# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mo_d8v1234_0ma
_database_code_depnum_ccdc_archive 'CCDC 1557677'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_mo_d8v1234_0ma      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00723 Ang.
RESPONSE: The resolution is somewhat limited.
;
# Added during the CSD deposition process: Wednesday 21 June 2017 06:30 PM
# end Validation Reply Form

_audit_creation_date             2016-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'4,8-dimethyl-4,8-diaza-12-oxatriangulenium hexafluorophosphate'
_chemical_formula_moiety         'F6 P, C21 H15 N2 O'
_chemical_formula_sum            'C21 H15 F6 N2 O P'
_chemical_formula_weight         456.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   6.861(3)
_cell_length_b                   10.695(4)
_cell_length_c                   23.818(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.101(14)
_cell_angle_gamma                90.00
_cell_volume                     1737.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      3.44
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.7661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method CH3CN/2-propanol
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1546
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.44
_diffrn_ambient_temperature      123
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                944
_reflns_number_total             1546
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.228
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2350
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C0AA(H0AA), C21(H21)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
P1 P 1.0000 0.5000 0.5000 0.0187(6) Uani 1 2 d . . 2 S T P
F8 F 0.9739(5) 0.5064(3) 0.43201(12) 0.0293(9) Uani 1 1 d . . 1 . . .
F9 F 0.8337(5) 0.6042(3) 0.50169(13) 0.0321(10) Uani 1 1 d . . 1 . . .
F11 F 0.8375(5) 0.3927(3) 0.49832(14) 0.0337(10) Uani 1 1 d . . 1 . . .
O13 O 0.5000 0.2488(5) 0.2500 0.0237(13) Uani 1 2 d . . 2 S T P
N3 N 0.5297(6) 0.6396(4) 0.14933(18) 0.0195(11) Uani 1 1 d . . 1 . . .
C2 C 0.5000 0.6433(7) 0.2500 0.0182(17) Uani 1 2 d . . 2 S T P
C3 C 0.5000 0.5114(7) 0.2500 0.0138(16) Uani 1 2 d . . 2 S T P
C5 C 0.4835(8) 0.4449(5) 0.3005(2) 0.0194(12) Uani 1 1 d . . 1 . . .
C8 C 0.5000 0.8999(8) 0.2500 0.0220(19) Uani 1 2 d . . 2 S T P
H8 H 0.5000 0.9869 0.2500 0.026 Uiso 1 2 calc . . 2 RS T P
C11 C 0.4881(8) 0.3126(5) 0.3004(2) 0.0193(13) Uani 1 1 d . . 1 . . .
C15 C 0.4701(7) 0.5091(5) 0.3515(2) 0.0179(12) Uani 1 1 d . . 1 . . .
C1 C 0.5150(8) 0.7083(5) 0.1990(2) 0.0166(12) Uani 1 1 d . . 1 . . .
C10 C 0.4580(8) 0.3109(6) 0.3972(2) 0.0251(15) Uani 1 1 d . . 1 . . .
H10 H 0.4475 0.2657 0.4301 0.030 Uiso 1 1 calc . . 1 R . .
C12 C 0.5156(7) 0.8382(5) 0.1997(2) 0.0218(13) Uani 1 1 d . . 1 . . .
H12 H 0.5265 0.8830 0.1668 0.026 Uiso 1 1 calc . . 1 R . .
C0AA C 0.4579(8) 0.4398(6) 0.4005(2) 0.0242(13) Uani 1 1 d . . 1 . . .
H0AA H 0.4499 0.4797 0.4349 0.029 Uiso 1 1 calc . . 1 R . .
C21 C 0.4729(8) 0.2443(6) 0.3474(2) 0.0246(14) Uani 1 1 d . . 1 . . .
H21 H 0.4723 0.1574 0.3466 0.029 Uiso 1 1 calc . . 1 R . .
C26 C 0.5360(9) 0.7055(6) 0.0946(2) 0.0295(16) Uani 1 1 d . . 1 . . .
H26A H 0.6483 0.6779 0.0772 0.044 Uiso 1 1 calc . . 1 GR . .
H26B H 0.5448 0.7940 0.1011 0.044 Uiso 1 1 calc . . 1 GR . .
H26C H 0.4190 0.6871 0.0702 0.044 Uiso 1 1 calc . . 1 GR . .


_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 F8 1.612(3) 5_766 ?
P1 F8 1.612(3) . ?
P1 F9 1.598(3) 5_766 ?
P1 F9 1.598(3) . ?
P1 F11 1.597(3) . ?
P1 F11 1.597(3) 5_766 ?
O13 C11 1.391(6) 2_655 ?
O13 C11 1.392(6) . ?
N3 C15 1.396(7) 2_655 ?
N3 C1 1.405(7) . ?
N3 C26 1.487(7) . ?
C2 C3 1.411(10) . ?
C2 C1 1.413(6) 2_655 ?
C2 C1 1.413(6) . ?
C3 C5 1.411(7) 2_655 ?
C3 C5 1.411(7) . ?
C5 C11 1.415(8) . ?
C5 C15 1.408(8) . ?
C8 H8 0.9300 . ?
C8 C12 1.381(7) . ?
C8 C12 1.381(7) 2_655 ?
C11 C21 1.349(8) . ?
C15 N3 1.396(7) 2_655 ?
C15 C0AA 1.392(8) . ?
C1 C12 1.389(8) . ?
C10 H10 0.9300 . ?
C10 C0AA 1.380(9) . ?
C10 C21 1.397(8) . ?
C12 H12 0.9300 . ?
C0AA H0AA 0.9300 . ?
C21 H21 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
F8 P1 F8 180.00(2) . 5_766 ?
F9 P1 F8 90.42(17) 5_766 . ?
F9 P1 F8 89.58(17) 5_766 5_766 ?
F9 P1 F8 90.42(17) . 5_766 ?
F9 P1 F8 89.58(17) . . ?
F9 P1 F9 180.0(3) 5_766 . ?
F11 P1 F8 90.13(17) 5_766 5_766 ?
F11 P1 F8 89.87(17) 5_766 . ?
F11 P1 F8 89.86(17) . 5_766 ?
F11 P1 F8 90.14(17) . . ?
F11 P1 F9 90.18(18) 5_766 5_766 ?
F11 P1 F9 90.18(18) . . ?
F11 P1 F9 89.82(18) 5_766 . ?
F11 P1 F9 89.82(18) . 5_766 ?
F11 P1 F11 180.0 5_766 . ?
C11 O13 C11 121.2(6) 2_655 . ?
C15 N3 C1 122.4(4) 2_655 . ?
C15 N3 C26 117.5(5) 2_655 . ?
C1 N3 C26 120.1(5) . . ?
C3 C2 C1 119.5(4) . 2_655 ?
C3 C2 C1 119.5(4) . . ?
C1 C2 C1 121.1(7) . 2_655 ?
C2 C3 C5 120.3(4) . . ?
C2 C3 C5 120.3(4) . 2_655 ?
C5 C3 C5 119.5(8) 2_655 . ?
C3 C5 C11 120.0(6) . . ?
C15 C5 C3 120.6(6) . . ?
C15 C5 C11 119.4(5) . . ?
C12 C8 H8 118.6 . . ?
C12 C8 H8 118.6 2_655 . ?
C12 C8 C12 122.9(8) . 2_655 ?
O13 C11 C5 119.6(5) . . ?
C21 C11 O13 117.8(5) . . ?
C21 C11 C5 122.5(5) . . ?
N3 C15 C5 118.3(5) 2_655 . ?
C0AA C15 N3 123.0(5) . 2_655 ?
C0AA C15 C5 118.7(6) . . ?
N3 C1 C2 119.0(5) . . ?
C12 C1 N3 122.3(5) . . ?
C12 C1 C2 118.7(5) . . ?
C0AA C10 H10 118.1 . . ?
C0AA C10 C21 123.9(5) . . ?
C21 C10 H10 118.1 . . ?
C8 C12 C1 119.3(5) . . ?
C8 C12 H12 120.4 . . ?
C1 C12 H12 120.4 . . ?
C15 C0AA H0AA 120.5 . . ?
C10 C0AA C15 118.9(5) . . ?
C10 C0AA H0AA 120.5 . . ?
C11 C21 C10 116.6(6) . . ?
C11 C21 H21 121.7 . . ?
C10 C21 H21 121.7 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O13 C11 C21 C10 -179.0(4) . . . . ?
N3 C15 C0AA C10 179.8(5) 2_655 . . . ?
N3 C1 C12 C8 179.8(4) . . . . ?
C2 C3 C5 C11 -178.6(4) . . . . ?
C2 C3 C5 C15 -1.0(5) . . . . ?
C2 C1 C12 C8 -0.5(7) . . . . ?
C3 C2 C1 N3 -0.0(5) . . . . ?
C3 C2 C1 C12 -179.7(4) . . . . ?
C3 C5 C11 O13 -2.9(8) . . . . ?
C3 C5 C11 C21 -180.0(4) . . . . ?
C3 C5 C15 N3 1.0(7) . . . 2_655 ?
C3 C5 C15 C0AA -178.7(4) . . . . ?
C5 C3 C5 C11 1.4(4) 2_655 . . . ?
C5 C3 C5 C15 179.0(5) 2_655 . . . ?
C5 C11 C21 C10 -1.9(8) . . . . ?
C5 C15 C0AA C10 -0.5(8) . . . . ?
C11 O13 C11 C5 1.4(4) 2_655 . . . ?
C11 O13 C11 C21 178.7(6) 2_655 . . . ?
C11 C5 C15 N3 178.6(5) . . . 2_655 ?
C11 C5 C15 C0AA -1.2(7) . . . . ?
C15 N3 C1 C2 0.0(7) 2_655 . . . ?
C15 N3 C1 C12 179.7(5) 2_655 . . . ?
C15 C5 C11 O13 179.6(4) . . . . ?
C15 C5 C11 C21 2.5(9) . . . . ?
C1 C2 C3 C5 0.5(3) . . . 2_655 ?
C1 C2 C3 C5 -179.5(3) 2_655 . . 2_655 ?
C1 C2 C3 C5 -179.5(3) . . . . ?
C1 C2 C3 C5 0.5(3) 2_655 . . . ?
C1 C2 C1 N3 180.0(5) 2_655 . . . ?
C1 C2 C1 C12 0.3(4) 2_655 . . . ?
C12 C8 C12 C1 0.3(4) 2_655 . . . ?
C0AA C10 C21 C11 0.1(9) . . . . ?
C21 C10 C0AA C15 1.1(9) . . . . ?
C26 N3 C1 C2 177.1(4) . . . . ?
C26 N3 C1 C12 -3.2(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'on kapton loop'
_olex2_submission_original_sample_id D8V1234
_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_mo_d8v960_0mcopy
_database_code_depnum_ccdc_archive 'CCDC 1557680'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_audit_creation_date             2016-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'12,12-dimethylbenzo[8,1]isochromeno[3,4,5,6-klmn]xanthenium hexafluorophosphate'
_chemical_formula_moiety         'F6 P, C22 H15 O2'
_chemical_formula_sum            'C22 H15 F6 O2 P'
_chemical_formula_weight         456.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.4805(5)
_cell_length_b                   8.5013(4)
_cell_length_c                   14.7698(8)
_cell_angle_alpha                74.017(2)
_cell_angle_beta                 89.013(2)
_cell_angle_gamma                64.503(2)
_cell_volume                     917.65(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.68
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014) was used for absorption correction. wR2(int) was 0.1279 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.9297. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'recrystallized from ethanol/acetonitrile'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23324
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.68
_diffrn_ambient_temperature      123
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3775
_reflns_number_total             5562
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0497P)²+0.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
P1 P -0.18642(5) 1.42708(5) 0.69432(3) 0.01790(10) Uani 1 1 d . . .
F1 F -0.04694(12) 1.21854(13) 0.70939(8) 0.0334(2) Uani 1 1 d . . .
F2 F -0.32082(12) 1.40322(14) 0.63067(7) 0.0282(2) Uani 1 1 d . . .
F3 F -0.10293(12) 1.48979(14) 0.60147(7) 0.0299(2) Uani 1 1 d . . .
F4 F -0.32519(12) 1.63548(12) 0.67991(6) 0.0264(2) Uani 1 1 d . . .
F5 F -0.27141(12) 1.36381(14) 0.78710(7) 0.0303(2) Uani 1 1 d . . .
F6 F -0.05187(13) 1.45042(14) 0.75821(7) 0.0307(2) Uani 1 1 d . . .
O1 O 0.76723(13) 0.96061(14) 0.55442(7) 0.0191(2) Uani 1 1 d . . .
O2 O 0.56451(13) 1.06062(15) 0.84826(7) 0.0206(2) Uani 1 1 d . . .
C1 C 1.3323(2) 0.7704(3) 0.84668(14) 0.0285(4) Uani 1 1 d . . .
C2 C 1.20544(19) 0.6847(2) 0.84169(11) 0.0197(3) Uani 1 1 d . . .
C3 C 1.15566(19) 0.7154(2) 0.73707(11) 0.0175(3) Uani 1 1 d . . .
C4 C 0.97950(18) 0.82339(19) 0.69431(10) 0.0159(3) Uani 1 1 d . . .
C5 C 0.93596(19) 0.8518(2) 0.59786(10) 0.0174(3) Uani 1 1 d . . .
C6 C 0.63615(19) 1.0424(2) 0.60425(10) 0.0173(3) Uani 1 1 d . . .
C7 C 0.4689(2) 1.1573(2) 0.55778(11) 0.0212(3) Uani 1 1 d . . .
C8 C 0.3355(2) 1.2326(2) 0.61096(12) 0.0234(3) Uani 1 1 d . . .
C9 C 1.3005(3) 0.4776(2) 0.89137(14) 0.0307(4) Uani 1 1 d . . .
C10 C 1.04821(19) 0.7707(2) 0.89377(10) 0.0185(3) Uani 1 1 d . . .
C11 C 1.0682(2) 0.7529(2) 0.98960(11) 0.0246(3) Uani 1 1 d . . .
C12 C 0.9246(2) 0.8358(2) 1.03566(11) 0.0263(4) Uani 1 1 d . . .
C13 C 0.7564(2) 0.9388(2) 0.98895(11) 0.0239(3) Uani 1 1 d . . .
C14 C 0.73309(19) 0.9580(2) 0.89342(10) 0.0187(3) Uani 1 1 d . . .
C15 C 0.53251(19) 1.0913(2) 0.75284(10) 0.0176(3) Uani 1 1 d . . .
C16 C 0.67202(18) 1.00992(19) 0.70213(10) 0.0159(3) Uani 1 1 d . . .
C17 C 0.84343(18) 0.90235(19) 0.74740(10) 0.0152(3) Uani 1 1 d . . .
C18 C 0.87639(19) 0.8761(2) 0.84544(10) 0.0165(3) Uani 1 1 d . . .
C19 C 0.3638(2) 1.2003(2) 0.70820(12) 0.0214(3) Uani 1 1 d . . .
C20 C 1.2800(2) 0.6407(2) 0.68031(12) 0.0220(3) Uani 1 1 d . . .
C21 C 1.2331(2) 0.6688(2) 0.58502(12) 0.0229(3) Uani 1 1 d . . .
C22 C 1.0622(2) 0.7728(2) 0.54269(11) 0.0214(3) Uani 1 1 d . . .
H21 H 1.319(2) 0.616(2) 0.5481(12) 0.019(4) Uiso 1 1 d . . .
H20 H 1.402(3) 0.568(3) 0.7060(13) 0.030(5) Uiso 1 1 d . . .
H19 H 0.273(2) 1.250(2) 0.7438(12) 0.026(5) Uiso 1 1 d . . .
H13 H 0.657(2) 0.997(2) 1.0198(12) 0.026(5) Uiso 1 1 d . . .
H8 H 0.218(2) 1.314(3) 0.5782(13) 0.029(5) Uiso 1 1 d . . .
H22 H 1.031(2) 0.792(2) 0.4788(13) 0.024(5) Uiso 1 1 d . . .
H7 H 0.449(2) 1.177(3) 0.4930(14) 0.034(5) Uiso 1 1 d . . .
H11 H 1.182(2) 0.683(3) 1.0264(13) 0.031(5) Uiso 1 1 d . . .
H12 H 0.944(2) 0.817(3) 1.1011(14) 0.031(5) Uiso 1 1 d . . .
H1A H 1.370(2) 0.750(2) 0.9136(13) 0.028(5) Uiso 1 1 d . . .
H1B H 1.431(3) 0.722(3) 0.8147(14) 0.040(6) Uiso 1 1 d . . .
H1C H 1.273(3) 0.906(3) 0.8134(13) 0.033(5) Uiso 1 1 d . . .
H9A H 1.406(3) 0.417(3) 0.8642(13) 0.032(5) Uiso 1 1 d . . .
H9B H 1.221(3) 0.424(3) 0.8889(14) 0.037(6) Uiso 1 1 d . . .
H9C H 1.336(3) 0.452(3) 0.9590(15) 0.043(6) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.6056(10) . ?
P1 F2 1.6016(10) . ?
P1 F3 1.5985(10) . ?
P1 F4 1.6047(10) . ?
P1 F5 1.6063(10) . ?
P1 F6 1.6021(10) . ?
O1 C5 1.3712(17) . ?
O1 C6 1.3600(17) . ?
O2 C14 1.3742(18) . ?
O2 C15 1.3703(18) . ?
C1 C2 1.549(2) . ?
C1 H1A 0.990(18) . ?
C1 H1B 0.94(2) . ?
C1 H1C 1.01(2) . ?
C2 C3 1.530(2) . ?
C2 C9 1.541(2) . ?
C2 C10 1.529(2) . ?
C3 C4 1.416(2) . ?
C3 C20 1.380(2) . ?
C4 C5 1.406(2) . ?
C4 C17 1.410(2) . ?
C5 C22 1.383(2) . ?
C6 C7 1.382(2) . ?
C6 C16 1.408(2) . ?
C7 C8 1.389(2) . ?
C7 H7 0.929(19) . ?
C8 C19 1.391(2) . ?
C8 H8 0.972(18) . ?
C9 H9A 0.97(2) . ?
C9 H9B 0.97(2) . ?
C9 H9C 0.98(2) . ?
C10 C11 1.387(2) . ?
C10 C18 1.412(2) . ?
C11 C12 1.393(2) . ?
C11 H11 0.964(19) . ?
C12 C13 1.380(2) . ?
C12 H12 0.940(19) . ?
C13 C14 1.383(2) . ?
C13 H13 0.954(18) . ?
C14 C18 1.406(2) . ?
C15 C16 1.411(2) . ?
C15 C19 1.376(2) . ?
C16 C17 1.396(2) . ?
C17 C18 1.417(2) . ?
C19 H19 0.939(18) . ?
C20 C21 1.396(2) . ?
C20 H20 0.963(19) . ?
C21 C22 1.377(2) . ?
C21 H21 0.931(17) . ?
C22 H22 0.936(18) . ?

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
F1 P1 F5 89.88(6) . . ?
F2 P1 F1 90.19(6) . . ?
F2 P1 F4 90.18(5) . . ?
F2 P1 F5 89.63(5) . . ?
F2 P1 F6 179.84(6) . . ?
F3 P1 F1 90.11(5) . . ?
F3 P1 F2 89.89(5) . . ?
F3 P1 F4 90.04(5) . . ?
F3 P1 F5 179.52(6) . . ?
F3 P1 F6 90.22(5) . . ?
F4 P1 F1 179.61(6) . . ?
F4 P1 F5 89.97(5) . . ?
F6 P1 F1 89.70(6) . . ?
F6 P1 F4 89.93(5) . . ?
F6 P1 F5 90.26(5) . . ?
C6 O1 C5 120.62(11) . . ?
C15 O2 C14 120.10(11) . . ?
C2 C1 H1A 110.0(11) . . ?
C2 C1 H1B 110.9(13) . . ?
C2 C1 H1C 110.5(11) . . ?
H1A C1 H1B 110.4(16) . . ?
H1A C1 H1C 109.1(15) . . ?
H1B C1 H1C 105.8(16) . . ?
C3 C2 C1 107.77(13) . . ?
C3 C2 C9 108.51(13) . . ?
C9 C2 C1 109.51(14) . . ?
C10 C2 C1 108.27(13) . . ?
C10 C2 C3 113.78(12) . . ?
C10 C2 C9 108.94(13) . . ?
C4 C3 C2 121.12(13) . . ?
C20 C3 C2 121.62(13) . . ?
C20 C3 C4 117.26(14) . . ?
C5 C4 C3 120.49(13) . . ?
C5 C4 C17 118.41(13) . . ?
C17 C4 C3 121.08(13) . . ?
O1 C5 C4 121.37(12) . . ?
O1 C5 C22 117.34(13) . . ?
C22 C5 C4 121.28(14) . . ?
O1 C6 C7 119.33(13) . . ?
O1 C6 C16 119.89(13) . . ?
C7 C6 C16 120.78(14) . . ?
C6 C7 C8 118.25(15) . . ?
C6 C7 H7 118.9(12) . . ?
C8 C7 H7 122.8(12) . . ?
C7 C8 C19 122.91(14) . . ?
C7 C8 H8 118.3(11) . . ?
C19 C8 H8 118.7(11) . . ?
C2 C9 H9A 112.8(12) . . ?
C2 C9 H9B 109.7(12) . . ?
C2 C9 H9C 111.3(12) . . ?
H9A C9 H9B 109.9(16) . . ?
H9A C9 H9C 106.5(16) . . ?
H9B C9 H9C 106.5(17) . . ?
C11 C10 C2 121.70(13) . . ?
C11 C10 C18 117.07(14) . . ?
C18 C10 C2 121.20(13) . . ?
C10 C11 C12 121.15(15) . . ?
C10 C11 H11 121.0(11) . . ?
C12 C11 H11 117.9(11) . . ?
C11 C12 H12 118.1(11) . . ?
C13 C12 C11 122.10(15) . . ?
C13 C12 H12 119.8(11) . . ?
C12 C13 C14 117.79(15) . . ?
C12 C13 H13 122.7(11) . . ?
C14 C13 H13 119.5(11) . . ?
O2 C14 C13 116.89(13) . . ?
O2 C14 C18 122.08(13) . . ?
C13 C14 C18 121.04(14) . . ?
O2 C15 C16 119.68(13) . . ?
O2 C15 C19 119.23(13) . . ?
C19 C15 C16 121.08(14) . . ?
C6 C16 C15 118.77(13) . . ?
C17 C16 C6 120.38(13) . . ?
C17 C16 C15 120.83(13) . . ?
C4 C17 C18 121.67(13) . . ?
C16 C17 C4 119.20(13) . . ?
C16 C17 C18 119.13(13) . . ?
C10 C18 C17 121.04(13) . . ?
C14 C18 C10 120.84(13) . . ?
C14 C18 C17 118.11(13) . . ?
C8 C19 H19 122.4(11) . . ?
C15 C19 C8 118.12(14) . . ?
C15 C19 H19 119.5(11) . . ?
C3 C20 C21 121.17(14) . . ?
C3 C20 H20 120.2(11) . . ?
C21 C20 H20 118.6(11) . . ?
C20 C21 H21 119.9(10) . . ?
C22 C21 C20 122.14(14) . . ?
C22 C21 H21 118.0(10) . . ?
C5 C22 H22 120.4(11) . . ?
C21 C22 C5 117.63(15) . . ?
C21 C22 H22 121.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C5 C22 C21 177.65(14) . . . . ?
O1 C6 C7 C8 177.07(14) . . . . ?
O1 C6 C16 C15 -177.79(13) . . . . ?
O1 C6 C16 C17 3.6(2) . . . . ?
O2 C14 C18 C10 -179.75(14) . . . . ?
O2 C14 C18 C17 0.3(2) . . . . ?
O2 C15 C16 C6 179.67(13) . . . . ?
O2 C15 C16 C17 -1.8(2) . . . . ?
O2 C15 C19 C8 178.61(14) . . . . ?
C1 C2 C3 C4 -116.68(15) . . . . ?
C1 C2 C3 C20 62.74(18) . . . . ?
C1 C2 C10 C11 -61.79(19) . . . . ?
C1 C2 C10 C18 116.54(16) . . . . ?
C2 C3 C4 C5 179.43(13) . . . . ?
C2 C3 C4 C17 -1.7(2) . . . . ?
C2 C3 C20 C21 179.68(14) . . . . ?
C2 C10 C11 C12 178.31(15) . . . . ?
C2 C10 C18 C14 -178.59(14) . . . . ?
C2 C10 C18 C17 1.4(2) . . . . ?
C3 C2 C10 C11 178.43(14) . . . . ?
C3 C2 C10 C18 -3.2(2) . . . . ?
C3 C4 C5 O1 -177.88(13) . . . . ?
C3 C4 C5 C22 1.2(2) . . . . ?
C3 C4 C17 C16 179.13(14) . . . . ?
C3 C4 C17 C18 -0.5(2) . . . . ?
C3 C20 C21 C22 0.6(2) . . . . ?
C4 C3 C20 C21 -0.9(2) . . . . ?
C4 C5 C22 C21 -1.5(2) . . . . ?
C4 C17 C18 C10 0.7(2) . . . . ?
C4 C17 C18 C14 -179.36(13) . . . . ?
C5 O1 C6 C7 177.38(14) . . . . ?
C5 O1 C6 C16 -2.5(2) . . . . ?
C5 C4 C17 C16 -1.9(2) . . . . ?
C5 C4 C17 C18 178.40(14) . . . . ?
C6 O1 C5 C4 -1.0(2) . . . . ?
C6 O1 C5 C22 179.87(13) . . . . ?
C6 C7 C8 C19 1.3(2) . . . . ?
C6 C16 C17 C4 -1.4(2) . . . . ?
C6 C16 C17 C18 178.29(14) . . . . ?
C7 C6 C16 C15 2.4(2) . . . . ?
C7 C6 C16 C17 -176.19(14) . . . . ?
C7 C8 C19 C15 1.2(2) . . . . ?
C9 C2 C3 C4 124.82(15) . . . . ?
C9 C2 C3 C20 -55.75(19) . . . . ?
C9 C2 C10 C11 57.2(2) . . . . ?
C9 C2 C10 C18 -124.44(16) . . . . ?
C10 C2 C3 C4 3.4(2) . . . . ?
C10 C2 C3 C20 -177.19(14) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C10 C18 C14 -0.2(2) . . . . ?
C11 C10 C18 C17 179.77(14) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 O2 179.82(14) . . . . ?
C12 C13 C14 C18 -0.3(2) . . . . ?
C13 C14 C18 C10 0.4(2) . . . . ?
C13 C14 C18 C17 -179.55(14) . . . . ?
C14 O2 C15 C16 3.0(2) . . . . ?
C14 O2 C15 C19 -177.49(14) . . . . ?
C15 O2 C14 C13 177.51(14) . . . . ?
C15 O2 C14 C18 -2.3(2) . . . . ?
C15 C16 C17 C4 -179.93(13) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C6 C7 C8 -3.1(2) . . . . ?
C16 C15 C19 C8 -1.9(2) . . . . ?
C16 C17 C18 C10 -178.98(14) . . . . ?
C16 C17 C18 C14 1.0(2) . . . . ?
C17 C4 C5 O1 3.2(2) . . . . ?
C17 C4 C5 C22 -177.70(14) . . . . ?
C18 C10 C11 C12 -0.1(2) . . . . ?
C19 C15 C16 C6 0.2(2) . . . . ?
C19 C15 C16 C17 178.76(14) . . . . ?
C20 C3 C4 C5 -0.0(2) . . . . ?
C20 C3 C4 C17 178.89(14) . . . . ?
C20 C21 C22 C5 0.6(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'On kapton loop'
_olex2_submission_original_sample_id D8V960
_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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_mo_d8v1061m_0ma
_database_code_depnum_ccdc_archive 'CCDC 1557679'
_audit_update_record             
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2017-06-21 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT082_mo_d8v1061m_0ma     
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PROBLEM: High R1 Value ..................................       0.24 Report
RESPONSE: We tested several crystals from a batch of very thin plate-like crystals. The very fragile crystals were thin and intergrown.  All tested crystals only scattered to low resolution. The crystals show pseudo-symmetry, and can be approximated as belonging to the monoclinic spacegroup P21/n (Z?=1, V=1913 \%A^3). However, as revealed by additional peaks in the residual electron density maps, and by analysis of synthetic precession images, the structure is better described as a structure with four molecules and four PF6 units in the asymmetric unit in the space group P-1 (V=3828 \%A^3). The PF6 units fits perfectly to the symmetry of the smaller cell, whereas the triangulenium units show deviations in the positions.  To keep the data to parameter ratio reasonable, the triangulenium units were refined using isotropic displacement parameters. 
;
# Added during the CSD deposition process: Wednesday 21 June 2017 06:30 PM
# end Validation Reply Form

_audit_creation_date             2016-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
'8,12,12-trimethyl-8,12-dihydro-3a2H-benzo[8,1]isochromeno[3,4,5,6-klmn]
acridinium hexafluorophosphate'
;
_chemical_formula_moiety         '4(F6 P), 4(C23 H18 N O)'
_chemical_formula_sum            'C92 H72 F24 N4 O4 P4 '
_chemical_formula_weight         1877.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   14.162(3)
_cell_length_b                   15.264(4)
_cell_length_c                   20.039(5)
_cell_angle_alpha                87.939(5)
_cell_angle_beta                 85.555(8)
_cell_angle_gamma                62.365(8)
_cell_volume                     3826.0(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7470
_cell_measurement_temperature    122.4
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.54
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1931
_exptl_crystal_preparation       'Crystallized from CH2Cl2'
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.1189
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22235
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.52
_diffrn_ambient_temperature      122.4
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6585
_reflns_number_total             10648
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0065(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         10648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2891
_refine_ls_R_factor_gt           0.2362
_refine_ls_restrained_S_all      2.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1508P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5448
_refine_ls_wR_factor_ref         0.5657
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4DA(H4DA), C3DA(H3DA), C6CA(H6CA), C9CA(H9CA), C1DA(H1DA), C9(H9),
 C0BA(H0BA), C4BA(H4BA), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C4(H4), C7CA(H7CA), C9BA(H9BA), C7AA(H7AA), C1AA(H1AA), C2AA(H2AA), C3AA(H3AA),
  C5CA(H5CA), C6AA(H6AA), C8AA(H8AA), C3BA(H3BA), C30(H30), C32(H32), C33(H33),
 C43(H43), C44(H44), C47(H47), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59)
2.b Idealised Me refined as rotating group:
 C1CA(H1CA,H1CB,H1CC), C0CA(H0CA,H0CB,H0CC), C7BA(H7BA,H7BB,H7BC), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C5DA(H5DA,H5DB,H5DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
P1 P 0.4123(3) 0.6142(3) 0.3162(2) 0.0356(12) Uani 1 1 d . . .
O2 O 0.4097(9) 0.4887(8) 0.0649(6) 0.045(3) Uiso 1 1 d . . .
P3 P 0.4699(4) 1.1252(3) 0.1848(2) 0.0367(12) Uani 1 1 d . . .
P4 P -0.0910(3) 0.6227(3) 0.3160(2) 0.0353(12) Uani 1 1 d . . .
C5 C -0.0188(11) 0.6175(10) 0.1002(8) 0.026(3) Uiso 1 1 d . . .
P6 P -0.0325(3) 0.1143(3) 0.1833(2) 0.0308(12) Uani 1 1 d . . .
C1CA C -0.197(2) 0.9568(18) 0.2872(14) 0.085(7) Uiso 1 1 d . . .
H1CA H -0.1336 0.9014 0.2658 0.127 Uiso 1 1 calc . . GR
H1CB H -0.2382 1.0028 0.2528 0.127 Uiso 1 1 calc . . GR
H1CC H -0.2408 0.9316 0.3127 0.127 Uiso 1 1 calc . . GR
C0CA C -0.2151(19) 1.4132(16) 0.3718(13) 0.079(7) Uiso 1 1 d . . .
H0CA H -0.2860 1.4550 0.3557 0.119 Uiso 1 1 calc . . GR
H0CB H -0.1648 1.3783 0.3339 0.119 Uiso 1 1 calc . . GR
H0CC H -0.1905 1.4545 0.3937 0.119 Uiso 1 1 calc . . GR
C7BA C -0.2980(17) 1.3865(15) 0.4808(12) 0.070(6) Uiso 1 1 d . . .
H7BA H -0.2735 1.4274 0.5033 0.104 Uiso 1 1 calc . . GR
H7BB H -0.3030 1.3382 0.5126 0.104 Uiso 1 1 calc . . GR
H7BC H -0.3684 1.4286 0.4641 0.104 Uiso 1 1 calc . . GR
F4 F 0.3764(10) 0.6803(9) 0.2491(5) 0.064(3) Uani 1 1 d . . .
F5 F 0.3691(7) 0.7129(6) 0.3581(5) 0.044(3) Uani 1 1 d . . .
F6 F 0.3028(8) 0.6146(7) 0.3269(6) 0.054(3) Uani 1 1 d . . .
F7 F 0.5249(8) 0.6134(7) 0.3019(6) 0.056(3) Uani 1 1 d . . .
F8 F 0.4522(9) 0.5524(7) 0.3801(6) 0.065(3) Uani 1 1 d . . .
F9 F 0.4600(9) 0.5140(9) 0.2739(7) 0.076(4) Uani 1 1 d . . .
C10 C 0.2820(17) 0.9094(15) 0.1157(12) 0.067(6) Uiso 1 1 d . . .
H10A H 0.2975 0.9649 0.1208 0.101 Uiso 1 1 calc . . GR
H10B H 0.2799 0.8796 0.1595 0.101 Uiso 1 1 calc . . GR
H10C H 0.2127 0.9332 0.0965 0.101 Uiso 1 1 calc . . GR
C11 C 0.3937(17) 0.8763(15) 0.0069(12) 0.063(6) Uiso 1 1 d . . .
H11A H 0.3291 0.9095 -0.0178 0.095 Uiso 1 1 calc . . GR
H11B H 0.4506 0.8248 -0.0212 0.095 Uiso 1 1 calc . . GR
H11C H 0.4167 0.9247 0.0191 0.095 Uiso 1 1 calc . . GR
C12 C 0.7624(18) 0.5055(17) 0.2067(14) 0.081(7) Uiso 1 1 d . . .
H12A H 0.8221 0.4897 0.1731 0.121 Uiso 1 1 calc . . GR
H12B H 0.7740 0.4459 0.2323 0.121 Uiso 1 1 calc . . GR
H12C H 0.7579 0.5564 0.2370 0.121 Uiso 1 1 calc . . GR
F13 F 0.5786(7) 1.1315(7) 0.1751(6) 0.048(3) Uani 1 1 d . . .
F14 F 0.4394(10) 1.1941(8) 0.2484(6) 0.068(3) Uani 1 1 d . . .
F15 F 0.4132(7) 1.2226(6) 0.1403(5) 0.046(3) Uani 1 1 d . . .
F16 F 0.5264(10) 1.0284(8) 0.2282(7) 0.077(4) Uani 1 1 d . . .
F17 F 0.5028(9) 1.0559(7) 0.1210(6) 0.058(3) Uani 1 1 d . . .
F18 F 0.3665(9) 1.1184(8) 0.1935(7) 0.069(4) Uani 1 1 d . . .
C19 C 0.2281(13) 1.3726(12) 0.4929(9) 0.042(4) Uiso 1 1 d . . .
H19A H 0.2596 1.4031 0.5201 0.063 Uiso 1 1 calc . . GR
H19B H 0.2189 1.3213 0.5191 0.063 Uiso 1 1 calc . . GR
H19C H 0.1584 1.4232 0.4796 0.063 Uiso 1 1 calc . . GR
C20 C 0.3048(15) 1.4089(12) 0.3851(10) 0.049(5) Uiso 1 1 d . . .
H20A H 0.2340 1.4665 0.3890 0.074 Uiso 1 1 calc . . GR
H20B H 0.3230 1.3873 0.3383 0.074 Uiso 1 1 calc . . GR
H20C H 0.3579 1.4267 0.4000 0.074 Uiso 1 1 calc . . GR
F21 F -0.0559(9) 0.5575(7) 0.3820(5) 0.057(3) Uani 1 1 d . . .
F22 F 0.0208(8) 0.6161(9) 0.3060(7) 0.067(3) Uani 1 1 d . . .
F23 F -0.1256(9) 0.6889(9) 0.2502(6) 0.067(3) Uani 1 1 d . . .
F24 F -0.1319(8) 0.7202(7) 0.3594(6) 0.053(3) Uani 1 1 d . . .
F25 F -0.2065(8) 0.6283(7) 0.3289(6) 0.057(3) Uani 1 1 d . . .
F26 F -0.0496(10) 0.5250(8) 0.2737(6) 0.074(4) Uani 1 1 d . . .
C27 C -0.2075(16) 0.9145(14) 0.1248(11) 0.059(5) Uiso 1 1 d . . .
H27A H -0.1829 0.9621 0.1361 0.089 Uiso 1 1 calc . . GR
H27B H -0.2220 0.8849 0.1660 0.089 Uiso 1 1 calc . . GR
H27C H -0.2731 0.9485 0.1011 0.089 Uiso 1 1 calc . . GR
C28 C 0.2492(17) 0.4656(15) 0.2151(12) 0.069(6) Uiso 1 1 d . . .
H28A H 0.2224 0.4493 0.2579 0.103 Uiso 1 1 calc . . GR
H28B H 0.2796 0.5100 0.2231 0.103 Uiso 1 1 calc . . GR
H28C H 0.3046 0.4047 0.1938 0.103 Uiso 1 1 calc . . GR
C29 C -0.0923(17) 0.8826(14) 0.0175(12) 0.063(6) Uiso 1 1 d . . .
H29A H -0.1589 0.9302 -0.0014 0.094 Uiso 1 1 calc . . GR
H29B H -0.0476 0.8332 -0.0165 0.094 Uiso 1 1 calc . . GR
H29C H -0.0539 0.9174 0.0317 0.094 Uiso 1 1 calc . . GR
F30 F -0.0559(9) 0.1753(8) 0.2517(5) 0.054(3) Uani 1 1 d . . .
F31 F -0.0101(8) 0.0551(7) 0.1159(6) 0.054(3) Uani 1 1 d . . .
F32 F -0.1462(7) 0.1166(8) 0.1966(6) 0.054(3) Uani 1 1 d . . .
F33 F 0.0809(7) 0.1116(6) 0.1709(6) 0.049(3) Uani 1 1 d . . .
F34 F -0.0863(8) 0.2148(6) 0.1435(6) 0.051(3) Uani 1 1 d . . .
F35 F 0.0211(10) 0.0127(7) 0.2260(6) 0.065(3) Uani 1 1 d . . .
C1 C -0.3569(16) 1.3158(15) 0.3560(11) 0.059(5) Uiso 1 1 d . . .
H1 H -0.3996 1.3856 0.3565 0.071 Uiso 1 1 calc . . R
O0AA O 0.1065(12) 1.0193(11) 0.4500(9) 0.074(4) Uiso 1 1 d . . .
C4DA C 0.6337(16) 0.3294(15) 0.1524(11) 0.058(5) Uiso 1 1 d . . .
H4DA H 0.6737 0.2610 0.1621 0.070 Uiso 1 1 calc . . R
C3DA C 0.5464(14) 0.3518(12) 0.1189(10) 0.045(4) Uiso 1 1 d . . .
H3DA H 0.5219 0.3055 0.1094 0.054 Uiso 1 1 calc . . R
C6CA C 0.6721(19) 0.3819(16) 0.1733(13) 0.074(7) Uiso 1 1 d . . .
H6CA H 0.7298 0.3544 0.2016 0.089 Uiso 1 1 calc . . R
N8CA N 0.6595(13) 0.5433(11) 0.1721(9) 0.055(4) Uiso 1 1 d . . .
C9CA C 0.2138(15) 0.7094(13) -0.0053(11) 0.051(5) Uiso 1 1 d . . .
H9CA H 0.1541 0.7275 -0.0312 0.061 Uiso 1 1 calc . . R
C1DA C 0.5070(16) 0.8440(14) 0.1348(11) 0.054(5) Uiso 1 1 d . . .
H1DA H 0.4723 0.9135 0.1279 0.065 Uiso 1 1 calc . . R
C9 C 0.4722(14) 1.2810(13) 0.4895(10) 0.045(4) Uiso 1 1 d . . .
H9 H 0.4420 1.3473 0.5049 0.054 Uiso 1 1 calc . . R
C0BA C 0.5691(17) 1.2174(14) 0.5057(12) 0.063(6) Uiso 1 1 d . . .
H0BA H 0.6095 1.2408 0.5283 0.075 Uiso 1 1 calc . . R
O11 O 0.6045(9) 0.9894(8) 0.4371(6) 0.044(3) Uiso 1 1 d . . .
C4BA C 0.6067(15) 0.8533(13) 0.3839(10) 0.050(5) Uiso 1 1 d . . .
H4BA H 0.6774 0.8111 0.3960 0.059 Uiso 1 1 calc . . R
C13 C 0.5519(15) 0.8183(14) 0.3495(11) 0.052(5) Uiso 1 1 d . . .
H13 H 0.5863 0.7502 0.3380 0.063 Uiso 1 1 calc . . R
C14 C 0.1474(16) 1.3384(14) 0.3663(11) 0.058(5) Uiso 1 1 d . . .
H14 H 0.1097 1.4066 0.3775 0.070 Uiso 1 1 calc . . R
C15 C 0.6137(17) 1.1184(14) 0.4908(11) 0.061(6) Uiso 1 1 d . . .
H15 H 0.6821 1.0732 0.5049 0.074 Uiso 1 1 calc . . R
O16 O -0.1174(10) 0.5094(8) 0.0543(7) 0.049(3) Uiso 1 1 d . . .
C17 C 0.0343(15) 0.8184(14) 0.1445(11) 0.053(5) Uiso 1 1 d . . .
H17 H 0.0049 0.8884 0.1428 0.064 Uiso 1 1 calc . . R
C18 C 0.1243(15) 0.7672(13) 0.1772(10) 0.051(5) Uiso 1 1 d . . .
H18 H 0.1585 0.8014 0.1944 0.061 Uiso 1 1 calc . . R
C2DA C 0.6105(14) 0.6454(12) 0.1568(10) 0.041(4) Uiso 1 1 d . . .
C2CA C 0.5208(12) 0.6823(10) 0.1231(8) 0.030(4) Uiso 1 1 d . . .
C3 C 0.4113(12) 1.2525(10) 0.4495(8) 0.031(4) Uiso 1 1 d . . .
C4 C 0.4534(16) 0.8737(14) 0.3310(12) 0.062(6) Uiso 1 1 d . . .
H4 H 0.4185 0.8436 0.3094 0.074 Uiso 1 1 calc . . R
C7CA C 0.1569(19) 0.3585(16) 0.1602(13) 0.076(7) Uiso 1 1 d . . .
H7CA H 0.2204 0.3210 0.1825 0.091 Uiso 1 1 calc . . R
C6 C 0.1153(14) 0.4645(12) 0.1493(10) 0.041(4) Uiso 1 1 d . . .
C7 C 0.0215(14) 0.5128(13) 0.1132(10) 0.048(5) Uiso 1 1 d . . .
C8 C -0.0182(13) 0.7742(11) 0.1131(9) 0.035(4) Uiso 1 1 d . . .
C9BA C 0.038(2) 1.2640(18) 0.5038(14) 0.085(8) Uiso 1 1 d . . .
H9BA H 0.0669 1.2992 0.5259 0.102 Uiso 1 1 calc . . R
C7AA C 0.096(2) 1.1747(17) 0.4936(14) 0.080(7) Uiso 1 1 d . . .
H7AA H 0.1668 1.1418 0.5071 0.096 Uiso 1 1 calc . . R
C9AA C 0.0489(16) 1.1222(14) 0.4596(11) 0.057(5) Uiso 1 1 d . . .
C8BA C -0.0553(14) 1.1717(12) 0.4339(10) 0.045(4) Uiso 1 1 d . . .
C5BA C -0.0938(12) 1.1191(10) 0.3993(8) 0.027(3) Uiso 1 1 d . . .
C6BA C -0.0302(15) 1.0184(13) 0.3935(10) 0.050(5) Uiso 1 1 d . . .
C0DA C -0.0710(16) 0.9645(14) 0.3562(11) 0.054(5) Uiso 1 1 d . . .
N1CA N -0.1620(13) 1.0088(11) 0.3329(9) 0.058(4) Uiso 1 1 d . . .
C5AA C -0.2217(13) 1.3341(12) 0.4245(10) 0.041(4) Uiso 1 1 d . . .
C0AA C -0.1157(14) 1.2746(12) 0.4464(10) 0.041(4) Uiso 1 1 d . . .
C1BA C 0.0706(18) 0.9696(16) 0.4131(13) 0.070(6) Uiso 1 1 d . . .
C1AA C 0.139(2) 0.8659(18) 0.4064(14) 0.085(7) Uiso 1 1 d . . .
H1AA H 0.2076 0.8327 0.4233 0.102 Uiso 1 1 calc . . R
C2AA C 0.096(2) 0.821(2) 0.3739(15) 0.093(8) Uiso 1 1 d . . .
H2AA H 0.1375 0.7513 0.3699 0.112 Uiso 1 1 calc . . R
C3AA C 0.0040(17) 0.8579(15) 0.3466(12) 0.064(6) Uiso 1 1 d . . .
H3AA H -0.0141 0.8172 0.3211 0.076 Uiso 1 1 calc . . R
C4AA C -0.2309(17) 1.1120(14) 0.3414(12) 0.061(6) Uiso 1 1 d . . .
C3CA C -0.1943(12) 1.1671(10) 0.3777(8) 0.029(4) Uiso 1 1 d . . .
C4CA C -0.2606(15) 1.2726(13) 0.3865(10) 0.049(5) Uiso 1 1 d . . .
C5CA C -0.3912(19) 1.2540(16) 0.3236(13) 0.073(7) Uiso 1 1 d . . .
H5CA H -0.4603 1.2834 0.3070 0.087 Uiso 1 1 calc . . R
C6AA C -0.3326(17) 1.1615(15) 0.3164(12) 0.065(6) Uiso 1 1 d . . .
H6AA H -0.3584 1.1245 0.2932 0.078 Uiso 1 1 calc . . R
C8AA C -0.0660(18) 1.3160(16) 0.4851(12) 0.068(6) Uiso 1 1 d . . .
H8AA H -0.1065 1.3829 0.4989 0.081 Uiso 1 1 calc . . R
C21 C 0.4938(15) 0.4560(13) 0.0988(10) 0.050(5) Uiso 1 1 d . . .
C22 C 0.3559(13) 0.5860(11) 0.0440(9) 0.038(4) Uiso 1 1 d . . .
C23 C 0.3872(12) 0.6578(10) 0.0654(8) 0.028(4) Uiso 1 1 d . . .
C24 C 0.3291(15) 0.7580(13) 0.0503(10) 0.048(5) Uiso 1 1 d . . .
C25 C 0.3705(13) 0.8309(11) 0.0684(9) 0.039(4) Uiso 1 1 d . . .
C26 C 0.5334(12) 0.5194(11) 0.1167(9) 0.033(4) Uiso 1 1 d . . .
C2BA C 0.6270(15) 0.4854(13) 0.1536(11) 0.053(5) Uiso 1 1 d . . .
C8CA C 0.4759(11) 0.6202(9) 0.1006(8) 0.021(3) Uiso 1 1 d . . .
C3BA C 0.2678(16) 0.6088(14) 0.0129(12) 0.062(6) Uiso 1 1 d . . .
H3BA H 0.2437 0.5620 0.0038 0.075 Uiso 1 1 calc . . R
C30 C 0.2371(16) 0.7872(15) 0.0101(11) 0.059(5) Uiso 1 1 d . . .
H30 H 0.1960 0.8532 -0.0047 0.071 Uiso 1 1 calc . . R
C31 C 0.4641(13) 0.7865(11) 0.1093(9) 0.037(4) Uiso 1 1 d . . .
C32 C 0.5900(18) 0.8055(16) 0.1663(13) 0.069(6) Uiso 1 1 d . . .
H32 H 0.6147 0.8490 0.1816 0.083 Uiso 1 1 calc . . R
C33 C 0.6471(16) 0.7096(13) 0.1806(11) 0.051(5) Uiso 1 1 d . . .
H33 H 0.7088 0.6858 0.2054 0.061 Uiso 1 1 calc . . R
N34 N 0.2978(11) 1.0349(10) 0.3262(8) 0.042(4) Uiso 1 1 d . . .
C35 C 0.2489(14) 1.1330(12) 0.3383(10) 0.041(4) Uiso 1 1 d . . .
C36 C 0.2985(12) 1.1805(11) 0.3757(9) 0.034(4) Uiso 1 1 d . . .
C37 C 0.2492(11) 1.2809(10) 0.3888(8) 0.026(3) Uiso 1 1 d . . .
C38 C 0.3041(12) 1.3249(11) 0.4286(9) 0.032(4) Uiso 1 1 d . . .
C39 C 0.4550(11) 1.1516(10) 0.4326(8) 0.025(3) Uiso 1 1 d . . .
C40 C 0.5556(11) 1.0866(10) 0.4547(8) 0.027(3) Uiso 1 1 d . . .
C41 C 0.5559(13) 0.9514(11) 0.4005(9) 0.037(4) Uiso 1 1 d . . .
C42 C 0.4002(14) 0.9753(12) 0.3428(10) 0.044(4) Uiso 1 1 d . . .
C43 C 0.1005(18) 1.2977(15) 0.3279(12) 0.065(6) Uiso 1 1 d . . .
H43 H 0.0342 1.3397 0.3098 0.078 Uiso 1 1 calc . . R
C44 C 0.1470(17) 1.1995(15) 0.3157(12) 0.064(6) Uiso 1 1 d . . .
H44 H 0.1104 1.1740 0.2911 0.076 Uiso 1 1 calc . . R
C45 C 0.3946(12) 1.1162(10) 0.3994(9) 0.032(4) Uiso 1 1 d . . .
C46 C 0.4481(13) 1.0163(12) 0.3811(9) 0.040(4) Uiso 1 1 d . . .
C47 C 0.1007(18) 0.3165(16) 0.1370(12) 0.069(6) Uiso 1 1 d . . .
H47 H 0.1243 0.2487 0.1475 0.083 Uiso 1 1 calc . . R
C48 C 0.0278(12) 0.6664(10) 0.1247(8) 0.028(3) Uiso 1 1 d . . .
C49 C -0.1183(13) 0.8306(11) 0.0786(9) 0.034(4) Uiso 1 1 d . . .
N50 N 0.1625(12) 0.5136(10) 0.1718(8) 0.046(4) Uiso 1 1 d . . .
C51 C -0.1635(12) 0.7673(10) 0.0528(8) 0.030(4) Uiso 1 1 d . . .
C52 C -0.1141(14) 0.6650(12) 0.0662(10) 0.045(4) Uiso 1 1 d . . .
C53 C -0.1642(15) 0.6140(13) 0.0440(10) 0.048(5) Uiso 1 1 d . . .
C54 C -0.2544(15) 0.6518(14) 0.0089(11) 0.055(5) Uiso 1 1 d . . .
H54 H -0.2865 0.6129 -0.0037 0.066 Uiso 1 1 calc . . R
C55 C -0.2926(19) 0.7462(16) -0.0059(13) 0.076(7) Uiso 1 1 d . . .
H55 H -0.3510 0.7741 -0.0337 0.091 Uiso 1 1 calc . . R
C56 C -0.2514(17) 0.8131(16) 0.0176(12) 0.066(6) Uiso 1 1 d . . .
H56 H -0.2843 0.8821 0.0087 0.080 Uiso 1 1 calc . . R
C57 C -0.0335(14) 0.4656(12) 0.0877(10) 0.042(4) Uiso 1 1 d . . .
C58 C 0.0079(16) 0.3637(14) 0.0976(12) 0.064(6) Uiso 1 1 d . . .
H58 H -0.0230 0.3271 0.0795 0.077 Uiso 1 1 calc . . R
C59 C 0.1666(18) 0.6680(15) 0.1858(12) 0.066(6) Uiso 1 1 d . . .
H59 H 0.2293 0.6341 0.2095 0.079 Uiso 1 1 calc . . R
C60 C 0.1198(13) 0.6161(11) 0.1609(9) 0.035(4) Uiso 1 1 d . . .
C5DA C 0.2471(19) 0.9927(17) 0.2825(13) 0.082(7) Uiso 1 1 d . . .
H5DA H 0.2231 0.9511 0.3096 0.123 Uiso 1 1 calc . . GR
H5DB H 0.2995 0.9527 0.2470 0.123 Uiso 1 1 calc . . GR
H5DC H 0.1857 1.0467 0.2626 0.123 Uiso 1 1 calc . . GR


_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 F4 1.618(12) . ?
P1 F5 1.582(9) . ?
P1 F6 1.547(10) . ?
P1 F7 1.592(11) . ?
P1 F8 1.543(12) . ?
P1 F9 1.599(11) . ?
O2 C21 1.30(2) . ?
O2 C22 1.384(19) . ?
P3 F13 1.584(10) . ?
P3 F14 1.583(12) . ?
P3 F15 1.599(10) . ?
P3 F16 1.580(12) . ?
P3 F17 1.587(11) . ?
P3 F18 1.510(11) . ?
P4 F21 1.592(11) . ?
P4 F22 1.537(11) . ?
P4 F23 1.596(12) . ?
P4 F24 1.586(10) . ?
P4 F25 1.598(10) . ?
P4 F26 1.579(11) . ?
C5 C7 1.45(2) . ?
C5 C48 1.33(2) . ?
C5 C52 1.42(2) . ?
P6 F30 1.610(10) . ?
P6 F31 1.579(11) . ?
P6 F32 1.596(10) . ?
P6 F33 1.587(9) . ?
P6 F34 1.578(10) . ?
P6 F35 1.621(11) . ?
C1CA H1CA 0.9800 . ?
C1CA H1CB 0.9800 . ?
C1CA H1CC 0.9800 . ?
C1CA N1CA 1.48(3) . ?
C0CA H0CA 0.9800 . ?
C0CA H0CB 0.9800 . ?
C0CA H0CC 0.9800 . ?
C0CA C5AA 1.61(3) . ?
C7BA H7BA 0.9800 . ?
C7BA H7BB 0.9800 . ?
C7BA H7BC 0.9800 . ?
C7BA C5AA 1.47(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C25 1.55(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C25 1.48(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 N8CA 1.51(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C38 1.57(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C38 1.53(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C49 1.58(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 N50 1.44(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C49 1.55(3) . ?
C1 H1 0.9500 . ?
C1 C4CA 1.39(3) . ?
C1 C5CA 1.44(3) . ?
O0AA C9AA 1.41(2) . ?
O0AA C1BA 1.35(3) . ?
C4DA H4DA 0.9500 . ?
C4DA C3DA 1.35(3) . ?
C4DA C6CA 1.26(3) . ?
C3DA H3DA 0.9500 . ?
C3DA C21 1.47(3) . ?
C6CA H6CA 0.9500 . ?
C6CA C2BA 1.46(3) . ?
N8CA C2DA 1.41(2) . ?
N8CA C2BA 1.25(2) . ?
C9CA H9CA 0.9500 . ?
C9CA C3BA 1.41(3) . ?
C9CA C30 1.42(3) . ?
C1DA H1DA 0.9500 . ?
C1DA C31 1.41(2) . ?
C1DA C32 1.26(3) . ?
C9 H9 0.9500 . ?
C9 C0BA 1.32(3) . ?
C9 C3 1.43(2) . ?
C0BA H0BA 0.9500 . ?
C0BA C15 1.37(3) . ?
O11 C40 1.361(16) . ?
O11 C41 1.353(19) . ?
C4BA H4BA 0.9500 . ?
C4BA C13 1.36(3) . ?
C4BA C41 1.37(2) . ?
C13 H13 0.9500 . ?
C13 C4 1.33(3) . ?
C14 H14 0.9500 . ?
C14 C37 1.40(2) . ?
C14 C43 1.38(3) . ?
C15 H15 0.9500 . ?
C15 C40 1.39(2) . ?
O16 C53 1.43(2) . ?
O16 C57 1.29(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(3) . ?
C17 C8 1.40(2) . ?
C18 H18 0.9500 . ?
C18 C59 1.35(3) . ?
C2DA C2CA 1.35(2) . ?
C2DA C33 1.41(2) . ?
C2CA C8CA 1.46(2) . ?
C2CA C31 1.44(2) . ?
C3 C38 1.49(2) . ?
C3 C39 1.411(19) . ?
C4 H4 0.9500 . ?
C4 C42 1.39(2) . ?
C7CA H7CA 0.9500 . ?
C7CA C6 1.46(3) . ?
C7CA C47 1.35(3) . ?
C6 C7 1.43(3) . ?
C6 N50 1.32(2) . ?
C7 C57 1.41(2) . ?
C8 C48 1.48(2) . ?
C8 C49 1.49(2) . ?
C9BA H9BA 0.9500 . ?
C9BA C7AA 1.24(3) . ?
C9BA C8AA 1.39(3) . ?
C7AA H7AA 0.9500 . ?
C7AA C9AA 1.47(3) . ?
C9AA C8BA 1.44(3) . ?
C8BA C5BA 1.39(2) . ?
C8BA C0AA 1.42(2) . ?
C5BA C6BA 1.38(2) . ?
C5BA C3CA 1.36(2) . ?
C6BA C0DA 1.46(3) . ?
C6BA C1BA 1.35(3) . ?
C0DA N1CA 1.26(2) . ?
C0DA C3AA 1.48(3) . ?
N1CA C4AA 1.42(2) . ?
C5AA C0AA 1.44(2) . ?
C5AA C4CA 1.54(2) . ?
C0AA C8AA 1.42(3) . ?
C1BA C1AA 1.43(3) . ?
C1AA H1AA 0.9500 . ?
C1AA C2AA 1.32(3) . ?
C2AA H2AA 0.9500 . ?
C2AA C3AA 1.31(3) . ?
C3AA H3AA 0.9500 . ?
C4AA C3CA 1.42(3) . ?
C4AA C6AA 1.40(3) . ?
C3CA C4CA 1.45(2) . ?
C5CA H5CA 0.9500 . ?
C5CA C6AA 1.27(3) . ?
C6AA H6AA 0.9500 . ?
C8AA H8AA 0.9500 . ?
C21 C26 1.39(2) . ?
C22 C23 1.45(2) . ?
C22 C3BA 1.33(3) . ?
C23 C24 1.40(2) . ?
C23 C8CA 1.36(2) . ?
C24 C25 1.54(2) . ?
C24 C30 1.47(3) . ?
C25 C31 1.48(2) . ?
C26 C2BA 1.44(3) . ?
C26 C8CA 1.41(2) . ?
C3BA H3BA 0.9500 . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.34(3) . ?
C33 H33 0.9500 . ?
N34 C35 1.35(2) . ?
N34 C42 1.37(2) . ?
N34 C5DA 1.51(3) . ?
C35 C36 1.48(2) . ?
C35 C44 1.42(3) . ?
C36 C37 1.38(2) . ?
C36 C45 1.37(2) . ?
C37 C38 1.52(2) . ?
C39 C40 1.40(2) . ?
C39 C45 1.42(2) . ?
C41 C46 1.46(2) . ?
C42 C46 1.40(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.35(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(2) . ?
C47 H47 0.9500 . ?
C47 C58 1.45(3) . ?
C48 C60 1.41(2) . ?
C49 C51 1.51(2) . ?
N50 C60 1.41(2) . ?
C51 C52 1.41(2) . ?
C51 C56 1.35(3) . ?
C52 C53 1.38(2) . ?
C53 C54 1.37(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.31(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.50(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.40(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.37(3) . ?
C5DA H5DA 0.9800 . ?
C5DA H5DB 0.9800 . ?
C5DA H5DC 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
F5 P1 F4 88.9(6) . . ?
F5 P1 F9 178.1(6) . . ?
F6 P1 F4 91.3(6) . . ?
F6 P1 F5 91.1(5) . . ?
F6 P1 F7 177.5(7) . . ?
F6 P1 F9 90.8(6) . . ?
F7 P1 F4 86.7(6) . . ?
F7 P1 F5 90.4(5) . . ?
F7 P1 F9 87.7(6) . . ?
F8 P1 F4 176.7(7) . . ?
F8 P1 F5 90.3(6) . . ?
F8 P1 F6 91.9(7) . . ?
F8 P1 F7 90.1(7) . . ?
F8 P1 F9 89.3(7) . . ?
F9 P1 F4 91.4(7) . . ?
C21 O2 C22 122.8(13) . . ?
F13 P3 F15 90.0(6) . . ?
F14 P3 F13 88.3(6) . . ?
F14 P3 F15 88.4(6) . . ?
F16 P3 F13 89.8(6) . . ?
F16 P3 F14 92.1(7) . . ?
F16 P3 F15 179.5(8) . . ?
F17 P3 F13 90.6(6) . . ?
F17 P3 F14 178.8(7) . . ?
F17 P3 F15 91.8(6) . . ?
F17 P3 F16 87.7(7) . . ?
F18 P3 F13 179.5(7) . . ?
F18 P3 F14 92.3(7) . . ?
F18 P3 F15 90.1(7) . . ?
F18 P3 F16 90.1(7) . . ?
F18 P3 F17 88.9(6) . . ?
F21 P4 F23 179.4(7) . . ?
F21 P4 F25 88.8(7) . . ?
F22 P4 F21 89.4(7) . . ?
F22 P4 F23 90.1(7) . . ?
F22 P4 F24 90.5(6) . . ?
F22 P4 F25 178.2(8) . . ?
F22 P4 F26 89.3(7) . . ?
F24 P4 F21 90.0(6) . . ?
F24 P4 F23 89.6(6) . . ?
F24 P4 F25 89.1(5) . . ?
F25 P4 F23 91.7(6) . . ?
F26 P4 F21 89.4(6) . . ?
F26 P4 F23 91.1(7) . . ?
F26 P4 F24 179.3(8) . . ?
F26 P4 F25 91.1(6) . . ?
C48 C5 C7 120.2(15) . . ?
C48 C5 C52 122.8(14) . . ?
C52 C5 C7 116.8(14) . . ?
F30 P6 F33 91.0(6) . . ?
F30 P6 F35 88.7(7) . . ?
F31 P6 F30 179.6(8) . . ?
F31 P6 F33 89.1(6) . . ?
F31 P6 F35 91.6(6) . . ?
F32 P6 F30 88.6(6) . . ?
F32 P6 F31 91.3(6) . . ?
F32 P6 F33 179.4(7) . . ?
F32 P6 F35 89.6(6) . . ?
F33 P6 F35 89.9(6) . . ?
F34 P6 F30 89.7(6) . . ?
F34 P6 F31 89.9(6) . . ?
F34 P6 F32 89.8(6) . . ?
F34 P6 F33 90.6(5) . . ?
F34 P6 F35 178.4(7) . . ?
H1CA C1CA H1CB 109.5 . . ?
H1CA C1CA H1CC 109.5 . . ?
H1CB C1CA H1CC 109.5 . . ?
N1CA C1CA H1CA 109.5 . . ?
N1CA C1CA H1CB 109.5 . . ?
N1CA C1CA H1CC 109.5 . . ?
H0CA C0CA H0CB 109.5 . . ?
H0CA C0CA H0CC 109.5 . . ?
H0CB C0CA H0CC 109.5 . . ?
C5AA C0CA H0CA 109.5 . . ?
C5AA C0CA H0CB 109.5 . . ?
C5AA C0CA H0CC 109.5 . . ?
H7BA C7BA H7BB 109.5 . . ?
H7BA C7BA H7BC 109.5 . . ?
H7BB C7BA H7BC 109.5 . . ?
C5AA C7BA H7BA 109.5 . . ?
C5AA C7BA H7BB 109.5 . . ?
C5AA C7BA H7BC 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C25 C10 H10A 109.5 . . ?
C25 C10 H10B 109.5 . . ?
C25 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C11 H11A 109.5 . . ?
C25 C11 H11B 109.5 . . ?
C25 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N8CA C12 H12A 109.5 . . ?
N8CA C12 H12B 109.5 . . ?
N8CA C12 H12C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C38 C19 H19A 109.5 . . ?
C38 C19 H19B 109.5 . . ?
C38 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C38 C20 H20A 109.5 . . ?
C38 C20 H20B 109.5 . . ?
C38 C20 H20C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C49 C27 H27A 109.5 . . ?
C49 C27 H27B 109.5 . . ?
C49 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N50 C28 H28A 109.5 . . ?
N50 C28 H28B 109.5 . . ?
N50 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C49 C29 H29A 109.5 . . ?
C49 C29 H29B 109.5 . . ?
C49 C29 H29C 109.5 . . ?
C4CA C1 H1 120.3 . . ?
C4CA C1 C5CA 119.4(19) . . ?
C5CA C1 H1 120.3 . . ?
C1BA O0AA C9AA 122.0(17) . . ?
C3DA C4DA H4DA 113.9 . . ?
C6CA C4DA H4DA 113.9 . . ?
C6CA C4DA C3DA 132(2) . . ?
C4DA C3DA H3DA 124.0 . . ?
C4DA C3DA C21 112.0(17) . . ?
C21 C3DA H3DA 124.0 . . ?
C4DA C6CA H6CA 120.4 . . ?
C4DA C6CA C2BA 119(2) . . ?
C2BA C6CA H6CA 120.4 . . ?
C2DA N8CA C12 115.2(15) . . ?
C2BA N8CA C12 121.0(17) . . ?
C2BA N8CA C2DA 123.4(18) . . ?
C3BA C9CA H9CA 115.8 . . ?
C3BA C9CA C30 128(2) . . ?
C30 C9CA H9CA 115.8 . . ?
C31 C1DA H1DA 119.2 . . ?
C32 C1DA H1DA 119.2 . . ?
C32 C1DA C31 121.5(19) . . ?
C0BA C9 H9 119.2 . . ?
C0BA C9 C3 121.7(17) . . ?
C3 C9 H9 119.2 . . ?
C9 C0BA H0BA 118.9 . . ?
C9 C0BA C15 122(2) . . ?
C15 C0BA H0BA 118.9 . . ?
C40 O11 C41 121.4(12) . . ?
C13 C4BA H4BA 121.3 . . ?
C41 C4BA H4BA 121.3 . . ?
C41 C4BA C13 117.3(17) . . ?
C4BA C13 H13 118.0 . . ?
C4 C13 C4BA 124.0(18) . . ?
C4 C13 H13 118.0 . . ?
C37 C14 H14 119.4 . . ?
C37 C14 C43 121.1(18) . . ?
C43 C14 H14 119.4 . . ?
C0BA C15 H15 121.1 . . ?
C0BA C15 C40 117.9(18) . . ?
C40 C15 H15 121.1 . . ?
C57 O16 C53 119.9(13) . . ?
C18 C17 H17 118.1 . . ?
C18 C17 C8 123.9(17) . . ?
C8 C17 H17 118.1 . . ?
C17 C18 H18 119.3 . . ?
C59 C18 C17 121.4(19) . . ?
C59 C18 H18 119.3 . . ?
N8CA C2DA C33 121.9(17) . . ?
C2CA C2DA N8CA 117.7(15) . . ?
C2CA C2DA C33 120.1(16) . . ?
C2DA C2CA C8CA 122.4(14) . . ?
C2DA C2CA C31 120.3(14) . . ?
C8CA C2CA C31 117.2(14) . . ?
C9 C3 C38 121.9(13) . . ?
C39 C3 C9 117.5(14) . . ?
C39 C3 C38 120.6(13) . . ?
C13 C4 H4 119.4 . . ?
C13 C4 C42 121.2(19) . . ?
C42 C4 H4 119.4 . . ?
C6 C7CA H7CA 121.7 . . ?
C47 C7CA H7CA 121.7 . . ?
C47 C7CA C6 117(2) . . ?
C7 C6 C7CA 117.0(16) . . ?
N50 C6 C7CA 121.4(18) . . ?
N50 C6 C7 121.6(16) . . ?
C6 C7 C5 117.5(15) . . ?
C6 C7 C57 124.9(16) . . ?
C57 C7 C5 117.5(16) . . ?
C17 C8 C48 113.5(15) . . ?
C17 C8 C49 123.9(14) . . ?
C48 C8 C49 122.2(13) . . ?
C7AA C9BA H9BA 117.9 . . ?
C7AA C9BA C8AA 124(3) . . ?
C8AA C9BA H9BA 117.9 . . ?
C9BA C7AA H7AA 121.7 . . ?
C9BA C7AA C9AA 117(2) . . ?
C9AA C7AA H7AA 121.7 . . ?
O0AA C9AA C7AA 120.3(19) . . ?
O0AA C9AA C8BA 116.9(16) . . ?
C8BA C9AA C7AA 122.7(18) . . ?
C5BA C8BA C9AA 120.4(15) . . ?
C5BA C8BA C0AA 122.5(16) . . ?
C0AA C8BA C9AA 117.1(15) . . ?
C8BA C5BA C6BA 117.3(15) . . ?
C3CA C5BA C8BA 119.3(13) . . ?
C3CA C5BA C6BA 123.3(14) . . ?
C5BA C6BA C0DA 116.6(17) . . ?
C1BA C6BA C5BA 124.3(17) . . ?
C1BA C6BA C0DA 118.7(17) . . ?
C6BA C0DA C3AA 114.5(18) . . ?
N1CA C0DA C6BA 120.7(17) . . ?
N1CA C0DA C3AA 124.8(18) . . ?
C0DA N1CA C1CA 120.2(17) . . ?
C0DA N1CA C4AA 123.4(17) . . ?
C4AA N1CA C1CA 115.9(18) . . ?
C7BA C5AA C0CA 109.4(16) . . ?
C7BA C5AA C4CA 110.6(16) . . ?
C0AA C5AA C0CA 107.2(16) . . ?
C0AA C5AA C7BA 111.3(17) . . ?
C0AA C5AA C4CA 111.9(14) . . ?
C4CA C5AA C0CA 106.2(16) . . ?
C8BA C0AA C5AA 123.5(15) . . ?
C8BA C0AA C8AA 115.2(16) . . ?
C8AA C0AA C5AA 121.3(16) . . ?
O0AA C1BA C6BA 118.3(19) . . ?
O0AA C1BA C1AA 116(2) . . ?
C6BA C1BA C1AA 125(2) . . ?
C1BA C1AA H1AA 123.8 . . ?
C2AA C1AA C1BA 112(3) . . ?
C2AA C1AA H1AA 123.8 . . ?
C1AA C2AA H2AA 115.1 . . ?
C3AA C2AA C1AA 130(3) . . ?
C3AA C2AA H2AA 115.1 . . ?
C0DA C3AA H3AA 120.7 . . ?
C2AA C3AA C0DA 119(2) . . ?
C2AA C3AA H3AA 120.7 . . ?
C3CA C4AA N1CA 117.7(17) . . ?
C6AA C4AA N1CA 123.7(18) . . ?
C6AA C4AA C3CA 118.6(17) . . ?
C5BA C3CA C4AA 118.1(14) . . ?
C5BA C3CA C4CA 122.0(14) . . ?
C4AA C3CA C4CA 119.8(16) . . ?
C1 C4CA C5AA 121.9(16) . . ?
C1 C4CA C3CA 117.3(16) . . ?
C3CA C4CA C5AA 120.7(15) . . ?
C1 C5CA H5CA 118.7 . . ?
C6AA C5CA C1 123(2) . . ?
C6AA C5CA H5CA 118.7 . . ?
C4AA C6AA H6AA 118.9 . . ?
C5CA C6AA C4AA 122(2) . . ?
C5CA C6AA H6AA 118.9 . . ?
C9BA C8AA C0AA 124(2) . . ?
C9BA C8AA H8AA 118.2 . . ?
C0AA C8AA H8AA 118.2 . . ?
O2 C21 C3DA 119.4(16) . . ?
O2 C21 C26 120.4(16) . . ?
C26 C21 C3DA 120.1(17) . . ?
O2 C22 C23 119.8(15) . . ?
C3BA C22 O2 115.2(15) . . ?
C3BA C22 C23 124.3(16) . . ?
C24 C23 C22 121.4(15) . . ?
C24 C23 C8CA 123.4(14) . . ?
C8CA C23 C22 115.2(13) . . ?
C23 C24 C25 119.9(16) . . ?
C23 C24 C30 117.1(16) . . ?
C30 C24 C25 122.5(16) . . ?
C11 C25 C10 111.8(15) . . ?
C11 C25 C24 110.2(16) . . ?
C24 C25 C10 106.6(15) . . ?
C31 C25 C10 103.6(15) . . ?
C31 C25 C11 110.8(16) . . ?
C31 C25 C24 113.7(14) . . ?
C21 C26 C2BA 121.9(16) . . ?
C21 C26 C8CA 118.2(15) . . ?
C8CA C26 C2BA 119.9(14) . . ?
C6CA C2BA C26 114.3(17) . . ?
N8CA C2BA C6CA 124(2) . . ?
N8CA C2BA C26 121.7(17) . . ?
C23 C8CA C2CA 121.9(13) . . ?
C23 C8CA C26 123.3(13) . . ?
C26 C8CA C2CA 114.8(13) . . ?
C9CA C3BA H3BA 123.4 . . ?
C22 C3BA C9CA 113.1(18) . . ?
C22 C3BA H3BA 123.4 . . ?
C9CA C30 C24 115.1(18) . . ?
C9CA C30 H30 122.5 . . ?
C24 C30 H30 122.5 . . ?
C1DA C31 C2CA 115.3(16) . . ?
C1DA C31 C25 121.4(15) . . ?
C25 C31 C2CA 123.3(14) . . ?
C1DA C32 H32 116.8 . . ?
C1DA C32 C33 126(2) . . ?
C33 C32 H32 116.8 . . ?
C2DA C33 H33 121.9 . . ?
C32 C33 C2DA 116(2) . . ?
C32 C33 H33 121.9 . . ?
C35 N34 C42 121.7(14) . . ?
C35 N34 C5DA 119.2(15) . . ?
C42 N34 C5DA 118.1(15) . . ?
N34 C35 C36 122.0(15) . . ?
N34 C35 C44 123.6(16) . . ?
C36 C35 C44 114.3(15) . . ?
C37 C36 C35 122.7(14) . . ?
C45 C36 C35 114.3(13) . . ?
C45 C36 C37 122.8(14) . . ?
C14 C37 C36 117.9(14) . . ?
C14 C37 C38 122.0(13) . . ?
C36 C37 C38 120.0(13) . . ?
C19 C38 C20 107.6(13) . . ?
C3 C38 C19 109.0(14) . . ?
C3 C38 C20 113.7(14) . . ?
C3 C38 C37 114.7(12) . . ?
C37 C38 C19 106.3(13) . . ?
C37 C38 C20 105.0(14) . . ?
C3 C39 C45 120.6(13) . . ?
C40 C39 C3 117.9(13) . . ?
C40 C39 C45 121.2(12) . . ?
O11 C40 C15 116.6(14) . . ?
O11 C40 C39 120.7(12) . . ?
C15 C40 C39 122.5(14) . . ?
O11 C41 C46 118.6(13) . . ?
C4BA C41 O11 120.0(15) . . ?
C4BA C41 C46 121.3(15) . . ?
C4 C42 C46 118.4(17) . . ?
N34 C42 C4 123.3(16) . . ?
N34 C42 C46 117.7(15) . . ?
C14 C43 H43 119.3 . . ?
C44 C43 C14 121(2) . . ?
C44 C43 H43 119.3 . . ?
C35 C44 H44 118.9 . . ?
C43 C44 C35 122.3(19) . . ?
C43 C44 H44 118.9 . . ?
C36 C45 C39 120.8(13) . . ?
C36 C45 C46 122.2(14) . . ?
C46 C45 C39 115.8(13) . . ?
C42 C46 C41 117.4(14) . . ?
C45 C46 C41 121.6(14) . . ?
C45 C46 C42 121.0(15) . . ?
C7CA C47 H47 116.5 . . ?
C7CA C47 C58 127(2) . . ?
C58 C47 H47 116.5 . . ?
C5 C48 C8 118.9(14) . . ?
C5 C48 C60 120.5(13) . . ?
C60 C48 C8 120.6(13) . . ?
C29 C49 C27 107.0(14) . . ?
C8 C49 C27 111.7(14) . . ?
C8 C49 C29 107.5(14) . . ?
C8 C49 C51 114.1(13) . . ?
C51 C49 C27 108.9(14) . . ?
C51 C49 C29 107.4(15) . . ?
C6 N50 C28 120.3(16) . . ?
C6 N50 C60 120.1(15) . . ?
C60 N50 C28 119.1(14) . . ?
C52 C51 C49 119.6(15) . . ?
C56 C51 C49 117.2(15) . . ?
C56 C51 C52 123.2(16) . . ?
C5 C52 C51 122.3(15) . . ?
C53 C52 C5 122.1(16) . . ?
C53 C52 C51 115.6(16) . . ?
C52 C53 O16 118.9(16) . . ?
C52 C53 C54 126.9(17) . . ?
C54 C53 O16 114.1(15) . . ?
C53 C54 H54 122.7 . . ?
C55 C54 C53 114.5(19) . . ?
C55 C54 H54 122.7 . . ?
C54 C55 H55 117.4 . . ?
C54 C55 C56 125(2) . . ?
C56 C55 H55 117.4 . . ?
C51 C56 C55 114.4(19) . . ?
C51 C56 H56 122.8 . . ?
C55 C56 H56 122.8 . . ?
O16 C57 C7 124.6(16) . . ?
O16 C57 C58 117.7(16) . . ?
C58 C57 C7 117.7(17) . . ?
C47 C58 H58 121.7 . . ?
C57 C58 C47 116.6(19) . . ?
C57 C58 H58 121.7 . . ?
C18 C59 H59 119.6 . . ?
C18 C59 C60 121(2) . . ?
C60 C59 H59 119.6 . . ?
N50 C60 C48 120.1(13) . . ?
C59 C60 C48 119.5(16) . . ?
C59 C60 N50 120.4(16) . . ?
N34 C5DA H5DA 109.5 . . ?
N34 C5DA H5DB 109.5 . . ?
N34 C5DA H5DC 109.5 . . ?
H5DA C5DA H5DB 109.5 . . ?
H5DA C5DA H5DC 109.5 . . ?
H5DB C5DA H5DC 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
O2 C21 C26 C2BA -179.3(18) . . . . ?
O2 C21 C26 C8CA 4(3) . . . . ?
O2 C22 C23 C24 -174.3(16) . . . . ?
O2 C22 C23 C8CA 6(2) . . . . ?
O2 C22 C3BA C9CA 177.9(17) . . . . ?
C5 C7 C57 O16 -1(3) . . . . ?
C5 C7 C57 C58 177.2(18) . . . . ?
C5 C48 C60 N50 -0(3) . . . . ?
C5 C48 C60 C59 -179.9(18) . . . . ?
C5 C52 C53 O16 -1(3) . . . . ?
C5 C52 C53 C54 -177.8(19) . . . . ?
C1CA N1CA C4AA C3CA -172(2) . . . . ?
C1CA N1CA C4AA C6AA 8(3) . . . . ?
C0CA C5AA C0AA C8BA -116(2) . . . . ?
C0CA C5AA C0AA C8AA 67(2) . . . . ?
C0CA C5AA C4CA C1 -58(2) . . . . ?
C0CA C5AA C4CA C3CA 118.1(19) . . . . ?
C7BA C5AA C0AA C8BA 124(2) . . . . ?
C7BA C5AA C0AA C8AA -53(3) . . . . ?
C7BA C5AA C4CA C1 61(3) . . . . ?
C7BA C5AA C4CA C3CA -123(2) . . . . ?
C10 C25 C31 C1DA -60(2) . . . . ?
C10 C25 C31 C2CA 123.5(18) . . . . ?
C11 C25 C31 C1DA 60(2) . . . . ?
C11 C25 C31 C2CA -116.4(19) . . . . ?
C12 N8CA C2DA C2CA 177.1(18) . . . . ?
C12 N8CA C2DA C33 -9(3) . . . . ?
C12 N8CA C2BA C6CA 11(3) . . . . ?
C12 N8CA C2BA C26 -175.7(19) . . . . ?
C27 C49 C51 C52 -121.6(18) . . . . ?
C27 C49 C51 C56 58(2) . . . . ?
C28 N50 C60 C48 -173.2(17) . . . . ?
C28 N50 C60 C59 6(3) . . . . ?
C29 C49 C51 C52 122.9(18) . . . . ?
C29 C49 C51 C56 -58(2) . . . . ?
C1 C5CA C6AA C4AA 2(4) . . . . ?
O0AA C9AA C8BA C5BA -2(3) . . . . ?
O0AA C9AA C8BA C0AA 177.0(18) . . . . ?
O0AA C1BA C1AA C2AA 175(2) . . . . ?
C4DA C3DA C21 O2 178.7(18) . . . . ?
C4DA C3DA C21 C26 -2(3) . . . . ?
C4DA C6CA C2BA N8CA 180(2) . . . . ?
C4DA C6CA C2BA C26 6(3) . . . . ?
C3DA C4DA C6CA C2BA -9(4) . . . . ?
C3DA C21 C26 C2BA 1(3) . . . . ?
C3DA C21 C26 C8CA -175.4(17) . . . . ?
C6CA C4DA C3DA C21 6(4) . . . . ?
N8CA C2DA C2CA C8CA -2(3) . . . . ?
N8CA C2DA C2CA C31 176.5(17) . . . . ?
N8CA C2DA C33 C32 -176(2) . . . . ?
C1DA C32 C33 C2DA 1(4) . . . . ?
C9 C0BA C15 C40 3(3) . . . . ?
C9 C3 C38 C19 -59(2) . . . . ?
C9 C3 C38 C20 62(2) . . . . ?
C9 C3 C38 C37 -177.5(16) . . . . ?
C9 C3 C39 C40 -1(2) . . . . ?
C9 C3 C39 C45 173.1(17) . . . . ?
C0BA C9 C3 C38 -177.2(19) . . . . ?
C0BA C9 C3 C39 5(3) . . . . ?
C0BA C15 C40 O11 176.0(18) . . . . ?
C0BA C15 C40 C39 1(3) . . . . ?
O11 C41 C46 C42 179.5(17) . . . . ?
O11 C41 C46 C45 0(3) . . . . ?
C4BA C13 C4 C42 4(4) . . . . ?
C4BA C41 C46 C42 -2(3) . . . . ?
C4BA C41 C46 C45 178.3(18) . . . . ?
C13 C4BA C41 O11 177.2(18) . . . . ?
C13 C4BA C41 C46 -1(3) . . . . ?
C13 C4 C42 N34 -178(2) . . . . ?
C13 C4 C42 C46 -7(3) . . . . ?
C14 C37 C38 C19 58(2) . . . . ?
C14 C37 C38 C20 -55(2) . . . . ?
C14 C37 C38 C3 179.0(17) . . . . ?
C14 C43 C44 C35 -3(4) . . . . ?
O16 C53 C54 C55 -174(2) . . . . ?
O16 C57 C58 C47 -178.4(18) . . . . ?
C17 C18 C59 C60 1(3) . . . . ?
C17 C8 C48 C5 176.5(16) . . . . ?
C17 C8 C48 C60 -4(2) . . . . ?
C17 C8 C49 C27 -52(2) . . . . ?
C17 C8 C49 C29 65(2) . . . . ?
C17 C8 C49 C51 -176.0(17) . . . . ?
C18 C17 C8 C48 6(3) . . . . ?
C18 C17 C8 C49 178.6(19) . . . . ?
C18 C59 C60 C48 1(3) . . . . ?
C18 C59 C60 N50 -178.2(19) . . . . ?
C2DA N8CA C2BA C6CA -175(2) . . . . ?
C2DA N8CA C2BA C26 -2(3) . . . . ?
C2DA C2CA C8CA C23 -178.3(17) . . . . ?
C2DA C2CA C8CA C26 -0(2) . . . . ?
C2DA C2CA C31 C1DA -2(3) . . . . ?
C2DA C2CA C31 C25 175.1(17) . . . . ?
C2CA C2DA C33 C32 -2(3) . . . . ?
C3 C9 C0BA C15 -6(3) . . . . ?
C3 C39 C40 O11 -176.5(14) . . . . ?
C3 C39 C40 C15 -1(3) . . . . ?
C3 C39 C45 C36 8(2) . . . . ?
C3 C39 C45 C46 175.9(16) . . . . ?
C4 C42 C46 C41 6(3) . . . . ?
C4 C42 C46 C45 -174.5(18) . . . . ?
C7CA C6 C7 C5 -178.1(18) . . . . ?
C7CA C6 C7 C57 0(3) . . . . ?
C7CA C6 N50 C28 -8(3) . . . . ?
C7CA C6 N50 C60 -179.5(19) . . . . ?
C7CA C47 C58 C57 -6(4) . . . . ?
C6 C7CA C47 C58 5(4) . . . . ?
C6 C7 C57 O16 -178.9(18) . . . . ?
C6 C7 C57 C58 -1(3) . . . . ?
C6 N50 C60 C48 -1(3) . . . . ?
C6 N50 C60 C59 178.1(19) . . . . ?
C7 C5 C48 C8 -177.3(16) . . . . ?
C7 C5 C48 C60 3(3) . . . . ?
C7 C5 C52 C51 177.7(18) . . . . ?
C7 C5 C52 C53 -3(3) . . . . ?
C7 C6 N50 C28 172.3(19) . . . . ?
C7 C6 N50 C60 1(3) . . . . ?
C7 C57 C58 C47 4(3) . . . . ?
C8 C17 C18 C59 -5(3) . . . . ?
C8 C48 C60 N50 179.7(16) . . . . ?
C8 C48 C60 C59 0(3) . . . . ?
C8 C49 C51 C52 4(2) . . . . ?
C8 C49 C51 C56 -176.5(17) . . . . ?
C9BA C7AA C9AA O0AA -176(2) . . . . ?
C9BA C7AA C9AA C8BA 5(4) . . . . ?
C7AA C9BA C8AA C0AA -6(4) . . . . ?
C7AA C9AA C8BA C5BA 177(2) . . . . ?
C7AA C9AA C8BA C0AA -4(3) . . . . ?
C9AA O0AA C1BA C6BA -10(3) . . . . ?
C9AA O0AA C1BA C1AA 179(2) . . . . ?
C9AA C8BA C5BA C6BA 3(3) . . . . ?
C9AA C8BA C5BA C3CA 177.5(18) . . . . ?
C9AA C8BA C0AA C5AA -179.3(19) . . . . ?
C9AA C8BA C0AA C8AA -2(3) . . . . ?
C8BA C5BA C6BA C0DA -179.0(18) . . . . ?
C8BA C5BA C6BA C1BA -7(3) . . . . ?
C8BA C5BA C3CA C4AA 178.8(18) . . . . ?
C8BA C5BA C3CA C4CA 3(3) . . . . ?
C8BA C0AA C8AA C9BA 7(3) . . . . ?
C5BA C8BA C0AA C5AA -0(3) . . . . ?
C5BA C8BA C0AA C8AA 177.3(19) . . . . ?
C5BA C6BA C0DA N1CA -3(3) . . . . ?
C5BA C6BA C0DA C3AA 175.3(18) . . . . ?
C5BA C6BA C1BA O0AA 11(4) . . . . ?
C5BA C6BA C1BA C1AA -179(2) . . . . ?
C5BA C3CA C4CA C1 172.9(18) . . . . ?
C5BA C3CA C4CA C5AA -3(3) . . . . ?
C6BA C5BA C3CA C4AA -7(3) . . . . ?
C6BA C5BA C3CA C4CA 177.8(18) . . . . ?
C6BA C0DA N1CA C1CA 171(2) . . . . ?
C6BA C0DA N1CA C4AA -1(3) . . . . ?
C6BA C0DA C3AA C2AA 3(3) . . . . ?
C6BA C1BA C1AA C2AA 5(4) . . . . ?
C0DA C6BA C1BA O0AA -178(2) . . . . ?
C0DA C6BA C1BA C1AA -7(4) . . . . ?
C0DA N1CA C4AA C3CA 0(3) . . . . ?
C0DA N1CA C4AA C6AA -179(2) . . . . ?
N1CA C0DA C3AA C2AA -179(3) . . . . ?
N1CA C4AA C3CA C5BA 3(3) . . . . ?
N1CA C4AA C3CA C4CA 178.8(18) . . . . ?
N1CA C4AA C6AA C5CA -179(2) . . . . ?
C5AA C0AA C8AA C9BA -176(2) . . . . ?
C0AA C8BA C5BA C6BA -176.4(18) . . . . ?
C0AA C8BA C5BA C3CA -1(3) . . . . ?
C0AA C5AA C4CA C1 -174.6(19) . . . . ?
C0AA C5AA C4CA C3CA 1(3) . . . . ?
C1BA O0AA C9AA C7AA -173(2) . . . . ?
C1BA O0AA C9AA C8BA 6(3) . . . . ?
C1BA C6BA C0DA N1CA -175(2) . . . . ?
C1BA C6BA C0DA C3AA 3(3) . . . . ?
C1BA C1AA C2AA C3AA 2(5) . . . . ?
C1AA C2AA C3AA C0DA -6(5) . . . . ?
C3AA C0DA N1CA C1CA -6(3) . . . . ?
C3AA C0DA N1CA C4AA -178(2) . . . . ?
C4AA C3CA C4CA C1 -3(3) . . . . ?
C4AA C3CA C4CA C5AA -178.8(19) . . . . ?
C3CA C5BA C6BA C0DA 6(3) . . . . ?
C3CA C5BA C6BA C1BA 178(2) . . . . ?
C3CA C4AA C6AA C5CA 2(4) . . . . ?
C4CA C1 C5CA C6AA -7(4) . . . . ?
C4CA C5AA C0AA C8BA 0(3) . . . . ?
C4CA C5AA C0AA C8AA -177.2(19) . . . . ?
C5CA C1 C4CA C5AA -177(2) . . . . ?
C5CA C1 C4CA C3CA 6(3) . . . . ?
C6AA C4AA C3CA C5BA -177.3(19) . . . . ?
C6AA C4AA C3CA C4CA -2(3) . . . . ?
C8AA C9BA C7AA C9AA -0(4) . . . . ?
C21 O2 C22 C23 -6(3) . . . . ?
C21 O2 C22 C3BA -176.5(18) . . . . ?
C21 C26 C2BA C6CA -3(3) . . . . ?
C21 C26 C2BA N8CA -177(2) . . . . ?
C21 C26 C8CA C2CA 178.1(16) . . . . ?
C21 C26 C8CA C23 -4(3) . . . . ?
C22 O2 C21 C3DA -179.9(17) . . . . ?
C22 O2 C21 C26 1(3) . . . . ?
C22 C23 C24 C25 -174.6(16) . . . . ?
C22 C23 C24 C30 -2(3) . . . . ?
C22 C23 C8CA C2CA 177.1(15) . . . . ?
C22 C23 C8CA C26 -1(2) . . . . ?
C23 C22 C3BA C9CA 8(3) . . . . ?
C23 C24 C25 C10 -121.2(19) . . . . ?
C23 C24 C25 C11 117(2) . . . . ?
C23 C24 C25 C31 -8(3) . . . . ?
C23 C24 C30 C9CA 4(3) . . . . ?
C24 C23 C8CA C2CA -3(3) . . . . ?
C24 C23 C8CA C26 178.9(17) . . . . ?
C24 C25 C31 C1DA -174.9(18) . . . . ?
C24 C25 C31 C2CA 8(3) . . . . ?
C25 C24 C30 C9CA 176.3(18) . . . . ?
C2BA N8CA C2DA C2CA 3(3) . . . . ?
C2BA N8CA C2DA C33 178(2) . . . . ?
C2BA C26 C8CA C2CA 1(2) . . . . ?
C2BA C26 C8CA C23 179.4(16) . . . . ?
C8CA C2CA C31 C1DA 176.9(16) . . . . ?
C8CA C2CA C31 C25 -6(3) . . . . ?
C8CA C23 C24 C25 6(3) . . . . ?
C8CA C23 C24 C30 178.1(17) . . . . ?
C8CA C26 C2BA C6CA 173.6(18) . . . . ?
C8CA C26 C2BA N8CA 0(3) . . . . ?
C3BA C9CA C30 C24 -0(3) . . . . ?
C3BA C22 C23 C24 -4(3) . . . . ?
C3BA C22 C23 C8CA 175.4(19) . . . . ?
C30 C9CA C3BA C22 -5(3) . . . . ?
C30 C24 C25 C10 67(2) . . . . ?
C30 C24 C25 C11 -55(2) . . . . ?
C30 C24 C25 C31 -179.9(17) . . . . ?
C31 C1DA C32 C33 -1(4) . . . . ?
C31 C2CA C8CA C23 3(2) . . . . ?
C31 C2CA C8CA C26 -178.7(15) . . . . ?
C32 C1DA C31 C2CA 1(3) . . . . ?
C32 C1DA C31 C25 -176(2) . . . . ?
C33 C2DA C2CA C8CA -176.5(17) . . . . ?
C33 C2DA C2CA C31 2(3) . . . . ?
N34 C35 C36 C37 -179.7(17) . . . . ?
N34 C35 C36 C45 -3(3) . . . . ?
N34 C35 C44 C43 -179(2) . . . . ?
N34 C42 C46 C41 177.9(17) . . . . ?
N34 C42 C46 C45 -3(3) . . . . ?
C35 N34 C42 C4 -179.9(19) . . . . ?
C35 N34 C42 C46 9(3) . . . . ?
C35 C36 C37 C14 1(3) . . . . ?
C35 C36 C37 C38 179.0(16) . . . . ?
C35 C36 C45 C39 176.0(16) . . . . ?
C35 C36 C45 C46 9(2) . . . . ?
C36 C35 C44 C43 -0(3) . . . . ?
C36 C37 C38 C19 -119.4(16) . . . . ?
C36 C37 C38 C20 126.8(16) . . . . ?
C36 C37 C38 C3 1(2) . . . . ?
C36 C45 C46 C41 172.8(17) . . . . ?
C36 C45 C46 C42 -7(3) . . . . ?
C37 C14 C43 C44 6(4) . . . . ?
C37 C36 C45 C39 -7(3) . . . . ?
C37 C36 C45 C46 -174.4(17) . . . . ?
C38 C3 C39 C40 -178.8(16) . . . . ?
C38 C3 C39 C45 -4(2) . . . . ?
C39 C3 C38 C19 118.8(16) . . . . ?
C39 C3 C38 C20 -121.2(16) . . . . ?
C39 C3 C38 C37 -0(2) . . . . ?
C39 C45 C46 C41 5(2) . . . . ?
C39 C45 C46 C42 -174.1(17) . . . . ?
C40 O11 C41 C4BA -179.6(17) . . . . ?
C40 O11 C41 C46 -1(2) . . . . ?
C40 C39 C45 C36 -177.4(16) . . . . ?
C40 C39 C45 C46 -10(2) . . . . ?
C41 O11 C40 C15 -178.4(18) . . . . ?
C41 O11 C40 C39 -3(2) . . . . ?
C41 C4BA C13 C4 0(3) . . . . ?
C42 N34 C35 C36 -6(3) . . . . ?
C42 N34 C35 C44 173(2) . . . . ?
C43 C14 C37 C36 -5(3) . . . . ?
C43 C14 C37 C38 177.5(19) . . . . ?
C44 C35 C36 C37 1(3) . . . . ?
C44 C35 C36 C45 177.9(17) . . . . ?
C45 C36 C37 C14 -175.2(18) . . . . ?
C45 C36 C37 C38 3(3) . . . . ?
C45 C39 C40 O11 9(2) . . . . ?
C45 C39 C40 C15 -176.0(18) . . . . ?
C47 C7CA C6 C7 -2(3) . . . . ?
C47 C7CA C6 N50 178(2) . . . . ?
C48 C5 C7 C6 -4(3) . . . . ?
C48 C5 C7 C57 178.0(16) . . . . ?
C48 C5 C52 C51 3(3) . . . . ?
C48 C5 C52 C53 -176.8(19) . . . . ?
C48 C8 C49 C27 120.1(17) . . . . ?
C48 C8 C49 C29 -122.9(17) . . . . ?
C48 C8 C49 C51 -4(2) . . . . ?
C49 C8 C48 C5 4(3) . . . . ?
C49 C8 C48 C60 -176.5(16) . . . . ?
C49 C51 C52 C5 -4(3) . . . . ?
C49 C51 C52 C53 176.5(16) . . . . ?
C49 C51 C56 C55 -179.4(18) . . . . ?
N50 C6 C7 C5 2(3) . . . . ?
N50 C6 C7 C57 -179.9(19) . . . . ?
C51 C52 C53 O16 178.4(16) . . . . ?
C51 C52 C53 C54 2(3) . . . . ?
C52 C5 C7 C6 -178.0(16) . . . . ?
C52 C5 C7 C57 4(3) . . . . ?
C52 C5 C48 C8 -3(3) . . . . ?
C52 C5 C48 C60 177.0(17) . . . . ?
C52 C51 C56 C55 0(3) . . . . ?
C52 C53 C54 C55 2(3) . . . . ?
C53 O16 C57 C7 -3(3) . . . . ?
C53 O16 C57 C58 178.7(18) . . . . ?
C53 C54 C55 C56 -6(4) . . . . ?
C54 C55 C56 C51 5(4) . . . . ?
C56 C51 C52 C5 176.8(18) . . . . ?
C56 C51 C52 C53 -3(3) . . . . ?
C57 O16 C53 C52 4(3) . . . . ?
C57 O16 C53 C54 -178.7(17) . . . . ?
C5DA N34 C35 C36 -174.6(19) . . . . ?
C5DA N34 C35 C44 4(3) . . . . ?
C5DA N34 C42 C4 -11(3) . . . . ?
C5DA N34 C42 C46 177.5(19) . . . . ?

_olex2_exptl_crystal_mounting_method 'Kapton loop'
_olex2_submission_original_sample_id D8V1061
_olex2_submission_special_instructions 'No special instructions were received'



# start Validation Reply Form
_vrf_RFACG01_mo_d8v1061m_0ma     
;
PROBLEM: The value of the R factor is > 0.20
RESPONSE: Many crystals from different crystallization trials have been tested, yet 
the data quality is low, but sufficient to confirm the 
 the molecular structure and give the overall molecular geometry. The low
data quality is reflected in the high R-factors.  

;

_vrf_DIFMX01_mo_d8v1061m_0ma     
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The residual density can be lowered by refining 
the C, N and O atoms anisotropically. However, given the poor 
resolution and low quality of the measurements, such an approach
will in our opinion be an over-parameterization. 
;

_vrf_GOODF01_mo_d8v1061m_0ma     
;
PROBLEM: The least squares goodness of fit parameter lies
RESPONSE: The standard uncertainties of the high-angle reflections
are underestimated, and this causes a larger goodness of fit. Probably
the fairly bad model agreement also contributes to the large goodness of fit. 
A change of the weighting scheme to allow a goodness of fit close to unity
would mask this problem, but probably not lead to a more realistic model
or more realistic variances.
;

_vrf_PLAT113_mo_d8v1061m_0ma     
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/n Check 
RESPONSE: The crystals show pseudo-symmetry, and can be approximated 
as belonging to the monoclinic spacegroup P21/n (Zprime =1, V=1913 A^3). 
However, as revealed by additional peaks in the residual electron 
density maps, and by 
analysis of synthetic precession images, the structure is better described 
as a structure 
with four molecules and four PF6 units in the asymmetric unit in the space
 group P-1 (V=3828 A^3). 
The PF6 units fits perfectly to the symmetry of the smaller cell, whereas 
the triangulenium units 
show deviations in the positions. 
To keep the data to parameter ratio reasonable, the triangulenium units
 were refined using isotropic displacement parameters. 

;
####################################################################### 
# 
# 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_mo_d8v1104_0ma
_database_code_depnum_ccdc_archive 'CCDC 1557678'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT222_mo_d8v1104_0ma      
;
PROBLEM: Non-Solvent Resd 1   H Uiso(max)/Uiso(min) Range        4.6 Ratio
RESPONSE: The data quality was sufficiently good to allow the refinement of H atom positions and Uiso, however in a few cases this gives rise to somewhat large Uiso values and bond angles.
;
_vrf_PLAT391_mo_d8v1104_0ma      
;
PROBLEM: Deviating Methyl C24     H-C-H Bond Angle ......        118 Degree
RESPONSE: The data quality was sufficiently good to allow the refinement of H atom positions and Uiso, however in a few cases this gives rise to somewhat large Uiso values and bond angles.
;
# Added during the CSD deposition process: Wednesday 21 June 2017 06:30 PM
# end Validation Reply Form

_audit_creation_date             2016-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
'4,8,12,12-tetramethyl-8,12-dihydrobenzo[8,1]isoquinolino[3,4,5,6-klmn]acridinium hexafluorophosphate'
_chemical_formula_moiety         'C24 H21 N2, F6 P'
_chemical_formula_sum            'C24 H21 F6 N2 P'
_chemical_formula_weight         482.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x+1/2, -y, -z+1/2'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x-1/2, y, z-1/2'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   14.5591(8)
_cell_length_b                   21.6499(15)
_cell_length_c                   13.0273(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4106.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3699
_cell_measurement_temperature    123
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.93.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'from ethanol/CH3CN'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29608
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      123
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                2560
_reflns_number_total             3894
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0409P)²+1.4705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1015
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
P1 P 0.44074(4) 0.34549(3) 0.00899(5) 0.02029(18) Uani 1 1 d . . .
F2 F 0.36639(10) 0.39401(7) 0.04890(12) 0.0362(4) Uani 1 1 d . . .
F1 F 0.36494(10) 0.31628(7) -0.06492(12) 0.0385(4) Uani 1 1 d . . .
F6 F 0.51547(10) 0.37485(8) 0.08356(12) 0.0403(4) Uani 1 1 d . . .
F4 F 0.47027(10) 0.39236(7) -0.07879(12) 0.0402(4) Uani 1 1 d . . .
F3 F 0.41111(12) 0.29845(8) 0.09755(12) 0.0459(5) Uani 1 1 d . . .
F5 F 0.51375(11) 0.29699(8) -0.03195(13) 0.0485(5) Uani 1 1 d . . .
C8 C 0.62406(15) 0.54837(11) 0.52209(18) 0.0161(5) Uani 1 1 d . . .
N2 N 0.66618(12) 0.60202(9) 0.36610(15) 0.0181(5) Uani 1 1 d . . .
N1 N 0.57968(12) 0.49639(9) 0.67883(15) 0.0174(5) Uani 1 1 d . . .
C11 C 0.63522(15) 0.49129(11) 0.47322(18) 0.0165(5) Uani 1 1 d . . .
C12 C 0.60455(17) 0.32497(13) 0.5350(2) 0.0239(6) Uani 1 1 d . . .
C13 C 0.67249(15) 0.43230(12) 0.31611(19) 0.0193(6) Uani 1 1 d . . .
C14 C 0.61603(15) 0.43557(11) 0.52828(18) 0.0164(5) Uani 1 1 d . . .
C15 C 0.59654(15) 0.55118(11) 0.62786(19) 0.0170(5) Uani 1 1 d . . .
C16 C 0.58393(14) 0.43957(11) 0.63083(18) 0.0171(6) Uani 1 1 d . . .
C17 C 0.67138(15) 0.54653(12) 0.31398(18) 0.0184(6) Uani 1 1 d . . .
C18 C 0.55750(17) 0.38494(12) 0.6819(2) 0.0200(6) Uani 1 1 d . . .
C19 C 0.66117(14) 0.48966(11) 0.36776(18) 0.0161(6) Uani 1 1 d . . .
C20 C 0.68555(17) 0.43296(13) 0.2115(2) 0.0232(6) Uani 1 1 d . . .
C21 C 0.64282(15) 0.60483(11) 0.46888(19) 0.0188(6) Uani 1 1 d . . .
C22 C 0.62832(15) 0.37697(11) 0.48105(18) 0.0176(5) Uani 1 1 d . . .
C23 C 0.63554(17) 0.66105(12) 0.5201(2) 0.0237(6) Uani 1 1 d . . .
C24 C 0.6880(2) 0.66049(13) 0.3143(2) 0.0283(7) Uani 1 1 d . . .
C25 C 0.67776(16) 0.37258(11) 0.37754(19) 0.0198(6) Uani 1 1 d . . .
C26 C 0.56802(17) 0.32923(13) 0.6335(2) 0.0248(6) Uani 1 1 d . . .
C27 C 0.78047(18) 0.36228(14) 0.4044(2) 0.0269(7) Uani 1 1 d . . .
C28 C 0.5632(2) 0.50012(14) 0.7908(2) 0.0254(6) Uani 1 1 d . . .
C29 C 0.58831(17) 0.60789(12) 0.6761(2) 0.0229(6) Uani 1 1 d . . .
C30 C 0.60865(18) 0.66116(13) 0.6217(2) 0.0260(6) Uani 1 1 d . . .
C31 C 0.68889(17) 0.48875(13) 0.1579(2) 0.0234(6) Uani 1 1 d . . .
C32 C 0.6443(2) 0.31701(13) 0.3139(2) 0.0276(6) Uani 1 1 d . . .
C33 C 0.68431(17) 0.54457(13) 0.2069(2) 0.0212(6) Uani 1 1 d . . .
H31 H 0.6929(16) 0.4880(10) 0.0811(19) 0.020(6) Uiso 1 1 d . . .
H33 H 0.6871(16) 0.5809(12) 0.1699(18) 0.023(7) Uiso 1 1 d . . .
H29 H 0.5695(15) 0.6094(11) 0.7467(19) 0.017(6) Uiso 1 1 d . . .
H26 H 0.5499(15) 0.2926(11) 0.6673(17) 0.015(6) Uiso 1 1 d . . .
H27A H 0.8091(16) 0.3956(12) 0.446(2) 0.028(7) Uiso 1 1 d . . .
H30 H 0.6016(16) 0.7016(12) 0.6561(19) 0.029(7) Uiso 1 1 d . . .
H23 H 0.6496(16) 0.6993(12) 0.4857(19) 0.027(7) Uiso 1 1 d . . .
H18 H 0.5295(16) 0.3872(11) 0.7478(19) 0.025(7) Uiso 1 1 d . . .
H12 H 0.6139(16) 0.2862(12) 0.5077(19) 0.023(7) Uiso 1 1 d . . .
H32A H 0.6845(19) 0.3095(13) 0.251(2) 0.042(8) Uiso 1 1 d . . .
H32B H 0.6472(17) 0.2783(13) 0.351(2) 0.034(8) Uiso 1 1 d . . .
H27B H 0.7847(17) 0.3244(13) 0.445(2) 0.034(8) Uiso 1 1 d . . .
H20 H 0.6892(17) 0.3954(12) 0.1755(19) 0.025(7) Uiso 1 1 d . . .
H28A H 0.502(2) 0.5162(12) 0.806(2) 0.039(8) Uiso 1 1 d . . .
H28B H 0.575(2) 0.4606(17) 0.819(3) 0.069(12) Uiso 1 1 d . . .
H24A H 0.720(2) 0.6517(15) 0.255(3) 0.060(11) Uiso 1 1 d . . .
H24B H 0.733(2) 0.6826(16) 0.355(3) 0.069(11) Uiso 1 1 d . . .
H32C H 0.5807(19) 0.3228(13) 0.290(2) 0.036(8) Uiso 1 1 d . . .
H27C H 0.8179(18) 0.3581(12) 0.341(2) 0.034(8) Uiso 1 1 d . . .
H28C H 0.610(2) 0.5274(14) 0.820(2) 0.051(10) Uiso 1 1 d . . .
H24C H 0.636(2) 0.6882(14) 0.309(2) 0.052(10) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F2 1.5954(15) . ?
P1 F1 1.5954(16) . ?
P1 F6 1.5910(16) . ?
P1 F4 1.5881(16) . ?
P1 F3 1.5983(16) . ?
P1 F5 1.5865(16) . ?
C8 C11 1.400(3) . ?
C8 C15 1.436(3) . ?
C8 C21 1.431(3) . ?
N2 C17 1.382(3) . ?
N2 C21 1.383(3) . ?
N2 C24 1.470(3) . ?
N1 C15 1.382(3) . ?
N1 C16 1.381(3) . ?
N1 C28 1.480(3) . ?
C11 C14 1.431(3) . ?
C11 C19 1.425(3) . ?
C12 C22 1.372(3) . ?
C12 C26 1.392(4) . ?
C12 H12 0.92(3) . ?
C13 C19 1.422(3) . ?
C13 C20 1.376(3) . ?
C13 C25 1.522(3) . ?
C14 C16 1.418(3) . ?
C14 C22 1.421(3) . ?
C15 C29 1.385(3) . ?
C16 C18 1.411(3) . ?
C17 C19 1.424(3) . ?
C17 C33 1.408(3) . ?
C18 C26 1.370(4) . ?
C18 H18 0.95(2) . ?
C20 C31 1.396(4) . ?
C20 H20 0.94(3) . ?
C21 C23 1.392(3) . ?
C22 C25 1.532(3) . ?
C23 C30 1.380(4) . ?
C23 H23 0.96(3) . ?
C24 H24A 0.92(3) . ?
C24 H24B 0.97(3) . ?
C24 H24C 0.97(3) . ?
C25 C27 1.552(3) . ?
C25 C32 1.540(4) . ?
C26 H26 0.95(2) . ?
C27 H27A 1.00(3) . ?
C27 H27B 0.98(3) . ?
C27 H27C 1.00(3) . ?
C28 H28A 0.97(3) . ?
C28 H28B 0.95(4) . ?
C28 H28C 0.97(3) . ?
C29 C30 1.386(4) . ?
C29 H29 0.96(2) . ?
C30 H30 0.99(3) . ?
C31 C33 1.368(4) . ?
C31 H31 1.00(2) . ?
C32 H32A 1.02(3) . ?
C32 H32B 0.97(3) . ?
C32 H32C 0.98(3) . ?
C33 H33 0.92(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 P1 F3 90.07(9) . . ?
F1 P1 F2 89.33(8) . . ?
F1 P1 F3 89.78(9) . . ?
F6 P1 F2 90.12(9) . . ?
F6 P1 F1 179.37(10) . . ?
F6 P1 F3 89.91(9) . . ?
F4 P1 F2 89.87(9) . . ?
F4 P1 F1 90.34(9) . . ?
F4 P1 F6 89.96(9) . . ?
F4 P1 F3 179.86(11) . . ?
F5 P1 F2 179.20(10) . . ?
F5 P1 F1 89.89(9) . . ?
F5 P1 F6 90.66(9) . . ?
F5 P1 F4 89.97(9) . . ?
F5 P1 F3 90.10(10) . . ?
C11 C8 C15 120.4(2) . . ?
C11 C8 C21 120.8(2) . . ?
C21 C8 C15 118.8(2) . . ?
C17 N2 C21 121.8(2) . . ?
C17 N2 C24 120.7(2) . . ?
C21 N2 C24 117.4(2) . . ?
C15 N1 C28 117.1(2) . . ?
C16 N1 C15 122.6(2) . . ?
C16 N1 C28 120.1(2) . . ?
C8 C11 C14 119.6(2) . . ?
C8 C11 C19 119.4(2) . . ?
C19 C11 C14 120.9(2) . . ?
C22 C12 C26 121.0(3) . . ?
C22 C12 H12 120.8(16) . . ?
C26 C12 H12 118.3(16) . . ?
C19 C13 C25 119.9(2) . . ?
C20 C13 C19 118.4(2) . . ?
C20 C13 C25 121.5(2) . . ?
C16 C14 C11 119.0(2) . . ?
C16 C14 C22 120.3(2) . . ?
C22 C14 C11 120.7(2) . . ?
N1 C15 C8 118.3(2) . . ?
N1 C15 C29 121.9(2) . . ?
C29 C15 C8 119.8(2) . . ?
N1 C16 C14 119.7(2) . . ?
N1 C16 C18 121.4(2) . . ?
C18 C16 C14 118.9(2) . . ?
N2 C17 C19 120.3(2) . . ?
N2 C17 C33 121.3(2) . . ?
C33 C17 C19 118.4(2) . . ?
C16 C18 H18 120.0(15) . . ?
C26 C18 C16 119.4(2) . . ?
C26 C18 H18 120.6(15) . . ?
C13 C19 C11 120.6(2) . . ?
C13 C19 C17 120.7(2) . . ?
C17 C19 C11 118.7(2) . . ?
C13 C20 C31 120.6(3) . . ?
C13 C20 H20 119.6(15) . . ?
C31 C20 H20 119.7(15) . . ?
N2 C21 C8 118.6(2) . . ?
N2 C21 C23 121.4(2) . . ?
C23 C21 C8 120.0(2) . . ?
C12 C22 C14 118.6(2) . . ?
C12 C22 C25 121.3(2) . . ?
C14 C22 C25 119.7(2) . . ?
C21 C23 H23 120.8(15) . . ?
C30 C23 C21 118.9(3) . . ?
C30 C23 H23 120.3(15) . . ?
N2 C24 H24A 109(2) . . ?
N2 C24 H24B 109(2) . . ?
N2 C24 H24C 113.1(18) . . ?
H24A C24 H24B 103(3) . . ?
H24A C24 H24C 117(3) . . ?
H24B C24 H24C 105(3) . . ?
C13 C25 C22 112.7(2) . . ?
C13 C25 C27 106.8(2) . . ?
C13 C25 C32 111.4(2) . . ?
C22 C25 C27 105.3(2) . . ?
C22 C25 C32 111.9(2) . . ?
C32 C25 C27 108.3(2) . . ?
C12 C26 H26 118.7(14) . . ?
C18 C26 C12 121.7(3) . . ?
C18 C26 H26 119.6(14) . . ?
C25 C27 H27A 115.0(14) . . ?
C25 C27 H27B 107.6(15) . . ?
C25 C27 H27C 110.7(15) . . ?
H27A C27 H27B 107(2) . . ?
H27A C27 H27C 107(2) . . ?
H27B C27 H27C 110(2) . . ?
N1 C28 H28A 111.7(16) . . ?
N1 C28 H28B 108(2) . . ?
N1 C28 H28C 107.5(18) . . ?
H28A C28 H28B 114(3) . . ?
H28A C28 H28C 110(2) . . ?
H28B C28 H28C 105(3) . . ?
C15 C29 C30 119.1(2) . . ?
C15 C29 H29 119.3(14) . . ?
C30 C29 H29 121.5(14) . . ?
C23 C30 C29 123.4(3) . . ?
C23 C30 H30 117.7(15) . . ?
C29 C30 H30 118.9(15) . . ?
C20 C31 H31 119.2(14) . . ?
C33 C31 C20 121.9(2) . . ?
C33 C31 H31 118.8(14) . . ?
C25 C32 H32A 111.9(16) . . ?
C25 C32 H32B 112.9(16) . . ?
C25 C32 H32C 111.6(16) . . ?
H32A C32 H32B 104(2) . . ?
H32A C32 H32C 108(2) . . ?
H32B C32 H32C 108(2) . . ?
C17 C33 H33 119.8(16) . . ?
C31 C33 C17 119.7(3) . . ?
C31 C33 H33 120.5(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C11 C14 C16 1.5(3) . . . . ?
C8 C11 C14 C22 -178.9(2) . . . . ?
C8 C11 C19 C13 -179.7(2) . . . . ?
C8 C11 C19 C17 -2.5(3) . . . . ?
C8 C15 C29 C30 -1.3(4) . . . . ?
C8 C21 C23 C30 -1.1(4) . . . . ?
N2 C17 C19 C11 7.1(3) . . . . ?
N2 C17 C19 C13 -175.8(2) . . . . ?
N2 C17 C33 C31 -179.8(2) . . . . ?
N2 C21 C23 C30 177.6(2) . . . . ?
N1 C15 C29 C30 178.2(2) . . . . ?
N1 C16 C18 C26 -176.1(2) . . . . ?
C11 C8 C15 N1 -1.3(3) . . . . ?
C11 C8 C15 C29 178.1(2) . . . . ?
C11 C8 C21 N2 4.3(3) . . . . ?
C11 C8 C21 C23 -177.0(2) . . . . ?
C11 C14 C16 N1 -5.9(3) . . . . ?
C11 C14 C16 C18 174.6(2) . . . . ?
C11 C14 C22 C12 -176.7(2) . . . . ?
C11 C14 C22 C25 10.5(3) . . . . ?
C12 C22 C25 C13 162.8(2) . . . . ?
C12 C22 C25 C27 -81.1(3) . . . . ?
C12 C22 C25 C32 36.3(3) . . . . ?
C13 C20 C31 C33 3.5(4) . . . . ?
C14 C11 C19 C13 -2.8(3) . . . . ?
C14 C11 C19 C17 174.3(2) . . . . ?
C14 C16 C18 C26 3.5(3) . . . . ?
C14 C22 C25 C13 -24.6(3) . . . . ?
C14 C22 C25 C27 91.5(3) . . . . ?
C14 C22 C25 C32 -151.1(2) . . . . ?
C15 C8 C11 C14 2.1(3) . . . . ?
C15 C8 C11 C19 179.0(2) . . . . ?
C15 C8 C21 N2 -177.78(19) . . . . ?
C15 C8 C21 C23 0.9(3) . . . . ?
C15 N1 C16 C14 6.9(3) . . . . ?
C15 N1 C16 C18 -173.6(2) . . . . ?
C15 C29 C30 C23 1.2(4) . . . . ?
C16 N1 C15 C8 -3.2(3) . . . . ?
C16 N1 C15 C29 177.3(2) . . . . ?
C16 C14 C22 C12 2.9(3) . . . . ?
C16 C14 C22 C25 -169.86(19) . . . . ?
C16 C18 C26 C12 0.3(4) . . . . ?
C17 N2 C21 C8 0.3(3) . . . . ?
C17 N2 C21 C23 -178.4(2) . . . . ?
C19 C11 C14 C16 -175.4(2) . . . . ?
C19 C11 C14 C22 4.2(3) . . . . ?
C19 C13 C20 C31 0.9(4) . . . . ?
C19 C13 C25 C22 26.1(3) . . . . ?
C19 C13 C25 C27 -89.1(3) . . . . ?
C19 C13 C25 C32 152.9(2) . . . . ?
C19 C17 C33 C31 -1.5(4) . . . . ?
C20 C13 C19 C11 171.5(2) . . . . ?
C20 C13 C19 C17 -5.6(3) . . . . ?
C20 C13 C25 C22 -159.0(2) . . . . ?
C20 C13 C25 C27 85.8(3) . . . . ?
C20 C13 C25 C32 -32.2(3) . . . . ?
C20 C31 C33 C17 -3.2(4) . . . . ?
C21 C8 C11 C14 180.0(2) . . . . ?
C21 C8 C11 C19 -3.1(3) . . . . ?
C21 C8 C15 N1 -179.2(2) . . . . ?
C21 C8 C15 C29 0.2(3) . . . . ?
C21 N2 C17 C19 -6.0(3) . . . . ?
C21 N2 C17 C33 172.3(2) . . . . ?
C21 C23 C30 C29 0.0(4) . . . . ?
C22 C12 C26 C18 -2.5(4) . . . . ?
C22 C14 C16 N1 174.5(2) . . . . ?
C22 C14 C16 C18 -5.1(3) . . . . ?
C24 N2 C17 C19 172.3(2) . . . . ?
C24 N2 C17 C33 -9.5(3) . . . . ?
C24 N2 C21 C8 -178.0(2) . . . . ?
C24 N2 C21 C23 3.3(3) . . . . ?
C25 C13 C19 C11 -13.4(3) . . . . ?
C25 C13 C19 C17 169.5(2) . . . . ?
C25 C13 C20 C31 -174.1(2) . . . . ?
C26 C12 C22 C14 0.8(4) . . . . ?
C26 C12 C22 C25 173.5(2) . . . . ?
C28 N1 C15 C8 172.3(2) . . . . ?
C28 N1 C15 C29 -7.2(3) . . . . ?
C28 N1 C16 C14 -168.5(2) . . . . ?
C28 N1 C16 C18 11.0(3) . . . . ?
C33 C17 C19 C11 -171.3(2) . . . . ?
C33 C17 C19 C13 5.9(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'on kapton loop'
_olex2_submission_original_sample_id D8V1104
_olex2_submission_special_instructions 'No special instructions were received'
