# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_exp_11332
_database_code_depnum_ccdc_archive 'CCDC 1403135'
_audit_update_record             
;
2015-05-26 deposited with the CCDC.
2016-10-16 downloaded from the CCDC.
;
_audit_creation_date             2015-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H30 N, F6 P'
_chemical_formula_sum            'C38 H30 F6 N P'
_chemical_formula_weight         645.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4059(4)
_cell_length_b                   11.4024(5)
_cell_length_c                   15.4542(5)
_cell_angle_alpha                94.338(3)
_cell_angle_beta                 105.333(3)
_cell_angle_gamma                92.789(3)
_cell_volume                     1589.81(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5910
_cell_measurement_theta_min      4.9770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             668
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.197
_diffrn_reflns_theta_min         3.898
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   47.00   72.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   34.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   22.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -22.00    4.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   38.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega  -62.00  -32.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  7 omega   61.00  104.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397 -125.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  8 omega  -14.00   78.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397  -77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  9 omega  -13.00   64.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397  -57.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega   76.00  124.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   57.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   75.00  124.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   57.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   74.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397  -57.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega  -13.00   76.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397  -57.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 14 omega  -15.00   33.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397  -37.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 15 omega   85.00  134.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   25.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 16 omega   96.00  122.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   86.00  115.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794 -111.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   72.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794 -111.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 19 omega   46.00  129.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -63.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
 20 omega   45.00   90.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -37.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
 21 omega   76.00  102.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -91.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   83.00  116.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794 -111.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00   89.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -25.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   51.00  133.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -91.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 25 omega   42.00   69.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794 -111.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   52.00   78.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -77.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   38.00   82.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -25.0000   60.0000 44

#__ type_ start__ end____ width___ exp.time_
 28 omega  144.00  177.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   50.0000   90.0000 33

#__ type_ start__ end____ width___ exp.time_
 29 omega  151.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   25.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   95.00  132.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   50.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
 31 omega   41.00   94.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -25.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 32 omega  118.00  145.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -91.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega   43.00   95.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -50.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 34 omega   78.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   25.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 35 omega  -70.00   30.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
 36 omega   -4.00   42.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   90.0000 46

#__ type_ start__ end____ width___ exp.time_
 37 omega  -21.00   69.00   1.0000    1.3200
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
 38 omega  -13.00   76.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397  -57.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 39 omega   25.00  126.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
 40 omega   25.00  126.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   77.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 41 omega   25.00  126.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 42 omega   25.00  126.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 43 omega   18.00  113.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397 -125.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   25.00  126.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
 45 omega   34.00  124.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 46 omega   25.00  126.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -       55.5397   77.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 47 omega   85.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   37.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 48 omega   85.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   37.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 49 omega   77.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   25.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 50 omega   89.00  138.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   50.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 51 omega   81.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   77.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
 52 omega   81.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   77.0000   90.0000 97

#__ type_ start__ end____ width___ exp.time_
 53 omega   39.00  116.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794 -111.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 54 omega   81.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   77.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
 55 omega   39.00   92.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794  -37.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 56 omega   89.00  178.00   1.0000    5.2900
omega____ theta____ kappa____ phi______ frames
    -      111.0794   50.0000 -120.0000 89
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0542901000
_diffrn_orient_matrix_UB_12      -0.1247416000
_diffrn_orient_matrix_UB_13      0.0145838000
_diffrn_orient_matrix_UB_21      0.1436034000
_diffrn_orient_matrix_UB_22      -0.0480509000
_diffrn_orient_matrix_UB_23      -0.0135874000
_diffrn_orient_matrix_UB_31      0.0736312000
_diffrn_orient_matrix_UB_32      0.0241663000
_diffrn_orient_matrix_UB_33      0.1018725000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4795
_reflns_number_total             6198
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1202
_refine_ls_restrained_S_all      1.833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4019
_refine_ls_wR_factor_ref         0.4268
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C34(H34),
 C35(H35), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8227(5) 0.2707(4) 1.0758(3) 0.0679(10) Uani 1 1 d . . . . .
C1 C 0.8913(4) 0.7813(4) 0.3007(3) 0.0565(9) Uani 1 1 d . . . . .
H1 H 0.8180 0.7233 0.3001 0.068 Uiso 1 1 calc R . . . .
C2 C 0.8975(6) 0.8250(5) 0.2205(3) 0.0680(11) Uani 1 1 d . . . . .
H2 H 0.8285 0.7964 0.1671 0.082 Uiso 1 1 calc R . . . .
C3 C 1.0055(6) 0.9109(4) 0.2197(3) 0.0706(12) Uani 1 1 d . . . . .
H3 H 1.0082 0.9417 0.1660 0.085 Uiso 1 1 calc R . . . .
C4 C 1.1089(5) 0.9504(4) 0.2985(4) 0.0675(12) Uani 1 1 d . . . . .
H4 H 1.1837 1.0066 0.2979 0.081 Uiso 1 1 calc R . . . .
C5 C 1.1026(5) 0.9071(4) 0.3794(3) 0.0623(10) Uani 1 1 d . . . . .
H5 H 1.1730 0.9352 0.4323 0.075 Uiso 1 1 calc R . . . .
C6 C 0.9923(4) 0.8222(3) 0.3823(2) 0.0486(8) Uani 1 1 d . . . . .
C7 C 0.9955(4) 0.7745(3) 0.4703(2) 0.0481(8) Uani 1 1 d . . . . .
C8 C 1.1459(4) 0.7799(3) 0.5359(3) 0.0498(9) Uani 1 1 d . . . . .
C9 C 1.2546(4) 0.7150(4) 0.5162(3) 0.0606(10) Uani 1 1 d . . . . .
H9 H 1.2332 0.6665 0.4625 0.073 Uiso 1 1 calc R . . . .
C10 C 1.3946(4) 0.7203(5) 0.5739(4) 0.0738(13) Uani 1 1 d . . . . .
H10 H 1.4663 0.6745 0.5602 0.089 Uiso 1 1 calc R . . . .
C11 C 1.4269(5) 0.7938(5) 0.6518(3) 0.0762(14) Uani 1 1 d . . . . .
H11 H 1.5207 0.7970 0.6917 0.091 Uiso 1 1 calc R . . . .
C12 C 1.3214(5) 0.8634(5) 0.6719(3) 0.0665(11) Uani 1 1 d . . . . .
H12 H 1.3455 0.9163 0.7233 0.080 Uiso 1 1 calc R . . . .
C13 C 1.1790(4) 0.8538(4) 0.6146(3) 0.0558(9) Uani 1 1 d . . . . .
H13 H 1.1060 0.8971 0.6294 0.067 Uiso 1 1 calc R . . . .
C14 C 0.8762(4) 0.7319(3) 0.4937(3) 0.0485(8) Uani 1 1 d . . . . .
C15 C 0.7200(4) 0.7333(3) 0.4381(2) 0.0498(9) Uani 1 1 d . . . . .
C16 C 0.6559(5) 0.8359(4) 0.4113(3) 0.0655(11) Uani 1 1 d . . . . .
H16 H 0.7117 0.9076 0.4284 0.079 Uiso 1 1 calc R . . . .
C17 C 0.5152(5) 0.8347(5) 0.3610(4) 0.0807(14) Uani 1 1 d . . . . .
H17 H 0.4757 0.9054 0.3442 0.097 Uiso 1 1 calc R . . . .
C18 C 0.4293(5) 0.7318(6) 0.3342(4) 0.0832(15) Uani 1 1 d . . . . .
H18 H 0.3321 0.7322 0.2996 0.100 Uiso 1 1 calc R . . . .
C19 C 0.4890(5) 0.6256(5) 0.3593(3) 0.0740(13) Uani 1 1 d . . . . .
H19 H 0.4327 0.5544 0.3408 0.089 Uiso 1 1 calc R . . . .
C20 C 0.6327(5) 0.6283(4) 0.4119(3) 0.0617(10) Uani 1 1 d . . . . .
H20 H 0.6721 0.5581 0.4303 0.074 Uiso 1 1 calc R . . . .
C21 C 0.8920(4) 0.6745(3) 0.5800(2) 0.0469(8) Uani 1 1 d . . . . .
C22 C 0.8040(4) 0.7038(4) 0.6360(3) 0.0524(9) Uani 1 1 d . . . . .
H22 H 0.7410 0.7640 0.6217 0.063 Uiso 1 1 calc R . . . .
C23 C 0.8053(4) 0.6478(3) 0.7121(3) 0.0519(9) Uani 1 1 d . . . . .
H23 H 0.7461 0.6720 0.7488 0.062 Uiso 1 1 calc R . . . .
C24 C 0.8954(4) 0.5547(3) 0.7343(2) 0.0488(8) Uani 1 1 d . . . . .
C25 C 0.9864(4) 0.5255(4) 0.6789(3) 0.0545(9) Uani 1 1 d . . . . .
H25 H 1.0497 0.4655 0.6932 0.065 Uiso 1 1 calc R . . . .
C26 C 0.9849(4) 0.5832(4) 0.6039(3) 0.0538(9) Uani 1 1 d . . . . .
H26 H 1.0467 0.5613 0.5683 0.065 Uiso 1 1 calc R . . . .
C27 C 0.8983(4) 0.4870(4) 0.8113(3) 0.0549(9) Uani 1 1 d . . . . .
H27 H 0.9603 0.4253 0.8185 0.066 Uiso 1 1 calc R . . . .
C28 C 0.8229(5) 0.5032(4) 0.8721(3) 0.0563(10) Uani 1 1 d . . . . .
H28 H 0.7656 0.5678 0.8692 0.068 Uiso 1 1 calc R . . . .
C29 C 0.8245(5) 0.4255(4) 0.9435(3) 0.0556(9) Uani 1 1 d . . . . .
C30 C 0.8881(6) 0.3201(4) 0.9449(3) 0.0693(12) Uani 1 1 d . . . . .
H30 H 0.9335 0.2981 0.9001 0.083 Uiso 1 1 calc R . . . .
C31 C 0.8869(6) 0.2453(4) 1.0112(4) 0.0737(13) Uani 1 1 d . . . . .
H31 H 0.9327 0.1749 1.0101 0.088 Uiso 1 1 calc R . . . .
C32 C 0.7585(4) 0.4562(4) 1.0145(3) 0.0547(9) Uani 1 1 d . . . . .
C33 C 0.7561(4) 0.3764(4) 1.0808(3) 0.0583(10) Uani 1 1 d . . . . .
C34 C 0.6874(5) 0.4026(5) 1.1493(3) 0.0730(13) Uani 1 1 d . . . . .
H34 H 0.6825 0.3482 1.1905 0.088 Uiso 1 1 calc R . . . .
C35 C 0.6275(6) 0.5088(7) 1.1550(3) 0.0884(18) Uani 1 1 d . . . . .
H35 H 0.5844 0.5272 1.2016 0.106 Uiso 1 1 calc R . . . .
C36 C 0.6300(5) 0.5896(5) 1.0926(4) 0.0801(14) Uani 1 1 d . . . . .
H36 H 0.5867 0.6607 1.0967 0.096 Uiso 1 1 calc R . . . .
C37 C 0.6964(5) 0.5647(4) 1.0244(3) 0.0662(11) Uani 1 1 d . . . . .
H37 H 0.7002 0.6206 0.9841 0.079 Uiso 1 1 calc R . . . .
C38 C 0.8225(8) 0.1861(6) 1.1434(4) 0.0963(19) Uani 1 1 d . . . . .
H38A H 0.7225 0.1588 1.1392 0.144 Uiso 1 1 calc GR . . . .
H38B H 0.8675 0.2242 1.2026 0.144 Uiso 1 1 calc GR . . . .
H38C H 0.8772 0.1204 1.1323 0.144 Uiso 1 1 calc GR . . . .
P1 P 0.30097(16) 0.10190(14) 0.07891(9) 0.0815(5) Uani 1 1 d . . . . .
F1 F 0.2541(15) 0.1514(8) -0.0037(5) 0.349(9) Uani 1 1 d . . . . .
F2 F 0.1422(8) 0.0256(6) 0.0515(6) 0.202(3) Uani 1 1 d . . . . .
F3 F 0.3233(13) -0.0165(9) 0.0326(9) 0.304(6) Uani 1 1 d . . . . .
F4 F 0.2875(15) 0.0758(10) 0.1676(5) 0.353(9) Uani 1 1 d . . . . .
F5 F 0.303(2) 0.2226(6) 0.1218(6) 0.347(9) Uani 1 1 d . . . . .
F6 F 0.4534(8) 0.1260(17) 0.1126(7) 0.351(9) Uani 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
N1 C31 1.318(7) . ?
N1 C33 1.391(6) . ?
N1 C38 1.474(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(6) . ?
C1 C6 1.395(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.396(5) . ?
C6 C7 1.495(5) . ?
C7 C8 1.502(5) . ?
C7 C14 1.348(5) . ?
C8 C9 1.375(6) . ?
C8 C13 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.495(5) . ?
C14 C21 1.505(5) . ?
C15 C16 1.383(6) . ?
C15 C20 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.345(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(5) . ?
C21 C26 1.400(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(5) . ?
C24 C25 1.396(5) . ?
C24 C27 1.461(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.327(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.464(5) . ?
C29 C30 1.367(6) . ?
C29 C32 1.428(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.424(6) . ?
C32 C37 1.409(7) . ?
C33 C34 1.400(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.379(7) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
P1 F1 1.406(6) . ?
P1 F2 1.628(6) . ?
P1 F3 1.530(9) . ?
P1 F4 1.460(7) . ?
P1 F5 1.479(7) . ?
P1 F6 1.396(7) . ?

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
C31 N1 C33 120.6(4) . . ?
C31 N1 C38 119.3(5) . . ?
C33 N1 C38 120.0(4) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.6(4) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.0(4) . . ?
C1 C6 C7 124.0(3) . . ?
C5 C6 C7 118.8(3) . . ?
C6 C7 C8 114.9(3) . . ?
C14 C7 C6 125.1(3) . . ?
C14 C7 C8 120.0(3) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 C13 119.1(4) . . ?
C13 C8 C7 120.7(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.0(4) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C7 C14 C15 124.8(3) . . ?
C7 C14 C21 121.2(3) . . ?
C15 C14 C21 114.0(3) . . ?
C16 C15 C14 122.9(4) . . ?
C16 C15 C20 117.4(4) . . ?
C20 C15 C14 119.7(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(5) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.3(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.4(4) . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C14 120.4(3) . . ?
C22 C21 C26 116.7(3) . . ?
C26 C21 C14 122.7(3) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.0(3) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C27 123.6(3) . . ?
C25 C24 C23 117.4(3) . . ?
C25 C24 C27 119.0(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C24 C27 H27 116.2 . . ?
C28 C27 C24 127.6(4) . . ?
C28 C27 H27 116.2 . . ?
C27 C28 H28 118.1 . . ?
C27 C28 C29 123.9(4) . . ?
C29 C28 H28 118.1 . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 C32 117.0(4) . . ?
C32 C29 C28 121.3(4) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
N1 C31 C30 122.0(5) . . ?
N1 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C33 C32 C29 120.0(4) . . ?
C37 C32 C29 123.1(4) . . ?
C37 C32 C33 116.9(4) . . ?
N1 C33 C32 118.6(4) . . ?
N1 C33 C34 120.3(4) . . ?
C34 C33 C32 121.1(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.1(5) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 P1 F2 87.2(5) . . ?
F1 P1 F3 92.4(8) . . ?
F1 P1 F4 153.3(10) . . ?
F1 P1 F5 86.2(5) . . ?
F3 P1 F2 73.1(5) . . ?
F4 P1 F2 79.1(5) . . ?
F4 P1 F3 105.2(8) . . ?
F4 P1 F5 79.6(6) . . ?
F5 P1 F2 116.1(8) . . ?
F5 P1 F3 170.6(7) . . ?
F6 P1 F1 108.6(8) . . ?
F6 P1 F2 158.3(8) . . ?
F6 P1 F3 91.1(8) . . ?
F6 P1 F4 91.3(7) . . ?
F6 P1 F5 80.6(9) . . ?

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
N1 C33 C34 C35 177.5(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C1 C6 C7 C8 149.4(4) . . . . ?
C1 C6 C7 C14 -32.5(6) . . . . ?
C2 C1 C6 C5 -1.6(6) . . . . ?
C2 C1 C6 C7 -177.0(4) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C4 C5 C6 C7 176.9(4) . . . . ?
C5 C6 C7 C8 -25.9(5) . . . . ?
C5 C6 C7 C14 152.2(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C6 C7 C8 C9 -64.7(5) . . . . ?
C6 C7 C8 C13 112.2(4) . . . . ?
C6 C7 C14 C15 -4.5(6) . . . . ?
C6 C7 C14 C21 173.8(3) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
C7 C8 C13 C12 -175.8(4) . . . . ?
C7 C14 C15 C16 -57.9(6) . . . . ?
C7 C14 C15 C20 122.6(4) . . . . ?
C7 C14 C21 C22 133.8(4) . . . . ?
C7 C14 C21 C26 -51.9(5) . . . . ?
C8 C7 C14 C15 173.5(3) . . . . ?
C8 C7 C14 C21 -8.1(6) . . . . ?
C8 C9 C10 C11 -1.5(8) . . . . ?
C9 C8 C13 C12 1.1(6) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 3.5(8) . . . . ?
C11 C12 C13 C8 -3.5(7) . . . . ?
C13 C8 C9 C10 1.4(7) . . . . ?
C14 C7 C8 C9 117.0(4) . . . . ?
C14 C7 C8 C13 -66.0(5) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C14 C15 C20 C19 -178.9(4) . . . . ?
C14 C21 C22 C23 174.8(3) . . . . ?
C14 C21 C26 C25 -173.9(3) . . . . ?
C15 C14 C21 C22 -47.7(5) . . . . ?
C15 C14 C21 C26 126.6(4) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C15 C20 C19 1.6(6) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 1.1(8) . . . . ?
C18 C19 C20 C15 -1.8(7) . . . . ?
C20 C15 C16 C17 -0.7(7) . . . . ?
C21 C14 C15 C16 123.7(4) . . . . ?
C21 C14 C15 C20 -55.8(5) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C22 C21 C26 C25 0.6(6) . . . . ?
C22 C23 C24 C25 2.6(6) . . . . ?
C22 C23 C24 C27 -177.0(4) . . . . ?
C23 C24 C25 C26 -1.9(6) . . . . ?
C23 C24 C27 C28 -2.0(7) . . . . ?
C24 C25 C26 C21 0.3(6) . . . . ?
C24 C27 C28 C29 175.3(4) . . . . ?
C25 C24 C27 C28 178.4(4) . . . . ?
C26 C21 C22 C23 0.2(6) . . . . ?
C27 C24 C25 C26 177.7(4) . . . . ?
C27 C28 C29 C30 -9.5(7) . . . . ?
C27 C28 C29 C32 170.9(4) . . . . ?
C28 C29 C30 C31 -178.5(4) . . . . ?
C28 C29 C32 C33 177.2(3) . . . . ?
C28 C29 C32 C37 -4.1(6) . . . . ?
C29 C30 C31 N1 0.9(8) . . . . ?
C29 C32 C33 N1 1.8(6) . . . . ?
C29 C32 C33 C34 -177.7(4) . . . . ?
C29 C32 C37 C36 178.2(4) . . . . ?
C30 C29 C32 C33 -2.4(6) . . . . ?
C30 C29 C32 C37 176.3(4) . . . . ?
C31 N1 C33 C32 0.1(6) . . . . ?
C31 N1 C33 C34 179.6(4) . . . . ?
C32 C29 C30 C31 1.1(7) . . . . ?
C32 C33 C34 C35 -3.0(7) . . . . ?
C33 N1 C31 C30 -1.5(8) . . . . ?
C33 C32 C37 C36 -3.1(6) . . . . ?
C33 C34 C35 C36 1.9(8) . . . . ?
C34 C35 C36 C37 -1.5(8) . . . . ?
C35 C36 C37 C32 2.1(7) . . . . ?
C37 C32 C33 N1 -177.0(4) . . . . ?
C37 C32 C33 C34 3.5(6) . . . . ?
C38 N1 C31 C30 178.7(5) . . . . ?
C38 N1 C33 C32 179.9(4) . . . . ?
C38 N1 C33 C34 -0.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
