# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2059517'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H54 B2 F14 N6'
_chemical_formula_sum            'C70 H54 B2 F14 N6'
_chemical_formula_weight         1266.81

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.626(3)
_cell_length_b                   16.380(3)
_cell_length_c                   24.678(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.021(5)
_cell_angle_gamma                90
_cell_volume                     7098(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5433
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      20.37

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      1.187
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             2608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            37794
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.302
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6243
_reflns_number_gt                3491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+8.7234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6243
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.2088
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5869(2) 0.1403(2) 0.26986(14) 0.0683(11) Uani 1 1 d . . . . .
C2 C 0.5902(2) 0.1984(2) 0.31877(12) 0.0548(9) Uani 1 1 d . . . . .
C3 C 0.5579(2) 0.1802(2) 0.36651(12) 0.0543(9) Uani 1 1 d . . . . .
H3 H 0.531040 0.131708 0.369165 0.065 Uiso 1 1 calc R U . . .
C4 C 0.56529(18) 0.23343(19) 0.41055(12) 0.0480(8) Uani 1 1 d . . . . .
C5 C 0.60659(18) 0.30623(18) 0.40726(11) 0.0451(8) Uani 1 1 d . . . . .
C6 C 0.63659(18) 0.32870(19) 0.35871(12) 0.0488(8) Uani 1 1 d . . . . .
C7 C 0.6274(2) 0.2736(2) 0.31593(12) 0.0551(9) Uani 1 1 d . . . . .
H7 H 0.647231 0.287429 0.283438 0.066 Uiso 1 1 calc R U . . .
C8 C 0.6700(2) 0.4100(2) 0.35106(12) 0.0519(8) Uani 1 1 d . . . . .
C9 C 0.6342(2) 0.4751(2) 0.32291(17) 0.0738(11) Uani 1 1 d . . . . .
H9 H 0.585485 0.474616 0.305055 0.089 Uiso 1 1 calc R U . . .
C10 C 0.6832(2) 0.5398(2) 0.32618(16) 0.0697(11) Uani 1 1 d . . . . .
H10 H 0.673727 0.591471 0.311538 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7502(2) 0.5140(2) 0.35560(13) 0.0534(9) Uani 1 1 d . . . . .
C12 C 0.8198(2) 0.5522(2) 0.36735(13) 0.0533(9) Uani 1 1 d . . . . .
C13 C 0.8815(2) 0.5122(2) 0.39379(13) 0.0527(8) Uani 1 1 d . . . . .
C14 C 0.9575(2) 0.5356(2) 0.40436(15) 0.0665(10) Uani 1 1 d . . . . .
H14 H 0.978438 0.585822 0.396329 0.080 Uiso 1 1 calc R U . . .
C15 C 0.9952(2) 0.4710(2) 0.42863(16) 0.0719(11) Uani 1 1 d . . . . .
H15 H 1.046945 0.469198 0.439906 0.086 Uiso 1 1 calc R U . . .
C16 C 0.94290(19) 0.4077(2) 0.43377(12) 0.0501(8) Uani 1 1 d . . . . .
C17 C 0.95992(19) 0.3271(2) 0.45900(12) 0.0498(8) Uani 1 1 d . . . . .
C18 C 0.93717(18) 0.30556(19) 0.51028(12) 0.0472(8) Uani 1 1 d . . . . .
C19 C 0.96275(19) 0.23318(19) 0.53572(12) 0.0484(8) Uani 1 1 d . . . . .
C20 C 1.0077(2) 0.1794(2) 0.50948(13) 0.0590(9) Uani 1 1 d . . . . .
H20 H 1.023209 0.130615 0.526201 0.071 Uiso 1 1 calc R U . . .
C21 C 1.0299(2) 0.1982(2) 0.45790(13) 0.0632(10) Uani 1 1 d . . . . .
C22 C 1.0062(2) 0.2721(2) 0.43490(13) 0.0606(9) Uani 1 1 d . . . . .
H22 H 1.022348 0.285600 0.401162 0.073 Uiso 1 1 calc R U . . .
C23 C 1.0818(3) 0.1406(3) 0.42843(17) 0.0915(15) Uani 1 1 d . . . . .
C24 C 0.5441(3) 0.1807(4) 0.22081(17) 0.1147(18) Uani 1 1 d . . . . .
H24A H 0.568331 0.231433 0.213244 0.172 Uiso 1 1 calc R U . . .
H24B H 0.544508 0.145316 0.189826 0.172 Uiso 1 1 calc R U . . .
H24C H 0.492452 0.190871 0.228398 0.172 Uiso 1 1 calc R U . . .
C25 C 0.5474(4) 0.0601(3) 0.28094(19) 0.1131(18) Uani 1 1 d . . . . .
H25A H 0.573703 0.033722 0.311834 0.170 Uiso 1 1 calc R U . . .
H25B H 0.495689 0.070778 0.288265 0.170 Uiso 1 1 calc R U . . .
H25C H 0.547744 0.025223 0.249693 0.170 Uiso 1 1 calc R U . . .
C26 C 0.6684(3) 0.1195(4) 0.2578(2) 0.1184(19) Uani 1 1 d . . . . .
H26A H 0.694597 0.094056 0.289113 0.178 Uiso 1 1 calc R U . . .
H26B H 0.667130 0.082730 0.227421 0.178 Uiso 1 1 calc R U . . .
H26C H 0.694592 0.168598 0.249269 0.178 Uiso 1 1 calc R U . . .
C30 C 0.8296(2) 0.6388(2) 0.34997(14) 0.0584(9) Uani 1 1 d . . . . .
C31 C 0.8335(3) 0.7018(2) 0.38630(17) 0.0758(11) Uani 1 1 d . . . . .
C32 C 0.8411(3) 0.7820(2) 0.3699(2) 0.0842(13) Uani 1 1 d . . . . .
C33 C 0.8456(3) 0.7991(3) 0.3165(2) 0.0837(13) Uani 1 1 d . . . . .
C34 C 0.8418(3) 0.7383(3) 0.27953(18) 0.0840(13) Uani 1 1 d . . . . .
C35 C 0.8337(2) 0.6590(2) 0.29547(17) 0.0715(11) Uani 1 1 d . . . . .
N1 N 0.87412(15) 0.43204(15) 0.41241(10) 0.0494(7) Uani 1 1 d . . . . .
N2 N 0.74029(16) 0.43295(15) 0.37082(10) 0.0498(7) Uani 1 1 d . . . . .
N3 N 0.60529(15) 0.35023(15) 0.45505(10) 0.0498(7) Uani 1 1 d . . . . .
H3A H 0.626755 0.396646 0.462053 0.060 Uiso 1 1 calc R U . . .
B1 B 0.8004(3) 0.3812(3) 0.4039(2) 0.0765(15) Uani 1 1 d . . . . .
F1 F 0.8295(2) 0.68542(15) 0.43910(10) 0.1134(10) Uani 1 1 d . . . . .
F2 F 0.8444(2) 0.84170(16) 0.40668(13) 0.1300(11) Uani 1 1 d . . . . .
F3 F 0.85175(19) 0.87677(15) 0.30081(14) 0.1272(11) Uani 1 1 d . . . . .
F4 F 0.84337(19) 0.75629(17) 0.22607(11) 0.1241(11) Uani 1 1 d . . . . .
F5 F 0.82963(18) 0.60068(15) 0.25748(10) 0.1031(9) Uani 1 1 d . . . . .
F6 F 0.7774(2) 0.3489(4) 0.44752(18) 0.0724(18) Uani 0.683(11) 1 d . . P A 1
F7 F 0.8170(2) 0.3106(2) 0.3675(3) 0.0747(15) Uani 0.683(11) 1 d . . P A 1
C27 C 1.0492(10) 0.1356(7) 0.3671(3) 0.154(6) Uani 0.683(11) 1 d . . P A 1
H27A H 1.046179 0.189535 0.351854 0.231 Uiso 0.683(11) 1 calc R U P A 1
H27B H 1.082298 0.102610 0.347316 0.231 Uiso 0.683(11) 1 calc R U P A 1
H27C H 0.999350 0.111660 0.364850 0.231 Uiso 0.683(11) 1 calc R U P A 1
C28 C 1.0856(11) 0.0588(8) 0.4501(6) 0.179(10) Uani 0.683(11) 1 d . . P A 1
H28A H 1.035122 0.036583 0.449515 0.269 Uiso 0.683(11) 1 calc R U P A 1
H28B H 1.115773 0.025335 0.428350 0.269 Uiso 0.683(11) 1 calc R U P A 1
H28C H 1.108419 0.060004 0.486869 0.269 Uiso 0.683(11) 1 calc R U P A 1
C29 C 1.1566(7) 0.1825(10) 0.4270(8) 0.209(8) Uani 0.683(11) 1 d . . P A 1
H29A H 1.148795 0.236280 0.412081 0.314 Uiso 0.683(11) 1 calc R U P A 1
H29B H 1.180982 0.186426 0.463246 0.314 Uiso 0.683(11) 1 calc R U P A 1
H29C H 1.188335 0.151757 0.404727 0.314 Uiso 0.683(11) 1 calc R U P A 1
F7' F 0.7711(5) 0.4088(9) 0.4668(4) 0.084(4) Uani 0.317(11) 1 d . . P A 2
F6' F 0.7993(5) 0.3142(6) 0.4092(7) 0.093(6) Uani 0.317(11) 1 d . . P A 2
C27' C 1.1001(12) 0.1642(13) 0.3757(9) 0.097(6) Uiso 0.317(11) 1 d . . P A 2
H27D H 1.132471 0.123742 0.361643 0.145 Uiso 0.317(11) 1 calc R U P A 2
H27E H 1.054119 0.169071 0.352012 0.145 Uiso 0.317(11) 1 calc R U P A 2
H27F H 1.125980 0.215837 0.377897 0.145 Uiso 0.317(11) 1 calc R U P A 2
C28' C 1.0519(16) 0.049(2) 0.4310(12) 0.109(9) Uiso 0.317(11) 1 d . . P A 2
H28D H 1.040558 0.037043 0.467494 0.164 Uiso 0.317(11) 1 calc R U P A 2
H28E H 1.006727 0.043206 0.406733 0.164 Uiso 0.317(11) 1 calc R U P A 2
H28F H 1.090499 0.012701 0.420498 0.164 Uiso 0.317(11) 1 calc R U P A 2
C29' C 1.1646(11) 0.1331(14) 0.4662(8) 0.096(6) Uani 0.317(11) 1 d . . P A 2
H29D H 1.155507 0.117213 0.502535 0.144 Uiso 0.317(11) 1 calc R U P A 2
H29E H 1.195845 0.092860 0.450738 0.144 Uiso 0.317(11) 1 calc R U P A 2
H29F H 1.190066 0.184959 0.467160 0.144 Uiso 0.317(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C24 1.521(6) . ?
C1 C25 1.523(6) . ?
C1 C26 1.530(6) . ?
C1 C2 1.534(5) . ?
C2 C3 1.384(4) . ?
C2 C7 1.401(5) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(4) . ?
C4 C19 1.455(4) 2_656 ?
C5 N3 1.384(4) . ?
C5 C6 1.401(4) . ?
C6 C7 1.387(4) . ?
C6 C8 1.475(5) . ?
C7 H7 0.9300 . ?
C8 N2 1.344(4) . ?
C8 C9 1.394(5) . ?
C9 C10 1.364(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(5) . ?
C11 N2 1.394(4) . ?
C12 C13 1.383(5) . ?
C12 C30 1.497(4) . ?
C13 C14 1.395(5) . ?
C13 N1 1.402(4) . ?
C14 C15 1.360(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(5) . ?
C15 H15 0.9300 . ?
C16 N1 1.340(4) . ?
C16 C17 1.478(4) . ?
C17 C22 1.384(4) . ?
C17 C18 1.406(4) . ?
C18 N3 1.393(4) 2_656 ?
C18 C19 1.398(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.398(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C23 1.539(5) . ?
C22 H22 0.9300 . ?
C23 C27' 1.42(2) . ?
C23 C28 1.443(13) . ?
C23 C29 1.490(14) . ?
C23 C27 1.572(10) . ?
C23 C28' 1.59(3) . ?
C23 C29' 1.667(19) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C30 C31 1.364(5) . ?
C30 C35 1.393(5) . ?
C31 F1 1.338(4) . ?
C31 C32 1.386(6) . ?
C32 F2 1.332(5) . ?
C32 C33 1.356(6) . ?
C33 F3 1.338(4) . ?
C33 C34 1.348(6) . ?
C34 F4 1.355(5) . ?
C34 C35 1.368(5) . ?
C35 F5 1.336(5) . ?
N1 B1 1.542(6) . ?
N2 B1 1.536(5) . ?
N3 H3A 0.8600 . ?
B1 F6' 1.105(9) . ?
B1 F6 1.295(6) . ?
B1 F7 1.508(7) . ?
B1 F7' 1.736(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 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
C24 C1 C25 108.4(4) . . ?
C24 C1 C26 110.5(4) . . ?
C25 C1 C26 107.2(4) . . ?
C24 C1 C2 109.7(3) . . ?
C25 C1 C2 112.3(3) . . ?
C26 C1 C2 108.7(3) . . ?
C3 C2 C7 117.5(3) . . ?
C3 C2 C1 123.1(3) . . ?
C7 C2 C1 119.4(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C19 134.0(3) . 2_656 ?
C5 C4 C19 105.9(3) . 2_656 ?
N3 C5 C6 128.9(3) . . ?
N3 C5 C4 110.2(2) . . ?
C6 C5 C4 120.6(3) . . ?
C7 C6 C5 116.9(3) . . ?
C7 C6 C8 120.7(3) . . ?
C5 C6 C8 122.1(3) . . ?
C6 C7 C2 123.9(3) . . ?
C6 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
N2 C8 C9 109.2(3) . . ?
N2 C8 C6 124.9(3) . . ?
C9 C8 C6 125.9(3) . . ?
C10 C9 C8 107.9(3) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
C9 C10 C11 107.3(3) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
C12 C11 N2 120.2(3) . . ?
C12 C11 C10 131.7(3) . . ?
N2 C11 C10 108.0(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 C30 118.6(3) . . ?
C11 C12 C30 119.3(3) . . ?
C12 C13 C14 131.4(3) . . ?
C12 C13 N1 120.4(3) . . ?
C14 C13 N1 108.1(3) . . ?
C15 C14 C13 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 C16 108.4(3) . . ?
C14 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
N1 C16 C15 108.9(3) . . ?
N1 C16 C17 125.1(3) . . ?
C15 C16 C17 126.0(3) . . ?
C22 C17 C18 116.6(3) . . ?
C22 C17 C16 120.4(3) . . ?
C18 C17 C16 122.7(3) . . ?
N3 C18 C19 109.8(3) 2_656 . ?
N3 C18 C17 129.2(3) 2_656 . ?
C19 C18 C17 120.8(3) . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 C4 133.1(3) . 2_656 ?
C18 C19 C4 106.6(3) . 2_656 ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 C23 120.8(3) . . ?
C20 C21 C23 121.4(3) . . ?
C17 C22 C21 124.1(3) . . ?
C17 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
C28 C23 C29 115.1(10) . . ?
C27' C23 C21 117.2(9) . . ?
C28 C23 C21 113.8(5) . . ?
C29 C23 C21 107.0(6) . . ?
C28 C23 C27 108.0(9) . . ?
C29 C23 C27 104.5(9) . . ?
C21 C23 C27 107.8(5) . . ?
C27' C23 C28' 113.3(14) . . ?
C21 C23 C28' 110.2(12) . . ?
C27' C23 C29' 105.9(11) . . ?
C21 C23 C29' 107.9(7) . . ?
C28' C23 C29' 100.6(12) . . ?
C1 C24 H24A 109.5 . . ?
C1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C30 C35 116.8(3) . . ?
C31 C30 C12 121.9(3) . . ?
C35 C30 C12 121.3(3) . . ?
F1 C31 C30 119.0(3) . . ?
F1 C31 C32 119.3(4) . . ?
C30 C31 C32 121.7(4) . . ?
F2 C32 C33 120.6(4) . . ?
F2 C32 C31 119.8(4) . . ?
C33 C32 C31 119.6(4) . . ?
F3 C33 C34 120.5(4) . . ?
F3 C33 C32 119.4(5) . . ?
C34 C33 C32 120.1(4) . . ?
C33 C34 F4 119.6(4) . . ?
C33 C34 C35 120.4(4) . . ?
F4 C34 C35 119.9(4) . . ?
F5 C35 C34 118.5(4) . . ?
F5 C35 C30 120.2(3) . . ?
C34 C35 C30 121.3(4) . . ?
C16 N1 C13 107.5(3) . . ?
C16 N1 B1 127.9(3) . . ?
C13 N1 B1 124.3(3) . . ?
C8 N2 C11 107.5(3) . . ?
C8 N2 B1 127.6(3) . . ?
C11 N2 B1 124.9(3) . . ?
C5 N3 C18 107.4(3) . 2_656 ?
C5 N3 H3A 126.3 . . ?
C18 N3 H3A 126.3 2_656 . ?
F6 B1 F7 105.8(5) . . ?
F6' B1 N2 126.3(6) . . ?
F6 B1 N2 114.6(4) . . ?
F7 B1 N2 105.5(4) . . ?
F6' B1 N1 123.0(6) . . ?
F6 B1 N1 115.4(4) . . ?
F7 B1 N1 106.8(4) . . ?
N2 B1 N1 107.9(3) . . ?
F6' B1 F7' 98.2(9) . . ?
N2 B1 F7' 94.9(4) . . ?
N1 B1 F7' 93.0(5) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C23 C27' H27D 109.5 . . ?
C23 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C23 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C23 C28' H28D 109.5 . . ?
C23 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C23 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C23 C29' H29D 109.5 . . ?
C23 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C23 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2064001'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2021-03-18 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H56 F10 N6'
_chemical_formula_sum            'C70 H56 F10 N6'
_chemical_formula_weight         1171.20
_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'

_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                   12.713(7)
_cell_length_b                   16.637(8)
_cell_length_c                   17.026(13)
_cell_angle_alpha                94.06(4)
_cell_angle_beta                 105.49(5)
_cell_angle_gamma                104.83(3)
_cell_volume                     3317(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            94101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4387
_reflns_number_total             8677
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         11677
_refine_ls_number_restraints     1344
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1348P)²+0.8176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C51 \\sim C50-C52A
 with sigma of 0.02
 C50-C52 \\sim C50-C53A
 with sigma of 0.02
 C50-C53 \\sim C50-C50A
 with sigma of 0.02
 C52-C50 \\sim C51A-C50A \\sim C51-C50 \\sim C53A-C50A \\sim C52A-C50A \\sim
C53-C50
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.004 and sigma
for terminal atoms of 0.01 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C50A, C52A, C51A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C69')=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70')=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C71')=Sof(H71D)=Sof(H71E)=Sof(H71F)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(1)
 Sof(C50A)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(2)
 Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=FVAR(2)
6.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,
 H71B,H71C), C69'(H69D,H69E,H69F), C70'(H70D,H70E,H70F), C71'(H71D,H71E,H71F),
 C53A(H53D,H53E,H53F), C52A(H52D,H52E,H52F), C51A(H51D,H51E,H51F)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C14(H14), C16(H16), C19(H19), C20(H20), C30(H30), C31(H31),
 C34(H34), C41(H41), C46(H46), C48(H48), C55(H55), C56(H56), C60(H60), C61(H61),
  N1(H1), N3(H3), N4(H4), N5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.1790(5) -0.0443(3) 0.0995(3) 0.0643(13) Uani 1 1 d . U . . .
C2 C 0.0527(5) -0.0784(4) 0.0902(4) 0.097(2) Uani 1 1 d . U . . .
H2A H 0.022505 -0.032651 0.100227 0.145 Uiso 1 1 calc R U . . .
H2B H 0.013559 -0.107619 0.035238 0.145 Uiso 1 1 calc R U . . .
H2C H 0.042198 -0.116442 0.129098 0.145 Uiso 1 1 calc R U . . .
C3 C 0.2246(5) -0.1175(3) 0.0834(3) 0.0879(18) Uani 1 1 d . U . . .
H3A H 0.304480 -0.096850 0.089086 0.132 Uiso 1 1 calc R U . . .
H3B H 0.213516 -0.155367 0.122348 0.132 Uiso 1 1 calc R U . . .
H3C H 0.184877 -0.146544 0.028488 0.132 Uiso 1 1 calc R U . . .
C4 C 0.1927(6) 0.0130(3) 0.0338(3) 0.093(2) Uani 1 1 d . U . . .
H4A H 0.164154 0.059834 0.043010 0.140 Uiso 1 1 calc R U . . .
H4B H 0.271829 0.033190 0.037137 0.140 Uiso 1 1 calc R U . . .
H4C H 0.150669 -0.018274 -0.019949 0.140 Uiso 1 1 calc R U . . .
C5 C 0.2399(4) 0.0023(3) 0.1870(3) 0.0544(10) Uani 1 1 d . U . . .
C6 C 0.2354(4) -0.0393(3) 0.2534(3) 0.0553(11) Uani 1 1 d . U . . .
H6 H 0.196508 -0.096202 0.244998 0.066 Uiso 1 1 calc R U . . .
C7 C 0.2888(4) 0.0032(3) 0.3331(3) 0.0509(10) Uani 1 1 d . U . . .
C8 C 0.3468(4) 0.0891(3) 0.3474(3) 0.0506(10) Uani 1 1 d . U . . .
C9 C 0.3533(4) 0.1339(3) 0.2813(3) 0.0513(10) Uani 1 1 d . U . . .
C10 C 0.2989(4) 0.0874(3) 0.2027(3) 0.0557(11) Uani 1 1 d . U . . .
H10 H 0.302424 0.115420 0.157711 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2998(4) -0.0239(3) 0.4126(3) 0.0521(10) Uani 1 1 d . U . . .
C12 C 0.3659(4) 0.0463(3) 0.4707(3) 0.0512(10) Uani 1 1 d . U . . .
C13 C 0.3978(4) 0.0395(3) 0.5547(3) 0.0521(10) Uani 1 1 d . U . . .
C14 C 0.3552(4) -0.0391(3) 0.5754(3) 0.0558(11) Uani 1 1 d . U . . .
H14 H 0.374572 -0.045052 0.630875 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2859(4) -0.1092(3) 0.5192(3) 0.0562(11) Uani 1 1 d . U . . .
C16 C 0.2607(4) -0.1015(3) 0.4369(3) 0.0566(11) Uani 1 1 d . U . . .
H16 H 0.217574 -0.148134 0.397403 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2384(5) -0.1929(3) 0.5471(3) 0.0638(12) Uani 1 1 d . U . . .
C18 C 0.4712(4) 0.1094(3) 0.6174(3) 0.0523(10) Uani 1 1 d . U . . .
C19 C 0.5138(4) 0.1036(3) 0.7036(3) 0.0583(11) Uani 1 1 d . U . . .
H19 H 0.497370 0.056037 0.728702 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5812(4) 0.1794(3) 0.7400(3) 0.0608(12) Uani 1 1 d . U . . .
H20 H 0.620849 0.194731 0.795819 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5820(4) 0.2332(3) 0.6785(3) 0.0571(11) Uani 1 1 d . U . . .
C22 C 0.6435(4) 0.3155(3) 0.6908(3) 0.0610(11) Uani 1 1 d . U . . .
C23 C 0.7235(5) 0.3489(3) 0.7758(4) 0.0771(13) Uani 1 1 d . U . . .
C24 C 0.8210(7) 0.3260(4) 0.8035(4) 0.0986(16) Uani 1 1 d . U . . .
C25 C 0.8936(7) 0.3527(5) 0.8839(5) 0.1191(18) Uani 1 1 d . U . . .
C26 C 0.8643(8) 0.4017(5) 0.9335(5) 0.1213(19) Uani 1 1 d . U . . .
C27 C 0.7720(8) 0.4271(5) 0.9118(5) 0.1159(18) Uani 1 1 d . U . . .
C28 C 0.6993(7) 0.3996(4) 0.8307(4) 0.0993(16) Uani 1 1 d . U . . .
C29 C 0.6409(4) 0.3733(3) 0.6341(3) 0.0578(11) Uani 1 1 d . U . . .
C30 C 0.5701(5) 0.3715(3) 0.5594(3) 0.0702(13) Uani 1 1 d . U . . .
H30 H 0.508308 0.326232 0.530417 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6033(5) 0.4474(3) 0.5324(3) 0.0703(13) Uani 1 1 d . U . . .
H31 H 0.567378 0.461572 0.482342 0.084 Uiso 1 1 calc R U . . .
C32 C 0.6968(4) 0.4982(3) 0.5904(3) 0.0547(10) Uani 1 1 d . U . . .
C33 C 0.7596(4) 0.5856(3) 0.5994(3) 0.0522(10) Uani 1 1 d . U . . .
C34 C 0.8206(4) 0.6317(3) 0.6766(3) 0.0552(11) Uani 1 1 d . U . . .
H34 H 0.823163 0.603451 0.721987 0.066 Uiso 1 1 calc R U . . .
C35 C 0.8785(4) 0.7176(3) 0.6914(3) 0.0557(11) Uani 1 1 d . U . . .
C36 C 0.9456(5) 0.7607(3) 0.7793(3) 0.0653(13) Uani 1 1 d . U . . .
C38 C 0.8716(6) 0.7426(4) 0.8368(4) 0.100(2) Uani 1 1 d . U . . .
H38A H 0.805922 0.762384 0.817578 0.151 Uiso 1 1 calc R U . . .
H38B H 0.847520 0.683140 0.837546 0.151 Uiso 1 1 calc R U . . .
H38C H 0.914619 0.770927 0.891464 0.151 Uiso 1 1 calc R U . . .
C39 C 1.0484(6) 0.7300(4) 0.8088(4) 0.119(2) Uani 1 1 d . U . . .
H39A H 1.024937 0.669943 0.805323 0.178 Uiso 1 1 calc R U . . .
H39B H 1.097638 0.745568 0.774930 0.178 Uiso 1 1 calc R U . . .
H39C H 1.088484 0.754963 0.864948 0.178 Uiso 1 1 calc R U . . .
C40 C 0.9832(6) 0.8556(3) 0.7849(4) 0.103(2) Uani 1 1 d . U . . .
H40A H 0.917507 0.875473 0.766062 0.155 Uiso 1 1 calc R U . . .
H40B H 1.023304 0.880455 0.841089 0.155 Uiso 1 1 calc R U . . .
H40C H 1.032458 0.871060 0.751071 0.155 Uiso 1 1 calc R U . . .
C41 C 0.8736(4) 0.7603(3) 0.6244(3) 0.0538(11) Uani 1 1 d . U . . .
H41 H 0.909818 0.817672 0.632111 0.065 Uiso 1 1 calc R U . . .
C42 C 0.8150(4) 0.7179(3) 0.5461(3) 0.0506(10) Uani 1 1 d . U . . .
C43 C 0.7600(4) 0.6318(3) 0.5323(3) 0.0519(10) Uani 1 1 d . U . . .
C44 C 0.7417(4) 0.6727(3) 0.4085(3) 0.0534(10) Uani 1 1 d . U . . .
C45 C 0.8020(4) 0.7446(3) 0.4660(3) 0.0524(10) Uani 1 1 d . U . . .
C46 C 0.8423(4) 0.8205(3) 0.4407(3) 0.0556(11) Uani 1 1 d . U . . .
H46 H 0.881878 0.868199 0.479630 0.067 Uiso 1 1 calc R U . . .
C47 C 0.8240(4) 0.8259(3) 0.3579(3) 0.0582(10) Uani 1 1 d . U . . .
C48 C 0.7636(4) 0.7536(3) 0.3018(3) 0.0603(12) Uani 1 1 d . U . . .
H48 H 0.750309 0.757465 0.245941 0.072 Uiso 1 1 calc R U . . .
C49 C 0.7217(4) 0.6757(3) 0.3241(3) 0.0583(11) Uani 1 1 d . U . . .
C50 C 0.8727(6) 0.9068(6) 0.3254(4) 0.0607(12) Uani 0.778(5) 1 d D U P A 1
C54 C 0.6697(5) 0.6013(3) 0.2620(3) 0.0626(11) Uani 1 1 d . U . . .
C55 C 0.6677(5) 0.5995(3) 0.1764(3) 0.0750(13) Uani 1 1 d . U . . .
H55 H 0.694571 0.645238 0.151510 0.090 Uiso 1 1 calc R U . . .
C56 C 0.6202(5) 0.5200(3) 0.1403(3) 0.0739(13) Uani 1 1 d . U . . .
H56 H 0.608407 0.498933 0.085614 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5906(5) 0.4728(3) 0.2036(3) 0.0611(11) Uani 1 1 d . U . . .
C58 C 0.5361(4) 0.3882(3) 0.1910(3) 0.0575(11) Uani 1 1 d . U . . .
C59 C 0.4919(4) 0.3421(3) 0.2485(3) 0.0553(11) Uani 1 1 d . U . . .
C60 C 0.4674(4) 0.3643(3) 0.3190(3) 0.0575(11) Uani 1 1 d . U . . .
H60 H 0.482478 0.419003 0.344764 0.069 Uiso 1 1 calc R U . . .
C61 C 0.4163(4) 0.2917(3) 0.3458(3) 0.0577(11) Uani 1 1 d . U . . .
H61 H 0.391919 0.289166 0.392690 0.069 Uiso 1 1 calc R U . . .
C62 C 0.4079(4) 0.2239(3) 0.2907(3) 0.0524(10) Uani 1 1 d . U . . .
C63 C 0.5184(5) 0.3404(3) 0.1091(3) 0.0633(11) Uani 1 1 d . U . . .
C64 C 0.6046(6) 0.3248(3) 0.0830(4) 0.0769(13) Uani 1 1 d . U . . .
C65 C 0.5861(6) 0.2786(4) 0.0062(4) 0.0835(14) Uani 1 1 d . U . . .
C66 C 0.4786(7) 0.2482(4) -0.0425(4) 0.0892(15) Uani 1 1 d . U . . .
C67 C 0.3906(6) 0.2606(4) -0.0199(4) 0.0844(14) Uani 1 1 d . U . . .
C68 C 0.4109(6) 0.3070(3) 0.0548(3) 0.0715(13) Uani 1 1 d . U . . .
C51 C 0.9396(7) 0.9796(4) 0.3938(4) 0.086(2) Uani 0.778(5) 1 d D U P A 1
H51A H 1.000808 0.964606 0.430600 0.129 Uiso 0.778(5) 1 calc R U P A 1
H51B H 0.970166 1.027944 0.370542 0.129 Uiso 0.778(5) 1 calc R U P A 1
H51C H 0.890239 0.992488 0.423649 0.129 Uiso 0.778(5) 1 calc R U P A 1
C52 C 0.7770(6) 0.9332(4) 0.2687(5) 0.0769(19) Uani 0.778(5) 1 d D U P A 1
H52A H 0.733100 0.887954 0.224649 0.115 Uiso 0.778(5) 1 calc R U P A 1
H52B H 0.728719 0.946337 0.299420 0.115 Uiso 0.778(5) 1 calc R U P A 1
H52C H 0.808646 0.981793 0.246313 0.115 Uiso 0.778(5) 1 calc R U P A 1
C53 C 0.9501(6) 0.8894(4) 0.2760(5) 0.0782(18) Uani 0.778(5) 1 d D U P A 1
H53A H 0.908026 0.843222 0.232535 0.117 Uiso 0.778(5) 1 calc R U P A 1
H53B H 0.977812 0.938488 0.252758 0.117 Uiso 0.778(5) 1 calc R U P A 1
H53C H 1.013286 0.875406 0.311579 0.117 Uiso 0.778(5) 1 calc R U P A 1
C69 C 0.1617(11) -0.2640(7) 0.4716(8) 0.084(3) Uani 0.484(5) 1 d . U P B 1
H69A H 0.100463 -0.245312 0.439496 0.126 Uiso 0.484(5) 1 calc R U P B 1
H69B H 0.207274 -0.275228 0.437764 0.126 Uiso 0.484(5) 1 calc R U P B 1
H69C H 0.130968 -0.314377 0.491982 0.126 Uiso 0.484(5) 1 calc R U P B 1
C70 C 0.3294(11) -0.2243(7) 0.5934(9) 0.083(3) Uani 0.484(5) 1 d . U P B 1
H70A H 0.297088 -0.276716 0.610035 0.125 Uiso 0.484(5) 1 calc R U P B 1
H70B H 0.376036 -0.232892 0.559433 0.125 Uiso 0.484(5) 1 calc R U P B 1
H70C H 0.375132 -0.184202 0.641411 0.125 Uiso 0.484(5) 1 calc R U P B 1
C71 C 0.1568(11) -0.1823(7) 0.5964(8) 0.080(3) Uani 0.484(5) 1 d . U P B 1
H71A H 0.098250 -0.161515 0.563752 0.120 Uiso 0.484(5) 1 calc R U P B 1
H71B H 0.122825 -0.235707 0.610471 0.120 Uiso 0.484(5) 1 calc R U P B 1
H71C H 0.198281 -0.143176 0.645912 0.120 Uiso 0.484(5) 1 calc R U P B 1
C69' C 0.2860(11) -0.1905(7) 0.6436(7) 0.088(3) Uani 0.516(5) 1 d . U P B 2
H69D H 0.367630 -0.176916 0.659387 0.132 Uiso 0.516(5) 1 calc R U P B 2
H69E H 0.263948 -0.148643 0.671925 0.132 Uiso 0.516(5) 1 calc R U P B 2
H69F H 0.255382 -0.244540 0.657888 0.132 Uiso 0.516(5) 1 calc R U P B 2
C70' C 0.1134(9) -0.2138(7) 0.5248(8) 0.079(3) Uani 0.516(5) 1 d . U P B 2
H70D H 0.083946 -0.266274 0.542353 0.119 Uiso 0.516(5) 1 calc R U P B 2
H70E H 0.092187 -0.170253 0.551354 0.119 Uiso 0.516(5) 1 calc R U P B 2
H70F H 0.082678 -0.218531 0.466111 0.119 Uiso 0.516(5) 1 calc R U P B 2
C71' C 0.2747(11) -0.2630(6) 0.5059(8) 0.081(3) Uani 0.516(5) 1 d . U P B 2
H71D H 0.356336 -0.248583 0.520952 0.121 Uiso 0.516(5) 1 calc R U P B 2
H71E H 0.245868 -0.315258 0.524135 0.121 Uiso 0.516(5) 1 calc R U P B 2
H71F H 0.244447 -0.268767 0.447088 0.121 Uiso 0.516(5) 1 calc R U P B 2
N1 N 0.3927(3) 0.1145(2) 0.4308(2) 0.0504(9) Uani 1 1 d . U . . .
H1 H 0.431822 0.164685 0.454282 0.060 Uiso 1 1 calc R U . . .
N2 N 0.5115(3) 0.1868(2) 0.6023(2) 0.0560(10) Uani 1 1 d . U . . .
N3 N 0.7183(3) 0.4521(2) 0.6527(2) 0.0600(10) Uani 1 1 d . U . . .
H3 H 0.773075 0.469925 0.697864 0.072 Uiso 1 1 calc R U . . .
N4 N 0.7146(3) 0.6050(2) 0.4492(2) 0.0539(9) Uani 1 1 d . U . . .
H4 H 0.675732 0.554556 0.426229 0.065 Uiso 1 1 calc R U . . .
N6 N 0.6219(4) 0.5260(2) 0.2775(2) 0.0595(10) Uani 1 1 d . U . . .
N5 N 0.4544(3) 0.2557(2) 0.2321(2) 0.0527(9) Uani 1 1 d . U . . .
H5 H 0.459643 0.225886 0.190632 0.063 Uiso 1 1 calc R U . . .
F1 F 0.6091(5) 0.4252(3) 0.8085(3) 0.1488(17) Uani 1 1 d . U . . .
F2 F 0.7444(6) 0.4762(4) 0.9637(3) 0.209(2) Uani 1 1 d . U . . .
F3 F 0.9337(5) 0.4249(3) 1.0126(3) 0.204(3) Uani 1 1 d . U . . .
F4 F 0.9874(5) 0.3267(3) 0.9052(4) 0.203(3) Uani 1 1 d . U . . .
F5 F 0.8510(3) 0.2750(3) 0.7542(3) 0.1338(15) Uani 1 1 d . U . . .
F6 F 0.7115(3) 0.3527(2) 0.1328(2) 0.1068(12) Uani 1 1 d . U . . .
F7 F 0.6744(4) 0.2649(2) -0.0142(3) 0.1340(15) Uani 1 1 d . U . . .
F8 F 0.4622(4) 0.2033(2) -0.1160(2) 0.1459(17) Uani 1 1 d . U . . .
F9 F 0.2837(4) 0.2289(2) -0.0699(2) 0.1265(14) Uani 1 1 d . U . . .
F10 F 0.3216(3) 0.3199(2) 0.0746(2) 0.0994(11) Uani 1 1 d . U . . .
C50A C 0.874(2) 0.909(2) 0.3272(13) 0.0645(17) Uani 0.222(5) 1 d D U P A 2
C53A C 1.0032(19) 0.9312(15) 0.3590(16) 0.076(3) Uani 0.222(5) 1 d D U P A 2
H53D H 1.028491 0.888226 0.335453 0.114 Uiso 0.222(5) 1 calc R U P A 2
H53E H 1.036207 0.984161 0.343797 0.114 Uiso 0.222(5) 1 calc R U P A 2
H53F H 1.026357 0.935027 0.417983 0.114 Uiso 0.222(5) 1 calc R U P A 2
C52A C 0.839(2) 0.9065(15) 0.2342(14) 0.073(3) Uani 0.222(5) 1 d D U P A 2
H52D H 0.757207 0.892700 0.213607 0.110 Uiso 0.222(5) 1 calc R U P A 2
H52E H 0.871973 0.960513 0.220925 0.110 Uiso 0.222(5) 1 calc R U P A 2
H52F H 0.864514 0.864690 0.209285 0.110 Uiso 0.222(5) 1 calc R U P A 2
C51A C 0.840(2) 0.9793(13) 0.3665(15) 0.071(3) Uani 0.222(5) 1 d D U P A 2
H51D H 0.758235 0.967652 0.347822 0.106 Uiso 0.222(5) 1 calc R U P A 2
H51E H 0.864428 0.982615 0.425392 0.106 Uiso 0.222(5) 1 calc R U P A 2
H51F H 0.874278 1.031749 0.351207 0.106 Uiso 0.222(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.520(7) . ?
C1 C3 1.515(7) . ?
C1 C4 1.537(7) . ?
C1 C5 1.527(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.373(6) . ?
C5 C10 1.391(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(6) . ?
C7 C8 1.400(6) . ?
C7 C11 1.440(6) . ?
C8 C9 1.402(6) . ?
C8 N1 1.370(5) . ?
C9 C10 1.397(6) . ?
C9 C62 1.458(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 C16 1.394(6) . ?
C12 C13 1.399(6) . ?
C12 N1 1.378(5) . ?
C13 C14 1.391(6) . ?
C13 C18 1.449(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(6) . ?
C15 C16 1.375(6) . ?
C15 C17 1.530(6) . ?
C16 H16 0.9300 . ?
C17 C69 1.590(12) . ?
C17 C70 1.455(12) . ?
C17 C71 1.533(13) . ?
C17 C69' 1.586(12) . ?
C17 C70' 1.471(11) . ?
C17 C71' 1.550(11) . ?
C18 C19 1.440(6) . ?
C18 N2 1.330(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.328(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.427(6) . ?
C21 C22 1.361(6) . ?
C21 N2 1.401(6) . ?
C22 C23 1.500(7) . ?
C22 C29 1.410(6) . ?
C23 C24 1.364(9) . ?
C23 C28 1.362(9) . ?
C24 C25 1.397(9) . ?
C24 F5 1.342(8) . ?
C25 C26 1.320(11) . ?
C25 F4 1.340(9) . ?
C26 C27 1.317(11) . ?
C26 F3 1.365(8) . ?
C27 C28 1.408(9) . ?
C27 F2 1.335(9) . ?
C28 F1 1.297(8) . ?
C29 C30 1.342(6) . ?
C29 N3 1.379(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.358(6) . ?
C32 C33 1.443(6) . ?
C32 N3 1.363(5) . ?
C33 C34 1.389(6) . ?
C33 C43 1.421(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.399(6) . ?
C35 C36 1.528(6) . ?
C35 C41 1.382(6) . ?
C36 C38 1.524(8) . ?
C36 C39 1.499(8) . ?
C36 C40 1.517(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C42 C43 1.395(6) . ?
C42 C45 1.446(6) . ?
C43 N4 1.370(5) . ?
C44 C45 1.393(6) . ?
C44 C49 1.399(6) . ?
C44 N4 1.381(5) . ?
C45 C46 1.380(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(6) . ?
C47 C48 1.387(6) . ?
C47 C50 1.537(11) . ?
C47 C50A 1.56(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(6) . ?
C49 C54 1.452(6) . ?
C50 C51 1.513(7) . ?
C50 C52 1.520(6) . ?
C50 C53 1.520(7) . ?
C54 C55 1.449(7) . ?
C54 N6 1.323(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.331(6) . ?
C56 H56 0.9300 . ?
C56 C57 1.451(7) . ?
C57 C58 1.373(6) . ?
C57 N6 1.384(6) . ?
C58 C59 1.428(6) . ?
C58 C63 1.486(6) . ?
C59 C60 1.369(6) . ?
C59 N5 1.377(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.378(6) . ?
C62 N5 1.362(6) . ?
C63 C64 1.362(7) . ?
C63 C68 1.377(7) . ?
C64 C65 1.398(8) . ?
C64 F6 1.337(7) . ?
C65 C66 1.339(8) . ?
C65 F7 1.328(7) . ?
C66 C67 1.333(8) . ?
C66 F8 1.348(7) . ?
C67 C68 1.366(8) . ?
C67 F9 1.343(7) . ?
C68 F10 1.329(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
C70' H70D 0.9600 . ?
C70' H70E 0.9600 . ?
C70' H70F 0.9600 . ?
C71' H71D 0.9600 . ?
C71' H71E 0.9600 . ?
C71' H71F 0.9600 . ?
N1 H1 0.8600 . ?
N3 H3 0.8600 . ?
N4 H4 0.8600 . ?
N5 H5 0.8600 . ?
C50A C53A 1.519(9) . ?
C50A C52A 1.520(9) . ?
C50A C51A 1.519(9) . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C51A H51D 0.9600 . ?
C51A H51E 0.9600 . ?
C51A H51F 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
C2 C1 C4 108.3(5) . . ?
C2 C1 C5 108.8(4) . . ?
C3 C1 C2 108.5(5) . . ?
C3 C1 C4 108.3(5) . . ?
C3 C1 C5 110.4(4) . . ?
C5 C1 C4 112.4(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C1 120.1(4) . . ?
C6 C5 C10 117.7(4) . . ?
C10 C5 C1 122.2(4) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 C11 132.2(4) . . ?
C8 C7 C11 106.8(4) . . ?
C7 C8 C9 120.5(4) . . ?
N1 C8 C7 108.8(4) . . ?
N1 C8 C9 130.6(4) . . ?
C8 C9 C62 124.1(4) . . ?
C10 C9 C8 115.8(4) . . ?
C10 C9 C62 120.1(4) . . ?
C5 C10 C9 124.7(5) . . ?
C5 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C12 C11 C7 106.3(4) . . ?
C12 C11 C16 120.9(4) . . ?
C16 C11 C7 132.8(4) . . ?
C11 C12 C13 120.5(4) . . ?
N1 C12 C11 109.2(4) . . ?
N1 C12 C13 130.3(4) . . ?
C12 C13 C18 122.9(4) . . ?
C14 C13 C12 116.1(4) . . ?
C14 C13 C18 121.0(4) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 C13 124.6(5) . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C17 121.6(4) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 C17 120.6(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C17 C69 112.3(6) . . ?
C15 C17 C71 109.5(6) . . ?
C15 C17 C69' 112.5(5) . . ?
C15 C17 C71' 109.6(6) . . ?
C70 C17 C15 111.4(6) . . ?
C70 C17 C69 107.1(8) . . ?
C70 C17 C71 112.1(8) . . ?
C71 C17 C69 104.2(8) . . ?
C70' C17 C15 109.7(6) . . ?
C70' C17 C69' 108.2(8) . . ?
C70' C17 C71' 110.4(7) . . ?
C71' C17 C69' 106.4(7) . . ?
C19 C18 C13 124.7(4) . . ?
N2 C18 C13 124.1(4) . . ?
N2 C18 C19 111.1(4) . . ?
C18 C19 H19 126.7 . . ?
C20 C19 C18 106.6(4) . . ?
C20 C19 H19 126.7 . . ?
C19 C20 H20 126.1 . . ?
C19 C20 C21 107.8(4) . . ?
C21 C20 H20 126.1 . . ?
C22 C21 C20 125.9(5) . . ?
C22 C21 N2 125.3(4) . . ?
N2 C21 C20 108.8(4) . . ?
C21 C22 C23 115.6(4) . . ?
C21 C22 C29 128.3(5) . . ?
C29 C22 C23 116.0(4) . . ?
C24 C23 C22 121.5(6) . . ?
C28 C23 C22 121.8(6) . . ?
C28 C23 C24 116.7(7) . . ?
C23 C24 C25 122.4(8) . . ?
F5 C24 C23 121.0(6) . . ?
F5 C24 C25 116.6(8) . . ?
C26 C25 C24 117.3(9) . . ?
C26 C25 F4 124.8(9) . . ?
F4 C25 C24 117.9(9) . . ?
C25 C26 F3 116.7(9) . . ?
C27 C26 C25 124.3(9) . . ?
C27 C26 F3 119.0(9) . . ?
C26 C27 C28 117.9(9) . . ?
C26 C27 F2 122.7(9) . . ?
F2 C27 C28 119.3(9) . . ?
C23 C28 C27 121.4(8) . . ?
F1 C28 C23 120.3(7) . . ?
F1 C28 C27 118.3(8) . . ?
C30 C29 C22 133.0(5) . . ?
C30 C29 N3 105.3(4) . . ?
N3 C29 C22 121.5(4) . . ?
C29 C30 H30 125.4 . . ?
C29 C30 C31 109.2(5) . . ?
C31 C30 H30 125.4 . . ?
C30 C31 H31 125.4 . . ?
C32 C31 C30 109.2(5) . . ?
C32 C31 H31 125.4 . . ?
C31 C32 C33 133.3(5) . . ?
C31 C32 N3 105.0(4) . . ?
N3 C32 C33 121.2(4) . . ?
C34 C33 C32 121.1(4) . . ?
C34 C33 C43 115.0(4) . . ?
C43 C33 C32 123.8(4) . . ?
C33 C34 H34 117.5 . . ?
C33 C34 C35 124.9(5) . . ?
C35 C34 H34 117.5 . . ?
C34 C35 C36 119.9(4) . . ?
C41 C35 C34 117.8(4) . . ?
C41 C35 C36 122.3(4) . . ?
C38 C36 C35 110.6(5) . . ?
C39 C36 C35 109.5(5) . . ?
C39 C36 C38 109.9(5) . . ?
C39 C36 C40 109.3(5) . . ?
C40 C36 C35 111.9(4) . . ?
C40 C36 C38 105.6(5) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C41 H41 120.0 . . ?
C42 C41 C35 119.9(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 121.5(4) . . ?
C41 C42 C45 131.7(4) . . ?
C43 C42 C45 106.7(4) . . ?
C42 C43 C33 120.7(4) . . ?
N4 C43 C33 130.0(4) . . ?
N4 C43 C42 109.3(4) . . ?
C45 C44 C49 120.7(4) . . ?
N4 C44 C45 109.5(4) . . ?
N4 C44 C49 129.8(4) . . ?
C44 C45 C42 106.0(4) . . ?
C46 C45 C42 133.1(4) . . ?
C46 C45 C44 120.7(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 118.1(4) . . ?
C46 C47 C50 123.2(5) . . ?
C46 C47 C50A 121.8(8) . . ?
C48 C47 C50 118.7(5) . . ?
C48 C47 C50A 120.1(8) . . ?
C47 C48 H48 118.1 . . ?
C47 C48 C49 123.8(5) . . ?
C49 C48 H48 118.1 . . ?
C44 C49 C54 123.0(4) . . ?
C48 C49 C44 116.4(4) . . ?
C48 C49 C54 120.4(4) . . ?
C51 C50 C47 112.7(6) . . ?
C51 C50 C52 107.8(7) . . ?
C51 C50 C53 109.2(7) . . ?
C52 C50 C47 110.2(6) . . ?
C52 C50 C53 108.3(7) . . ?
C53 C50 C47 108.6(6) . . ?
C55 C54 C49 124.3(4) . . ?
N6 C54 C49 124.1(4) . . ?
N6 C54 C55 111.6(4) . . ?
C54 C55 H55 126.6 . . ?
C56 C55 C54 106.9(5) . . ?
C56 C55 H55 126.6 . . ?
C55 C56 H56 127.0 . . ?
C55 C56 C57 106.1(5) . . ?
C57 C56 H56 127.0 . . ?
C58 C57 C56 124.6(4) . . ?
C58 C57 N6 125.3(4) . . ?
N6 C57 C56 110.1(4) . . ?
C57 C58 C59 126.0(4) . . ?
C57 C58 C63 117.2(4) . . ?
C59 C58 C63 116.8(4) . . ?
C60 C59 C58 134.1(4) . . ?
C60 C59 N5 106.3(4) . . ?
N5 C59 C58 119.3(4) . . ?
C59 C60 H60 125.7 . . ?
C59 C60 C61 108.6(4) . . ?
C61 C60 H60 125.7 . . ?
C60 C61 H61 126.0 . . ?
C62 C61 C60 108.0(4) . . ?
C62 C61 H61 126.0 . . ?
C61 C62 C9 133.4(5) . . ?
N5 C62 C9 119.7(4) . . ?
N5 C62 C61 106.7(4) . . ?
C64 C63 C58 123.6(5) . . ?
C64 C63 C68 115.4(5) . . ?
C68 C63 C58 121.1(5) . . ?
C63 C64 C65 122.7(6) . . ?
F6 C64 C63 119.5(5) . . ?
F6 C64 C65 117.8(6) . . ?
C66 C65 C64 117.9(7) . . ?
F7 C65 C64 119.1(6) . . ?
F7 C65 C66 123.0(6) . . ?
C65 C66 F8 117.1(7) . . ?
C67 C66 C65 122.2(6) . . ?
C67 C66 F8 120.7(7) . . ?
C66 C67 C68 119.0(7) . . ?
C66 C67 F9 120.9(6) . . ?
F9 C67 C68 120.2(7) . . ?
C67 C68 C63 122.9(7) . . ?
F10 C68 C63 119.6(5) . . ?
F10 C68 C67 117.5(6) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C17 C69 H69A 109.5 . . ?
C17 C69 H69B 109.5 . . ?
C17 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C17 C70 H70A 109.5 . . ?
C17 C70 H70B 109.5 . . ?
C17 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C17 C71 H71A 109.5 . . ?
C17 C71 H71B 109.5 . . ?
C17 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C17 C69' H69D 109.5 . . ?
C17 C69' H69E 109.5 . . ?
C17 C69' H69F 109.5 . . ?
H69D C69' H69E 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C17 C70' H70D 109.5 . . ?
C17 C70' H70E 109.5 . . ?
C17 C70' H70F 109.5 . . ?
H70D C70' H70E 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C17 C71' H71D 109.5 . . ?
C17 C71' H71E 109.5 . . ?
C17 C71' H71F 109.5 . . ?
H71D C71' H71E 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
C8 N1 C12 108.9(4) . . ?
C8 N1 H1 125.6 . . ?
C12 N1 H1 125.6 . . ?
C18 N2 C21 105.7(4) . . ?
C29 N3 H3 124.3 . . ?
C32 N3 C29 111.3(4) . . ?
C32 N3 H3 124.3 . . ?
C43 N4 C44 108.5(4) . . ?
C43 N4 H4 125.8 . . ?
C44 N4 H4 125.8 . . ?
C54 N6 C57 105.4(4) . . ?
C59 N5 H5 124.8 . . ?
C62 N5 C59 110.5(4) . . ?
C62 N5 H5 124.8 . . ?
C53A C50A C47 107.8(18) . . ?
C53A C50A C52A 109(2) . . ?
C53A C50A C51A 107(2) . . ?
C52A C50A C47 115.1(19) . . ?
C51A C50A C47 108.5(19) . . ?
C51A C50A C52A 109(2) . . ?
C50A C53A H53D 109.5 . . ?
C50A C53A H53E 109.5 . . ?
C50A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30 N2 0.93 2.70 3.157(6) 111.0 . yes
C55 H55 F9 0.93 2.59 3.499(7) 165.7 2_665 yes
N1 H1 N2 0.86 2.41 2.911(6) 117.4 . yes
N4 H4 N6 0.86 2.42 2.914(6) 117.2 . yes

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
C1 C5 C6 C7 -178.7(4) . . . . ?
C1 C5 C10 C9 178.0(5) . . . . ?
C2 C1 C5 C6 59.4(6) . . . . ?
C2 C1 C5 C10 -119.1(5) . . . . ?
C3 C1 C5 C6 -59.6(7) . . . . ?
C3 C1 C5 C10 121.9(5) . . . . ?
C4 C1 C5 C6 179.4(5) . . . . ?
C4 C1 C5 C10 0.9(7) . . . . ?
C5 C6 C7 C8 0.8(7) . . . . ?
C5 C6 C7 C11 -178.7(5) . . . . ?
C6 C5 C10 C9 -0.5(7) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C6 C7 C8 N1 -179.0(4) . . . . ?
C6 C7 C11 C12 178.2(5) . . . . ?
C6 C7 C11 C16 -0.2(10) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 C62 177.5(4) . . . . ?
C7 C8 N1 C12 0.3(5) . . . . ?
C7 C11 C12 C13 -176.3(4) . . . . ?
C7 C11 C12 N1 1.6(5) . . . . ?
C7 C11 C16 C15 179.2(5) . . . . ?
C8 C7 C11 C12 -1.3(5) . . . . ?
C8 C7 C11 C16 -179.8(5) . . . . ?
C8 C9 C10 C5 0.6(7) . . . . ?
C8 C9 C62 C61 -35.7(9) . . . . ?
C8 C9 C62 N5 151.4(5) . . . . ?
C9 C8 N1 C12 -177.7(5) . . . . ?
C9 C62 N5 C59 174.4(4) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C10 C9 C62 C61 141.6(6) . . . . ?
C10 C9 C62 N5 -31.3(7) . . . . ?
C11 C7 C8 C9 178.9(4) . . . . ?
C11 C7 C8 N1 0.7(5) . . . . ?
C11 C12 C13 C14 -3.0(7) . . . . ?
C11 C12 C13 C18 176.8(4) . . . . ?
C11 C12 N1 C8 -1.2(5) . . . . ?
C12 C11 C16 C15 1.0(7) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C12 C13 C18 C19 -174.6(5) . . . . ?
C12 C13 C18 N2 2.7(8) . . . . ?
C13 C12 N1 C8 176.4(5) . . . . ?
C13 C14 C15 C16 2.5(8) . . . . ?
C13 C14 C15 C17 -177.5(5) . . . . ?
C13 C18 C19 C20 177.4(5) . . . . ?
C13 C18 N2 C21 -177.4(4) . . . . ?
C14 C13 C18 C19 5.2(7) . . . . ?
C14 C13 C18 N2 -177.4(5) . . . . ?
C14 C15 C16 C11 -3.3(7) . . . . ?
C14 C15 C17 C69 -179.8(7) . . . . ?
C14 C15 C17 C70 -59.6(9) . . . . ?
C14 C15 C17 C71 65.0(8) . . . . ?
C14 C15 C17 C69' -4.9(9) . . . . ?
C14 C15 C17 C70' 115.6(7) . . . . ?
C14 C15 C17 C71' -123.1(7) . . . . ?
C16 C11 C12 C13 2.3(7) . . . . ?
C16 C11 C12 N1 -179.8(4) . . . . ?
C16 C15 C17 C69 0.2(9) . . . . ?
C16 C15 C17 C70 120.4(8) . . . . ?
C16 C15 C17 C71 -115.0(7) . . . . ?
C16 C15 C17 C69' 175.1(7) . . . . ?
C16 C15 C17 C70' -64.4(8) . . . . ?
C16 C15 C17 C71' 56.9(8) . . . . ?
C17 C15 C16 C11 176.8(5) . . . . ?
C18 C13 C14 C15 -179.2(5) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C19 C18 N2 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -178.0(5) . . . . ?
C19 C20 C21 N2 0.2(6) . . . . ?
C20 C21 C22 C23 4.9(8) . . . . ?
C20 C21 C22 C29 -174.5(5) . . . . ?
C20 C21 N2 C18 -0.3(5) . . . . ?
C21 C22 C23 C24 72.2(7) . . . . ?
C21 C22 C23 C28 -104.1(7) . . . . ?
C21 C22 C29 C30 12.0(10) . . . . ?
C21 C22 C29 N3 -172.1(5) . . . . ?
C22 C21 N2 C18 177.9(5) . . . . ?
C22 C23 C24 C25 -176.4(6) . . . . ?
C22 C23 C24 F5 2.5(9) . . . . ?
C22 C23 C28 C27 176.6(6) . . . . ?
C22 C23 C28 F1 -4.8(10) . . . . ?
C22 C29 C30 C31 176.6(6) . . . . ?
C22 C29 N3 C32 -177.6(5) . . . . ?
C23 C22 C29 C30 -167.4(6) . . . . ?
C23 C22 C29 N3 8.5(8) . . . . ?
C23 C24 C25 C26 0.1(11) . . . . ?
C23 C24 C25 F4 179.9(6) . . . . ?
C24 C23 C28 C27 0.2(10) . . . . ?
C24 C23 C28 F1 178.8(6) . . . . ?
C24 C25 C26 C27 -0.4(13) . . . . ?
C24 C25 C26 F3 177.8(6) . . . . ?
C25 C26 C27 C28 0.6(13) . . . . ?
C25 C26 C27 F2 179.4(7) . . . . ?
C26 C27 C28 C23 -0.5(11) . . . . ?
C26 C27 C28 F1 -179.1(7) . . . . ?
C28 C23 C24 C25 0.0(10) . . . . ?
C28 C23 C24 F5 178.9(6) . . . . ?
C29 C22 C23 C24 -108.4(6) . . . . ?
C29 C22 C23 C28 75.4(7) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C29 N3 C32 -0.7(6) . . . . ?
C30 C31 C32 C33 -172.3(5) . . . . ?
C30 C31 C32 N3 -0.6(6) . . . . ?
C31 C32 C33 C34 152.9(6) . . . . ?
C31 C32 C33 C43 -23.9(9) . . . . ?
C31 C32 N3 C29 0.8(6) . . . . ?
C32 C33 C34 C35 -176.2(5) . . . . ?
C32 C33 C43 C42 174.7(4) . . . . ?
C32 C33 C43 N4 -7.1(8) . . . . ?
C33 C32 N3 C29 173.7(4) . . . . ?
C33 C34 C35 C36 -178.1(5) . . . . ?
C33 C34 C35 C41 1.0(8) . . . . ?
C33 C43 N4 C44 -177.1(5) . . . . ?
C34 C33 C43 C42 -2.3(7) . . . . ?
C34 C33 C43 N4 175.9(5) . . . . ?
C34 C35 C36 C38 -51.7(7) . . . . ?
C34 C35 C36 C39 69.5(7) . . . . ?
C34 C35 C36 C40 -169.2(5) . . . . ?
C34 C35 C41 C42 -1.3(7) . . . . ?
C35 C41 C42 C43 -0.2(7) . . . . ?
C35 C41 C42 C45 -175.5(5) . . . . ?
C36 C35 C41 C42 177.8(5) . . . . ?
C41 C35 C36 C38 129.2(5) . . . . ?
C41 C35 C36 C39 -109.5(6) . . . . ?
C41 C35 C36 C40 11.8(7) . . . . ?
C41 C42 C43 C33 2.1(7) . . . . ?
C41 C42 C43 N4 -176.5(4) . . . . ?
C41 C42 C45 C44 174.8(5) . . . . ?
C41 C42 C45 C46 -0.6(10) . . . . ?
C42 C43 N4 C44 1.2(5) . . . . ?
C42 C45 C46 C47 174.2(5) . . . . ?
C43 C33 C34 C35 0.8(7) . . . . ?
C43 C42 C45 C44 -1.1(5) . . . . ?
C43 C42 C45 C46 -176.4(5) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C44 C49 C54 C55 -167.5(5) . . . . ?
C44 C49 C54 N6 9.9(8) . . . . ?
C45 C42 C43 C33 178.4(4) . . . . ?
C45 C42 C43 N4 -0.1(5) . . . . ?
C45 C44 C49 C48 -0.9(7) . . . . ?
C45 C44 C49 C54 173.5(5) . . . . ?
C45 C44 N4 C43 -1.9(5) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C45 C46 C47 C50 -176.0(5) . . . . ?
C45 C46 C47 C50A -176.4(9) . . . . ?
C46 C47 C48 C49 -0.9(8) . . . . ?
C46 C47 C50 C51 -1.5(9) . . . . ?
C46 C47 C50 C52 -121.9(6) . . . . ?
C46 C47 C50 C53 119.5(6) . . . . ?
C46 C47 C50A C53A 62.6(17) . . . . ?
C46 C47 C50A C52A -175.5(15) . . . . ?
C46 C47 C50A C51A -52.9(18) . . . . ?
C47 C48 C49 C44 1.1(8) . . . . ?
C47 C48 C49 C54 -173.5(5) . . . . ?
C48 C47 C50 C51 -178.2(6) . . . . ?
C48 C47 C50 C52 61.4(7) . . . . ?
C48 C47 C50 C53 -57.1(7) . . . . ?
C48 C47 C50A C53A -114.4(15) . . . . ?
C48 C47 C50A C52A 7(2) . . . . ?
C48 C47 C50A C51A 130.1(15) . . . . ?
C48 C49 C54 C55 6.8(8) . . . . ?
C48 C49 C54 N6 -175.9(5) . . . . ?
C49 C44 C45 C42 -175.3(5) . . . . ?
C49 C44 C45 C46 0.7(8) . . . . ?
C49 C44 N4 C43 174.9(5) . . . . ?
C49 C54 C55 C56 175.8(5) . . . . ?
C49 C54 N6 C57 -176.0(5) . . . . ?
C50 C47 C48 C49 175.9(5) . . . . ?
C54 C55 C56 C57 1.2(6) . . . . ?
C55 C54 N6 C57 1.6(6) . . . . ?
C55 C56 C57 C58 177.9(5) . . . . ?
C55 C56 C57 N6 -0.2(7) . . . . ?
C56 C57 C58 C59 -170.9(5) . . . . ?
C56 C57 C58 C63 7.3(8) . . . . ?
C56 C57 N6 C54 -0.9(6) . . . . ?
C57 C58 C59 C60 15.9(10) . . . . ?
C57 C58 C59 N5 -170.5(5) . . . . ?
C57 C58 C63 C64 69.4(7) . . . . ?
C57 C58 C63 C68 -112.0(6) . . . . ?
C58 C57 N6 C54 -179.0(5) . . . . ?
C58 C59 C60 C61 174.7(5) . . . . ?
C58 C59 N5 C62 -175.4(4) . . . . ?
C58 C63 C64 C65 179.0(5) . . . . ?
C58 C63 C64 F6 0.6(8) . . . . ?
C58 C63 C68 C67 -178.0(5) . . . . ?
C58 C63 C68 F10 2.2(8) . . . . ?
C59 C58 C63 C64 -112.3(6) . . . . ?
C59 C58 C63 C68 66.3(7) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C59 N5 C62 -0.2(6) . . . . ?
C60 C61 C62 C9 -173.0(5) . . . . ?
C60 C61 C62 N5 0.5(6) . . . . ?
C61 C62 N5 C59 -0.2(5) . . . . ?
C62 C9 C10 C5 -176.9(4) . . . . ?
C63 C58 C59 C60 -162.3(6) . . . . ?
C63 C58 C59 N5 11.3(7) . . . . ?
C63 C64 C65 C66 -0.7(9) . . . . ?
C63 C64 C65 F7 -178.9(5) . . . . ?
C64 C63 C68 C67 0.7(8) . . . . ?
C64 C63 C68 F10 -179.1(5) . . . . ?
C64 C65 C66 C67 -0.1(10) . . . . ?
C64 C65 C66 F8 -179.6(5) . . . . ?
C65 C66 C67 C68 1.1(10) . . . . ?
C65 C66 C67 F9 -179.6(6) . . . . ?
C66 C67 C68 C63 -1.5(9) . . . . ?
C66 C67 C68 F10 178.4(5) . . . . ?
C68 C63 C64 C65 0.4(8) . . . . ?
C68 C63 C64 F6 -178.1(5) . . . . ?
N1 C8 C9 C10 177.9(5) . . . . ?
N1 C8 C9 C62 -4.7(8) . . . . ?
N1 C12 C13 C14 179.6(5) . . . . ?
N1 C12 C13 C18 -0.6(8) . . . . ?
N2 C18 C19 C20 -0.2(6) . . . . ?
N2 C21 C22 C23 -173.0(5) . . . . ?
N2 C21 C22 C29 7.6(9) . . . . ?
N3 C29 C30 C31 0.3(6) . . . . ?
N3 C32 C33 C34 -17.7(7) . . . . ?
N3 C32 C33 C43 165.5(5) . . . . ?
N4 C44 C45 C42 1.8(5) . . . . ?
N4 C44 C45 C46 177.9(4) . . . . ?
N4 C44 C49 C48 -177.4(5) . . . . ?
N4 C44 C49 C54 -3.0(9) . . . . ?
N6 C54 C55 C56 -1.8(7) . . . . ?
N6 C57 C58 C59 6.9(9) . . . . ?
N6 C57 C58 C63 -174.9(5) . . . . ?
N5 C59 C60 C61 0.6(6) . . . . ?
F2 C27 C28 C23 -179.4(6) . . . . ?
F2 C27 C28 F1 2.0(11) . . . . ?
F3 C26 C27 C28 -177.6(6) . . . . ?
F3 C26 C27 F2 1.3(12) . . . . ?
F4 C25 C26 C27 179.8(7) . . . . ?
F4 C25 C26 F3 -2.0(12) . . . . ?
F5 C24 C25 C26 -178.9(7) . . . . ?
F5 C24 C25 F4 0.9(10) . . . . ?
F6 C64 C65 C66 177.8(5) . . . . ?
F6 C64 C65 F7 -0.4(8) . . . . ?
F7 C65 C66 C67 178.0(6) . . . . ?
F7 C65 C66 F8 -1.5(9) . . . . ?
F8 C66 C67 C68 -179.4(5) . . . . ?
F8 C66 C67 F9 -0.2(9) . . . . ?
F9 C67 C68 C63 179.3(5) . . . . ?
F9 C67 C68 F10 -0.9(8) . . . . ?
C50A C47 C48 C49 176.2(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
