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

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

data_kt9
_database_code_depnum_ccdc_archive 'CCDC 2220394'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'PAA F4TCNQ'
_chemical_formula_moiety         '2(C32 H28 N2 Si2), C6 F2 N2, 0.75[CH2Cl2]'
_chemical_formula_sum            'C70 H56 F2 N6 Si4'
_chemical_formula_weight         1131.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.2541 0.3302 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.921(4)
_cell_length_b                   19.255(2)
_cell_length_c                   25.544(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.364(12)
_cell_angle_gamma                90
_cell_volume                     12982(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    28086
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.58
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.2417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45229
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.644
_diffrn_reflns_theta_max         67.644
_diffrn_reflns_theta_min         3.349
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
 776 frames, detector distance = 41 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D Cu Microfocus Source'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5898
_reflns_number_total             11390
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+113.9006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2267
_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. Rigid body (RIGU) restrains
 C1, Si1, C3, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34, Si4, C33, C35
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C7(H7), C60(H60), C39(H39), C57(H57), C64(H64), C40(H40), C62(H62),
 C55(H55), C23(H23), C8(H8), C59(H59), C56(H56), C25(H25), C28(H28), C24(H24),
 C63(H63), C31(H31), C27(H27), C30(H30)
3.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C46(H46A,H46B,
 H46C), C16(H16A,H16B,H16C), C34(H34A,H34B,H34C), C15(H15A,H15B,H15C), C47(H47A,
 H47B,H47C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C14(H14A,H14B,H14C), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.23860(6) 0.51319(9) 0.65375(7) 0.0360(4) Uani 1 1 d . . . . .
Si4 Si 0.58343(7) 0.22013(10) 0.33054(7) 0.0398(4) Uani 1 1 d . . . . .
Si1 Si 0.54904(7) 0.07925(10) 0.67469(7) 0.0440(5) Uani 1 1 d . . . . .
Si3 Si 0.27830(7) 0.65865(10) 0.32707(7) 0.0402(5) Uani 1 1 d . . . . .
F2 F 0.19379(11) 0.36529(16) 0.50906(12) 0.0312(7) Uani 1 1 d . . . . .
F1 F 0.24043(11) 0.30262(16) 0.59634(12) 0.0309(7) Uani 1 1 d . . . . .
N4 N 0.42027(14) 0.2460(2) 0.57893(16) 0.0204(10) Uani 1 1 d . . . . .
N6 N 0.40970(14) 0.4908(2) 0.42143(16) 0.0205(9) Uani 1 1 d . . . . .
N3 N 0.35250(15) 0.3588(2) 0.57455(16) 0.0219(10) Uani 1 1 d . . . . .
N5 N 0.47769(15) 0.3781(2) 0.42224(16) 0.0202(9) Uani 1 1 d . . . . .
C19 C 0.40523(18) 0.2408(3) 0.4832(2) 0.0227(12) Uani 1 1 d . . . . .
C32 C 0.4373(2) 0.1837(3) 0.4838(2) 0.0265(13) Uani 1 1 d . . . . .
H32 H 0.453344 0.165184 0.516338 0.032 Uiso 1 1 calc R U . . .
C17 C 0.36325(17) 0.3305(3) 0.53049(19) 0.0183(11) Uani 1 1 d . . . . .
C9 C 0.36562(18) 0.3607(3) 0.67000(19) 0.0199(11) Uani 1 1 d . . . . .
C70 C 0.22114(19) 0.3078(3) 0.5040(2) 0.0254(12) Uani 1 1 d . . . . .
C41 C 0.39141(18) 0.4889(3) 0.32528(19) 0.0214(11) Uani 1 1 d . . . . .
C10 C 0.37637(18) 0.3320(3) 0.6220(2) 0.0206(11) Uani 1 1 d . . . . .
C51 C 0.49525(18) 0.3766(3) 0.5185(2) 0.0196(11) Uani 1 1 d . . . . .
C29 C 0.3879(2) 0.2373(3) 0.3851(2) 0.0259(12) Uani 1 1 d . . . . .
N2 N 0.3584(2) 0.0743(3) 0.6004(2) 0.0493(15) Uani 1 1 d . . . . .
C7 C 0.42563(18) 0.2789(3) 0.7208(2) 0.0230(12) Uani 1 1 d . . . . .
H7 H 0.441959 0.262132 0.753826 0.028 Uiso 1 1 calc R U . . .
C60 C 0.5029(2) 0.4074(3) 0.6654(2) 0.0259(12) Uani 1 1 d . . . . .
H60 H 0.519973 0.389537 0.697805 0.031 Uiso 1 1 calc R U . . .
C39 C 0.43590(18) 0.4066(3) 0.2787(2) 0.0221(12) Uani 1 1 d . . . . .
H39 H 0.441912 0.389215 0.246524 0.027 Uiso 1 1 calc R U . . .
C38 C 0.46160(18) 0.3792(3) 0.32644(19) 0.0198(11) Uani 1 1 d . . . . .
C6 C 0.43620(18) 0.2499(3) 0.6749(2) 0.0207(11) Uani 1 1 d . . . . .
C57 C 0.4098(2) 0.5468(3) 0.6137(2) 0.0252(12) Uani 1 1 d . . . . .
H57 H 0.403885 0.565170 0.645524 0.030 Uiso 1 1 calc R U . . .
C58 C 0.44358(19) 0.4908(3) 0.6153(2) 0.0248(12) Uani 1 1 d . . . . .
C64 C 0.52797(19) 0.3209(3) 0.5205(2) 0.0243(12) Uani 1 1 d . . . . .
H64 H 0.533513 0.301396 0.488855 0.029 Uiso 1 1 calc R U . . .
C26 C 0.32265(19) 0.3540(3) 0.3809(2) 0.0251(12) Uani 1 1 d . . . . .
C54 C 0.42635(18) 0.4930(3) 0.51755(19) 0.0198(11) Uani 1 1 d . . . . .
C5 C 0.47204(19) 0.1947(3) 0.6765(2) 0.0232(12) Uani 1 1 d . . . . .
C40 C 0.40054(18) 0.4610(3) 0.2784(2) 0.0272(13) Uani 1 1 d . . . . .
H40 H 0.383079 0.478241 0.245997 0.033 Uiso 1 1 calc R U . . .
C42 C 0.41835(18) 0.4625(3) 0.3754(2) 0.0205(11) Uani 1 1 d . . . . .
C62 C 0.54465(19) 0.3213(3) 0.6158(2) 0.0275(13) Uani 1 1 d . . . . .
H62 H 0.561396 0.302395 0.647948 0.033 Uiso 1 1 calc R U . . .
C55 C 0.39325(19) 0.5483(3) 0.5181(2) 0.0232(12) Uani 1 1 d . . . . .
H55 H 0.376341 0.567538 0.486100 0.028 Uiso 1 1 calc R U . . .
C22 C 0.33888(18) 0.3591(3) 0.4792(2) 0.0203(11) Uani 1 1 d . . . . .
C61 C 0.51139(19) 0.3784(3) 0.6162(2) 0.0241(12) Uani 1 1 d . . . . .
C13 C 0.2946(2) 0.4571(3) 0.6621(2) 0.0300(13) Uani 1 1 d . . . . .
C18 C 0.39682(17) 0.2721(3) 0.5326(2) 0.0197(11) Uani 1 1 d . . . . .
C52 C 0.48589(18) 0.4062(3) 0.5663(2) 0.0212(11) Uani 1 1 d . . . . .
C12 C 0.32797(18) 0.4138(3) 0.6668(2) 0.0227(12) Uani 1 1 d . . . . .
C49 C 0.43496(17) 0.4632(3) 0.46660(19) 0.0194(11) Uani 1 1 d . . . . .
C23 C 0.30744(19) 0.4179(3) 0.4753(2) 0.0253(12) Uani 1 1 d . . . . .
H23 H 0.301959 0.439192 0.506370 0.030 Uiso 1 1 calc R U . . .
C36 C 0.5294(2) 0.2794(3) 0.3268(2) 0.0310(13) Uani 1 1 d . . . . .
C50 C 0.46897(17) 0.4060(3) 0.46747(19) 0.0180(11) Uani 1 1 d . . . . .
C8 C 0.39023(18) 0.3339(3) 0.7183(2) 0.0243(12) Uani 1 1 d . . . . .
H8 H 0.383474 0.352302 0.749851 0.029 Uiso 1 1 calc R U . . .
C53 C 0.45203(18) 0.4634(3) 0.56604(19) 0.0199(11) Uani 1 1 d . . . . .
C67 C 0.29796(19) 0.2048(3) 0.6483(2) 0.0291(13) Uani 1 1 d . . . . .
C59 C 0.46996(19) 0.4608(3) 0.6648(2) 0.0246(12) Uani 1 1 d . . . . .
H59 H 0.464257 0.478505 0.697010 0.030 Uiso 1 1 calc R U . . .
C20 C 0.37999(18) 0.2682(3) 0.43373(19) 0.0211(11) Uani 1 1 d . . . . .
C68 C 0.27649(18) 0.2156(3) 0.5489(2) 0.0234(12) Uani 1 1 d . . . . .
C69 C 0.24502(19) 0.2769(3) 0.5490(2) 0.0231(12) Uani 1 1 d . . . . .
C11 C 0.41089(17) 0.2762(3) 0.62419(18) 0.0184(11) Uani 1 1 d . . . . .
C21 C 0.34674(18) 0.3271(3) 0.4312(2) 0.0238(12) Uani 1 1 d . . . . .
C56 C 0.3854(2) 0.5749(3) 0.5663(2) 0.0280(13) Uani 1 1 d . . . . .
H56 H 0.363405 0.612056 0.566505 0.034 Uiso 1 1 calc R U . . .
C25 C 0.29151(19) 0.4128(3) 0.3793(2) 0.0279(13) Uani 1 1 d . . . . .
H25 H 0.275381 0.430777 0.346557 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3623(2) 0.2659(3) 0.3355(2) 0.0329(14) Uani 1 1 d . . . . .
H28 H 0.367278 0.245741 0.303849 0.040 Uiso 1 1 calc R U . . .
C24 C 0.28457(19) 0.4445(3) 0.4264(2) 0.0282(13) Uani 1 1 d . . . . .
H24 H 0.264365 0.483969 0.424833 0.034 Uiso 1 1 calc R U . . .
C63 C 0.5525(2) 0.2937(3) 0.5685(2) 0.0294(13) Uani 1 1 d . . . . .
H63 H 0.574474 0.256368 0.568926 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4456(2) 0.1542(3) 0.4369(2) 0.0346(14) Uani 1 1 d . . . . .
H31 H 0.467448 0.116597 0.438058 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5032(2) 0.1489(3) 0.6781(2) 0.0292(13) Uani 1 1 d . . . . .
C66 C 0.3012(2) 0.1833(3) 0.5950(2) 0.0277(13) Uani 1 1 d . . . . .
C27 C 0.3311(2) 0.3212(3) 0.3330(2) 0.0296(13) Uani 1 1 d . . . . .
H27 H 0.314873 0.338182 0.299930 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4985(2) 0.3244(3) 0.3270(2) 0.0251(12) Uani 1 1 d . . . . .
C45 C 0.3255(2) 0.5902(3) 0.3249(2) 0.0305(13) Uani 1 1 d . . . . .
C43 C 0.45304(17) 0.4065(3) 0.37624(19) 0.0178(11) Uani 1 1 d . . . . .
C44 C 0.35595(19) 0.5443(3) 0.3251(2) 0.0242(12) Uani 1 1 d . . . . .
C30 C 0.4213(2) 0.1807(3) 0.3884(2) 0.0327(14) Uani 1 1 d . . . . .
H30 H 0.427180 0.160644 0.357032 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2482(3) 0.6392(4) 0.3853(3) 0.069(2) Uani 1 1 d . . . . .
H48A H 0.226421 0.599468 0.377269 0.103 Uiso 1 1 calc R U . . .
H48B H 0.228572 0.678477 0.392361 0.103 Uiso 1 1 calc R U . . .
H48C H 0.273992 0.629549 0.416068 0.103 Uiso 1 1 calc R U . . .
C65 C 0.3327(2) 0.1225(3) 0.5952(2) 0.0372(15) Uani 1 1 d . . . . .
C33 C 0.6398(2) 0.2755(3) 0.3296(3) 0.0467(17) Uani 1 1 d . . . . .
H33A H 0.634399 0.302302 0.297323 0.070 Uiso 1 1 calc R U . . .
H33B H 0.669123 0.246564 0.331253 0.070 Uiso 1 1 calc R U . . .
H33C H 0.645026 0.306161 0.359841 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5719(3) 0.1606(4) 0.2719(3) 0.0548(19) Uani 1 1 d . . . . .
H35A H 0.547195 0.126323 0.276573 0.082 Uiso 1 1 calc R U . . .
H35B H 0.602961 0.137934 0.268928 0.082 Uiso 1 1 calc R U . . .
H35C H 0.559503 0.186779 0.240041 0.082 Uiso 1 1 calc R U . . .
C46 C 0.3113(3) 0.7428(4) 0.3351(3) 0.060(2) Uani 1 1 d . . . . .
H46A H 0.334971 0.743592 0.368542 0.090 Uiso 1 1 calc R U . . .
H46B H 0.287079 0.779495 0.334403 0.090 Uiso 1 1 calc R U . . .
H46C H 0.329235 0.749267 0.306416 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2418(3) 0.5624(4) 0.7167(3) 0.059(2) Uani 1 1 d . . . . .
H16A H 0.242859 0.530466 0.745796 0.089 Uiso 1 1 calc R U . . .
H16B H 0.212470 0.591533 0.713764 0.089 Uiso 1 1 calc R U . . .
H16C H 0.271798 0.590612 0.723225 0.089 Uiso 1 1 calc R U . . .
C34 C 0.5892(3) 0.1691(5) 0.3931(3) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.595340 0.199928 0.423151 0.124 Uiso 1 1 calc R U . . .
H34B H 0.616976 0.137060 0.395693 0.124 Uiso 1 1 calc R U . . .
H34C H 0.558443 0.143777 0.392651 0.124 Uiso 1 1 calc R U . . .
C15 C 0.1821(2) 0.4560(4) 0.6393(3) 0.057(2) Uani 1 1 d . . . . .
H15A H 0.180467 0.433894 0.605333 0.086 Uiso 1 1 calc R U . . .
H15B H 0.152120 0.483239 0.638498 0.086 Uiso 1 1 calc R U . . .
H15C H 0.184569 0.421253 0.666664 0.086 Uiso 1 1 calc R U . . .
C47 C 0.2312(2) 0.6570(4) 0.2631(3) 0.055(2) Uani 1 1 d . . . . .
H47A H 0.248363 0.661851 0.233783 0.082 Uiso 1 1 calc R U . . .
H47B H 0.207637 0.694541 0.262589 0.082 Uiso 1 1 calc R U . . .
H47C H 0.213191 0.613633 0.260014 0.082 Uiso 1 1 calc R U . . .
C3 C 0.5977(3) 0.0781(4) 0.7369(3) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.619705 0.117383 0.737402 0.095 Uiso 1 1 calc R U . . .
H3B H 0.617112 0.036070 0.738407 0.095 Uiso 1 1 calc R U . . .
H3C H 0.581455 0.080173 0.767111 0.095 Uiso 1 1 calc R U . . .
C2 C 0.5136(4) -0.0038(4) 0.6665(4) 0.085(3) Uani 1 1 d . . . . .
H2A H 0.499160 -0.012012 0.697461 0.128 Uiso 1 1 calc R U . . .
H2B H 0.536227 -0.041024 0.662482 0.128 Uiso 1 1 calc R U . . .
H2C H 0.487025 -0.001271 0.635412 0.128 Uiso 1 1 calc R U . . .
C14 C 0.2398(3) 0.5728(4) 0.5966(3) 0.075(3) Uani 1 1 d . . . . .
H14A H 0.269332 0.601847 0.604685 0.113 Uiso 1 1 calc R U . . .
H14B H 0.209961 0.601209 0.590609 0.113 Uiso 1 1 calc R U . . .
H14C H 0.240866 0.546009 0.565161 0.113 Uiso 1 1 calc R U . . .
C1 C 0.5772(4) 0.0999(5) 0.6156(4) 0.109(4) Uani 1 1 d . . . . .
H1A H 0.550741 0.104220 0.584515 0.163 Uiso 1 1 calc R U . . .
H1B H 0.599879 0.063284 0.610096 0.163 Uiso 1 1 calc R U . . .
H1C H 0.595615 0.142813 0.621587 0.163 Uiso 1 1 calc R U . . .
N1 N 0.29741(19) 0.2167(3) 0.6924(2) 0.0407(13) 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
Si2 C13 1.833(6) . ?
Si2 C16 1.854(7) . ?
Si2 C15 1.854(7) . ?
Si2 C14 1.862(8) . ?
Si4 C36 1.836(6) . ?
Si4 C33 1.859(7) . ?
Si4 C35 1.863(7) . ?
Si4 C34 1.855(7) . ?
Si1 C4 1.835(6) . ?
Si1 C3 1.849(7) . ?
Si1 C2 1.852(9) . ?
Si1 C1 1.862(8) . ?
Si3 C45 1.839(6) . ?
Si3 C48 1.866(7) . ?
Si3 C46 1.841(8) . ?
Si3 C47 1.861(7) . ?
F2 C70 1.350(6) . ?
F1 C69 1.335(6) . ?
N4 C18 1.325(6) . ?
N4 C11 1.361(6) . ?
N6 C42 1.358(6) . ?
N6 C49 1.329(6) . ?
N3 C17 1.332(6) . ?
N3 C10 1.358(6) . ?
N5 C50 1.336(6) . ?
N5 C43 1.346(6) . ?
C19 C32 1.395(7) . ?
C19 C18 1.457(7) . ?
C19 C20 1.413(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.383(7) . ?
C17 C22 1.454(7) . ?
C17 C18 1.438(7) . ?
C9 C10 1.425(7) . ?
C9 C12 1.430(7) . ?
C9 C8 1.381(7) . ?
C70 C68 1.438(7) 7_556 ?
C70 C69 1.340(7) . ?
C41 C40 1.377(7) . ?
C41 C42 1.434(7) . ?
C41 C44 1.431(7) . ?
C10 C11 1.415(7) . ?
C51 C64 1.383(7) . ?
C51 C52 1.416(7) . ?
C51 C50 1.468(7) . ?
C29 C20 1.431(7) . ?
C29 C28 1.429(7) . ?
C29 C30 1.403(8) . ?
N2 C65 1.149(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(7) . ?
C7 C8 1.418(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.434(7) . ?
C60 C59 1.356(7) . ?
C39 H39 0.9300 . ?
C39 C38 1.384(7) . ?
C39 C40 1.414(7) . ?
C38 C37 1.448(7) . ?
C38 C43 1.436(7) . ?
C6 C5 1.430(7) . ?
C6 C11 1.431(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.405(7) . ?
C57 C56 1.368(7) . ?
C58 C53 1.424(7) . ?
C58 C59 1.443(7) . ?
C64 H64 0.9300 . ?
C64 C63 1.376(7) . ?
C26 C21 1.418(7) . ?
C26 C25 1.405(8) . ?
C26 C27 1.435(7) . ?
C54 C55 1.390(7) . ?
C54 C49 1.482(7) . ?
C54 C53 1.414(7) . ?
C5 C4 1.214(7) . ?
C40 H40 0.9300 . ?
C42 C43 1.424(7) . ?
C62 H62 0.9300 . ?
C62 C61 1.418(7) . ?
C62 C63 1.374(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.388(7) . ?
C22 C23 1.405(7) . ?
C22 C21 1.424(7) . ?
C61 C52 1.428(7) . ?
C13 C12 1.214(7) . ?
C52 C53 1.428(7) . ?
C49 C50 1.430(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(7) . ?
C36 C37 1.201(7) . ?
C8 H8 0.9300 . ?
C67 C66 1.441(8) . ?
C67 N1 1.154(7) . ?
C59 H59 0.9300 . ?
C20 C21 1.439(7) . ?
C68 C69 1.453(7) . ?
C68 C66 1.381(7) . ?
C56 H56 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.394(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.351(8) . ?
C24 H24 0.9300 . ?
C63 H63 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.381(8) . ?
C66 C65 1.446(8) . ?
C27 H27 0.9300 . ?
C45 C44 1.205(7) . ?
C30 H30 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C13 Si2 C16 107.6(3) . . ?
C13 Si2 C15 107.3(3) . . ?
C13 Si2 C14 108.3(3) . . ?
C16 Si2 C15 111.8(3) . . ?
C16 Si2 C14 111.1(4) . . ?
C15 Si2 C14 110.5(4) . . ?
C36 Si4 C33 106.5(3) . . ?
C36 Si4 C35 109.6(3) . . ?
C36 Si4 C34 107.8(3) . . ?
C33 Si4 C35 110.5(3) . . ?
C34 Si4 C33 112.6(4) . . ?
C34 Si4 C35 109.8(4) . . ?
C4 Si1 C3 109.7(3) . . ?
C4 Si1 C2 107.4(3) . . ?
C4 Si1 C1 105.5(3) . . ?
C3 Si1 C2 110.4(4) . . ?
C3 Si1 C1 111.5(4) . . ?
C2 Si1 C1 112.1(5) . . ?
C45 Si3 C48 106.9(3) . . ?
C45 Si3 C46 108.2(3) . . ?
C45 Si3 C47 108.4(3) . . ?
C46 Si3 C48 111.4(4) . . ?
C46 Si3 C47 110.1(3) . . ?
C47 Si3 C48 111.5(3) . . ?
C18 N4 C11 117.5(4) . . ?
C49 N6 C42 116.5(4) . . ?
C17 N3 C10 117.2(4) . . ?
C50 N5 C43 116.9(4) . . ?
C32 C19 C18 121.1(5) . . ?
C32 C19 C20 119.5(5) . . ?
C20 C19 C18 119.4(5) . . ?
C19 C32 H32 119.4 . . ?
C31 C32 C19 121.3(5) . . ?
C31 C32 H32 119.4 . . ?
N3 C17 C22 118.2(5) . . ?
N3 C17 C18 121.8(4) . . ?
C18 C17 C22 119.9(5) . . ?
C10 C9 C12 119.3(4) . . ?
C8 C9 C10 118.7(5) . . ?
C8 C9 C12 121.9(5) . . ?
F2 C70 C68 118.2(5) . 7_556 ?
C69 C70 F2 117.5(5) . . ?
C69 C70 C68 124.4(5) . 7_556 ?
C40 C41 C42 119.4(5) . . ?
C40 C41 C44 121.4(5) . . ?
C44 C41 C42 119.1(5) . . ?
N3 C10 C9 118.7(5) . . ?
N3 C10 C11 121.0(5) . . ?
C11 C10 C9 120.3(5) . . ?
C64 C51 C52 120.0(5) . . ?
C64 C51 C50 121.6(5) . . ?
C52 C51 C50 118.3(5) . . ?
C28 C29 C20 118.8(5) . . ?
C30 C29 C20 118.3(5) . . ?
C30 C29 C28 122.9(5) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(5) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 C43 120.1(5) . . ?
C43 C38 C37 119.2(5) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 C11 119.0(5) . . ?
C5 C6 C11 119.1(5) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.7(5) . . ?
C57 C58 C53 118.2(5) . . ?
C57 C58 C59 122.5(5) . . ?
C53 C58 C59 119.3(5) . . ?
C51 C64 H64 119.4 . . ?
C63 C64 C51 121.3(5) . . ?
C63 C64 H64 119.4 . . ?
C21 C26 C27 119.4(5) . . ?
C25 C26 C21 119.0(5) . . ?
C25 C26 C27 121.6(5) . . ?
C55 C54 C49 121.1(5) . . ?
C55 C54 C53 120.3(5) . . ?
C53 C54 C49 118.6(5) . . ?
C4 C5 C6 178.7(6) . . ?
C41 C40 C39 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
N6 C42 C41 119.2(4) . . ?
N6 C42 C43 121.0(4) . . ?
C43 C42 C41 119.8(5) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C63 C62 C61 120.9(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C23 C22 C17 121.8(5) . . ?
C23 C22 C21 118.6(5) . . ?
C21 C22 C17 119.7(5) . . ?
C62 C61 C60 121.3(5) . . ?
C62 C61 C52 118.5(5) . . ?
C52 C61 C60 120.2(5) . . ?
C12 C13 Si2 172.7(5) . . ?
N4 C18 C19 119.3(5) . . ?
N4 C18 C17 121.0(5) . . ?
C17 C18 C19 119.6(4) . . ?
C51 C52 C61 118.9(5) . . ?
C51 C52 C53 121.9(5) . . ?
C53 C52 C61 119.2(5) . . ?
C13 C12 C9 176.9(6) . . ?
N6 C49 C54 117.8(4) . . ?
N6 C49 C50 122.5(5) . . ?
C50 C49 C54 119.7(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C37 C36 Si4 171.7(5) . . ?
N5 C50 C51 118.5(4) . . ?
N5 C50 C49 121.1(4) . . ?
C49 C50 C51 120.4(5) . . ?
C9 C8 C7 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C58 C53 C52 119.6(5) . . ?
C54 C53 C58 119.3(5) . . ?
C54 C53 C52 121.1(5) . . ?
N1 C67 C66 174.1(7) . . ?
C60 C59 C58 121.4(5) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C19 C20 C29 119.5(5) . . ?
C19 C20 C21 121.4(5) . . ?
C29 C20 C21 119.1(5) . . ?
C70 C68 C69 112.9(5) 7_556 . ?
C66 C68 C70 124.0(5) . 7_556 ?
C66 C68 C69 123.2(5) . . ?
F1 C69 C70 119.8(5) . . ?
F1 C69 C68 117.5(5) . . ?
C70 C69 C68 122.7(5) . . ?
N4 C11 C10 121.4(4) . . ?
N4 C11 C6 118.9(5) . . ?
C10 C11 C6 119.7(4) . . ?
C26 C21 C22 120.1(5) . . ?
C26 C21 C20 119.9(5) . . ?
C22 C21 C20 119.9(5) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(5) . . ?
C24 C25 H25 119.7 . . ?
C29 C28 H28 118.9 . . ?
C27 C28 C29 122.2(5) . . ?
C27 C28 H28 118.9 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C64 C63 H63 119.8 . . ?
C62 C63 C64 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.8(6) . . ?
C30 C31 H31 120.1 . . ?
C5 C4 Si1 175.4(5) . . ?
C67 C66 C65 112.0(5) . . ?
C68 C66 C67 124.6(5) . . ?
C68 C66 C65 123.4(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(5) . . ?
C28 C27 H27 119.7 . . ?
C36 C37 C38 179.0(6) . . ?
C44 C45 Si3 177.6(5) . . ?
N5 C43 C38 119.2(4) . . ?
N5 C43 C42 122.0(5) . . ?
C42 C43 C38 118.8(4) . . ?
C45 C44 C41 179.0(6) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
Si3 C48 H48A 109.5 . . ?
Si3 C48 H48B 109.5 . . ?
Si3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C65 C66 173.7(7) . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
F2 C70 C69 F1 1.1(7) . . . . ?
F2 C70 C69 C68 -178.6(4) . . . . ?
N6 C42 C43 N5 1.6(7) . . . . ?
N6 C42 C43 C38 -178.8(4) . . . . ?
N6 C49 C50 N5 1.3(7) . . . . ?
N6 C49 C50 C51 -178.9(4) . . . . ?
N3 C17 C22 C23 4.3(7) . . . . ?
N3 C17 C22 C21 -175.6(4) . . . . ?
N3 C17 C18 N4 -3.2(7) . . . . ?
N3 C17 C18 C19 176.8(4) . . . . ?
N3 C10 C11 N4 -2.0(7) . . . . ?
N3 C10 C11 C6 178.8(4) . . . . ?
C19 C32 C31 C30 -1.0(9) . . . . ?
C19 C20 C21 C26 178.9(5) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C32 C19 C18 N4 0.4(7) . . . . ?
C32 C19 C18 C17 -179.6(5) . . . . ?
C32 C19 C20 C29 -0.4(7) . . . . ?
C32 C19 C20 C21 -179.8(5) . . . . ?
C32 C31 C30 C29 -0.2(9) . . . . ?
C17 N3 C10 C9 -179.7(4) . . . . ?
C17 N3 C10 C11 -0.4(7) . . . . ?
C17 C22 C23 C24 179.9(5) . . . . ?
C17 C22 C21 C26 179.2(5) . . . . ?
C17 C22 C21 C20 -2.0(7) . . . . ?
C9 C10 C11 N4 177.4(5) . . . . ?
C9 C10 C11 C6 -1.9(7) . . . . ?
C70 C68 C69 F1 -180.0(4) 7_556 . . . ?
C70 C68 C69 C70 -0.2(8) 7_556 . . . ?
C70 C68 C66 C67 -178.1(5) 7_556 . . . ?
C70 C68 C66 C65 0.6(8) 7_556 . . . ?
C41 C42 C43 N5 -177.3(5) . . . . ?
C41 C42 C43 C38 2.2(7) . . . . ?
C10 N3 C17 C22 -178.9(4) . . . . ?
C10 N3 C17 C18 2.9(7) . . . . ?
C10 C9 C8 C7 0.0(7) . . . . ?
C51 C64 C63 C62 0.4(8) . . . . ?
C51 C52 C53 C58 179.4(5) . . . . ?
C51 C52 C53 C54 -0.1(7) . . . . ?
C29 C20 C21 C26 -0.5(7) . . . . ?
C29 C20 C21 C22 -179.2(5) . . . . ?
C29 C28 C27 C26 0.4(8) . . . . ?
C7 C6 C11 N4 -178.0(5) . . . . ?
C7 C6 C11 C10 1.2(7) . . . . ?
C60 C61 C52 C51 179.7(5) . . . . ?
C60 C61 C52 C53 0.2(7) . . . . ?
C39 C38 C43 N5 178.7(5) . . . . ?
C39 C38 C43 C42 -0.8(7) . . . . ?
C38 C39 C40 C41 1.3(8) . . . . ?
C6 C7 C8 C9 -0.7(8) . . . . ?
C57 C58 C53 C54 -0.1(7) . . . . ?
C57 C58 C53 C52 -179.6(5) . . . . ?
C57 C58 C59 C60 -179.1(5) . . . . ?
C58 C57 C56 C55 0.3(8) . . . . ?
C64 C51 C52 C61 1.1(7) . . . . ?
C64 C51 C52 C53 -179.4(5) . . . . ?
C64 C51 C50 N5 -0.7(7) . . . . ?
C64 C51 C50 C49 179.4(5) . . . . ?
C26 C25 C24 C23 -1.2(8) . . . . ?
C54 C55 C56 C57 -0.4(8) . . . . ?
C54 C49 C50 N5 -179.7(4) . . . . ?
C54 C49 C50 C51 0.1(7) . . . . ?
C5 C6 C11 N4 2.4(7) . . . . ?
C5 C6 C11 C10 -178.3(5) . . . . ?
C40 C41 C42 N6 179.2(5) . . . . ?
C40 C41 C42 C43 -1.9(7) . . . . ?
C40 C39 C38 C37 -178.9(5) . . . . ?
C40 C39 C38 C43 -0.9(8) . . . . ?
C42 N6 C49 C54 179.9(4) . . . . ?
C42 N6 C49 C50 -1.0(7) . . . . ?
C42 C41 C40 C39 0.1(8) . . . . ?
C62 C61 C52 C51 -0.8(7) . . . . ?
C62 C61 C52 C53 179.6(5) . . . . ?
C55 C54 C49 N6 -0.5(7) . . . . ?
C55 C54 C49 C50 -179.5(5) . . . . ?
C55 C54 C53 C58 0.0(7) . . . . ?
C55 C54 C53 C52 179.5(5) . . . . ?
C22 C17 C18 N4 178.6(4) . . . . ?
C22 C17 C18 C19 -1.5(7) . . . . ?
C22 C23 C24 C25 1.1(8) . . . . ?
C61 C60 C59 C58 -1.3(8) . . . . ?
C61 C62 C63 C64 -0.1(8) . . . . ?
C61 C52 C53 C58 -1.1(7) . . . . ?
C61 C52 C53 C54 179.4(5) . . . . ?
C18 N4 C11 C10 1.7(7) . . . . ?
C18 N4 C11 C6 -179.1(4) . . . . ?
C18 C19 C32 C31 -179.6(5) . . . . ?
C18 C19 C20 C29 -179.6(5) . . . . ?
C18 C19 C20 C21 1.0(7) . . . . ?
C18 C17 C22 C23 -177.4(5) . . . . ?
C18 C17 C22 C21 2.7(7) . . . . ?
C52 C51 C64 C63 -0.9(8) . . . . ?
C52 C51 C50 N5 -179.9(4) . . . . ?
C52 C51 C50 C49 0.2(7) . . . . ?
C12 C9 C10 N3 3.7(7) . . . . ?
C12 C9 C10 C11 -175.6(5) . . . . ?
C12 C9 C8 C7 176.8(5) . . . . ?
C49 N6 C42 C41 178.6(5) . . . . ?
C49 N6 C42 C43 -0.3(7) . . . . ?
C49 C54 C55 C56 179.3(5) . . . . ?
C49 C54 C53 C58 -179.1(4) . . . . ?
C49 C54 C53 C52 0.4(7) . . . . ?
C23 C22 C21 C26 -0.7(7) . . . . ?
C23 C22 C21 C20 178.0(5) . . . . ?
C50 N5 C43 C38 179.1(4) . . . . ?
C50 N5 C43 C42 -1.4(7) . . . . ?
C50 C51 C64 C63 180.0(5) . . . . ?
C50 C51 C52 C61 -179.7(4) . . . . ?
C50 C51 C52 C53 -0.2(7) . . . . ?
C8 C9 C10 N3 -179.4(5) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C8 C7 C6 C5 179.5(5) . . . . ?
C8 C7 C6 C11 0.1(7) . . . . ?
C53 C58 C59 C60 0.4(8) . . . . ?
C53 C54 C55 C56 0.2(8) . . . . ?
C53 C54 C49 N6 178.6(4) . . . . ?
C53 C54 C49 C50 -0.4(7) . . . . ?
C59 C60 C61 C62 -178.4(5) . . . . ?
C59 C60 C61 C52 1.0(8) . . . . ?
C59 C58 C53 C54 -179.7(5) . . . . ?
C59 C58 C53 C52 0.8(7) . . . . ?
C20 C19 C32 C31 1.2(8) . . . . ?
C20 C19 C18 N4 179.6(5) . . . . ?
C20 C19 C18 C17 -0.4(7) . . . . ?
C20 C29 C28 C27 0.3(8) . . . . ?
C20 C29 C30 C31 1.0(8) . . . . ?
C68 C70 C69 F1 180.0(5) 7_556 . . . ?
C68 C70 C69 C68 0.2(9) 7_556 . . . ?
C69 C68 C66 C67 1.6(8) . . . . ?
C69 C68 C66 C65 -179.7(5) . . . . ?
C11 N4 C18 C19 -179.2(4) . . . . ?
C11 N4 C18 C17 0.8(7) . . . . ?
C21 C26 C25 C24 0.3(8) . . . . ?
C21 C26 C27 C28 -1.1(8) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C56 C57 C58 C53 -0.1(8) . . . . ?
C56 C57 C58 C59 179.5(5) . . . . ?
C25 C26 C21 C22 0.6(7) . . . . ?
C25 C26 C21 C20 -178.1(5) . . . . ?
C25 C26 C27 C28 178.1(5) . . . . ?
C28 C29 C20 C19 -179.7(5) . . . . ?
C28 C29 C20 C21 -0.2(7) . . . . ?
C28 C29 C30 C31 179.9(5) . . . . ?
C63 C62 C61 C60 179.8(5) . . . . ?
C63 C62 C61 C52 0.4(8) . . . . ?
C66 C68 C69 F1 0.3(7) . . . . ?
C66 C68 C69 C70 -179.9(5) . . . . ?
C27 C26 C21 C22 179.9(5) . . . . ?
C27 C26 C21 C20 1.1(7) . . . . ?
C27 C26 C25 C24 -178.9(5) . . . . ?
C37 C38 C43 N5 -3.3(7) . . . . ?
C37 C38 C43 C42 177.2(5) . . . . ?
C43 N5 C50 C51 -179.9(4) . . . . ?
C43 N5 C50 C49 0.0(7) . . . . ?
C44 C41 C40 C39 179.5(5) . . . . ?
C44 C41 C42 N6 -0.2(7) . . . . ?
C44 C41 C42 C43 178.8(5) . . . . ?
C30 C29 C20 C19 -0.7(7) . . . . ?
C30 C29 C20 C21 178.7(5) . . . . ?
C30 C29 C28 C27 -178.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.522 0.022 0.000 958.2 110.9 '3 CH2Cl2'
2 -0.490 0.010 0.500 958.2 110.9 '3 CH2Cl2'

_smtbx_masks_void_probe_radius   1.15
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_raj255
_database_code_depnum_ccdc_archive 'CCDC 2220397'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'TOTA F4BQ'
_chemical_formula_moiety         'C3 F2 O, C18 H9 N O3'
_chemical_formula_sum            'C21 H9 F2 N O4'
_chemical_formula_weight         377.29
_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'

_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                   9.0452(6)
_cell_length_b                   10.1512(7)
_cell_length_c                   10.1574(7)
_cell_angle_alpha                112.442(5)
_cell_angle_beta                 94.726(5)
_cell_angle_gamma                115.784(5)
_cell_volume                     740.80(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 2 -3 0.0610
-6 -2 3 0.0360
1 -5 -3 0.1080
5 -2 -4 0.1270
2 -5 3 0.1000
-1 3 2 0.1050
-3 8 -5 0.0800

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6260
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.576
_diffrn_reflns_theta_min         2.486
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
 239 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2678
_reflns_number_total             3312
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.2176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1094
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C3(H3), C5(H5), C10(H10), C4(H4), C15(H15), C16(H16),
 C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 0.73536(9) 0.82867(9) 0.17606(9) 0.02296(19) Uani 1 1 d . . . . .
F1 F 0.40724(9) 0.73329(9) 0.04364(9) 0.02281(19) Uani 1 1 d . . . . .
O4 O 0.82191(11) 0.59338(12) 0.13523(11) 0.0226(2) Uani 1 1 d . . . . .
O1 O 0.83782(11) 0.58856(11) 0.46479(11) 0.0217(2) Uani 1 1 d . . . . .
O3 O 0.43118(11) 0.75103(11) 0.35831(10) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.26620(11) 0.17409(11) 0.12548(11) 0.0214(2) Uani 1 1 d . . . . .
N1 N 0.52096(13) 0.50717(13) 0.29436(12) 0.0183(2) Uani 1 1 d . . . . .
C19 C 0.67607(16) 0.55105(15) 0.07304(14) 0.0187(3) Uani 1 1 d . . . . .
C7 C 0.34934(16) 0.46255(16) 0.24598(14) 0.0186(3) Uani 1 1 d . . . . .
C21 C 0.45656(16) 0.62293(15) 0.02483(14) 0.0186(3) Uani 1 1 d . . . . .
C18 C 0.79085(16) 0.70752(16) 0.49121(14) 0.0195(3) Uani 1 1 d . . . . .
C6 C 0.42657(16) 0.21791(16) 0.20615(14) 0.0197(3) Uani 1 1 d . . . . .
C20 C 0.61771(16) 0.66956(15) 0.08942(14) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.22362(16) 0.29688(16) 0.16078(14) 0.0196(3) Uani 1 1 d . . . . .
C13 C 0.63333(16) 0.66808(15) 0.40990(14) 0.0186(3) Uani 1 1 d . . . . .
C12 C 0.30575(16) 0.58495(16) 0.27727(14) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.58921(16) 0.78942(16) 0.43886(14) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.55215(16) 0.38274(16) 0.29355(14) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.13820(17) 0.54295(17) 0.22267(15) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.108615 0.624174 0.243123 0.027 Uiso 1 1 calc R U . . .
C9 C 0.05475(16) 0.25213(17) 0.10562(15) 0.0229(3) Uani 1 1 d . . . . .
H9 H -0.029971 0.141449 0.049262 0.027 Uiso 1 1 calc R U . . .
C3 C 0.74649(17) 0.30220(17) 0.36538(15) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.852428 0.329613 0.419858 0.027 Uiso 1 1 calc R U . . .
C2 C 0.71075(16) 0.42455(16) 0.37481(14) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.46007(17) 0.09420(17) 0.19361(15) 0.0228(3) Uani 1 1 d . . . . .
H5 H 0.376716 -0.016253 0.133291 0.027 Uiso 1 1 calc R U . . .
C10 C 0.01423(16) 0.37632(17) 0.13624(15) 0.0237(3) Uani 1 1 d . . . . .
H10 H -0.098611 0.347244 0.097971 0.028 Uiso 1 1 calc R U . . .
C4 C 0.62132(17) 0.13772(17) 0.27307(16) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.645560 0.055100 0.264128 0.030 Uiso 1 1 calc R U . . .
C15 C 0.70324(17) 0.95112(16) 0.54415(15) 0.0221(3) Uani 1 1 d . . . . .
H15 H 0.674950 1.032860 0.561781 0.027 Uiso 1 1 calc R U . . .
C16 C 0.86193(17) 0.98917(16) 0.62354(15) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.939980 1.097675 0.694545 0.028 Uiso 1 1 calc R U . . .
C17 C 0.90563(16) 0.86795(17) 0.59853(15) 0.0223(3) Uani 1 1 d . . . . .
H17 H 1.010986 0.894713 0.653488 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 C20 1.3345(14) . ?
F1 C21 1.3326(14) . ?
O4 C19 1.2191(15) . ?
O1 C18 1.3887(15) . ?
O1 C2 1.3888(15) . ?
O3 C12 1.3892(15) . ?
O3 C14 1.3941(15) . ?
O2 C6 1.3921(15) . ?
O2 C8 1.3892(15) . ?
N1 C7 1.3961(16) . ?
N1 C13 1.4050(16) . ?
N1 C1 1.4062(16) . ?
C19 C21 1.4718(18) 2_665 ?
C19 C20 1.4724(17) . ?
C7 C8 1.3903(18) . ?
C7 C12 1.3948(17) . ?
C21 C20 1.3358(18) . ?
C18 C13 1.3892(17) . ?
C18 C17 1.3804(19) . ?
C6 C1 1.3872(18) . ?
C6 C5 1.3785(18) . ?
C8 C9 1.3837(17) . ?
C13 C14 1.3905(17) . ?
C12 C11 1.3803(18) . ?
C14 C15 1.3809(18) . ?
C1 C2 1.3883(17) . ?
C11 H11 0.9300 . ?
C11 C10 1.3940(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.3935(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.3855(18) . ?
C3 C4 1.3907(19) . ?
C5 H5 0.9300 . ?
C5 C4 1.3954(18) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.3961(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.3913(18) . ?
C17 H17 0.9300 . ?

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
C18 O1 C2 117.35(10) . . ?
C12 O3 C14 117.33(10) . . ?
C8 O2 C6 117.40(10) . . ?
C7 N1 C13 117.00(10) . . ?
C7 N1 C1 116.86(10) . . ?
C13 N1 C1 116.57(10) . . ?
O4 C19 C21 122.81(12) . 2_665 ?
O4 C19 C20 122.86(12) . . ?
C21 C19 C20 114.33(11) 2_665 . ?
C8 C7 N1 120.01(11) . . ?
C8 C7 C12 120.14(11) . . ?
C12 C7 N1 119.77(11) . . ?
F1 C21 C19 115.84(11) . 2_665 ?
F1 C21 C20 121.38(11) . . ?
C20 C21 C19 122.76(11) . 2_665 ?
O1 C18 C13 121.19(11) . . ?
C17 C18 O1 118.67(11) . . ?
C17 C18 C13 120.13(12) . . ?
C1 C6 O2 120.73(11) . . ?
C5 C6 O2 118.63(11) . . ?
C5 C6 C1 120.60(12) . . ?
F2 C20 C19 115.92(11) . . ?
F2 C20 C21 121.19(11) . . ?
C21 C20 C19 122.88(11) . . ?
O2 C8 C7 120.69(11) . . ?
C9 C8 O2 118.91(11) . . ?
C9 C8 C7 120.37(12) . . ?
C18 C13 N1 120.16(11) . . ?
C18 C13 C14 120.05(12) . . ?
C14 C13 N1 119.74(11) . . ?
O3 C12 C7 120.63(11) . . ?
C11 C12 O3 118.92(11) . . ?
C11 C12 C7 120.39(12) . . ?
C13 C14 O3 120.51(11) . . ?
C15 C14 O3 118.76(11) . . ?
C15 C14 C13 120.69(12) . . ?
C6 C1 N1 119.75(11) . . ?
C6 C1 C2 120.08(12) . . ?
C2 C1 N1 120.10(11) . . ?
C12 C11 H11 120.7 . . ?
C12 C11 C10 118.65(12) . . ?
C10 C11 H11 120.7 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.63(12) . . ?
C10 C9 H9 120.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.89(12) . . ?
C4 C3 H3 120.6 . . ?
C1 C2 O1 121.24(11) . . ?
C3 C2 O1 118.50(11) . . ?
C3 C2 C1 120.25(12) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.79(12) . . ?
C4 C5 H5 120.6 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.80(12) . . ?
C9 C10 H10 119.1 . . ?
C3 C4 C5 121.31(12) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.53(12) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.30(12) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.26(12) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C21 C20 F2 0.4(2) . . . . ?
F1 C21 C20 C19 179.03(11) . . . . ?
O4 C19 C20 F2 0.74(19) . . . . ?
O4 C19 C20 C21 -177.98(12) . . . . ?
O1 C18 C13 N1 -2.64(18) . . . . ?
O1 C18 C13 C14 179.81(11) . . . . ?
O1 C18 C17 C16 178.42(12) . . . . ?
O3 C12 C11 C10 177.39(12) . . . . ?
O3 C14 C15 C16 -179.43(11) . . . . ?
O2 C6 C1 N1 -3.59(18) . . . . ?
O2 C6 C1 C2 179.21(11) . . . . ?
O2 C6 C5 C4 179.33(12) . . . . ?
O2 C8 C9 C10 -177.35(12) . . . . ?
N1 C7 C8 O2 1.34(18) . . . . ?
N1 C7 C8 C9 -176.50(12) . . . . ?
N1 C7 C12 O3 -1.06(18) . . . . ?
N1 C7 C12 C11 176.18(12) . . . . ?
N1 C13 C14 O3 2.70(18) . . . . ?
N1 C13 C14 C15 -175.05(12) . . . . ?
N1 C1 C2 O1 3.72(18) . . . . ?
N1 C1 C2 C3 -175.10(12) . . . . ?
C19 C21 C20 F2 179.13(11) 2_665 . . . ?
C19 C21 C20 C19 -2.2(2) 2_665 . . . ?
C7 N1 C13 C18 162.42(11) . . . . ?
C7 N1 C13 C14 -20.03(17) . . . . ?
C7 N1 C1 C6 19.81(17) . . . . ?
C7 N1 C1 C2 -162.99(11) . . . . ?
C7 C8 C9 C10 0.5(2) . . . . ?
C7 C12 C11 C10 0.1(2) . . . . ?
C21 C19 C20 F2 -179.24(10) 2_665 . . . ?
C21 C19 C20 C21 2.0(2) 2_665 . . . ?
C18 O1 C2 C1 11.07(17) . . . . ?
C18 O1 C2 C3 -170.09(11) . . . . ?
C18 C13 C14 O3 -179.75(11) . . . . ?
C18 C13 C14 C15 2.50(19) . . . . ?
C6 O2 C8 C7 15.08(17) . . . . ?
C6 O2 C8 C9 -167.04(11) . . . . ?
C6 C1 C2 O1 -179.09(11) . . . . ?
C6 C1 C2 C3 2.08(19) . . . . ?
C6 C5 C4 C3 0.9(2) . . . . ?
C8 O2 C6 C1 -13.92(17) . . . . ?
C8 O2 C6 C5 168.17(11) . . . . ?
C8 C7 C12 O3 -177.97(11) . . . . ?
C8 C7 C12 C11 -0.7(2) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C13 N1 C7 C8 -163.87(11) . . . . ?
C13 N1 C7 C12 19.21(17) . . . . ?
C13 N1 C1 C6 165.13(11) . . . . ?
C13 N1 C1 C2 -17.67(17) . . . . ?
C13 C18 C17 C16 -0.29(19) . . . . ?
C13 C14 C15 C16 -1.64(19) . . . . ?
C12 O3 C14 C13 15.54(17) . . . . ?
C12 O3 C14 C15 -166.66(11) . . . . ?
C12 C7 C8 O2 178.25(11) . . . . ?
C12 C7 C8 C9 0.41(19) . . . . ?
C12 C11 C10 C9 0.9(2) . . . . ?
C14 O3 C12 C7 -16.40(17) . . . . ?
C14 O3 C12 C11 166.32(12) . . . . ?
C14 C15 C16 C17 -0.18(19) . . . . ?
C1 N1 C7 C8 -18.70(17) . . . . ?
C1 N1 C7 C12 164.38(11) . . . . ?
C1 N1 C13 C18 17.14(17) . . . . ?
C1 N1 C13 C14 -165.31(11) . . . . ?
C1 C6 C5 C4 1.4(2) . . . . ?
C2 O1 C18 C13 -11.61(17) . . . . ?
C2 O1 C18 C17 169.69(11) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C5 C6 C1 N1 174.28(12) . . . . ?
C5 C6 C1 C2 -2.92(19) . . . . ?
C4 C3 C2 O1 -178.65(12) . . . . ?
C4 C3 C2 C1 0.21(19) . . . . ?
C15 C16 C17 C18 1.1(2) . . . . ?
C17 C18 C13 N1 176.03(12) . . . . ?
C17 C18 C13 C14 -1.51(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        Dichloromethane
####################################################################### 
# 
# 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_raj151
_database_code_depnum_ccdc_archive 'CCDC 2220398'
loop_
_audit_author_name
_audit_author_address
'Michael Linseis'
;University Konstanz
Germany
;
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'PAA F4TCNQ'
_chemical_formula_moiety         'C H2 Cl2, 2(C12 F4 N4), 2(C18 H9 N O3)'
_chemical_formula_sum            'C61 H20 Cl2 F8 N10 O6'
_chemical_formula_weight         1211.77
_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'
Cl Cl 0.1484 0.1585 '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'

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

_cell_length_a                   17.1173(6)
_cell_length_b                   19.0311(5)
_cell_length_c                   16.1480(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.490(3)
_cell_angle_gamma                90
_cell_volume                     4959.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34532
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.84
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.893
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29782
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.690
_diffrn_reflns_theta_min         1.844
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
 153 frames, detector distance = 80 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8149
_reflns_number_total             11385
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00144(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+6.1486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C23(H23), C27(H27), C21(H21), C3(H3), C33(H33), C35(H35), C9(H9),
 C28(H28), C10(H10), C22(H22), C11(H11), C4(H4), C34(H34), C5(H5), C17(H17),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.49514(5) 0.07327(6) 0.90464(5) 0.0626(2) Uani 1 1 d . . . . .
Cl1 Cl 0.47171(5) -0.07353(6) 0.84761(6) 0.0641(2) Uani 1 1 d . . . . .
F3 F 0.26698(8) 0.52848(7) 0.37095(8) 0.0279(3) Uani 1 1 d . . . . .
F8 F 0.08413(8) 0.64235(7) 0.41009(8) 0.0284(3) Uani 1 1 d . . . . .
F2 F 0.31882(9) 0.35238(7) 0.59036(8) 0.0300(3) Uani 1 1 d . . . . .
F6 F 0.11647(9) 0.36958(7) 0.50995(8) 0.0298(3) Uani 1 1 d . . . . .
F4 F 0.27700(8) 0.62461(7) 0.48901(8) 0.0283(3) Uani 1 1 d . . . . .
F1 F 0.32906(9) 0.44900(7) 0.70898(8) 0.0298(3) Uani 1 1 d . . . . .
F7 F 0.07349(8) 0.54632(7) 0.29207(8) 0.0283(3) Uani 1 1 d . . . . .
F5 F 0.12535(9) 0.46566(7) 0.62806(8) 0.0290(3) Uani 1 1 d . . . . .
O5 O 0.06392(9) 0.17399(8) 0.50812(10) 0.0238(3) Uani 1 1 d . . . . .
O6 O 0.32208(9) 0.25103(9) 0.71926(10) 0.0267(3) Uani 1 1 d . . . . .
O4 O 0.32251(9) 0.08040(8) 0.49849(10) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.12269(9) -0.18090(8) 0.39205(10) 0.0265(3) Uani 1 1 d . . . . .
O3 O 0.36590(10) -0.08971(10) 0.61453(11) 0.0362(4) Uani 1 1 d . . . . .
O1 O 0.39329(11) -0.26832(10) 0.41438(12) 0.0371(4) Uani 1 1 d . . . . .
N2 N 0.23613(11) 0.16878(10) 0.57470(11) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.28265(12) 0.24879(10) 0.43502(12) 0.0280(4) Uani 1 1 d . . . . .
N1 N 0.29363(11) -0.17957(10) 0.47349(12) 0.0259(4) Uani 1 1 d . . . . .
N4 N 0.28208(12) 0.40999(11) 0.25224(12) 0.0289(4) Uani 1 1 d . . . . .
N10 N 0.11795(13) 0.58669(11) 0.74837(13) 0.0311(4) Uani 1 1 d . . . . .
N8 N 0.08138(13) 0.42362(11) 0.17156(13) 0.0311(4) Uani 1 1 d . . . . .
N6 N 0.32374(13) 0.57723(11) 0.83109(13) 0.0317(4) Uani 1 1 d . . . . .
N7 N 0.07085(13) 0.26765(11) 0.35490(13) 0.0326(5) Uani 1 1 d . . . . .
N5 N 0.32852(13) 0.72761(11) 0.64377(13) 0.0321(4) Uani 1 1 d . . . . .
N9 N 0.12130(14) 0.74518(11) 0.56356(13) 0.0360(5) Uani 1 1 d . . . . .
C37 C 0.30287(12) 0.54261(11) 0.60578(13) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.23662(13) 0.25366(12) 0.68510(14) 0.0232(4) Uani 1 1 d . . . . .
C19 C 0.19383(13) 0.12846(11) 0.50349(14) 0.0225(4) Uani 1 1 d . . . . .
C43 C 0.28261(13) 0.38216(11) 0.40850(14) 0.0227(4) Uani 1 1 d . . . . .
C20 C 0.23708(13) 0.08486(12) 0.46424(14) 0.0241(4) Uani 1 1 d . . . . .
C25 C 0.19347(13) 0.21245(12) 0.61258(14) 0.0227(4) Uani 1 1 d . . . . .
C38 C 0.28855(13) 0.55721(11) 0.51597(14) 0.0222(4) Uani 1 1 d . . . . .
C51 C 0.08680(13) 0.52493(12) 0.37508(13) 0.0230(4) Uani 1 1 d . . . . .
C56 C 0.08445(13) 0.41486(12) 0.24305(14) 0.0246(5) Uani 1 1 d . . . . .
C39 C 0.28338(13) 0.50707(12) 0.45447(13) 0.0217(4) Uani 1 1 d . . . . .
C44 C 0.28199(13) 0.39894(11) 0.32228(14) 0.0233(4) Uani 1 1 d . . . . .
C40 C 0.29077(12) 0.43463(11) 0.47329(13) 0.0211(4) Uani 1 1 d . . . . .
C55 C 0.09024(13) 0.39943(11) 0.33138(14) 0.0226(4) Uani 1 1 d . . . . .
C49 C 0.10589(12) 0.56009(11) 0.52660(13) 0.0210(4) Uani 1 1 d . . . . .
C46 C 0.30791(13) 0.59580(12) 0.66851(14) 0.0233(4) Uani 1 1 d . . . . .
C58 C 0.11411(13) 0.61230(11) 0.59062(14) 0.0224(4) Uani 1 1 d . . . . .
C32 C 0.36392(14) 0.12086(12) 0.57004(14) 0.0255(5) Uani 1 1 d . . . . .
C24 C 0.10718(13) 0.13178(11) 0.47008(14) 0.0233(4) Uani 1 1 d . . . . .
C30 C 0.10709(13) 0.21429(11) 0.57943(13) 0.0223(4) Uani 1 1 d . . . . .
C54 C 0.11113(13) 0.48699(12) 0.54484(13) 0.0220(4) Uani 1 1 d . . . . .
C45 C 0.28322(13) 0.30891(12) 0.42565(14) 0.0229(4) Uani 1 1 d . . . . .
C59 C 0.11696(13) 0.59656(11) 0.67764(14) 0.0238(4) Uani 1 1 d . . . . .
C29 C 0.06370(14) 0.25618(12) 0.61801(14) 0.0246(5) Uani 1 1 d . . . . .
H29 H 0.006081 0.257116 0.596695 0.030 Uiso 1 1 calc R U . . .
C41 C 0.30647(13) 0.41965(11) 0.56351(14) 0.0224(4) Uani 1 1 d . . . . .
C50 C 0.09217(13) 0.57490(11) 0.43660(14) 0.0216(4) Uani 1 1 d . . . . .
C31 C 0.32132(13) 0.16639(12) 0.60842(14) 0.0241(4) Uani 1 1 d . . . . .
C52 C 0.09393(12) 0.45186(11) 0.39391(13) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.24454(14) -0.13518(12) 0.50201(14) 0.0247(5) Uani 1 1 d . . . . .
C23 C 0.06455(14) 0.09248(12) 0.39733(15) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.007055 0.094575 0.373926 0.031 Uiso 1 1 calc R U . . .
C36 C 0.36373(14) 0.20803(12) 0.68011(14) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.15875(14) -0.13596(12) 0.46059(14) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.17290(14) -0.22230(12) 0.36123(14) 0.0259(5) Uani 1 1 d . . . . .
C47 C 0.31613(13) 0.58256(12) 0.75789(14) 0.0251(5) Uani 1 1 d . . . . .
C42 C 0.31185(13) 0.46981(12) 0.62514(13) 0.0218(4) Uani 1 1 d . . . . .
C60 C 0.11701(14) 0.68549(12) 0.57338(14) 0.0254(5) Uani 1 1 d . . . . .
C48 C 0.31794(13) 0.66855(13) 0.65177(14) 0.0253(5) Uani 1 1 d . . . . .
C53 C 0.10626(13) 0.43716(11) 0.48336(14) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.25844(14) -0.22271(12) 0.40251(14) 0.0262(5) Uani 1 1 d . . . . .
C27 C 0.19401(14) 0.29637(12) 0.72357(14) 0.0267(5) Uani 1 1 d . . . . .
H27 H 0.222222 0.324310 0.771468 0.032 Uiso 1 1 calc R U . . .
C57 C 0.08093(14) 0.32671(12) 0.34693(14) 0.0252(5) Uani 1 1 d . . . . .
C21 C 0.19530(15) 0.04550(12) 0.39208(15) 0.0283(5) Uani 1 1 d . . . . .
H21 H 0.223640 0.016627 0.365260 0.034 Uiso 1 1 calc R U . . .
C13 C 0.37854(14) -0.17928(13) 0.51418(15) 0.0302(5) Uani 1 1 d . . . . .
C3 C 0.13769(16) -0.26349(12) 0.28834(15) 0.0301(5) Uani 1 1 d . . . . .
H3 H 0.080696 -0.263008 0.259643 0.036 Uiso 1 1 calc R U . . .
C12 C 0.28062(14) -0.09066(13) 0.57350(15) 0.0291(5) Uani 1 1 d . . . . .
C33 C 0.44912(14) 0.11720(14) 0.60431(15) 0.0308(5) Uani 1 1 d . . . . .
H33 H 0.478508 0.086571 0.580765 0.037 Uiso 1 1 calc R U . . .
C35 C 0.44926(14) 0.20582(14) 0.71342(16) 0.0313(5) Uani 1 1 d . . . . .
H35 H 0.478593 0.234122 0.760471 0.038 Uiso 1 1 calc R U . . .
C14 C 0.42739(15) -0.22514(14) 0.48494(17) 0.0343(6) Uani 1 1 d . . . . .
C6 C 0.30867(15) -0.26621(13) 0.37195(16) 0.0300(5) Uani 1 1 d . . . . .
C9 C 0.10934(15) -0.09183(12) 0.48888(15) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.052241 -0.091127 0.460888 0.034 Uiso 1 1 calc R U . . .
C18 C 0.41363(15) -0.13433(14) 0.58494(16) 0.0333(5) Uani 1 1 d . . . . .
C28 C 0.10774(15) 0.29718(12) 0.68967(15) 0.0271(5) Uani 1 1 d . . . . .
H28 H 0.078728 0.326027 0.715752 0.033 Uiso 1 1 calc R U . . .
C10 C 0.14645(16) -0.04837(13) 0.56009(16) 0.0314(5) Uani 1 1 d . . . . .
H10 H 0.113021 -0.018973 0.579898 0.038 Uiso 1 1 calc R U . . .
C22 C 0.10902(15) 0.04992(12) 0.35992(15) 0.0289(5) Uani 1 1 d . . . . .
H22 H 0.080211 0.023059 0.311186 0.035 Uiso 1 1 calc R U . . .
C11 C 0.23197(16) -0.04697(13) 0.60326(16) 0.0329(5) Uani 1 1 d . . . . .
H11 H 0.255315 -0.017267 0.650846 0.039 Uiso 1 1 calc R U . . .
C4 C 0.18874(17) -0.30592(13) 0.25822(16) 0.0352(6) Uani 1 1 d . . . . .
H4 H 0.165060 -0.333820 0.208913 0.042 Uiso 1 1 calc R U . . .
C34 C 0.49009(15) 0.16034(14) 0.67488(16) 0.0340(6) Uani 1 1 d . . . . .
H34 H 0.547653 0.158576 0.697251 0.041 Uiso 1 1 calc R U . . .
C5 C 0.27421(17) -0.30781(13) 0.29976(16) 0.0352(6) Uani 1 1 d . . . . .
H5 H 0.307277 -0.336763 0.278888 0.042 Uiso 1 1 calc R U . . .
C17 C 0.49875(16) -0.13445(17) 0.62638(17) 0.0435(7) Uani 1 1 d . . . . .
H17 H 0.523590 -0.104245 0.673031 0.052 Uiso 1 1 calc R U . . .
C15 C 0.51202(16) -0.22645(17) 0.52728(18) 0.0417(7) Uani 1 1 d . . . . .
H15 H 0.545333 -0.257431 0.509485 0.050 Uiso 1 1 calc R U . . .
C16 C 0.54623(16) -0.18109(18) 0.59630(19) 0.0468(7) Uani 1 1 d . . . . .
H16 H 0.603370 -0.181537 0.624044 0.056 Uiso 1 1 calc R U . . .
C61 C 0.47072(18) 0.01490(19) 0.81470(19) 0.0530(8) Uani 1 1 d . . . . .
H61A H 0.416231 0.026295 0.773896 0.064 Uiso 1 1 calc R U . . .
H61B H 0.510461 0.020971 0.784261 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C61 1.764(3) . ?
Cl1 C61 1.763(4) . ?
F3 C39 1.346(2) . ?
F8 C50 1.346(2) . ?
F2 C41 1.345(2) . ?
F6 C53 1.349(2) . ?
F4 C38 1.348(2) . ?
F1 C42 1.346(2) . ?
F7 C51 1.346(2) . ?
F5 C54 1.346(2) . ?
O5 C24 1.369(3) . ?
O5 C30 1.376(3) . ?
O6 C26 1.381(3) . ?
O6 C36 1.370(3) . ?
O4 C20 1.383(3) . ?
O4 C32 1.372(3) . ?
O2 C8 1.372(3) . ?
O2 C2 1.376(3) . ?
O3 C12 1.387(3) . ?
O3 C18 1.370(3) . ?
O1 C14 1.368(3) . ?
O1 C6 1.381(3) . ?
N2 C19 1.371(3) . ?
N2 C25 1.377(3) . ?
N2 C31 1.377(3) . ?
N3 C45 1.155(3) . ?
N1 C7 1.375(3) . ?
N1 C1 1.375(3) . ?
N1 C13 1.381(3) . ?
N4 C44 1.151(3) . ?
N10 C59 1.152(3) . ?
N8 C56 1.150(3) . ?
N6 C47 1.150(3) . ?
N7 C57 1.151(3) . ?
N5 C48 1.153(3) . ?
N9 C60 1.153(3) . ?
C37 C38 1.415(3) . ?
C37 C46 1.414(3) . ?
C37 C42 1.417(3) . ?
C26 C25 1.398(3) . ?
C26 C27 1.371(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.400(3) . ?
C43 C44 1.425(3) . ?
C43 C40 1.419(3) . ?
C43 C45 1.421(3) . ?
C20 C21 1.369(3) . ?
C25 C30 1.395(3) . ?
C38 C39 1.359(3) . ?
C51 C50 1.356(3) . ?
C51 C52 1.420(3) . ?
C56 C55 1.427(3) . ?
C39 C40 1.408(3) . ?
C40 C41 1.419(3) . ?
C55 C52 1.406(3) . ?
C55 C57 1.425(3) . ?
C49 C58 1.407(3) . ?
C49 C54 1.419(3) . ?
C49 C50 1.421(3) . ?
C46 C47 1.425(3) . ?
C46 C48 1.432(3) . ?
C58 C59 1.422(3) . ?
C58 C60 1.424(3) . ?
C32 C31 1.403(3) . ?
C32 C33 1.378(3) . ?
C24 C23 1.378(3) . ?
C30 C29 1.373(3) . ?
C54 C53 1.355(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(3) . ?
C41 C42 1.360(3) . ?
C31 C36 1.391(3) . ?
C52 C53 1.416(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.399(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(3) . ?
C36 C35 1.382(3) . ?
C8 C9 1.374(3) . ?
C2 C1 1.392(3) . ?
C2 C3 1.375(3) . ?
C1 C6 1.397(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(3) . ?
C13 C14 1.396(4) . ?
C13 C18 1.393(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C12 C11 1.372(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.390(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.384(4) . ?
C14 C15 1.380(3) . ?
C6 C5 1.369(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C18 C17 1.386(3) . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.396(4) . ?
C22 H22 0.9300 . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C34 H34 0.9300 . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.396(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 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
C24 O5 C30 118.87(17) . . ?
C36 O6 C26 118.82(17) . . ?
C32 O4 C20 118.85(17) . . ?
C8 O2 C2 118.80(17) . . ?
C18 O3 C12 118.70(19) . . ?
C14 O1 C6 118.77(19) . . ?
C19 N2 C25 120.03(18) . . ?
C19 N2 C31 120.43(19) . . ?
C31 N2 C25 119.54(19) . . ?
C7 N1 C13 120.1(2) . . ?
C1 N1 C7 119.97(19) . . ?
C1 N1 C13 119.9(2) . . ?
C38 C37 C42 112.76(19) . . ?
C46 C37 C38 122.8(2) . . ?
C46 C37 C42 124.44(19) . . ?
O6 C26 C25 120.47(19) . . ?
C27 C26 O6 119.5(2) . . ?
C27 C26 C25 120.0(2) . . ?
N2 C19 C20 120.1(2) . . ?
N2 C19 C24 119.5(2) . . ?
C20 C19 C24 120.4(2) . . ?
C40 C43 C44 122.0(2) . . ?
C40 C43 C45 123.66(19) . . ?
C45 C43 C44 114.05(19) . . ?
O4 C20 C19 120.3(2) . . ?
C21 C20 O4 119.3(2) . . ?
C21 C20 C19 120.4(2) . . ?
N2 C25 C26 120.03(19) . . ?
N2 C25 C30 119.7(2) . . ?
C30 C25 C26 120.2(2) . . ?
F4 C38 C37 118.32(19) . . ?
F4 C38 C39 117.75(18) . . ?
C39 C38 C37 123.9(2) . . ?
F7 C51 C50 117.73(19) . . ?
F7 C51 C52 118.91(19) . . ?
C50 C51 C52 123.36(19) . . ?
N8 C56 C55 176.2(3) . . ?
F3 C39 C38 117.43(19) . . ?
F3 C39 C40 119.10(19) . . ?
C38 C39 C40 123.41(19) . . ?
N4 C44 C43 177.5(2) . . ?
C43 C40 C41 123.6(2) . . ?
C39 C40 C43 123.38(19) . . ?
C39 C40 C41 113.00(19) . . ?
C52 C55 C56 122.9(2) . . ?
C52 C55 C57 122.93(19) . . ?
C57 C55 C56 113.67(19) . . ?
C58 C49 C54 123.80(19) . . ?
C58 C49 C50 123.6(2) . . ?
C54 C49 C50 112.60(19) . . ?
C37 C46 C47 124.1(2) . . ?
C37 C46 C48 122.64(19) . . ?
C47 C46 C48 112.62(19) . . ?
C49 C58 C59 122.7(2) . . ?
C49 C58 C60 123.3(2) . . ?
C59 C58 C60 114.04(19) . . ?
O4 C32 C31 121.3(2) . . ?
O4 C32 C33 119.3(2) . . ?
C33 C32 C31 119.3(2) . . ?
O5 C24 C19 121.03(19) . . ?
O5 C24 C23 119.28(19) . . ?
C23 C24 C19 119.7(2) . . ?
O5 C30 C25 120.78(19) . . ?
C29 C30 O5 118.87(19) . . ?
C29 C30 C25 120.3(2) . . ?
F5 C54 C49 118.75(18) . . ?
F5 C54 C53 117.82(19) . . ?
C53 C54 C49 123.36(19) . . ?
N3 C45 C43 176.5(2) . . ?
N10 C59 C58 177.0(2) . . ?
C30 C29 H29 120.7 . . ?
C30 C29 C28 118.6(2) . . ?
C28 C29 H29 120.7 . . ?
F2 C41 C40 118.52(19) . . ?
F2 C41 C42 117.85(18) . . ?
C42 C41 C40 123.6(2) . . ?
F8 C50 C51 117.46(18) . . ?
F8 C50 C49 118.63(19) . . ?
C51 C50 C49 123.9(2) . . ?
N2 C31 C32 118.9(2) . . ?
N2 C31 C36 120.0(2) . . ?
C36 C31 C32 121.1(2) . . ?
C55 C52 C51 124.14(19) . . ?
C55 C52 C53 123.2(2) . . ?
C53 C52 C51 112.63(19) . . ?
N1 C7 C8 119.7(2) . . ?
N1 C7 C12 119.9(2) . . ?
C8 C7 C12 120.4(2) . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.6(2) . . ?
C22 C23 H23 120.7 . . ?
O6 C36 C31 121.1(2) . . ?
O6 C36 C35 119.0(2) . . ?
C35 C36 C31 119.8(2) . . ?
O2 C8 C7 120.8(2) . . ?
O2 C8 C9 119.2(2) . . ?
C9 C8 C7 120.0(2) . . ?
O2 C2 C1 121.0(2) . . ?
C3 C2 O2 119.2(2) . . ?
C3 C2 C1 119.8(2) . . ?
N6 C47 C46 174.8(2) . . ?
F1 C42 C37 118.75(19) . . ?
F1 C42 C41 117.92(19) . . ?
C41 C42 C37 123.30(19) . . ?
N9 C60 C58 176.8(2) . . ?
N5 C48 C46 175.8(2) . . ?
F6 C53 C54 117.66(18) . . ?
F6 C53 C52 118.20(19) . . ?
C54 C53 C52 124.1(2) . . ?
N1 C1 C2 119.6(2) . . ?
N1 C1 C6 119.9(2) . . ?
C2 C1 C6 120.5(2) . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(2) . . ?
C28 C27 H27 120.6 . . ?
N7 C57 C55 176.4(2) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.1(2) . . ?
C22 C21 H21 120.9 . . ?
N1 C13 C14 119.4(2) . . ?
N1 C13 C18 119.4(2) . . ?
C18 C13 C14 121.2(2) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
O3 C12 C7 120.4(2) . . ?
C11 C12 O3 119.3(2) . . ?
C11 C12 C7 120.2(2) . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.4(2) . . ?
C34 C33 H33 120.8 . . ?
C36 C35 H35 120.9 . . ?
C36 C35 C34 118.2(2) . . ?
C34 C35 H35 120.9 . . ?
O1 C14 C13 121.3(2) . . ?
O1 C14 C15 119.2(2) . . ?
C15 C14 C13 119.5(3) . . ?
O1 C6 C1 120.6(2) . . ?
C5 C6 O1 119.2(2) . . ?
C5 C6 C1 120.2(2) . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(2) . . ?
C10 C9 H9 120.7 . . ?
O3 C18 C13 121.5(2) . . ?
O3 C18 C17 119.1(2) . . ?
C17 C18 C13 119.4(3) . . ?
C29 C28 C27 122.0(2) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(2) . . ?
C11 C10 H10 118.7 . . ?
C23 C22 C21 122.8(2) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(2) . . ?
C5 C4 H4 119.1 . . ?
C33 C34 H34 118.5 . . ?
C35 C34 C33 123.1(2) . . ?
C35 C34 H34 118.5 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C18 C17 H17 120.9 . . ?
C18 C17 C16 118.3(3) . . ?
C16 C17 H17 120.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C17 C16 H16 118.6 . . ?
C15 C16 C17 122.7(3) . . ?
C15 C16 H16 118.6 . . ?
Cl2 C61 H61A 109.2 . . ?
Cl2 C61 H61B 109.2 . . ?
Cl1 C61 Cl2 112.15(16) . . ?
Cl1 C61 H61A 109.2 . . ?
Cl1 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?

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
F3 C39 C40 C43 0.6(3) . . . . ?
F3 C39 C40 C41 -178.84(17) . . . . ?
F2 C41 C42 F1 -0.1(3) . . . . ?
F2 C41 C42 C37 177.84(19) . . . . ?
F4 C38 C39 F3 -0.1(3) . . . . ?
F4 C38 C39 C40 -177.29(19) . . . . ?
F7 C51 C50 F8 -0.3(3) . . . . ?
F7 C51 C50 C49 179.89(19) . . . . ?
F7 C51 C52 C55 1.8(3) . . . . ?
F7 C51 C52 C53 -178.89(18) . . . . ?
F5 C54 C53 F6 -0.4(3) . . . . ?
F5 C54 C53 C52 -178.16(19) . . . . ?
O5 C24 C23 C22 -179.7(2) . . . . ?
O5 C30 C29 C28 -179.52(19) . . . . ?
O6 C26 C25 N2 0.1(3) . . . . ?
O6 C26 C25 C30 178.74(19) . . . . ?
O6 C26 C27 C28 -178.47(19) . . . . ?
O6 C36 C35 C34 177.9(2) . . . . ?
O4 C20 C21 C22 178.7(2) . . . . ?
O4 C32 C31 N2 1.8(3) . . . . ?
O4 C32 C31 C36 -179.0(2) . . . . ?
O4 C32 C33 C34 177.8(2) . . . . ?
O2 C8 C9 C10 177.89(19) . . . . ?
O2 C2 C1 N1 -2.0(3) . . . . ?
O2 C2 C1 C6 178.5(2) . . . . ?
O2 C2 C3 C4 -179.2(2) . . . . ?
O3 C12 C11 C10 179.2(2) . . . . ?
O3 C18 C17 C16 178.9(2) . . . . ?
O1 C14 C15 C16 177.7(2) . . . . ?
O1 C6 C5 C4 179.2(2) . . . . ?
N2 C19 C20 O4 2.0(3) . . . . ?
N2 C19 C20 C21 -178.7(2) . . . . ?
N2 C19 C24 O5 -0.9(3) . . . . ?
N2 C19 C24 C23 178.6(2) . . . . ?
N2 C25 C30 O5 -1.3(3) . . . . ?
N2 C25 C30 C29 178.3(2) . . . . ?
N2 C31 C36 O6 1.1(3) . . . . ?
N2 C31 C36 C35 -179.6(2) . . . . ?
N1 C7 C8 O2 0.5(3) . . . . ?
N1 C7 C8 C9 179.9(2) . . . . ?
N1 C7 C12 O3 1.6(3) . . . . ?
N1 C7 C12 C11 -179.0(2) . . . . ?
N1 C1 C6 O1 2.4(3) . . . . ?
N1 C1 C6 C5 -178.1(2) . . . . ?
N1 C13 C14 O1 2.8(3) . . . . ?
N1 C13 C14 C15 -178.0(2) . . . . ?
N1 C13 C18 O3 -0.8(3) . . . . ?
N1 C13 C18 C17 179.4(2) . . . . ?
C37 C38 C39 F3 178.01(19) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C26 O6 C36 C31 -1.4(3) . . . . ?
C26 O6 C36 C35 179.3(2) . . . . ?
C26 C25 C30 O5 180.00(19) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C19 N2 C25 C26 -179.88(19) . . . . ?
C19 N2 C25 C30 1.4(3) . . . . ?
C19 N2 C31 C32 -1.5(3) . . . . ?
C19 N2 C31 C36 179.3(2) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C19 C24 C23 C22 0.8(3) . . . . ?
C43 C40 C41 F2 3.7(3) . . . . ?
C43 C40 C41 C42 -178.0(2) . . . . ?
C20 O4 C32 C31 -0.2(3) . . . . ?
C20 O4 C32 C33 -179.5(2) . . . . ?
C20 C19 C24 O5 179.66(19) . . . . ?
C20 C19 C24 C23 -0.9(3) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C25 N2 C19 C20 179.1(2) . . . . ?
C25 N2 C19 C24 -0.4(3) . . . . ?
C25 N2 C31 C32 179.0(2) . . . . ?
C25 N2 C31 C36 -0.1(3) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C25 C30 C29 C28 0.9(3) . . . . ?
C38 C37 C46 C47 175.2(2) . . . . ?
C38 C37 C46 C48 -14.7(3) . . . . ?
C38 C37 C42 F1 177.37(18) . . . . ?
C38 C37 C42 C41 -0.5(3) . . . . ?
C38 C39 C40 C43 177.8(2) . . . . ?
C38 C39 C40 C41 -1.7(3) . . . . ?
C51 C52 C53 F6 -178.03(18) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C56 C55 C52 C51 4.4(3) . . . . ?
C56 C55 C52 C53 -174.8(2) . . . . ?
C39 C40 C41 F2 -176.77(18) . . . . ?
C39 C40 C41 C42 1.5(3) . . . . ?
C44 C43 C40 C39 12.3(3) . . . . ?
C44 C43 C40 C41 -168.3(2) . . . . ?
C40 C41 C42 F1 -178.38(19) . . . . ?
C40 C41 C42 C37 -0.4(3) . . . . ?
C55 C52 C53 F6 1.3(3) . . . . ?
C55 C52 C53 C54 179.1(2) . . . . ?
C49 C54 C53 F6 176.60(19) . . . . ?
C49 C54 C53 C52 -1.2(3) . . . . ?
C46 C37 C38 F4 -1.9(3) . . . . ?
C46 C37 C38 C39 -179.9(2) . . . . ?
C46 C37 C42 F1 -2.3(3) . . . . ?
C46 C37 C42 C41 179.8(2) . . . . ?
C58 C49 C54 F5 -0.5(3) . . . . ?
C58 C49 C54 C53 -177.4(2) . . . . ?
C58 C49 C50 F8 -2.0(3) . . . . ?
C58 C49 C50 C51 177.8(2) . . . . ?
C32 O4 C20 C19 -1.7(3) . . . . ?
C32 O4 C20 C21 179.0(2) . . . . ?
C32 C31 C36 O6 -178.1(2) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C24 O5 C30 C25 0.1(3) . . . . ?
C24 O5 C30 C29 -179.48(19) . . . . ?
C24 C19 C20 O4 -178.52(19) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C24 C23 C22 C21 -0.6(4) . . . . ?
C30 O5 C24 C19 1.0(3) . . . . ?
C30 O5 C24 C23 -178.48(19) . . . . ?
C30 C29 C28 C27 -0.6(3) . . . . ?
C54 C49 C58 C59 -9.0(3) . . . . ?
C54 C49 C58 C60 173.5(2) . . . . ?
C54 C49 C50 F8 178.55(18) . . . . ?
C54 C49 C50 C51 -1.6(3) . . . . ?
C45 C43 C40 C39 -174.6(2) . . . . ?
C45 C43 C40 C41 4.8(3) . . . . ?
C50 C51 C52 C55 -178.6(2) . . . . ?
C50 C51 C52 C53 0.7(3) . . . . ?
C50 C49 C58 C59 171.6(2) . . . . ?
C50 C49 C58 C60 -5.9(3) . . . . ?
C50 C49 C54 F5 178.97(18) . . . . ?
C50 C49 C54 C53 2.0(3) . . . . ?
C31 N2 C19 C20 -0.4(3) . . . . ?
C31 N2 C19 C24 -179.9(2) . . . . ?
C31 N2 C25 C26 -0.4(3) . . . . ?
C31 N2 C25 C30 -179.08(19) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C31 C36 C35 C34 -1.5(3) . . . . ?
C52 C51 C50 F8 -179.84(19) . . . . ?
C52 C51 C50 C49 0.3(3) . . . . ?
C7 N1 C1 C2 -1.5(3) . . . . ?
C7 N1 C1 C6 178.0(2) . . . . ?
C7 N1 C13 C14 179.4(2) . . . . ?
C7 N1 C13 C18 0.8(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C36 O6 C26 C25 0.8(3) . . . . ?
C36 O6 C26 C27 179.9(2) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?
C8 O2 C2 C1 4.7(3) . . . . ?
C8 O2 C2 C3 -175.04(19) . . . . ?
C8 C7 C12 O3 -179.8(2) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C2 O2 C8 C7 -3.9(3) . . . . ?
C2 O2 C8 C9 176.7(2) . . . . ?
C2 C1 C6 O1 -178.0(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C42 C37 C38 F4 178.45(18) . . . . ?
C42 C37 C38 C39 0.4(3) . . . . ?
C42 C37 C46 C47 -5.2(3) . . . . ?
C42 C37 C46 C48 165.0(2) . . . . ?
C1 N1 C7 C8 2.3(3) . . . . ?
C1 N1 C7 C12 -179.1(2) . . . . ?
C1 N1 C13 C14 -2.7(3) . . . . ?
C1 N1 C13 C18 178.7(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C6 C5 C4 -0.3(4) . . . . ?
C27 C26 C25 N2 -179.0(2) . . . . ?
C27 C26 C25 C30 -0.4(3) . . . . ?
C57 C55 C52 C51 -167.1(2) . . . . ?
C57 C55 C52 C53 13.7(3) . . . . ?
C13 N1 C7 C8 -179.9(2) . . . . ?
C13 N1 C7 C12 -1.3(3) . . . . ?
C13 N1 C1 C2 -179.4(2) . . . . ?
C13 N1 C1 C6 0.2(3) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C13 C18 C17 C16 -1.2(4) . . . . ?
C3 C2 C1 N1 177.7(2) . . . . ?
C3 C2 C1 C6 -1.8(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C12 O3 C18 C13 1.1(3) . . . . ?
C12 O3 C18 C17 -179.1(2) . . . . ?
C12 C7 C8 O2 -178.1(2) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C33 C32 C31 N2 -178.9(2) . . . . ?
C33 C32 C31 C36 0.3(3) . . . . ?
C14 O1 C6 C1 -2.4(3) . . . . ?
C14 O1 C6 C5 178.2(2) . . . . ?
C14 C13 C18 O3 -179.3(2) . . . . ?
C14 C13 C18 C17 0.9(4) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C6 O1 C14 C13 -0.3(3) . . . . ?
C6 O1 C14 C15 -179.4(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C18 O3 C12 C7 -1.5(3) . . . . ?
C18 O3 C12 C11 179.1(2) . . . . ?
C18 C13 C14 O1 -178.7(2) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C18 C17 C16 C15 0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_compound_source        Dichloromethane
