 0.161(2) Uani 1 1 d . . . . .
C21 C 0.798(3) 0.251(2) 0.3428(17) 0.070(8) Uani 0.497(9) 1 d D . P A 2
H21A H 0.878844 0.303255 0.321548 0.106 Uiso 0.497(9) 1 calc R U P A 2
H21B H 0.826875 0.188958 0.394625 0.106 Uiso 0.497(9) 1 calc R U P A 2
H21C H 0.701134 0.314941 0.361709 0.106 Uiso 0.497(9) 1 calc R U P A 2
C22 C 0.7777(10) 0.1958(8) 0.4270(5) 0.060(2) Uani 0.503(9) 1 d . . P A 1
H22A H 0.674467 0.175868 0.440324 0.089 Uiso 0.503(9) 1 calc R U P A 1
H22B H 0.788649 0.260295 0.470758 0.089 Uiso 0.503(9) 1 calc R U P A 1
H22C H 0.854132 0.109690 0.431735 0.089 Uiso 0.503(9) 1 calc R U P A 1
C17 C 0.608(2) 0.108(2) 0.2885(14) 0.067(5) Uani 0.497(9) 1 d . . P A 2
H17A H 0.530056 0.195354 0.289103 0.080 Uiso 0.497(9) 1 calc R U P A 2
H17B H 0.589466 0.052466 0.240902 0.080 Uiso 0.497(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C9 1.786(3) . ?
P1 C14 1.824(6) . ?
P1 C13 1.854(7) . ?
P1 C20 1.747(15) . ?
P1 C18 1.910(12) . ?
P1 C21 1.798(16) . ?
P1 C17 1.666(16) . ?
F4 C4 1.326(4) . ?
F7 C6 1.346(4) . ?
O3 C5 1.400(3) . ?
O3 B1 1.472(4) . ?
F9 C6 1.337(3) . ?
F8 C6 1.341(3) . ?
O1 C1 1.401(4) . ?
O1 B1 1.459(4) . ?
O4 C7 1.390(3) . ?
O4 B1 1.466(3) . ?
O2 C3 1.399(3) . ?
O2 B1 1.458(3) . ?
F5 C4 1.342(3) . ?
F3 C2 1.336(4) . ?
F6 C4 1.344(4) . ?
F1 C2 1.336(5) . ?
F2 C2 1.341(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.487(4) . ?
C4 C3 1.488(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 H10 1.0000 . ?
C10 C9 1.538(4) . ?
C10 C12 1.522(5) . ?
C10 C11 1.515(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.460(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.462(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C16 1.526(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.533(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C22 1.49(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.47(2) . ?
F12 C8 1.307(5) . ?
F11 C8 1.335(4) . ?
C8 F10 1.311(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 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
C9 P1 C14 101.7(2) . . ?
C9 P1 C13 122.9(3) . . ?
C9 P1 C18 104.5(5) . . ?
C9 P1 C21 112.3(7) . . ?
C14 P1 C18 105.1(6) . . ?
C20 P1 C9 113.9(6) . . ?
C20 P1 C14 116.1(9) . . ?
C20 P1 C18 114.0(9) . . ?
C21 P1 C13 93.4(10) . . ?
C17 P1 C9 111.6(8) . . ?
C17 P1 C13 110.9(9) . . ?
C17 P1 C21 102.6(10) . . ?
C5 O3 B1 115.7(2) . . ?
C1 O1 B1 115.4(2) . . ?
C7 O4 B1 115.6(2) . . ?
C3 O2 B1 114.6(2) . . ?
O3 C5 H5A 110.1 . . ?
O3 C5 H5B 110.1 . . ?
O3 C5 C6 108.1(2) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
F7 C6 C5 112.4(3) . . ?
F9 C6 F7 105.8(2) . . ?
F9 C6 F8 106.9(2) . . ?
F9 C6 C5 112.9(2) . . ?
F8 C6 F7 106.4(2) . . ?
F8 C6 C5 112.0(2) . . ?
F4 C4 F5 106.5(2) . . ?
F4 C4 F6 106.1(3) . . ?
F4 C4 C3 113.4(3) . . ?
F5 C4 F6 106.5(3) . . ?
F5 C4 C3 111.6(3) . . ?
F6 C4 C3 112.4(3) . . ?
O2 C3 C4 108.7(2) . . ?
O2 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C9 C10 H10 108.2 . . ?
C12 C10 H10 108.2 . . ?
C12 C10 C9 110.3(3) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C9 112.0(3) . . ?
C11 C10 C12 109.9(3) . . ?
P1 C9 H9A 108.1 . . ?
P1 C9 H9B 108.1 . . ?
C10 C9 P1 117.0(2) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
O4 C7 H7A 109.9 . . ?
O4 C7 H7B 109.9 . . ?
O4 C7 C8 108.7(3) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 109.1(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
O1 B1 O3 102.78(19) . . ?
O1 B1 O4 112.9(2) . . ?
O4 B1 O3 112.5(2) . . ?
O2 B1 O3 113.0(2) . . ?
O2 B1 O1 113.4(2) . . ?
O2 B1 O4 102.63(19) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F3 C2 F2 106.5(3) . . ?
F3 C2 C1 113.5(3) . . ?
F1 C2 F3 106.3(3) . . ?
F1 C2 F2 105.0(3) . . ?
F1 C2 C1 112.6(3) . . ?
F2 C2 C1 112.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C14 H14A 109.3 . . ?
P1 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C16 C14 P1 111.8(4) . . ?
C16 C14 H14A 109.3 . . ?
C16 C14 H14B 109.3 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
P1 C13 H13A 110.2 . . ?
P1 C13 H13B 110.2 . . ?
C15 C13 P1 107.7(6) . . ?
C15 C13 H13A 110.2 . . ?
C15 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
P1 C20 H20A 109.3 . . ?
P1 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C20 P1 111.5(13) . . ?
C22 C20 H20A 109.3 . . ?
C22 C20 H20B 109.3 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
F12 C8 C7 113.5(4) . . ?
F12 C8 F11 107.0(4) . . ?
F12 C8 F10 104.7(4) . . ?
F11 C8 C7 112.8(3) . . ?
F10 C8 C7 112.2(4) . . ?
F10 C8 F11 106.0(4) . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C17 H17A 106.6 . . ?
P1 C17 H17B 106.6 . . ?
C19 C17 P1 123.1(14) . . ?
C19 C17 H17A 106.6 . . ?
C19 C17 H17B 106.6 . . ?
H17A C17 H17B 106.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F4 C4 C3 O2 60.5(4) . . . . ?
O3 C5 C6 F7 -62.3(3) . . . . ?
O3 C5 C6 F9 57.2(3) . . . . ?
O3 C5 C6 F8 178.0(2) . . . . ?
O1 C1 C2 F3 57.5(4) . . . . ?
O1 C1 C2 F1 -63.3(4) . . . . ?
O1 C1 C2 F2 178.4(3) . . . . ?
O4 C7 C8 F12 -59.1(5) . . . . ?
O4 C7 C8 F11 179.0(4) . . . . ?
O4 C7 C8 F10 59.3(5) . . . . ?
F5 C4 C3 O2 -179.4(3) . . . . ?
F6 C4 C3 O2 -59.8(4) . . . . ?
C5 O3 B1 O1 -179.3(2) . . . . ?
C5 O3 B1 O4 59.0(3) . . . . ?
C5 O3 B1 O2 -56.7(3) . . . . ?
C3 O2 B1 O3 -57.4(3) . . . . ?
C3 O2 B1 O1 59.0(3) . . . . ?
C3 O2 B1 O4 -178.8(3) . . . . ?
C9 P1 C14 C16 166.1(4) . . . . ?
C9 P1 C13 C15 63.5(8) . . . . ?
C9 P1 C20 C22 -71.4(12) . . . . ?
C9 P1 C17 C19 63.5(14) . . . . ?
C7 O4 B1 O3 58.7(3) . . . . ?
C7 O4 B1 O1 -57.1(3) . . . . ?
C7 O4 B1 O2 -179.6(3) . . . . ?
C1 O1 B1 O3 178.4(2) . . . . ?
C1 O1 B1 O4 -60.2(3) . . . . ?
C1 O1 B1 O2 56.1(3) . . . . ?
B1 O3 C5 C6 161.0(2) . . . . ?
B1 O1 C1 C2 164.2(3) . . . . ?
B1 O4 C7 C8 -174.9(3) . . . . ?
B1 O2 C3 C4 171.5(3) . . . . ?
C12 C10 C9 P1 -151.3(3) . . . . ?
C11 C10 C9 P1 85.9(3) . . . . ?
C14 P1 C9 C10 70.0(3) . . . . ?
C14 P1 C20 C22 170.9(8) . . . . ?
C13 P1 C9 C10 49.1(4) . . . . ?
C13 P1 C17 C19 -155.6(12) . . . . ?
C20 P1 C9 C10 -55.7(10) . . . . ?
C20 P1 C14 C16 -69.6(9) . . . . ?
C18 P1 C9 C10 179.2(6) . . . . ?
C18 P1 C14 C16 57.4(6) . . . . ?
C18 P1 C20 C22 48.5(14) . . . . ?
C21 P1 C9 C10 -60.9(11) . . . . ?
C21 P1 C13 C15 -177.0(10) . . . . ?
C21 P1 C17 C19 -57.0(17) . . . . ?
C17 P1 C9 C10 -175.4(8) . . . . ?
C17 P1 C13 C15 -72.2(10) . . . . ?

_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_[c3mpyr][btfe4]_auto
_database_code_depnum_ccdc_archive 'CCDC 2246729'
loop_
_audit_author_name
_audit_author_address
'Samantha Piper'
;Monash University
Australia
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-09-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_c3mpyrbtfe4_auto    
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.00 eA-3  
RESPONSE: The site is 1.244 A from atom F5 and may be attributed to some
 disorder of the CF3 group. Modelling this group as disordered did not
 improve the quality of the model. 
;
_vrf_PLAT084_c3mpyrbtfe4_auto    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: This is a result of the poor quality of the crystal which 
is characteristic of this type of material.
;
# end Validation Reply Form

_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        
'N-methyl-N-propylpyrrolidinium (tetrakis)trifluoroethoxy borate'
_chemical_formula_moiety         'C8 H8 B F12 O4, C8 H18 N'
_chemical_formula_sum            'C16 H26 B F12 N O4'
_chemical_formula_weight         535.17
_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      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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6281(2)
_cell_length_b                   18.6841(2)
_cell_length_c                   28.3710(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.4010(10)
_cell_angle_gamma                90
_cell_volume                     9286.16(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    41756
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      78.1580
_cell_measurement_theta_min      3.9070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4384
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            100505
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.100
_diffrn_reflns_theta_min         3.799
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15996
_reflns_number_total             19930
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.001
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         19930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.1216
_refine_ls_restrained_S_all      1.069
_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)+(0.1474P)²+52.8167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3503
_refine_ls_wR_factor_ref         0.3587
_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, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: C14(0.66667) H14A(0.66667) H14B(0.66667) C17(0.66667)
 H17A(0.66667) H17B(0.66667) H18D(0.66667) H18E(0.66667) H18F(0.66667)
 H18A(0.33333) H18B(0.33333) H18C(0.33333) F25(0.6667) F23(0.6667) F27(0.6667)
 F26(0.33333) F22(0.33333) F24(0.33333) C16(0.33333) H16A(0.33333)
 H16B(0.33333) C15(0.33333) H15A(0.33333) H15B(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C37(H37A,H37B), C42(H42A,H42B), C36(H36A,H36B), C44(H44A,
 H44B), C45(H45A,H45B), C1E(H1EA,H1EB), C1F(H1FA,H1FB), C1H(H1HA,H1HB),
 C1I(H1IA,H1IB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1N(H1NA,H1NB), C1O(H1OA,H1OB),
  C30(H30A,H30B), C20(H20A,H20B), C33(H33A,H33B), C5(H5A,H5B), C31(H31A,H31B),
 C13(H13A,H13B), C21(H21A,H21B), C32(H32A,H32B), C25(H25A,H25B), C41(H41A,H41B),
  C43(H43A,H43B), C24(H24A,H24B), C29(H29A,H29B), C6(H6A,H6B), C23(H23A,H23B),
 C3(H3A,H3B), C22(H22A,H22B), C28(H28A,H28B), C2(H2A,H2B), C4(H4A,H4B),
 C14(H14A,H14B), C12(H12A,H12B), C11(H11A,H11B), C7(H7A,H7B), C10(H10A,H10B),
 C17(H17A,H17B), C16(H16A,H16B), C15(H15A,H15B)
3.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C1(H1A,H1B,H1C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C),
 C26(H26A,H26B,H26C), C34(H34A,H34B,H34C), C8(H8A,H8B,H8C), C18(H18D,H18E,H18F),
  C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O7 O 0.04421(18) 0.86281(16) 0.61419(12) 0.0265(7) Uani 1 1 d . . . . .
O4 O -0.14275(19) 0.63472(16) 0.41236(11) 0.0270(7) Uani 1 1 d . . . . .
O10 O 0.3633(2) 0.94571(17) 0.91094(11) 0.0294(7) Uani 1 1 d . . . . .
O9 O 0.40154(19) 0.96777(16) 0.83726(11) 0.0270(7) Uani 1 1 d . . . . .
O14 O 0.55613(17) 0.94880(16) 0.61862(11) 0.0255(6) Uani 1 1 d . . . . .
F19 F -0.13809(18) 0.8856(2) 0.55016(12) 0.0461(8) Uani 1 1 d . . . . .
F44 F 0.40309(18) 0.99537(19) 0.60938(12) 0.0443(8) Uani 1 1 d . . . . .
O13 O 0.68393(18) 0.97358(17) 0.63452(12) 0.0287(7) Uani 1 1 d . . . . .
O15 O 0.64702(19) 0.87150(16) 0.58417(11) 0.0257(6) Uani 1 1 d . . . . .
O8 O 0.16816(18) 0.84895(17) 0.64648(13) 0.0300(7) Uani 1 1 d . . . . .
O11 O 0.33627(18) 0.85490(16) 0.84954(12) 0.0265(7) Uani 1 1 d . . . . .
F47 F 0.6309(2) 0.88527(19) 0.45894(10) 0.0478(8) Uani 1 1 d . . . . .
F15 F 0.0698(2) 0.98197(19) 0.77772(12) 0.0520(9) Uani 1 1 d . . . . .
O12 O 0.45975(18) 0.86816(16) 0.88255(11) 0.0260(7) Uani 1 1 d . . . . .
F8 F -0.0860(2) 0.6657(2) 0.21404(11) 0.0519(9) Uani 1 1 d . . . . .
F45 F 0.4435(2) 0.9686(2) 0.54305(11) 0.0504(9) Uani 1 1 d . . . . .
F11 F -0.1885(2) 0.69603(19) 0.49237(12) 0.0553(10) Uani 1 1 d . . . . .
O5 O 0.10563(19) 0.96321(17) 0.65798(11) 0.0281(7) Uani 1 1 d . . . . .
F51 F 0.6421(2) 0.76796(19) 0.73756(12) 0.0553(10) Uani 1 1 d . . . . .
O3 O -0.1160(2) 0.65297(19) 0.33510(12) 0.0382(9) Uani 1 1 d . . . . .
O16 O 0.6375(2) 0.86043(17) 0.66271(11) 0.0294(7) Uani 1 1 d . . . . .
F35 F 0.13875(18) 0.8386(2) 0.81203(14) 0.0525(9) Uani 1 1 d . . . . .
F29 F 0.4423(2) 0.9830(2) 0.71803(12) 0.0537(9) Uani 1 1 d . . . . .
F48 F 0.6783(2) 0.80064(18) 0.50388(11) 0.0500(9) Uani 1 1 d . . . . .
O6 O 0.1411(2) 0.93788(17) 0.58408(12) 0.0309(7) Uani 1 1 d . . . . .
F50 F 0.5962(2) 0.8465(2) 0.78206(11) 0.0537(9) Uani 1 1 d . . . . .
F42 F 0.7807(2) 1.0143(2) 0.71451(13) 0.0572(10) Uani 1 1 d . . . . .
F46 F 0.5592(2) 0.8255(2) 0.50171(13) 0.0560(9) Uani 1 1 d . . . . .
F40 F 0.8000(2) 1.07587(19) 0.65380(16) 0.0565(10) Uani 1 1 d . . . . .
F39 F 0.6436(2) 0.8869(2) 0.94560(14) 0.0567(10) Uani 1 1 d . . . . .
F1 F 0.1124(2) 0.5229(2) 0.39725(15) 0.0579(10) Uani 1 1 d . . . . .
F43 F 0.36837(19) 0.8964(2) 0.57461(14) 0.0548(9) Uani 1 1 d . . . . .
F3 F 0.0615(2) 0.5334(2) 0.46143(13) 0.0581(10) Uani 1 1 d . . . . .
F10 F -0.0692(2) 0.6711(2) 0.50084(13) 0.0571(10) Uani 1 1 d . . . . .
F31 F 0.2920(2) 0.9905(2) 0.99010(14) 0.0568(10) Uani 1 1 d . . . . .
O1 O -0.0423(2) 0.56306(18) 0.38284(12) 0.0334(8) Uani 1 1 d . . . . .
F12 F -0.1486(2) 0.6049(2) 0.53426(12) 0.0571(10) Uani 1 1 d . . . . .
F32 F 0.3366(3) 0.8971(2) 1.02840(12) 0.0642(11) Uani 1 1 d . . . . .
F41 F 0.87930(19) 0.9937(2) 0.67847(16) 0.0607(11) Uani 1 1 d . . . . .
F30 F 0.4314(3) 1.06632(18) 0.76852(13) 0.0595(11) Uani 1 1 d . . . . .
F33 F 0.4132(2) 0.9756(3) 1.00450(13) 0.0648(11) Uani 1 1 d . . . . .
F28 F 0.3351(2) 1.0018(2) 0.74534(13) 0.0594(10) Uani 1 1 d . . . . .
O2 O -0.1650(2) 0.53666(19) 0.35526(14) 0.0400(9) Uani 1 1 d . . . . .
F13 F 0.0665(3) 1.0629(2) 0.72455(15) 0.0707(14) Uani 1 1 d . . . . .
F7 F -0.1019(3) 0.7499(2) 0.26243(14) 0.0661(12) Uani 1 1 d . . . . .
F14 F 0.1712(2) 1.0084(3) 0.74634(14) 0.0701(13) Uani 1 1 d . . . . .
F9 F -0.1906(2) 0.6769(3) 0.24415(14) 0.0746(14) Uani 1 1 d . . . . .
F2 F 0.1385(2) 0.6147(2) 0.4428(2) 0.0774(14) Uani 1 1 d . . . . .
F20 F -0.0448(3) 0.8213(3) 0.53182(16) 0.0779(15) Uani 1 1 d . . . . .
F16 F 0.2078(3) 0.9788(2) 0.50170(17) 0.0771(14) Uani 1 1 d . . . . .
F37 F 0.5487(3) 0.8252(3) 0.96548(17) 0.0811(15) Uani 1 1 d . . . . .
F49 F 0.5290(2) 0.8080(3) 0.71898(16) 0.0775(14) Uani 1 1 d . . . . .
F17 F 0.0876(3) 0.9642(3) 0.49020(14) 0.0783(14) Uani 1 1 d . . . . .
F36 F 0.2061(2) 0.7824(3) 0.8688(2) 0.0847(16) Uani 1 1 d . . . . .
F34 F 0.2306(2) 0.7686(3) 0.7992(2) 0.0915(19) Uani 1 1 d . . . . .
N3 N 0.3318(3) 1.1648(2) 0.88710(16) 0.0354(9) Uani 1 1 d . . . . .
F21 F -0.0943(3) 0.7988(3) 0.5942(2) 0.111(3) Uani 1 1 d . . . . .
N4 N 0.5717(3) 1.1671(2) 0.64822(17) 0.0365(10) Uani 1 1 d . . . . .
F18 F 0.1629(4) 0.8843(3) 0.46598(15) 0.0877(17) Uani 1 1 d . . . . .
F38 F 0.5957(3) 0.8002(3) 0.9024(2) 0.103(2) Uani 1 1 d . . . . .
C39 C 0.6456(3) 0.9075(2) 0.54128(16) 0.0281(9) Uani 1 1 d . . . . .
H39A H 0.695562 0.930625 0.538922 0.034 Uiso 1 1 calc R U . . .
H39B H 0.605873 0.945219 0.539189 0.034 Uiso 1 1 calc R U . . .
N2 N 0.1835(3) 1.1456(3) 0.61029(17) 0.0464(12) Uani 1 1 d . . . . .
C37 C 0.4328(3) 0.9469(3) 0.79591(17) 0.0318(10) Uani 1 1 d . . . . .
H37A H 0.414006 0.898706 0.785967 0.038 Uiso 1 1 calc R U . . .
H37B H 0.489183 0.944829 0.802205 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4944(3) 0.9018(2) 0.61014(18) 0.0291(9) Uani 1 1 d . . . . .
H42A H 0.480194 0.883102 0.640603 0.035 Uiso 1 1 calc R U . . .
H42B H 0.508847 0.860727 0.590931 0.035 Uiso 1 1 calc R U . . .
C36 C 0.6286(3) 0.8867(3) 0.70839(16) 0.0343(11) Uani 1 1 d . . . . .
H36A H 0.591291 0.926513 0.706116 0.041 Uiso 1 1 calc R U . . .
H36B H 0.678006 0.904981 0.723748 0.041 Uiso 1 1 calc R U . . .
C44 C -0.0188(3) 0.9018(3) 0.5933(2) 0.0351(11) Uani 1 1 d . . . . .
H44A H -0.001875 0.937080 0.570618 0.042 Uiso 1 1 calc R U . . .
H44B H -0.042727 0.928181 0.618060 0.042 Uiso 1 1 calc R U . . .
N1 N -0.0569(3) 0.3568(3) 0.34381(19) 0.0498(13) Uani 1 1 d . . . . .
C45 C 0.3477(3) 0.8997(3) 0.94713(17) 0.0323(10) Uani 1 1 d . . . . .
H45A H 0.387168 0.861834 0.951343 0.039 Uiso 1 1 calc R U . . .
H45B H 0.297546 0.876550 0.938766 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4103(3) 0.9994(3) 0.75775(18) 0.0358(11) Uani 1 1 d . . . . .
C1A C 0.4282(3) 0.9406(3) 0.58424(17) 0.0319(10) Uani 1 1 d . . . . .
C1B C 0.5780(3) 0.8553(3) 0.9276(2) 0.0419(13) Uani 1 1 d . . . . .
C1C C 0.0949(3) 0.9991(3) 0.73660(19) 0.0353(11) Uani 1 1 d . . . . .
C1D C 0.6286(3) 0.8550(3) 0.50182(17) 0.0329(10) Uani 1 1 d . . . . .
C1E C 0.1552(3) 0.8904(3) 0.54779(18) 0.0377(11) Uani 1 1 d . . . . .
H1EA H 0.115980 0.852217 0.544888 0.045 Uiso 1 1 calc R U . . .
H1EB H 0.205761 0.867647 0.555543 0.045 Uiso 1 1 calc R U . . .
C1F C -0.1504(3) 0.5932(3) 0.45232(18) 0.0327(10) Uani 1 1 d . . . . .
H1FA H -0.112179 0.554244 0.455053 0.039 Uiso 1 1 calc R U . . .
H1FB H -0.202001 0.571622 0.450043 0.039 Uiso 1 1 calc R U . . .
C1G C -0.1383(3) 0.6416(3) 0.49471(18) 0.0369(11) Uani 1 1 d . . . . .
C1H C 0.2632(3) 0.8803(3) 0.83433(19) 0.0324(10) Uani 1 1 d . . . . .
H1HA H 0.263523 0.906301 0.803941 0.039 Uiso 1 1 calc R U . . .
H1HB H 0.246329 0.913803 0.858115 0.039 Uiso 1 1 calc R U . . .
C1I C 0.0772(3) 0.9431(3) 0.70013(17) 0.0337(10) Uani 1 1 d . . . . .
H1IA H 0.100531 0.897162 0.711528 0.040 Uiso 1 1 calc R U . . .
H1IB H 0.021258 0.936203 0.694286 0.040 Uiso 1 1 calc R U . . .
C1J C 0.3470(4) 0.9409(3) 0.99216(19) 0.0423(13) Uani 1 1 d . . . . .
C1K C 0.5231(3) 0.9060(3) 0.9028(2) 0.0361(11) Uani 1 1 d . . . . .
H1KA H 0.507231 0.941673 0.925591 0.043 Uiso 1 1 calc R U . . .
H1KB H 0.547240 0.931691 0.877902 0.043 Uiso 1 1 calc R U . . .
C1L C 0.7619(3) 0.9553(3) 0.6405(2) 0.0390(12) Uani 1 1 d . . . . .
H1LA H 0.781676 0.953162 0.609203 0.047 Uiso 1 1 calc R U . . .
H1LB H 0.768650 0.907646 0.655580 0.047 Uiso 1 1 calc R U . . .
C1M C 0.2103(3) 0.8184(3) 0.8280(2) 0.0420(13) Uani 1 1 d . . . . .
C1N C 0.0167(3) 0.6107(3) 0.3996(2) 0.0422(12) Uani 1 1 d . . . . .
H1NA H -0.002420 0.645553 0.421774 0.051 Uiso 1 1 calc R U . . .
H1NB H 0.034160 0.637450 0.372740 0.051 Uiso 1 1 calc R U . . .
C1O C 0.2405(3) 0.8742(3) 0.6632(2) 0.0392(12) Uani 1 1 d . . . . .
H1OA H 0.237856 0.901710 0.692779 0.047 Uiso 1 1 calc R U . . .
H1OB H 0.259131 0.906648 0.639373 0.047 Uiso 1 1 calc R U . . .
C1P C 0.0809(3) 0.5698(3) 0.4242(2) 0.0467(14) Uani 1 1 d . . . . .
C30 C 0.5506(3) 1.2244(3) 0.6811(2) 0.0378(11) Uani 1 1 d . . . . .
H30A H 0.497814 1.241366 0.671863 0.045 Uiso 1 1 calc R U . . .
H30B H 0.585900 1.265615 0.681011 0.045 Uiso 1 1 calc R U . . .
C1S C 0.2937(3) 0.8138(3) 0.6724(2) 0.0437(14) Uani 1 1 d . . . . .
C20 C 0.2721(3) 1.2225(3) 0.8838(2) 0.0422(13) Uani 1 1 d . . . . .
H20A H 0.264424 1.240454 0.915765 0.051 Uiso 1 1 calc R U . . .
H20B H 0.287429 1.263107 0.864500 0.051 Uiso 1 1 calc R U . . .
C33 C 0.6259(4) 1.1480(3) 0.5695(2) 0.0541(16) Uani 1 1 d . . . . .
H33A H 0.584346 1.115195 0.556894 0.065 Uiso 1 1 calc R U . . .
H33B H 0.667819 1.119012 0.585911 0.065 Uiso 1 1 calc R U . . .
C1V C -0.2908(3) 0.4912(3) 0.3399(2) 0.0396(12) Uani 1 1 d . . . . .
C1W C 0.8048(3) 1.0101(3) 0.6709(2) 0.0408(13) Uani 1 1 d . . . . .
C1X C 0.6013(3) 0.8276(3) 0.73669(18) 0.0401(12) Uani 1 1 d . . . . .
B2 B 0.1149(3) 0.9033(3) 0.62546(17) 0.0241(10) Uani 1 1 d . . . . .
C5 C -0.0316(4) 0.2868(3) 0.3239(2) 0.0443(13) Uani 1 1 d . . . . .
H5A H 0.020463 0.291166 0.314218 0.053 Uiso 1 1 calc R U . . .
H5B H -0.031682 0.248084 0.347736 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6358(4) 1.1301(3) 0.6769(2) 0.0461(14) Uani 1 1 d . . . . .
H31A H 0.683935 1.157132 0.676272 0.055 Uiso 1 1 calc R U . . .
H31B H 0.642855 1.081240 0.664540 0.055 Uiso 1 1 calc R U . . .
C38 C -0.1148(3) 0.6804(3) 0.2547(2) 0.0396(12) Uani 1 1 d . . . . .
C13 C 0.2283(3) 1.2139(3) 0.6112(2) 0.0420(12) Uani 1 1 d . . . . .
H13A H 0.267073 1.211759 0.588606 0.050 Uiso 1 1 calc R U . . .
H13B H 0.194099 1.255143 0.602887 0.050 Uiso 1 1 calc R U . . .
C21 C 0.2006(4) 1.1882(3) 0.8606(2) 0.0486(14) Uani 1 1 d . . . . .
H21A H 0.172114 1.221678 0.838087 0.058 Uiso 1 1 calc R U . . .
H21B H 0.167092 1.173419 0.884643 0.058 Uiso 1 1 calc R U . . .
C32 C 0.5966(4) 1.2005(3) 0.6038(2) 0.0456(13) Uani 1 1 d . . . . .
H32A H 0.552800 1.226834 0.587111 0.055 Uiso 1 1 calc R U . . .
H32B H 0.637315 1.235891 0.613233 0.055 Uiso 1 1 calc R U . . .
B4 B 0.6308(3) 0.9138(3) 0.62491(17) 0.0230(9) Uani 1 1 d . . . . .
C25 C 0.4747(4) 1.1445(3) 0.8907(3) 0.0509(15) Uani 1 1 d . . . . .
H25A H 0.464030 1.108464 0.865247 0.061 Uiso 1 1 calc R U . . .
H25B H 0.480038 1.119411 0.921637 0.061 Uiso 1 1 calc R U . . .
C41 C -0.0846(4) 0.6344(3) 0.2934(2) 0.0488(15) Uani 1 1 d . . . . .
H41A H -0.097013 0.583912 0.285208 0.059 Uiso 1 1 calc R U . . .
H41B H -0.028391 0.639171 0.298532 0.059 Uiso 1 1 calc R U . . .
B3 B 0.3900(3) 0.9094(2) 0.87045(17) 0.0226(9) Uani 1 1 d . . . . .
C43 C -0.2395(3) 0.5561(3) 0.3398(2) 0.0486(15) Uani 1 1 d . . . . .
H43A H -0.242106 0.576068 0.307322 0.058 Uiso 1 1 calc R U . . .
H43B H -0.256811 0.593388 0.360932 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4106(3) 1.1980(3) 0.8887(3) 0.0482(14) Uani 1 1 d . . . . .
H24A H 0.412302 1.228456 0.860310 0.058 Uiso 1 1 calc R U . . .
H24B H 0.418955 1.229463 0.916943 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5573(4) 1.1889(3) 0.7299(2) 0.0475(14) Uani 1 1 d . . . . .
H29A H 0.577213 1.223167 0.754925 0.057 Uiso 1 1 calc R U . . .
H29B H 0.507015 1.171110 0.737199 0.057 Uiso 1 1 calc R U . . .
C2C C 0.1534(5) 0.9300(4) 0.5020(2) 0.0552(17) Uani 1 1 d . . . . .
C6 C -0.1206(4) 0.3521(4) 0.3731(2) 0.0485(14) Uani 1 1 d . . . . .
H6A H -0.163916 0.327234 0.354760 0.058 Uiso 1 1 calc R U . . .
H6B H -0.137692 0.401115 0.379936 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5078(4) 1.1163(3) 0.6362(3) 0.0500(15) Uani 1 1 d . . . . .
H27A H 0.488579 1.099757 0.665416 0.075 Uiso 1 1 calc R U . . .
H27B H 0.526030 1.075233 0.619162 0.075 Uiso 1 1 calc R U . . .
H27C H 0.466720 1.140358 0.616104 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3119(4) 1.1239(4) 0.8416(2) 0.0529(15) Uani 1 1 d . . . . .
H23A H 0.332697 1.148300 0.814839 0.064 Uiso 1 1 calc R U . . .
H23B H 0.332847 1.074736 0.844376 0.064 Uiso 1 1 calc R U . . .
B15 B -0.1169(3) 0.5960(3) 0.37165(19) 0.0321(12) Uani 1 1 d . . . . .
C3 C -0.1226(4) 0.3465(4) 0.2663(2) 0.0549(17) Uani 1 1 d . . . . .
H3A H -0.113913 0.356447 0.233109 0.066 Uiso 1 1 calc R U . . .
H3B H -0.178264 0.346852 0.268605 0.066 Uiso 1 1 calc R U . . .
C1 C 0.0065(4) 0.3978(4) 0.3687(3) 0.0584(17) Uani 1 1 d . . . . .
H1A H 0.029428 0.370423 0.396162 0.088 Uiso 1 1 calc R U . . .
H1B H -0.012726 0.443507 0.379541 0.088 Uiso 1 1 calc R U . . .
H1C H 0.045122 0.406914 0.347145 0.088 Uiso 1 1 calc R U . . .
C22 C 0.2276(4) 1.1223(5) 0.8342(3) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.208062 1.077648 0.847204 0.083 Uiso 1 1 calc R U . . .
H22B H 0.209358 1.125010 0.799937 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6128(5) 1.1271(4) 0.7269(3) 0.0615(18) Uani 1 1 d . . . . .
H28A H 0.657962 1.132787 0.750676 0.074 Uiso 1 1 calc R U . . .
H28B H 0.587821 1.080866 0.732598 0.074 Uiso 1 1 calc R U . . .
C2 C -0.0842(4) 0.3997(3) 0.2982(2) 0.0523(15) Uani 1 1 d . . . . .
H2A H -0.119815 0.438314 0.304973 0.063 Uiso 1 1 calc R U . . .
H2B H -0.040348 0.420996 0.284238 0.063 Uiso 1 1 calc R U . . .
C4 C -0.0872(4) 0.2719(4) 0.2828(2) 0.0503(15) Uani 1 1 d . . . . .
H4A H -0.127430 0.239131 0.291608 0.060 Uiso 1 1 calc R U . . .
H4B H -0.061882 0.249587 0.257030 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3262(4) 1.1198(4) 0.9293(3) 0.0602(18) Uani 1 1 d . . . . .
H19A H 0.342279 1.147516 0.958013 0.090 Uiso 1 1 calc R U . . .
H19B H 0.359338 1.077846 0.928119 0.090 Uiso 1 1 calc R U . . .
H19C H 0.273264 1.104052 0.929855 0.090 Uiso 1 1 calc R U . . .
C9 C 0.1751(5) 1.1096(4) 0.5640(3) 0.064(2) Uani 1 1 d . . . . .
H9A H 0.150891 1.142328 0.539869 0.097 Uiso 1 1 calc R U . . .
H9B H 0.143373 1.066863 0.565621 0.097 Uiso 1 1 calc R U . . .
H9C H 0.225578 1.095742 0.555709 0.097 Uiso 1 1 calc R U . . .
C14 C 0.1111(4) 1.1445(4) 0.6318(3) 0.0311(15) Uani 0.6667 1 d . . P A 2
H14A H 0.119633 1.165571 0.664009 0.037 Uiso 0.6667 1 calc R U P A 2
H14B H 0.094767 1.094206 0.635159 0.037 Uiso 0.6667 1 calc R U P A 2
C12 C 0.2649(5) 1.2204(4) 0.6603(3) 0.0627(18) Uani 1 1 d . . . . .
H12A H 0.232957 1.249265 0.679643 0.075 Uiso 1 1 calc R U . . .
H12B H 0.315580 1.243465 0.660865 0.075 Uiso 1 1 calc R U . . .
C26 C 0.5488(4) 1.1855(5) 0.8841(4) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.540528 1.215553 0.855730 0.120 Uiso 1 1 calc R U . . .
H26B H 0.589874 1.151224 0.880564 0.120 Uiso 1 1 calc R U . . .
H26C H 0.563077 1.215696 0.911954 0.120 Uiso 1 1 calc R U . . .
C11 C 0.2732(5) 1.1432(5) 0.6794(3) 0.070(2) Uani 1 1 d . . . . .
H11A H 0.327769 1.131262 0.687728 0.084 Uiso 1 1 calc R U . . .
H11B H 0.246638 1.138072 0.708177 0.084 Uiso 1 1 calc R U . . .
C34 C 0.6550(6) 1.1904(5) 0.5286(3) 0.084(3) Uani 1 1 d . . . . .
H34A H 0.663579 1.157562 0.502770 0.125 Uiso 1 1 calc R U . . .
H34B H 0.703006 1.214308 0.540034 0.125 Uiso 1 1 calc R U . . .
H34C H 0.616915 1.226295 0.516934 0.125 Uiso 1 1 calc R U . . .
C7 C -0.1008(5) 0.3134(4) 0.4191(3) 0.0646(19) Uani 1 1 d . . . . .
H7A H -0.057572 0.337654 0.437879 0.078 Uiso 1 1 calc R U . . .
H7B H -0.085122 0.263714 0.412814 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2396(5) 1.0964(4) 0.6425(3) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.211659 1.056715 0.655927 0.087 Uiso 1 1 calc R U . . .
H10B H 0.279173 1.076089 0.624222 0.087 Uiso 1 1 calc R U . . .
C8 C -0.1712(6) 0.3124(5) 0.4475(3) 0.078(2) Uani 1 1 d . . . . .
H8A H -0.214260 0.289505 0.428447 0.116 Uiso 1 1 calc R U . . .
H8B H -0.184965 0.361570 0.455017 0.116 Uiso 1 1 calc R U . . .
H8C H -0.158733 0.285457 0.477005 0.116 Uiso 1 1 calc R U . . .
C17 C 0.0468(6) 1.1862(6) 0.6023(3) 0.045(2) Uani 0.6667 1 d . . P A 2
H17A H 0.063411 1.235959 0.597476 0.054 Uiso 0.6667 1 calc R U P A 2
H17B H 0.035171 1.163397 0.570832 0.054 Uiso 0.6667 1 calc R U P A 2
C18 C -0.0253(5) 1.1863(6) 0.6285(4) 0.090(3) Uani 1 1 d . . . . .
H18D H -0.059807 1.224389 0.615690 0.135 Uiso 0.6667 1 calc R U P A 2
H18E H -0.010642 1.194694 0.662429 0.135 Uiso 0.6667 1 calc R U P A 2
H18F H -0.051098 1.139965 0.624148 0.135 Uiso 0.6667 1 calc R U P A 2
H18A H -0.000421 1.226856 0.645916 0.135 Uiso 0.3333 1 calc R U P A 1
H18B H -0.053142 1.157892 0.649973 0.135 Uiso 0.3333 1 calc R U P A 1
H18C H -0.060961 1.204167 0.602210 0.135 Uiso 0.3333 1 calc R U P A 1
F6 F -0.3635(2) 0.5057(2) 0.32406(14) 0.0549(9) Uani 1 1 d . . . . .
F5 F -0.2664(2) 0.4369(3) 0.31660(19) 0.0792(15) Uani 1 1 d . . . . .
F4 F -0.2896(3) 0.4683(3) 0.38522(16) 0.0815(15) Uani 1 1 d . . . . .
F25 F 0.3635(8) 0.8344(5) 0.6889(6) 0.042(3) Uani 0.6667 1 d . . P B 2
F23 F 0.3033(7) 0.7824(7) 0.6277(4) 0.066(3) Uani 0.6667 1 d . . P B 2
F27 F 0.2731(3) 0.7587(4) 0.6954(3) 0.0594(19) Uani 0.6667 1 d . . P B 2
F26 F 0.2717(9) 0.7980(13) 0.7199(5) 0.088(6) Uani 0.3333 1 d . . P B 1
F22 F 0.2951(12) 0.7626(14) 0.6503(11) 0.106(11) Uani 0.3333 1 d . . P B 1
F24 F 0.367(2) 0.836(2) 0.6866(16) 0.092(13) Uani 0.3333 1 d . . P B 1
C40 C -0.0740(3) 0.8528(3) 0.5686(2) 0.0375(12) Uani 1 1 d . . . . .
C16 C 0.0364(11) 1.1386(17) 0.6087(11) 0.070(7) Uani 0.3333 1 d . . P A 1
H16A H 0.052148 1.098208 0.630092 0.084 Uiso 0.3333 1 calc R U P A 1
H16B H 0.018834 1.120121 0.576597 0.084 Uiso 0.3333 1 calc R U P A 1
C15 C 0.0999(14) 1.1938(9) 0.6075(11) 0.066(7) Uani 0.3333 1 d . . P A 1
H15A H 0.100783 1.226743 0.634901 0.079 Uiso 0.3333 1 calc R U P A 1
H15B H 0.092430 1.222179 0.577919 0.079 Uiso 0.3333 1 calc R U P A 1


_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
O7 C44 1.403(5) . ?
O7 B2 1.463(6) . ?
O4 C1F 1.393(6) . ?
O4 B15 1.477(6) . ?
O10 C45 1.389(6) . ?
O10 B3 1.457(6) . ?
O9 C37 1.406(6) . ?
O9 B3 1.470(6) . ?
O14 C42 1.398(5) . ?
O14 B4 1.463(6) . ?
F19 C40 1.339(6) . ?
F44 C1A 1.350(6) . ?
O13 C1L 1.407(6) . ?
O13 B4 1.463(6) . ?
O15 C39 1.388(5) . ?
O15 B4 1.455(5) . ?
O8 C1O 1.392(6) . ?
O8 B2 1.464(6) . ?
O11 C1H 1.395(5) . ?
O11 B3 1.470(6) . ?
F47 C1D 1.346(6) . ?
F15 C1C 1.332(6) . ?
O12 C1K 1.391(6) . ?
O12 B3 1.459(6) . ?
F8 C38 1.339(6) . ?
F45 C1A 1.335(6) . ?
F11 C1G 1.344(6) . ?
O5 C1I 1.399(6) . ?
O5 B2 1.471(6) . ?
F51 C1X 1.326(7) . ?
O3 C41 1.405(7) . ?
O3 B15 1.487(7) . ?
O16 C36 1.411(5) . ?
O16 B4 1.459(6) . ?
F35 C1M 1.346(6) . ?
F29 C35 1.350(6) . ?
F48 C1D 1.338(6) . ?
O6 C1E 1.402(6) . ?
O6 B2 1.459(6) . ?
F50 C1X 1.347(6) . ?
F42 C1W 1.356(7) . ?
F46 C1D 1.343(7) . ?
F40 C1W 1.319(7) . ?
F39 C1B 1.345(6) . ?
F1 C1P 1.326(7) . ?
F43 C1A 1.343(6) . ?
F3 C1P 1.331(7) . ?
F10 C1G 1.330(7) . ?
F31 C1J 1.338(7) . ?
O1 C1N 1.411(7) . ?
O1 B15 1.455(6) . ?
F12 C1G 1.345(6) . ?
F32 C1J 1.343(7) . ?
F41 C1W 1.342(6) . ?
F30 C35 1.331(6) . ?
F33 C1J 1.346(7) . ?
F28 C35 1.334(7) . ?
O2 C43 1.386(6) . ?
O2 B15 1.441(7) . ?
F13 C1C 1.324(6) . ?
F7 C38 1.331(7) . ?
F14 C1C 1.355(7) . ?
F9 C38 1.338(7) . ?
F2 C1P 1.376(7) . ?
F20 C40 1.349(7) . ?
F16 C2C 1.325(9) . ?
F37 C1B 1.365(8) . ?
F49 C1X 1.367(7) . ?
F17 C2C 1.332(9) . ?
F36 C1M 1.346(8) . ?
F34 C1M 1.315(7) . ?
N3 C20 1.503(7) . ?
N3 C24 1.518(7) . ?
N3 C23 1.508(7) . ?
N3 C19 1.476(8) . ?
F21 C40 1.315(7) . ?
N4 C30 1.494(6) . ?
N4 C31 1.488(7) . ?
N4 C32 1.515(8) . ?
N4 C27 1.482(7) . ?
F18 C2C 1.356(7) . ?
F38 C1B 1.312(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C1D 1.494(7) . ?
N2 C13 1.499(8) . ?
N2 C9 1.467(8) . ?
N2 C14 1.476(9) . ?
N2 C10 1.566(10) . ?
N2 C15 1.72(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C35 1.482(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C1A 1.497(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C1X 1.477(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C40 1.459(7) . ?
N1 C5 1.512(7) . ?
N1 C6 1.473(8) . ?
N1 C1 1.471(9) . ?
N1 C2 1.553(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C1J 1.493(7) . ?
C1B C1K 1.475(7) . ?
C1C C1I 1.480(7) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C2C 1.493(8) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C1F C1G 1.501(7) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1H C1M 1.485(7) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1L C1W 1.490(7) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1N C1P 1.475(8) . ?
C1O H1OA 0.9900 . ?
C1O H1OB 0.9900 . ?
C1O C1S 1.473(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.529(8) . ?
C1S F25 1.324(14) . ?
C1S F23 1.423(14) . ?
C1S F27 1.293(8) . ?
C1S F26 1.474(15) . ?
C1S F22 1.14(2) . ?
C1S F24 1.37(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.501(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.513(8) . ?
C33 C34 1.539(11) . ?
C1V C43 1.513(8) . ?
C1V F6 1.337(7) . ?
C1V F5 1.308(7) . ?
C1V F4 1.353(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.465(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C28 1.521(10) . ?
C38 C41 1.448(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.472(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.544(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.506(8) . ?
C25 C26 1.543(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.521(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.499(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.477(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.458(10) . ?
C3 C4 1.575(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.543(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.541(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.441(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.553(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.541(13) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C16 1.56(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.52(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 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
C44 O7 B2 116.0(3) . . ?
C1F O4 B15 115.5(4) . . ?
C45 O10 B3 113.7(3) . . ?
C37 O9 B3 115.1(3) . . ?
C42 O14 B4 114.3(3) . . ?
C1L O13 B4 115.7(4) . . ?
C39 O15 B4 116.6(3) . . ?
C1O O8 B2 115.1(4) . . ?
C1H O11 B3 114.9(3) . . ?
C1K O12 B3 116.5(4) . . ?
C1I O5 B2 114.0(3) . . ?
C41 O3 B15 116.5(4) . . ?
C36 O16 B4 115.4(4) . . ?
C1E O6 B2 114.1(4) . . ?
C1N O1 B15 114.9(4) . . ?
C43 O2 B15 113.8(4) . . ?
C20 N3 C24 109.9(4) . . ?
C20 N3 C23 102.5(4) . . ?
C23 N3 C24 111.0(5) . . ?
C19 N3 C20 110.5(5) . . ?
C19 N3 C24 110.6(5) . . ?
C19 N3 C23 112.1(5) . . ?
C30 N4 C32 109.9(4) . . ?
C31 N4 C30 102.6(4) . . ?
C31 N4 C32 111.9(5) . . ?
C27 N4 C30 111.6(5) . . ?
C27 N4 C31 109.8(4) . . ?
C27 N4 C32 110.9(5) . . ?
O15 C39 H39A 109.9 . . ?
O15 C39 H39B 109.9 . . ?
O15 C39 C1D 108.7(4) . . ?
H39A C39 H39B 108.3 . . ?
C1D C39 H39A 109.9 . . ?
C1D C39 H39B 109.9 . . ?
C13 N2 C10 101.1(5) . . ?
C13 N2 C15 90.1(7) . . ?
C9 N2 C13 114.0(5) . . ?
C9 N2 C14 111.0(5) . . ?
C9 N2 C10 104.3(6) . . ?
C9 N2 C15 101.4(11) . . ?
C14 N2 C13 118.8(5) . . ?
C14 N2 C10 105.6(5) . . ?
C10 N2 C15 144.6(10) . . ?
O9 C37 H37A 109.9 . . ?
O9 C37 H37B 109.9 . . ?
O9 C37 C35 109.1(4) . . ?
H37A C37 H37B 108.3 . . ?
C35 C37 H37A 109.9 . . ?
C35 C37 H37B 109.9 . . ?
O14 C42 H42A 109.8 . . ?
O14 C42 H42B 109.8 . . ?
O14 C42 C1A 109.2(4) . . ?
H42A C42 H42B 108.3 . . ?
C1A C42 H42A 109.8 . . ?
C1A C42 H42B 109.8 . . ?
O16 C36 H36A 110.0 . . ?
O16 C36 H36B 110.0 . . ?
O16 C36 C1X 108.4(4) . . ?
H36A C36 H36B 108.4 . . ?
C1X C36 H36A 110.0 . . ?
C1X C36 H36B 110.0 . . ?
O7 C44 H44A 109.8 . . ?
O7 C44 H44B 109.8 . . ?
O7 C44 C40 109.4(4) . . ?
H44A C44 H44B 108.3 . . ?
C40 C44 H44A 109.8 . . ?
C40 C44 H44B 109.8 . . ?
C5 N1 C2 102.2(5) . . ?
C6 N1 C5 115.8(5) . . ?
C6 N1 C2 108.5(5) . . ?
C1 N1 C5 113.0(5) . . ?
C1 N1 C6 110.3(5) . . ?
C1 N1 C2 106.3(6) . . ?
O10 C45 H45A 109.8 . . ?
O10 C45 H45B 109.8 . . ?
O10 C45 C1J 109.6(4) . . ?
H45A C45 H45B 108.2 . . ?
C1J C45 H45A 109.8 . . ?
C1J C45 H45B 109.8 . . ?
F29 C35 C37 110.9(4) . . ?
F30 C35 F29 105.8(4) . . ?
F30 C35 F28 105.9(5) . . ?
F30 C35 C37 114.1(5) . . ?
F28 C35 F29 106.4(4) . . ?
F28 C35 C37 113.1(4) . . ?
F44 C1A C42 113.1(4) . . ?
F45 C1A F44 106.0(4) . . ?
F45 C1A F43 107.1(4) . . ?
F45 C1A C42 113.3(4) . . ?
F43 C1A F44 106.1(4) . . ?
F43 C1A C42 110.7(4) . . ?
F39 C1B F37 105.5(5) . . ?
F39 C1B C1K 113.0(5) . . ?
F37 C1B C1K 110.7(5) . . ?
F38 C1B F39 107.8(5) . . ?
F38 C1B F37 103.8(6) . . ?
F38 C1B C1K 115.3(5) . . ?
F15 C1C F14 105.8(5) . . ?
F15 C1C C1I 112.2(4) . . ?
F13 C1C F15 106.8(4) . . ?
F13 C1C F14 105.9(5) . . ?
F13 C1C C1I 114.4(5) . . ?
F14 C1C C1I 111.1(4) . . ?
F47 C1D C39 112.2(4) . . ?
F48 C1D F47 105.8(4) . . ?
F48 C1D F46 106.2(4) . . ?
F48 C1D C39 113.0(4) . . ?
F46 C1D F47 106.9(4) . . ?
F46 C1D C39 112.2(4) . . ?
O6 C1E H1EA 109.7 . . ?
O6 C1E H1EB 109.7 . . ?
O6 C1E C2C 109.7(4) . . ?
H1EA C1E H1EB 108.2 . . ?
C2C C1E H1EA 109.7 . . ?
C2C C1E H1EB 109.7 . . ?
O4 C1F H1FA 110.2 . . ?
O4 C1F H1FB 110.2 . . ?
O4 C1F C1G 107.4(4) . . ?
H1FA C1F H1FB 108.5 . . ?
C1G C1F H1FA 110.2 . . ?
C1G C1F H1FB 110.2 . . ?
F11 C1G F12 106.2(4) . . ?
F11 C1G C1F 112.5(4) . . ?
F10 C1G F11 106.4(5) . . ?
F10 C1G F12 108.0(5) . . ?
F10 C1G C1F 113.6(4) . . ?
F12 C1G C1F 109.9(5) . . ?
O11 C1H H1HA 110.0 . . ?
O11 C1H H1HB 110.0 . . ?
O11 C1H C1M 108.5(4) . . ?
H1HA C1H H1HB 108.4 . . ?
C1M C1H H1HA 110.0 . . ?
C1M C1H H1HB 110.0 . . ?
O5 C1I C1C 109.9(4) . . ?
O5 C1I H1IA 109.7 . . ?
O5 C1I H1IB 109.7 . . ?
C1C C1I H1IA 109.7 . . ?
C1C C1I H1IB 109.7 . . ?
H1IA C1I H1IB 108.2 . . ?
F31 C1J F32 107.1(5) . . ?
F31 C1J F33 106.3(5) . . ?
F31 C1J C45 113.2(5) . . ?
F32 C1J F33 106.5(5) . . ?
F32 C1J C45 110.8(5) . . ?
F33 C1J C45 112.4(5) . . ?
O12 C1K C1B 109.0(4) . . ?
O12 C1K H1KA 109.9 . . ?
O12 C1K H1KB 109.9 . . ?
C1B C1K H1KA 109.9 . . ?
C1B C1K H1KB 109.9 . . ?
H1KA C1K H1KB 108.3 . . ?
O13 C1L H1LA 109.8 . . ?
O13 C1L H1LB 109.8 . . ?
O13 C1L C1W 109.2(4) . . ?
H1LA C1L H1LB 108.3 . . ?
C1W C1L H1LA 109.8 . . ?
C1W C1L H1LB 109.8 . . ?
F35 C1M C1H 111.9(5) . . ?
F36 C1M F35 106.9(5) . . ?
F36 C1M C1H 112.3(5) . . ?
F34 C1M F35 107.4(4) . . ?
F34 C1M F36 103.1(6) . . ?
F34 C1M C1H 114.5(5) . . ?
O1 C1N H1NA 109.8 . . ?
O1 C1N H1NB 109.8 . . ?
O1 C1N C1P 109.4(4) . . ?
H1NA C1N H1NB 108.3 . . ?
C1P C1N H1NA 109.8 . . ?
C1P C1N H1NB 109.8 . . ?
O8 C1O H1OA 109.7 . . ?
O8 C1O H1OB 109.7 . . ?
O8 C1O C1S 109.9(4) . . ?
H1OA C1O H1OB 108.2 . . ?
C1S C1O H1OA 109.7 . . ?
C1S C1O H1OB 109.7 . . ?
F1 C1P F3 106.3(5) . . ?
F1 C1P F2 106.7(5) . . ?
F1 C1P C1N 114.7(6) . . ?
F3 C1P F2 104.5(5) . . ?
F3 C1P C1N 112.8(5) . . ?
F2 C1P C1N 111.1(5) . . ?
N4 C30 H30A 110.8 . . ?
N4 C30 H30B 110.8 . . ?
N4 C30 C29 104.8(4) . . ?
H30A C30 H30B 108.9 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
C1O C1S F26 95.1(9) . . ?
F25 C1S C1O 112.8(6) . . ?
F25 C1S F23 103.7(9) . . ?
F23 C1S C1O 107.1(7) . . ?
F27 C1S C1O 119.4(6) . . ?
F27 C1S F25 110.8(8) . . ?
F27 C1S F23 101.0(8) . . ?
F22 C1S C1O 126.6(15) . . ?
F22 C1S F26 110.9(19) . . ?
F22 C1S F24 110(2) . . ?
F24 C1S C1O 112.2(17) . . ?
F24 C1S F26 97(2) . . ?
N3 C20 H20A 110.6 . . ?
N3 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 N3 105.6(4) . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H33A C33 H33B 108.4 . . ?
C32 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C32 C33 C34 108.5(6) . . ?
C34 C33 H33A 110.0 . . ?
C34 C33 H33B 110.0 . . ?
F6 C1V C43 112.8(5) . . ?
F6 C1V F4 107.2(5) . . ?
F5 C1V C43 113.0(5) . . ?
F5 C1V F6 110.1(5) . . ?
F5 C1V F4 105.3(5) . . ?
F4 C1V C43 108.0(5) . . ?
F42 C1W C1L 112.1(5) . . ?
F40 C1W F42 105.6(5) . . ?
F40 C1W F41 107.1(5) . . ?
F40 C1W C1L 114.9(5) . . ?
F41 C1W F42 105.5(5) . . ?
F41 C1W C1L 111.2(4) . . ?
F51 C1X F50 107.2(4) . . ?
F51 C1X F49 105.2(5) . . ?
F51 C1X C36 115.4(5) . . ?
F50 C1X F49 105.2(5) . . ?
F50 C1X C36 112.6(5) . . ?
F49 C1X C36 110.4(4) . . ?
O7 B2 O8 102.8(3) . . ?
O7 B2 O5 112.3(4) . . ?
O8 B2 O5 112.5(4) . . ?
O6 B2 O7 113.0(4) . . ?
O6 B2 O8 112.9(4) . . ?
O6 B2 O5 103.6(3) . . ?
N1 C5 H5A 110.7 . . ?
N1 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C4 C5 N1 105.2(5) . . ?
C4 C5 H5A 110.7 . . ?
C4 C5 H5B 110.7 . . ?
N4 C31 H31A 110.7 . . ?
N4 C31 H31B 110.7 . . ?
N4 C31 C28 105.2(5) . . ?
H31A C31 H31B 108.8 . . ?
C28 C31 H31A 110.7 . . ?
C28 C31 H31B 110.7 . . ?
F8 C38 C41 112.9(5) . . ?
F7 C38 F8 105.6(5) . . ?
F7 C38 F9 103.4(5) . . ?
F7 C38 C41 114.3(5) . . ?
F9 C38 F8 105.2(5) . . ?
F9 C38 C41 114.4(5) . . ?
N2 C13 H13A 110.7 . . ?
N2 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C12 C13 N2 105.1(5) . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C20 C21 H21A 110.7 . . ?
C20 C21 H21B 110.7 . . ?
C20 C21 C22 105.3(5) . . ?
H21A C21 H21B 108.8 . . ?
C22 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
N4 C32 H32A 108.6 . . ?
N4 C32 H32B 108.6 . . ?
C33 C32 N4 114.8(5) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
O14 B4 O13 103.3(3) . . ?
O15 B4 O14 113.5(4) . . ?
O15 B4 O13 112.6(4) . . ?
O15 B4 O16 101.9(3) . . ?
O16 B4 O14 113.1(4) . . ?
O16 B4 O13 112.8(4) . . ?
H25A C25 H25B 108.4 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
C24 C25 C26 107.9(6) . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O3 C41 C38 110.3(5) . . ?
O3 C41 H41A 109.6 . . ?
O3 C41 H41B 109.6 . . ?
C38 C41 H41A 109.6 . . ?
C38 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
O10 B3 O9 103.8(3) . . ?
O10 B3 O11 113.0(4) . . ?
O10 B3 O12 113.5(4) . . ?
O11 B3 O9 112.6(4) . . ?
O12 B3 O9 111.7(4) . . ?
O12 B3 O11 102.6(3) . . ?
O2 C43 C1V 109.6(5) . . ?
O2 C43 H43A 109.8 . . ?
O2 C43 H43B 109.8 . . ?
C1V C43 H43A 109.8 . . ?
C1V C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
N3 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
C25 C24 N3 114.2(5) . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C28 C29 C30 105.3(5) . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
F16 C2C F17 106.3(6) . . ?
F16 C2C F18 106.1(6) . . ?
F16 C2C C1E 113.6(6) . . ?
F17 C2C F18 106.9(6) . . ?
F17 C2C C1E 112.9(6) . . ?
F18 C2C C1E 110.6(5) . . ?
N1 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
N1 C6 C7 113.7(6) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C23 H23A 110.6 . . ?
N3 C23 H23B 110.6 . . ?
H23A C23 H23B 108.8 . . ?
C22 C23 N3 105.5(5) . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
O4 B15 O3 102.9(4) . . ?
O1 B15 O4 112.8(4) . . ?
O1 B15 O3 112.1(5) . . ?
O2 B15 O4 114.0(5) . . ?
O2 B15 O3 112.2(4) . . ?
O2 B15 O1 103.2(4) . . ?
H3A C3 H3B 108.7 . . ?
C2 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
C2 C3 C4 106.2(5) . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
C23 C22 C21 106.0(5) . . ?
C23 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C31 C28 C29 105.3(5) . . ?
C31 C28 H28A 110.7 . . ?
C31 C28 H28B 110.7 . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
N1 C2 H2A 110.9 . . ?
N1 C2 H2B 110.9 . . ?
C3 C2 N1 104.1(5) . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
H2A C2 H2B 109.0 . . ?
C5 C4 C3 106.0(5) . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
N2 C14 C17 112.7(7) . . ?
H14A C14 H14B 107.8 . . ?
C17 C14 H14A 109.1 . . ?
C17 C14 H14B 109.1 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C13 C12 C11 105.7(6) . . ?
H12A C12 H12B 108.7 . . ?
C11 C12 H12A 110.6 . . ?
C11 C12 H12B 110.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C10 C11 C12 107.2(6) . . ?
C10 C11 H11A 110.3 . . ?
C10 C11 H11B 110.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C6 C7 C8 109.6(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
N2 C10 H10A 110.9 . . ?
N2 C10 H10B 110.9 . . ?
C11 C10 N2 104.5(6) . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C17 H17A 109.8 . . ?
C14 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C14 109.5(8) . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
F19 C40 F20 106.0(4) . . ?
F19 C40 C44 112.9(4) . . ?
F20 C40 C44 110.7(5) . . ?
F21 C40 F19 107.3(5) . . ?
F21 C40 F20 104.1(6) . . ?
F21 C40 C44 115.1(5) . . ?
C18 C16 H16A 111.9 . . ?
C18 C16 H16B 111.9 . . ?
H16A C16 H16B 109.6 . . ?
C15 C16 C18 99.5(19) . . ?
C15 C16 H16A 111.9 . . ?
C15 C16 H16B 111.9 . . ?
N2 C15 H15A 110.6 . . ?
N2 C15 H15B 110.6 . . ?
C16 C15 N2 105.8(14) . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C44 C40 F19 176.1(4) . . . . ?
O7 C44 C40 F20 -65.3(6) . . . . ?
O7 C44 C40 F21 52.4(7) . . . . ?
O4 C1F C1G F11 59.2(6) . . . . ?
O4 C1F C1G F10 -61.7(5) . . . . ?
O4 C1F C1G F12 177.2(4) . . . . ?
O10 C45 C1J F31 63.2(6) . . . . ?
O10 C45 C1J F32 -176.4(5) . . . . ?
O10 C45 C1J F33 -57.4(6) . . . . ?
O9 C37 C35 F29 177.1(4) . . . . ?
O9 C37 C35 F30 57.7(6) . . . . ?
O9 C37 C35 F28 -63.4(6) . . . . ?
O14 C42 C1A F44 -62.4(5) . . . . ?
O14 C42 C1A F45 58.3(6) . . . . ?
O14 C42 C1A F43 178.7(4) . . . . ?
O13 C1L C1W F42 60.6(6) . . . . ?
O13 C1L C1W F40 -59.9(7) . . . . ?
O13 C1L C1W F41 178.4(5) . . . . ?
O15 C39 C1D F47 -176.1(4) . . . . ?
O15 C39 C1D F48 -56.6(6) . . . . ?
O15 C39 C1D F46 63.5(5) . . . . ?
O8 C1O C1S F25 -179.3(9) . . . . ?
O8 C1O C1S F23 67.3(8) . . . . ?
O8 C1O C1S F27 -46.5(9) . . . . ?
O8 C1O C1S F26 -83.2(10) . . . . ?
O8 C1O C1S F22 38(2) . . . . ?
O8 C1O C1S F24 177(2) . . . . ?
O11 C1H C1M F35 -178.2(4) . . . . ?
O11 C1H C1M F36 61.5(6) . . . . ?
O11 C1H C1M F34 -55.7(7) . . . . ?
F15 C1C C1I O5 -179.2(4) . . . . ?
F8 C38 C41 O3 179.2(5) . . . . ?
O16 C36 C1X F51 52.1(6) . . . . ?
O16 C36 C1X F50 175.7(4) . . . . ?
O16 C36 C1X F49 -67.0(6) . . . . ?
O6 C1E C2C F16 64.0(7) . . . . ?
O6 C1E C2C F17 -57.1(7) . . . . ?
O6 C1E C2C F18 -176.8(6) . . . . ?
F39 C1B C1K O12 175.7(5) . . . . ?
O1 C1N C1P F1 61.4(6) . . . . ?
O1 C1N C1P F3 -60.6(7) . . . . ?
O1 C1N C1P F2 -177.6(5) . . . . ?
F13 C1C C1I O5 58.9(6) . . . . ?
F7 C38 C41 O3 58.5(7) . . . . ?
F14 C1C C1I O5 -61.0(6) . . . . ?
F9 C38 C41 O3 -60.5(7) . . . . ?
F37 C1B C1K O12 -66.2(6) . . . . ?
N3 C20 C21 C22 -21.4(7) . . . . ?
N3 C23 C22 C21 25.3(8) . . . . ?
N4 C30 C29 C28 23.9(7) . . . . ?
N4 C31 C28 C29 -24.7(7) . . . . ?
F38 C1B C1K O12 51.2(8) . . . . ?
C39 O15 B4 O14 58.3(5) . . . . ?
C39 O15 B4 O13 -58.6(5) . . . . ?
C39 O15 B4 O16 -179.7(4) . . . . ?
N2 C13 C12 C11 26.5(8) . . . . ?
N2 C14 C17 C18 -176.7(7) . . . . ?
C37 O9 B3 O10 175.8(4) . . . . ?
C37 O9 B3 O11 -61.7(5) . . . . ?
C37 O9 B3 O12 53.1(5) . . . . ?
C42 O14 B4 O13 -178.3(4) . . . . ?
C42 O14 B4 O15 59.4(5) . . . . ?
C42 O14 B4 O16 -56.1(5) . . . . ?
C36 O16 B4 O14 -61.1(5) . . . . ?
C36 O16 B4 O13 55.7(5) . . . . ?
C36 O16 B4 O15 176.7(4) . . . . ?
C44 O7 B2 O8 179.7(4) . . . . ?
C44 O7 B2 O5 58.5(5) . . . . ?
C44 O7 B2 O6 -58.2(5) . . . . ?
N1 C5 C4 C3 23.5(7) . . . . ?
N1 C6 C7 C8 179.2(6) . . . . ?
C45 O10 B3 O9 179.4(4) . . . . ?
C45 O10 B3 O11 57.1(5) . . . . ?
C45 O10 B3 O12 -59.2(5) . . . . ?
C1E O6 B2 O7 -59.1(5) . . . . ?
C1E O6 B2 O8 57.1(5) . . . . ?
C1E O6 B2 O5 179.1(4) . . . . ?
C1F O4 B15 O3 178.8(4) . . . . ?
C1F O4 B15 O1 -60.3(6) . . . . ?
C1F O4 B15 O2 57.0(5) . . . . ?
C1H O11 B3 O10 57.6(5) . . . . ?
C1H O11 B3 O9 -59.6(5) . . . . ?
C1H O11 B3 O12 -179.8(4) . . . . ?
C1I O5 B2 O7 55.0(5) . . . . ?
C1I O5 B2 O8 -60.4(5) . . . . ?
C1I O5 B2 O6 177.3(4) . . . . ?
C1K O12 B3 O10 -58.8(5) . . . . ?
C1K O12 B3 O9 58.2(5) . . . . ?
C1K O12 B3 O11 179.0(4) . . . . ?
C1L O13 B4 O14 -177.8(4) . . . . ?
C1L O13 B4 O15 -54.9(5) . . . . ?
C1L O13 B4 O16 59.7(5) . . . . ?
C1N O1 B15 O4 -57.0(6) . . . . ?
C1N O1 B15 O3 58.6(6) . . . . ?
C1N O1 B15 O2 179.5(4) . . . . ?
C1O O8 B2 O7 -176.6(4) . . . . ?
C1O O8 B2 O5 -55.6(6) . . . . ?
C1O O8 B2 O6 61.2(5) . . . . ?
C30 N4 C31 C28 39.7(6) . . . . ?
C30 N4 C32 C33 175.0(5) . . . . ?
C30 C29 C28 C31 0.4(7) . . . . ?
C20 N3 C24 C25 -178.4(5) . . . . ?
C20 N3 C23 C22 -38.4(7) . . . . ?
C20 C21 C22 C23 -2.4(9) . . . . ?
B2 O7 C44 C40 159.0(4) . . . . ?
B2 O8 C1O C1S -166.1(5) . . . . ?
B2 O5 C1I C1C 160.2(4) . . . . ?
B2 O6 C1E C2C 159.4(5) . . . . ?
C5 N1 C6 C7 67.4(7) . . . . ?
C5 N1 C2 C3 39.0(6) . . . . ?
C31 N4 C30 C29 -39.2(6) . . . . ?
C31 N4 C32 C33 61.7(7) . . . . ?
C13 N2 C14 C17 71.8(8) . . . . ?
C13 N2 C10 C11 37.8(8) . . . . ?
C13 N2 C15 C16 -177.0(19) . . . . ?
C13 C12 C11 C10 -2.0(10) . . . . ?
C32 N4 C30 C29 -158.4(5) . . . . ?
C32 N4 C31 C28 157.4(5) . . . . ?
B4 O14 C42 C1A -155.6(4) . . . . ?
B4 O13 C1L C1W -153.7(5) . . . . ?
B4 O15 C39 C1D -155.1(4) . . . . ?
B4 O16 C36 C1X 154.0(4) . . . . ?
C41 O3 B15 O4 172.6(5) . . . . ?
C41 O3 B15 O1 51.2(6) . . . . ?
C41 O3 B15 O2 -64.4(6) . . . . ?
B3 O10 C45 C1J 160.8(4) . . . . ?
B3 O9 C37 C35 155.0(4) . . . . ?
B3 O11 C1H C1M -163.0(4) . . . . ?
B3 O12 C1K C1B 160.3(4) . . . . ?
C43 O2 B15 O4 60.7(6) . . . . ?
C43 O2 B15 O3 -55.7(6) . . . . ?
C43 O2 B15 O1 -176.6(5) . . . . ?
C24 N3 C20 C21 154.7(5) . . . . ?
C24 N3 C23 C22 -155.6(6) . . . . ?
C6 N1 C5 C4 79.3(6) . . . . ?
C6 N1 C2 C3 -83.8(6) . . . . ?
C27 N4 C30 C29 78.2(6) . . . . ?
C27 N4 C31 C28 -79.1(6) . . . . ?
C27 N4 C32 C33 -61.2(7) . . . . ?
C23 N3 C20 C21 36.6(6) . . . . ?
C23 N3 C24 C25 -65.7(7) . . . . ?
B15 O4 C1F C1G 152.5(4) . . . . ?
B15 O3 C41 C38 156.1(5) . . . . ?
B15 O1 C1N C1P 161.2(5) . . . . ?
B15 O2 C43 C1V -160.2(5) . . . . ?
C1 N1 C5 C4 -152.1(6) . . . . ?
C1 N1 C6 C7 -62.4(7) . . . . ?
C1 N1 C2 C3 157.6(5) . . . . ?
C2 N1 C5 C4 -38.4(6) . . . . ?
C2 N1 C6 C7 -178.4(6) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C4 C3 C2 N1 -24.7(7) . . . . ?
C19 N3 C20 C21 -83.0(6) . . . . ?
C19 N3 C24 C25 59.4(7) . . . . ?
C19 N3 C23 C22 80.1(7) . . . . ?
C9 N2 C13 C12 -150.4(6) . . . . ?
C9 N2 C14 C17 -63.3(8) . . . . ?
C9 N2 C10 C11 156.3(7) . . . . ?
C9 N2 C15 C16 68(2) . . . . ?
C14 N2 C13 C12 75.8(7) . . . . ?
C14 N2 C10 C11 -86.6(7) . . . . ?
C12 C11 C10 N2 -22.1(9) . . . . ?
C26 C25 C24 N3 171.1(6) . . . . ?
C34 C33 C32 N4 -175.3(6) . . . . ?
C10 N2 C13 C12 -39.1(7) . . . . ?
C10 N2 C14 C17 -175.7(7) . . . . ?
C10 N2 C15 C16 -67(3) . . . . ?
C18 C16 C15 N2 155.8(17) . . . . ?
F6 C1V C43 O2 -178.3(5) . . . . ?
F5 C1V C43 O2 -52.6(7) . . . . ?
F4 C1V C43 O2 63.4(7) . . . . ?
C15 N2 C13 C12 107.1(11) . . . . ?
C15 N2 C10 C11 -68.4(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
