# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rse56ap
_database_code_depnum_ccdc_archive 'CCDC 1988268'
loop_
_audit_author_name
_audit_author_address
'Rathiga Senthooran'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2020-03-04 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'bis(bis(2,2,2-trifluoroethyl)amino)dihexylaminocyclopropenium chloride semihydrate'
_chemical_formula_moiety         '2(Cl), 2(C23 H34 F12 N3), H2 O'
_chemical_formula_sum            'C46 H70 Cl2 F24 N6 O'
_chemical_formula_weight         1249.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H34F12N3Cl
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6228(4)
_cell_length_b                   38.0161(17)
_cell_length_c                   15.0865(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.999(3)
_cell_angle_gamma                90
_cell_volume                     6069.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      74.8630
_cell_measurement_theta_min      4.3340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.974
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -24 -1 0.0187
1 5 -1 0.0273
0 5 -1 0.0325
2 -5 -1 0.0426
-2 7 9 0.1043
-7 1 -1 0.0640
7 -1 1 0.0640
0 24 1 0.0067
5 2 -1 0.0305

_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.025
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0064 -24.0023 -1.0004 0.5268 -0.5407 -0.6223
1.0007 5.0031 -1.0003 0.0490 0.1542 0.2098
0.0004 5.0024 -0.9995 -0.0307 0.2026 0.0981
1.9987 -4.9978 -1.0014 0.3210 -0.1505 0.0732
-1.9920 6.9856 8.9990 -0.8830 -0.3936 0.1856
-7.0028 0.9964 -0.9943 -0.5117 0.4389 -0.7836
7.0028 -0.9964 0.9943 0.5117 -0.4389 0.7836
0.0064 24.0023 1.0004 -0.5268 0.5407 0.6223
5.0030 2.0123 -1.0053 0.4257 -0.1161 0.5827

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.499
_diffrn_reflns_theta_min         3.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  39.00   1.00   15.50    --  -38.50  19.00   0.00  111
  2  ω      2.00  30.00   1.00   15.50    --   41.88 -99.00-180.00   28
  3  ω     30.00 113.00   1.00   15.50    --   41.88  37.00-150.00   83
  4  ω     48.00 107.00   1.00   62.00    --  111.00 -94.00-150.00   59
  5  ω     48.00  76.00   1.00   62.00    --  111.00 -61.00-150.00   28
  6  ω     79.00 131.00   1.00   62.00    --  111.00 -61.00-150.00   52
  7  ω     38.00 115.00   1.00   62.00    --  111.00 -30.00 120.00   77
  8  ω     47.00 125.00   1.00   62.00    --  111.00 -45.00 -60.00   78
  9  ω    105.00 147.00   1.00   62.00    --  111.00 111.00 -90.00   42
 10  ω     45.00 113.00   1.00   62.00    --  111.00-111.00-180.00   68
 11  ω    102.00 142.00   1.00   62.00    --  111.00 111.00-180.00   40
 12  ω     90.00 156.00   1.00   62.00    --  111.00  45.00 -30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0796436000
_diffrn_orient_matrix_UB_12      -0.0192372000
_diffrn_orient_matrix_UB_13      -0.0655551000
_diffrn_orient_matrix_UB_21      -0.0484728000
_diffrn_orient_matrix_UB_22      0.0256391000
_diffrn_orient_matrix_UB_23      -0.0743748000
_diffrn_orient_matrix_UB_31      0.1117298000
_diffrn_orient_matrix_UB_32      0.0248108000
_diffrn_orient_matrix_UB_33      0.0261013000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6454
_reflns_number_total             11795
_reflns_odcompleteness_completeness 98.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11795
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0699
_refine_ls_restrained_S_all      1.003
_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)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1879
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups
2. Restrained distances
 C6J2-C6K2
 1.5 with sigma of 0.02
 C6K1-C6L1
 1.5 with sigma of 0.02
 C6L2-C6K2
 1.5 with sigma of 0.02
 C6J1-C6K1
 1.5 with sigma of 0.02
 H6FA-H6EA
 2.326 with sigma of 0.02
 H6LA-H6KD
 2.326 with sigma of 0.02
 O1-H1B
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6L1) = Uanis(C6L2)
Uanis(C6K1) = Uanis(C6K2)
Uanis(C6K2) = Uanis(C6K1)
4. Others
 Sof(C6L1)=Sof(H6LD)=Sof(H6LE)=Sof(H6LF)=1-FVAR(1)
 Sof(C6L2)=Sof(H6LA)=Sof(H6LB)=Sof(H6LC)=FVAR(1)
 Fixed Sof: H6IA(0.5) H6IB(0.5) H6IC(0.5) H6ID(0.5) H3KA(0.5) H3KB(0.5)
 H3KC(0.5) H3KD(0.5) C3L2(0.5) H3LA(0.5) H3LB(0.5) H3LC(0.5) C6J2(0.5)
 H6JA(0.5) H6JB(0.5) C6J1(0.5) H6JC(0.5) H6JD(0.5) C6K1(0.5) H6KA(0.5)
 H6KB(0.5) C3L1(0.5) H3LD(0.5) H3LE(0.5) H3LF(0.5) C6K2(0.5) H6KC(0.5) H6KD(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C11(H11A,H11B), C21(H21A,H21B), C23(H23A,H23B), C3A(H3AA,
 H3AB), C3G(H3GA,H3GB), C51(H51A,H51B), C53(H53A,H53B), C3H(H3HA,H3HB),
 C41(H41A,H41B), C3B(H3BA,H3BB), C6G(H6GA,H6GB), C6A(H6AA,H6AB), C43(H43A,H43B),
  C3I(H3IA,H3IB), C3C(H3CA,H3CB), C6B(H6BA,H6BB), C6I(H6IA,H6IB), C6I(H6IC,
 H6ID), C3J(H3JA,H3JB), C6C(H6CA,H6CB), C6H(H6HA,H6HB), C3D(H3DA,H3DB),
 C6D(H6DA,H6DB), C3E(H3EA,H3EB), C3K(H3KA,H3KB), C3K(H3KC,H3KD), C6E(H6EA,H6EB),
  C6J2(H6JA,H6JB), C6J1(H6JC,H6JD), C6K1(H6KA,H6KB), C6K2(H6KC,H6KD)
5.b Idealised Me refined as rotating group:
 C3F(H3FA,H3FB,H3FC), C6F(H6FA,H6FB,H6FC), C3L2(H3LA,H3LB,H3LC), C6L2(H6LA,
 H6LB,H6LC), C3L1(H3LD,H3LE,H3LF), C6L1(H6LD,H6LE,H6LF)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.58899(9) 0.33305(3) 0.42377(6) 0.0354(2) Uani 1 1 d . . . . .
Cl2 Cl 0.93995(9) 0.64767(3) 0.62921(6) 0.0356(2) Uani 1 1 d . . . . .
F003 F 0.2400(2) 0.26083(7) 0.89256(16) 0.0461(6) Uani 1 1 d . . . . .
F004 F 0.0779(2) 0.21361(8) 0.57863(14) 0.0441(6) Uani 1 1 d . . . . .
F14 F 0.1771(2) 0.25724(8) 0.38616(16) 0.0471(6) Uani 1 1 d . . . . .
F006 F 0.4233(2) 0.26528(7) 0.84333(16) 0.0463(6) Uani 1 1 d . . . . .
F16 F 0.3342(2) 0.28120(9) 0.32695(15) 0.0531(7) Uani 1 1 d . . . . .
F008 F 0.3976(2) 0.23252(8) 0.95722(15) 0.0517(7) Uani 1 1 d . . . . .
F51 F 0.7892(2) 0.48781(7) 0.41518(19) 0.0508(7) Uani 1 1 d . . . . .
F15 F 0.3686(3) 0.24232(8) 0.42981(16) 0.0551(7) Uani 1 1 d . . . . .
F00B F 0.0693(3) 0.16973(8) 0.66605(19) 0.0563(7) Uani 1 1 d . . . . .
F00C F -0.0832(2) 0.20739(9) 0.65386(17) 0.0583(8) Uani 1 1 d . . . . .
F13 F 0.2061(3) 0.31462(9) 0.72152(16) 0.0620(8) Uani 1 1 d . . . . .
F41 F 0.3411(3) 0.46354(8) 0.4789(2) 0.0618(8) Uani 1 1 d . . . . .
F53 F 0.8664(3) 0.48392(8) 0.2899(2) 0.0650(8) Uani 1 1 d . . . . .
F52 F 0.9893(3) 0.48769(8) 0.4105(2) 0.0652(9) Uani 1 1 d . . . . .
F56 F 0.7512(3) 0.38298(9) 0.1278(2) 0.0695(9) Uani 1 1 d . . . . .
N1 N 0.2469(3) 0.28760(10) 0.5522(2) 0.0328(8) Uani 1 1 d . . . . .
F12 F 0.2185(4) 0.35569(9) 0.6257(2) 0.0788(10) Uani 1 1 d . . . . .
N2 N 0.2419(3) 0.22270(10) 0.7352(2) 0.0318(7) Uani 1 1 d . . . . .
N3 N 0.5343(3) 0.23732(9) 0.6298(2) 0.0314(7) Uani 1 1 d . . . . .
F42 F 0.1791(3) 0.43478(10) 0.5173(3) 0.0816(11) Uani 1 1 d . . . . .
F11 F 0.0397(3) 0.34193(11) 0.6714(2) 0.0877(13) Uani 1 1 d . . . . .
N5 N 0.7640(3) 0.41886(10) 0.3514(2) 0.0386(8) Uani 1 1 d . . . . .
F43 F 0.1948(3) 0.44768(10) 0.3795(3) 0.0787(10) Uani 1 1 d . . . . .
O1 O 0.8514(4) 0.36502(12) 0.5109(2) 0.0638(10) Uani 1 1 d D . . . .
F46 F 0.3771(4) 0.39920(12) 0.1445(2) 0.0911(12) Uani 1 1 d . . . . .
C1 C 0.3061(3) 0.26386(11) 0.6064(2) 0.0287(8) Uani 1 1 d . . . . .
N4 N 0.4247(3) 0.40621(10) 0.3845(3) 0.0436(9) Uani 1 1 d . . . . .
F54 F 0.8709(4) 0.42472(11) 0.1784(2) 0.0969(14) Uani 1 1 d . . . . .
C3 C 0.4155(3) 0.24531(11) 0.6347(2) 0.0286(8) Uani 1 1 d . . . . .
N6 N 0.6465(4) 0.43926(12) 0.5673(2) 0.0480(10) Uani 1 1 d . . . . .
C13 C 0.3019(4) 0.29913(12) 0.4713(2) 0.0332(9) Uani 1 1 d . . . . .
H13A H 0.389387 0.305847 0.485596 0.040 Uiso 1 1 calc R . . . .
H13B H 0.256309 0.319487 0.446534 0.040 Uiso 1 1 calc R . . . .
C11 C 0.1259(3) 0.30263(12) 0.5736(2) 0.0340(9) Uani 1 1 d . . . . .
H11A H 0.071101 0.284013 0.591628 0.041 Uiso 1 1 calc R . . . .
H11B H 0.084544 0.313949 0.521300 0.041 Uiso 1 1 calc R . . . .
C2 C 0.3042(3) 0.23994(11) 0.6744(2) 0.0293(8) Uani 1 1 d . . . . .
F55 F 0.6711(5) 0.43092(12) 0.1721(2) 0.1122(17) Uani 1 1 d . . . . .
C21 C 0.1056(3) 0.22536(12) 0.7340(2) 0.0302(8) Uani 1 1 d . . . . .
H21A H 0.080304 0.249787 0.726899 0.036 Uiso 1 1 calc R . . . .
H21B H 0.078726 0.216955 0.790002 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3134(3) 0.21149(11) 0.8176(2) 0.0304(8) Uani 1 1 d . . . . .
H23A H 0.391302 0.200258 0.803733 0.036 Uiso 1 1 calc R . . . .
H23B H 0.264384 0.194434 0.847850 0.036 Uiso 1 1 calc R . . . .
C14 C 0.2946(4) 0.26975(13) 0.4040(2) 0.0389(10) Uani 1 1 d . . . . .
C3A C 0.5859(4) 0.20550(12) 0.6759(2) 0.0351(9) Uani 1 1 d . . . . .
H3AA H 0.573617 0.207175 0.738696 0.042 Uiso 1 1 calc R . . . .
H3AB H 0.676057 0.204194 0.670200 0.042 Uiso 1 1 calc R . . . .
C24 C 0.3434(4) 0.24241(13) 0.8776(2) 0.0378(10) Uani 1 1 d . . . . .
C5 C 0.6668(4) 0.42061(11) 0.4044(3) 0.0361(9) Uani 1 1 d . . . . .
C3G C 0.6184(3) 0.25948(12) 0.5809(2) 0.0348(9) Uani 1 1 d . . . . .
H3GA H 0.567577 0.274513 0.539954 0.042 Uiso 1 1 calc R . . . .
H3GB H 0.669331 0.244530 0.546079 0.042 Uiso 1 1 calc R . . . .
C22 C 0.0426(3) 0.20375(13) 0.6580(2) 0.0358(10) Uani 1 1 d . . . . .
C6 C 0.6245(4) 0.42855(12) 0.4850(3) 0.0367(9) Uani 1 1 d . . . . .
C4 C 0.5425(4) 0.41583(12) 0.4153(3) 0.0385(9) Uani 1 1 d . . . . .
C51 C 0.8855(4) 0.43388(12) 0.3846(3) 0.0433(10) Uani 1 1 d . . . . .
H51A H 0.951913 0.424104 0.351816 0.052 Uiso 1 1 calc R . . . .
H51B H 0.903632 0.427897 0.446861 0.052 Uiso 1 1 calc R . . . .
C53 C 0.7629(4) 0.39249(12) 0.2808(3) 0.0417(10) Uani 1 1 d . . . . .
H53A H 0.688127 0.377939 0.282578 0.050 Uiso 1 1 calc R . . . .
H53B H 0.836245 0.377411 0.291721 0.050 Uiso 1 1 calc R . . . .
C3H C 0.7051(4) 0.28224(13) 0.6424(3) 0.0432(11) Uani 1 1 d . . . . .
H3HA H 0.756111 0.267131 0.682996 0.052 Uiso 1 1 calc R . . . .
H3HB H 0.761786 0.295102 0.607163 0.052 Uiso 1 1 calc R . . . .
F45 F 0.2423(4) 0.42137(16) 0.2215(3) 0.134(2) Uani 1 1 d . . . . .
F44 F 0.4264(7) 0.44365(13) 0.2287(3) 0.142(2) Uani 1 1 d . . . . .
C52 C 0.8826(4) 0.47312(13) 0.3740(3) 0.0457(11) Uani 1 1 d . . . . .
C12 C 0.1470(5) 0.32881(15) 0.6468(3) 0.0524(13) Uani 1 1 d . . . . .
C41 C 0.3276(4) 0.40330(13) 0.4459(4) 0.0513(12) Uani 1 1 d . . . . .
H41A H 0.366022 0.396016 0.503709 0.062 Uiso 1 1 calc R . . . .
H41B H 0.267420 0.385338 0.424846 0.062 Uiso 1 1 calc R . . . .
C3B C 0.5229(5) 0.17216(14) 0.6380(3) 0.0502(12) Uani 1 1 d . . . . .
H3BA H 0.558432 0.152280 0.671882 0.060 Uiso 1 1 calc R . . . .
H3BB H 0.433766 0.173272 0.647167 0.060 Uiso 1 1 calc R . . . .
C6G C 0.7758(4) 0.44817(15) 0.6045(3) 0.0507(12) Uani 1 1 d . . . . .
H6GA H 0.833038 0.444953 0.558440 0.061 Uiso 1 1 calc R . . . .
H6GB H 0.777983 0.472860 0.620832 0.061 Uiso 1 1 calc R . . . .
C42 C 0.2594(5) 0.43723(15) 0.4556(4) 0.0566(13) Uani 1 1 d . . . . .
C6A C 0.5472(5) 0.43974(15) 0.6292(3) 0.0541(13) Uani 1 1 d . . . . .
H6AA H 0.572542 0.424977 0.680049 0.065 Uiso 1 1 calc R . . . .
H6AB H 0.469977 0.430074 0.599764 0.065 Uiso 1 1 calc R . . . .
C43 C 0.4042(5) 0.38966(15) 0.2975(3) 0.0554(13) Uani 1 1 d . . . . .
H43A H 0.340943 0.371391 0.300457 0.066 Uiso 1 1 calc R . . . .
H43B H 0.482158 0.378414 0.283852 0.066 Uiso 1 1 calc R . . . .
C54 C 0.7637(5) 0.40837(15) 0.1906(3) 0.0548(13) Uani 1 1 d . . . . .
C3I C 0.6344(6) 0.30820(15) 0.6960(3) 0.0618(15) Uani 1 1 d . . . . .
H3IA H 0.588954 0.324560 0.655585 0.074 Uiso 1 1 calc R . . . .
H3IB H 0.572693 0.295530 0.727433 0.074 Uiso 1 1 calc R . . . .
C3C C 0.5349(6) 0.16512(17) 0.5406(3) 0.0635(15) Uani 1 1 d . . . . .
H3CA H 0.479938 0.145680 0.521617 0.076 Uiso 1 1 calc R . . . .
H3CB H 0.506212 0.185692 0.506601 0.076 Uiso 1 1 calc R . . . .
C44 C 0.3625(6) 0.41415(18) 0.2235(4) 0.0672(15) Uani 1 1 d . . . . .
C6B C 0.5218(5) 0.47689(16) 0.6611(4) 0.0618(14) Uani 1 1 d . . . . .
H6BA H 0.489027 0.491130 0.610995 0.074 Uiso 1 1 calc R . . . .
H6BB H 0.600501 0.487362 0.685789 0.074 Uiso 1 1 calc R . . . .
C6I C 0.9546(6) 0.4359(2) 0.7176(5) 0.085(2) Uani 1 1 d . . . . .
H6IA H 0.968320 0.460705 0.706950 0.101 Uiso 0.5 1 calc R . P A 1
H6IB H 1.010629 0.423029 0.681770 0.101 Uiso 0.5 1 calc R . P A 1
H6IC H 0.999757 0.414676 0.736944 0.101 Uiso 0.5 1 calc R . P B 2
H6ID H 1.000151 0.447488 0.672838 0.101 Uiso 0.5 1 calc R . P B 2
C3J C 0.7199(7) 0.32875(17) 0.7626(4) 0.0813(19) Uani 1 1 d . . . . .
H3JA H 0.772227 0.312274 0.798444 0.098 Uiso 1 1 calc R . . . .
H3JB H 0.775555 0.343282 0.730457 0.098 Uiso 1 1 calc R . . . .
C6C C 0.4262(5) 0.47678(17) 0.7325(4) 0.0649(15) Uani 1 1 d . . . . .
H6CA H 0.395694 0.500573 0.739657 0.078 Uiso 1 1 calc R . . . .
H6CB H 0.354345 0.462340 0.711550 0.078 Uiso 1 1 calc R . . . .
C6H C 0.8219(6) 0.4275(2) 0.6819(5) 0.087(2) Uani 1 1 d . . . . .
H6HA H 0.817266 0.402805 0.666198 0.105 Uiso 1 1 calc R . . . .
H6HB H 0.766383 0.431370 0.728734 0.105 Uiso 1 1 calc R . . . .
C3D C 0.6644(6) 0.1567(2) 0.5205(4) 0.081(2) Uani 1 1 d . . . . .
H3DA H 0.696317 0.137573 0.558603 0.098 Uiso 1 1 calc R . . . .
H3DB H 0.717911 0.177022 0.533769 0.098 Uiso 1 1 calc R . . . .
C6D C 0.4790(8) 0.4634(2) 0.8206(4) 0.091(2) Uani 1 1 d . . . . .
H6DA H 0.554314 0.476600 0.840599 0.109 Uiso 1 1 calc R . . . .
H6DB H 0.502212 0.438861 0.815617 0.109 Uiso 1 1 calc R . . . .
C3E C 0.6725(8) 0.1461(3) 0.4224(4) 0.111(3) Uani 1 1 d . . . . .
H3EA H 0.621969 0.125146 0.409463 0.134 Uiso 1 1 calc R . . . .
H3EB H 0.638271 0.164810 0.383942 0.134 Uiso 1 1 calc R . . . .
C3K C 0.6524(12) 0.3518(2) 0.8236(5) 0.142(4) Uani 1 1 d . . . . .
H3KA H 0.688213 0.375326 0.824506 0.170 Uiso 0.5 1 calc R . P C 1
H3KB H 0.563677 0.353473 0.802589 0.170 Uiso 0.5 1 calc R . P C 1
H3KC H 0.613798 0.370571 0.786961 0.170 Uiso 0.5 1 calc R . P D 2
H3KD H 0.583680 0.337913 0.843356 0.170 Uiso 0.5 1 calc R . P D 2
C3F C 0.8069(9) 0.1389(2) 0.4036(5) 0.127(4) Uani 1 1 d . . . . .
H3FA H 0.856726 0.159743 0.415462 0.190 Uiso 1 1 calc GR . . . .
H3FB H 0.809220 0.132372 0.342330 0.190 Uiso 1 1 calc GR . . . .
H3FC H 0.840477 0.120134 0.441026 0.190 Uiso 1 1 calc GR . . . .
C6E C 0.3795(11) 0.4673(3) 0.8886(6) 0.147(4) Uani 1 1 d . . . . .
H6EA H 0.306049 0.452877 0.871604 0.176 Uiso 1 1 calc DR . . . .
H6EB H 0.352726 0.491627 0.892329 0.176 Uiso 1 1 calc R . . . .
C6F C 0.4480(18) 0.4545(3) 0.9818(6) 0.269(11) Uani 1 1 d . . . . .
H6FA H 0.433473 0.429747 0.989051 0.404 Uiso 1 1 calc DGR . . . .
H6FB H 0.414462 0.467176 1.029412 0.404 Uiso 1 1 calc GR . . . .
H6FC H 0.537186 0.458759 0.982744 0.404 Uiso 1 1 calc GR . . . .
C3L2 C 0.6653(19) 0.3375(6) 0.9085(10) 0.128(8) Uani 0.5 1 d . . P E 1
H3LA H 0.598314 0.320970 0.914785 0.193 Uiso 0.5 1 calc GR . P E 1
H3LB H 0.661189 0.355925 0.951718 0.193 Uiso 0.5 1 calc GR . P E 1
H3LC H 0.745234 0.325698 0.917879 0.193 Uiso 0.5 1 calc GR . P E 1
C6J2 C 0.9978(14) 0.4288(4) 0.8138(9) 0.097(6) Uani 0.5 1 d D . P F 1
H6JA H 0.954863 0.407797 0.831906 0.116 Uiso 0.5 1 calc R . P F 1
H6JB H 1.087410 0.423489 0.817535 0.116 Uiso 0.5 1 calc R . P F 1
C6L2 C 1.009(3) 0.4441(6) 0.9749(12) 0.238(13) Uani 0.618(12) 1 d D . P F 1
H6LA H 1.098535 0.442310 0.987600 0.356 Uiso 0.618(12) 1 calc DGR . P F 1
H6LB H 0.970544 0.421587 0.983017 0.356 Uiso 0.618(12) 1 calc GR . P F 1
H6LC H 0.975752 0.460899 1.014506 0.356 Uiso 0.618(12) 1 calc GR . P F 1
C6J1 C 0.9404(18) 0.4587(7) 0.7907(13) 0.140(9) Uani 0.5 1 d D . P F 2
H6JC H 0.893813 0.478943 0.766457 0.168 Uiso 0.5 1 calc R . P F 2
H6JD H 1.024567 0.467015 0.810202 0.168 Uiso 0.5 1 calc R . P F 2
C6K1 C 0.883(5) 0.4490(7) 0.8703(17) 0.24(3) Uani 0.5 1 d D . P F 2
H6KA H 0.939367 0.432415 0.902342 0.291 Uiso 0.5 1 calc R . P F 2
H6KB H 0.806076 0.436208 0.851567 0.291 Uiso 0.5 1 calc R . P F 2
C3L1 C 0.7109(16) 0.3678(4) 0.8988(10) 0.088(5) Uani 0.5 1 d . . P E 2
H3LD H 0.736716 0.350148 0.942177 0.131 Uiso 0.5 1 calc GR . P E 2
H3LE H 0.652844 0.383698 0.923278 0.131 Uiso 0.5 1 calc GR . P E 2
H3LF H 0.783670 0.380591 0.883188 0.131 Uiso 0.5 1 calc GR . P E 2
C6L1 C 0.848(4) 0.4765(8) 0.937(2) 0.238(13) Uani 0.382(12) 1 d D . P F 2
H6LD H 0.900485 0.473552 0.991812 0.356 Uiso 0.382(12) 1 calc GR . P F 2
H6LE H 0.761026 0.473759 0.948211 0.356 Uiso 0.382(12) 1 calc GR . P F 2
H6LF H 0.860957 0.499578 0.913705 0.356 Uiso 0.382(12) 1 calc GR . P F 2
H1A H 0.797(15) 0.351(5) 0.497(12) 0.356 Uiso 1 1 d R . . . .
H1B H 0.913(11) 0.356(4) 0.486(11) 0.356 Uiso 1 1 d DR . . . .
C6K2 C 0.978(5) 0.4563(6) 0.8778(14) 0.24(3) Uani 0.5 1 d D . P F 1
H6KC H 0.890868 0.464048 0.869818 0.291 Uiso 0.5 1 calc R . P F 1
H6KD H 1.031272 0.476302 0.866319 0.291 Uiso 0.5 1 calc DR . P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F003 C24 1.338(5) . ?
F004 C22 1.339(4) . ?
F14 C14 1.340(5) . ?
F006 C24 1.349(5) . ?
F16 C14 1.343(4) . ?
F008 C24 1.339(5) . ?
F51 C52 1.338(5) . ?
F15 C14 1.343(5) . ?
F00B C22 1.327(5) . ?
F00C C22 1.339(4) . ?
F13 C12 1.353(5) . ?
F41 C42 1.351(6) . ?
F53 C52 1.331(6) . ?
F52 C52 1.336(5) . ?
F56 C54 1.352(6) . ?
N1 C1 1.338(5) . ?
N1 C13 1.465(4) . ?
N1 C11 1.468(5) . ?
F12 C12 1.329(7) . ?
N2 C2 1.347(5) . ?
N2 C21 1.450(4) . ?
N2 C23 1.463(5) . ?
N3 C3 1.305(5) . ?
N3 C3A 1.477(5) . ?
N3 C3G 1.473(5) . ?
F42 C42 1.319(6) . ?
F11 C12 1.326(6) . ?
N5 C5 1.362(5) . ?
N5 C51 1.459(5) . ?
N5 C53 1.461(6) . ?
F43 C42 1.345(7) . ?
O1 H1A 0.79(16) . ?
O1 H1B 0.85(2) . ?
F46 C44 1.342(7) . ?
C1 C3 1.394(5) . ?
C1 C2 1.372(5) . ?
N4 C4 1.346(5) . ?
N4 C41 1.451(6) . ?
N4 C43 1.454(6) . ?
F54 C54 1.325(6) . ?
C3 C2 1.388(5) . ?
N6 C6 1.309(6) . ?
N6 C6G 1.478(6) . ?
N6 C6A 1.468(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.507(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.489(7) . ?
F55 C54 1.316(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.518(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.501(6) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C3B 1.521(7) . ?
C5 C6 1.367(6) . ?
C5 C4 1.357(6) . ?
C3G H3GA 0.9700 . ?
C3G H3GB 0.9700 . ?
C3G C3H 1.519(6) . ?
C6 C4 1.393(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.500(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.489(7) . ?
C3H H3HA 0.9700 . ?
C3H H3HB 0.9700 . ?
C3H C3I 1.516(7) . ?
F45 C44 1.303(7) . ?
F44 C44 1.310(7) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.492(7) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C3C 1.509(7) . ?
C6G H6GA 0.9700 . ?
C6G H6GB 0.9700 . ?
C6G C6H 1.456(8) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C6B 1.524(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.491(8) . ?
C3I H3IA 0.9700 . ?
C3I H3IB 0.9700 . ?
C3I C3J 1.512(8) . ?
C3C H3CA 0.9700 . ?
C3C H3CB 0.9700 . ?
C3C C3D 1.469(8) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C6C 1.543(8) . ?
C6I H6IA 0.9700 . ?
C6I H6IB 0.9700 . ?
C6I H6IC 0.9700 . ?
C6I H6ID 0.9700 . ?
C6I C6H 1.499(8) . ?
C6I C6J2 1.508(13) . ?
C6I C6J1 1.42(2) . ?
C3J H3JA 0.9700 . ?
C3J H3JB 0.9700 . ?
C3J C3K 1.498(10) . ?
C6C H6CA 0.9700 . ?
C6C H6CB 0.9700 . ?
C6C C6D 1.487(8) . ?
C6H H6HA 0.9700 . ?
C6H H6HB 0.9700 . ?
C3D H3DA 0.9700 . ?
C3D H3DB 0.9700 . ?
C3D C3E 1.543(9) . ?
C6D H6DA 0.9700 . ?
C6D H6DB 0.9700 . ?
C6D C6E 1.542(12) . ?
C3E H3EA 0.9700 . ?
C3E H3EB 0.9700 . ?
C3E C3F 1.504(10) . ?
C3K H3KA 0.9700 . ?
C3K H3KB 0.9700 . ?
C3K H3KC 0.9700 . ?
C3K H3KD 0.9700 . ?
C3K C3L2 1.389(17) . ?
C3K C3L1 1.386(15) . ?
C3F H3FA 0.9600 . ?
C3F H3FB 0.9600 . ?
C3F H3FC 0.9600 . ?
C6E H6EA 0.9700 . ?
C6E H6EB 0.9700 . ?
C6E C6F 1.603(13) . ?
C6F H6FA 0.9600 . ?
C6F H6FB 0.9600 . ?
C6F H6FC 0.9600 . ?
C3L2 H3LA 0.9600 . ?
C3L2 H3LB 0.9600 . ?
C3L2 H3LC 0.9600 . ?
C6J2 H6JA 0.9700 . ?
C6J2 H6JB 0.9700 . ?
C6J2 C6K2 1.452(18) . ?
C6L2 H6LA 0.9600 . ?
C6L2 H6LB 0.9600 . ?
C6L2 H6LC 0.9600 . ?
C6L2 C6K2 1.545(19) . ?
C6J1 H6JC 0.9700 . ?
C6J1 H6JD 0.9700 . ?
C6J1 C6K1 1.442(18) . ?
C6K1 H6KA 0.9700 . ?
C6K1 H6KB 0.9700 . ?
C6K1 C6L1 1.521(19) . ?
C3L1 H3LD 0.9600 . ?
C3L1 H3LE 0.9600 . ?
C3L1 H3LF 0.9600 . ?
C6L1 H6LD 0.9600 . ?
C6L1 H6LE 0.9600 . ?
C6L1 H6LF 0.9600 . ?
C6K2 H6KC 0.9700 . ?
C6K2 H6KD 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C13 120.7(3) . . ?
C1 N1 C11 120.1(3) . . ?
C13 N1 C11 119.2(3) . . ?
C2 N2 C21 120.4(3) . . ?
C2 N2 C23 118.1(3) . . ?
C21 N2 C23 118.4(3) . . ?
C3 N3 C3A 119.1(3) . . ?
C3 N3 C3G 121.8(3) . . ?
C3G N3 C3A 119.2(3) . . ?
C5 N5 C51 118.2(4) . . ?
C5 N5 C53 120.2(4) . . ?
C51 N5 C53 118.0(3) . . ?
H1A O1 H1B 101(10) . . ?
N1 C1 C3 149.6(3) . . ?
N1 C1 C2 150.2(3) . . ?
C2 C1 C3 60.2(3) . . ?
C4 N4 C41 119.4(4) . . ?
C4 N4 C43 119.4(4) . . ?
C41 N4 C43 119.0(4) . . ?
N3 C3 C1 152.2(4) . . ?
N3 C3 C2 148.7(4) . . ?
C2 C3 C1 59.1(3) . . ?
C6 N6 C6G 121.0(4) . . ?
C6 N6 C6A 121.9(4) . . ?
C6A N6 C6G 116.9(4) . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
N1 C13 C14 109.8(4) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N1 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
N1 C11 C12 110.2(3) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N2 C2 C1 150.7(4) . . ?
N2 C2 C3 148.6(4) . . ?
C1 C2 C3 60.7(3) . . ?
N2 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
N2 C21 C22 110.3(3) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 C24 110.6(3) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
F14 C14 F16 107.3(3) . . ?
F14 C14 F15 107.1(4) . . ?
F14 C14 C13 113.0(3) . . ?
F16 C14 F15 106.4(3) . . ?
F16 C14 C13 110.0(4) . . ?
F15 C14 C13 112.7(3) . . ?
N3 C3A H3AA 109.2 . . ?
N3 C3A H3AB 109.2 . . ?
N3 C3A C3B 111.9(3) . . ?
H3AA C3A H3AB 107.9 . . ?
C3B C3A H3AA 109.2 . . ?
C3B C3A H3AB 109.2 . . ?
F003 C24 F006 106.3(4) . . ?
F003 C24 F008 106.9(3) . . ?
F003 C24 C23 112.1(3) . . ?
F006 C24 C23 112.4(3) . . ?
F008 C24 F006 106.8(3) . . ?
F008 C24 C23 111.9(4) . . ?
N5 C5 C6 149.1(4) . . ?
C4 C5 N5 149.4(4) . . ?
C4 C5 C6 61.5(3) . . ?
N3 C3G H3GA 109.1 . . ?
N3 C3G H3GB 109.1 . . ?
N3 C3G C3H 112.4(3) . . ?
H3GA C3G H3GB 107.9 . . ?
C3H C3G H3GA 109.1 . . ?
C3H C3G H3GB 109.1 . . ?
F004 C22 C21 112.6(3) . . ?
F00B C22 F004 106.3(3) . . ?
F00B C22 F00C 108.0(4) . . ?
F00B C22 C21 112.4(3) . . ?
F00C C22 F004 106.6(3) . . ?
F00C C22 C21 110.6(3) . . ?
N6 C6 C5 150.2(4) . . ?
N6 C6 C4 150.8(4) . . ?
C5 C6 C4 58.9(3) . . ?
N4 C4 C5 151.5(4) . . ?
N4 C4 C6 148.9(4) . . ?
C5 C4 C6 59.6(3) . . ?
N5 C51 H51A 109.6 . . ?
N5 C51 H51B 109.6 . . ?
N5 C51 C52 110.1(4) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
N5 C53 H53A 109.0 . . ?
N5 C53 H53B 109.0 . . ?
N5 C53 C54 112.8(4) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C3G C3H H3HA 108.9 . . ?
C3G C3H H3HB 108.9 . . ?
H3HA C3H H3HB 107.7 . . ?
C3I C3H C3G 113.3(4) . . ?
C3I C3H H3HA 108.9 . . ?
C3I C3H H3HB 108.9 . . ?
F51 C52 C51 112.0(4) . . ?
F53 C52 F51 105.9(4) . . ?
F53 C52 F52 107.4(4) . . ?
F53 C52 C51 114.1(4) . . ?
F52 C52 F51 105.9(4) . . ?
F52 C52 C51 111.1(4) . . ?
F13 C12 C11 112.3(4) . . ?
F12 C12 F13 105.9(4) . . ?
F12 C12 C11 112.9(4) . . ?
F11 C12 F13 105.4(4) . . ?
F11 C12 F12 107.5(5) . . ?
F11 C12 C11 112.4(4) . . ?
N4 C41 H41A 109.2 . . ?
N4 C41 H41B 109.2 . . ?
N4 C41 C42 112.0(4) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C3A C3B H3BA 108.2 . . ?
C3A C3B H3BB 108.2 . . ?
H3BA C3B H3BB 107.4 . . ?
C3C C3B C3A 116.2(4) . . ?
C3C C3B H3BA 108.2 . . ?
C3C C3B H3BB 108.2 . . ?
N6 C6G H6GA 108.6 . . ?
N6 C6G H6GB 108.6 . . ?
H6GA C6G H6GB 107.6 . . ?
C6H C6G N6 114.7(4) . . ?
C6H C6G H6GA 108.6 . . ?
C6H C6G H6GB 108.6 . . ?
F41 C42 C41 111.0(4) . . ?
F42 C42 F41 108.0(4) . . ?
F42 C42 F43 108.0(4) . . ?
F42 C42 C41 110.9(5) . . ?
F43 C42 F41 105.8(5) . . ?
F43 C42 C41 112.8(5) . . ?
N6 C6A H6AA 109.3 . . ?
N6 C6A H6AB 109.3 . . ?
N6 C6A C6B 111.7(4) . . ?
H6AA C6A H6AB 107.9 . . ?
C6B C6A H6AA 109.3 . . ?
C6B C6A H6AB 109.3 . . ?
N4 C43 H43A 108.6 . . ?
N4 C43 H43B 108.6 . . ?
N4 C43 C44 114.6(5) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
F56 C54 C53 110.1(4) . . ?
F54 C54 F56 105.7(4) . . ?
F54 C54 C53 113.0(4) . . ?
F55 C54 F56 106.9(4) . . ?
F55 C54 F54 107.5(5) . . ?
F55 C54 C53 113.2(4) . . ?
C3H C3I H3IA 108.9 . . ?
C3H C3I H3IB 108.9 . . ?
H3IA C3I H3IB 107.7 . . ?
C3J C3I C3H 113.3(5) . . ?
C3J C3I H3IA 108.9 . . ?
C3J C3I H3IB 108.9 . . ?
C3B C3C H3CA 108.8 . . ?
C3B C3C H3CB 108.8 . . ?
H3CA C3C H3CB 107.7 . . ?
C3D C3C C3B 113.6(5) . . ?
C3D C3C H3CA 108.8 . . ?
C3D C3C H3CB 108.8 . . ?
F46 C44 C43 110.6(5) . . ?
F45 C44 F46 104.9(5) . . ?
F45 C44 F44 108.8(7) . . ?
F45 C44 C43 112.1(5) . . ?
F44 C44 F46 108.4(5) . . ?
F44 C44 C43 111.8(5) . . ?
C6A C6B H6BA 109.4 . . ?
C6A C6B H6BB 109.4 . . ?
C6A C6B C6C 111.3(5) . . ?
H6BA C6B H6BB 108.0 . . ?
C6C C6B H6BA 109.4 . . ?
C6C C6B H6BB 109.4 . . ?
H6IA C6I H6IB 106.9 . . ?
H6IC C6I H6ID 108.9 . . ?
C6H C6I H6IA 107.2 . . ?
C6H C6I H6IB 107.2 . . ?
C6H C6I H6IC 110.9 . . ?
C6H C6I H6ID 110.9 . . ?
C6H C6I C6J2 120.3(8) . . ?
C6J2 C6I H6IA 107.2 . . ?
C6J2 C6I H6IB 107.2 . . ?
C6J1 C6I H6IC 110.9 . . ?
C6J1 C6I H6ID 110.9 . . ?
C6J1 C6I C6H 104.3(10) . . ?
C3I C3J H3JA 108.6 . . ?
C3I C3J H3JB 108.6 . . ?
H3JA C3J H3JB 107.5 . . ?
C3K C3J C3I 114.8(7) . . ?
C3K C3J H3JA 108.6 . . ?
C3K C3J H3JB 108.6 . . ?
C6B C6C H6CA 108.8 . . ?
C6B C6C H6CB 108.8 . . ?
H6CA C6C H6CB 107.7 . . ?
C6D C6C C6B 113.9(5) . . ?
C6D C6C H6CA 108.8 . . ?
C6D C6C H6CB 108.8 . . ?
C6G C6H C6I 114.5(5) . . ?
C6G C6H H6HA 108.6 . . ?
C6G C6H H6HB 108.6 . . ?
C6I C6H H6HA 108.6 . . ?
C6I C6H H6HB 108.6 . . ?
H6HA C6H H6HB 107.6 . . ?
C3C C3D H3DA 109.0 . . ?
C3C C3D H3DB 109.0 . . ?
C3C C3D C3E 112.8(6) . . ?
H3DA C3D H3DB 107.8 . . ?
C3E C3D H3DA 109.0 . . ?
C3E C3D H3DB 109.0 . . ?
C6C C6D H6DA 109.8 . . ?
C6C C6D H6DB 109.8 . . ?
C6C C6D C6E 109.6(7) . . ?
H6DA C6D H6DB 108.2 . . ?
C6E C6D H6DA 109.8 . . ?
C6E C6D H6DB 109.8 . . ?
C3D C3E H3EA 109.4 . . ?
C3D C3E H3EB 109.4 . . ?
H3EA C3E H3EB 108.0 . . ?
C3F C3E C3D 111.2(7) . . ?
C3F C3E H3EA 109.4 . . ?
C3F C3E H3EB 109.4 . . ?
C3J C3K H3KA 109.9 . . ?
C3J C3K H3KB 109.9 . . ?
C3J C3K H3KC 106.4 . . ?
C3J C3K H3KD 106.4 . . ?
H3KA C3K H3KB 108.3 . . ?
H3KC C3K H3KD 106.5 . . ?
C3L2 C3K C3J 108.8(11) . . ?
C3L2 C3K H3KA 109.9 . . ?
C3L2 C3K H3KB 109.9 . . ?
C3L1 C3K C3J 123.7(12) . . ?
C3L1 C3K H3KC 106.4 . . ?
C3L1 C3K H3KD 106.4 . . ?
C3E C3F H3FA 109.5 . . ?
C3E C3F H3FB 109.5 . . ?
C3E C3F H3FC 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
C6D C6E H6EA 110.6 . . ?
C6D C6E H6EB 110.6 . . ?
C6D C6E C6F 105.6(10) . . ?
H6EA C6E H6EB 108.8 . . ?
C6F C6E H6EA 110.6 . . ?
C6F C6E H6EB 110.6 . . ?
C6E C6F H6FA 109.5 . . ?
C6E C6F H6FB 109.5 . . ?
C6E C6F H6FC 109.5 . . ?
H6FA C6F H6FB 109.5 . . ?
H6FA C6F H6FC 109.5 . . ?
H6FB C6F H6FC 109.5 . . ?
C3K C3L2 H3LA 109.5 . . ?
C3K C3L2 H3LB 109.5 . . ?
C3K C3L2 H3LC 109.5 . . ?
H3LA C3L2 H3LB 109.5 . . ?
H3LA C3L2 H3LC 109.5 . . ?
H3LB C3L2 H3LC 109.5 . . ?
C6I C6J2 H6JA 107.9 . . ?
C6I C6J2 H6JB 107.9 . . ?
H6JA C6J2 H6JB 107.2 . . ?
C6K2 C6J2 C6I 117.5(16) . . ?
C6K2 C6J2 H6JA 107.9 . . ?
C6K2 C6J2 H6JB 107.9 . . ?
H6LA C6L2 H6LB 109.5 . . ?
H6LA C6L2 H6LC 109.5 . . ?
H6LB C6L2 H6LC 109.5 . . ?
C6K2 C6L2 H6LA 109.5 . . ?
C6K2 C6L2 H6LB 109.5 . . ?
C6K2 C6L2 H6LC 109.5 . . ?
C6I C6J1 H6JC 106.1 . . ?
C6I C6J1 H6JD 106.1 . . ?
C6I C6J1 C6K1 125(2) . . ?
H6JC C6J1 H6JD 106.3 . . ?
C6K1 C6J1 H6JC 106.1 . . ?
C6K1 C6J1 H6JD 106.1 . . ?
C6J1 C6K1 H6KA 107.0 . . ?
C6J1 C6K1 H6KB 107.0 . . ?
C6J1 C6K1 C6L1 121(3) . . ?
H6KA C6K1 H6KB 106.7 . . ?
C6L1 C6K1 H6KA 107.0 . . ?
C6L1 C6K1 H6KB 107.0 . . ?
C3K C3L1 H3LD 109.5 . . ?
C3K C3L1 H3LE 109.5 . . ?
C3K C3L1 H3LF 109.5 . . ?
H3LD C3L1 H3LE 109.5 . . ?
H3LD C3L1 H3LF 109.5 . . ?
H3LE C3L1 H3LF 109.5 . . ?
C6K1 C6L1 H6LD 109.5 . . ?
C6K1 C6L1 H6LE 109.5 . . ?
C6K1 C6L1 H6LF 109.5 . . ?
H6LD C6L1 H6LE 109.5 . . ?
H6LD C6L1 H6LF 109.5 . . ?
H6LE C6L1 H6LF 109.5 . . ?
C6J2 C6K2 C6L2 113(2) . . ?
C6J2 C6K2 H6KC 109.1 . . ?
C6J2 C6K2 H6KD 109.1 . . ?
C6L2 C6K2 H6KC 109.1 . . ?
C6L2 C6K2 H6KD 109.1 . . ?
H6KC C6K2 H6KD 107.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.121
_oxdiff_exptl_absorpt_empirical_full_min 0.587
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, diethylether, water'
