# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ic22508
_database_code_depnum_ccdc_archive 'CCDC 2363088'
loop_
_audit_author_name
_audit_author_address
'Fu-En Szu'
;Instrumentation Center, National Taiwan University 
Taiwan
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        4Ac5FQN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H45 Cl2 F N4'
_chemical_formula_weight         1044.01

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.9951(4)
_cell_length_b                   14.0547(5)
_cell_length_c                   21.5325(10)
_cell_angle_alpha                74.454(2)
_cell_angle_beta                 83.245(2)
_cell_angle_gamma                84.871(2)
_cell_volume                     2599.65(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9266
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      67.80

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    1.545
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46867
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_av_R_equivalents  0.1281
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         68.811
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9460
_reflns_number_gt                5727
_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. 
  
 _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       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1127P)²+0.6472P] 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         9460
_refine_ls_number_parameters     731
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.1768
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.012
_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
F1 F 0.0839(2) 0.67245(13) 0.39331(9) 0.0359(5) Uani 1 1 d . . . . .
N1 N 0.2254(4) 1.01532(18) 0.36748(14) 0.0349(7) Uani 1 1 d . . . . .
N2 N 0.3280(3) 0.57275(17) 0.55871(13) 0.0271(6) Uani 1 1 d . . . . .
N3 N 0.2998(3) 0.40638(18) 0.55404(14) 0.0286(6) Uani 1 1 d . . . . .
N4 N 0.6013(3) 0.32233(19) 0.82139(13) 0.0281(6) Uani 1 1 d . . . . .
C1 C 0.2040(4) 1.0244(2) 0.30213(18) 0.0346(8) Uani 1 1 d . . . . .
C2 C 0.1616(5) 0.9429(3) 0.2834(2) 0.0442(10) Uani 1 1 d . . . . .
H2 H 0.147518 0.881596 0.314859 0.053 Uiso 1 1 calc R U . . .
C3 C 0.1403(5) 0.9516(3) 0.2193(2) 0.0495(11) Uani 1 1 d . . . . .
H3 H 0.110818 0.896333 0.207269 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1614(5) 1.0388(3) 0.1734(2) 0.0479(11) Uani 1 1 d . . . . .
H4 H 0.148186 1.044235 0.129446 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2025(5) 1.1198(3) 0.19175(19) 0.0401(9) Uani 1 1 d . . . . .
H5 H 0.217170 1.180496 0.159842 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2226(4) 1.1136(2) 0.25567(17) 0.0323(8) Uani 1 1 d . . . . .
C7 C 0.2518(4) 1.2071(2) 0.27534(17) 0.0296(7) Uani 1 1 d . . . . .
C8 C 0.3262(4) 1.1787(2) 0.33721(17) 0.0316(8) Uani 1 1 d . . . . .
C9 C 0.4113(4) 1.2453(2) 0.35359(18) 0.0345(8) Uani 1 1 d . . . . .
H9 H 0.432694 1.305736 0.322438 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4657(4) 1.2263(2) 0.41360(19) 0.0392(9) Uani 1 1 d . . . . .
H10 H 0.524286 1.272488 0.423291 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4330(5) 1.1390(2) 0.45895(19) 0.0397(9) Uani 1 1 d . . . . .
H11 H 0.465739 1.126295 0.500933 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3537(5) 1.0699(2) 0.44429(19) 0.0397(9) Uani 1 1 d . . . . .
H12 H 0.334096 1.009548 0.475895 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3015(4) 1.0877(2) 0.38314(17) 0.0330(8) Uani 1 1 d . . . . .
C14 C 0.1021(4) 1.2659(2) 0.28365(19) 0.0356(8) Uani 1 1 d . . . . .
C15 C -0.0235(5) 1.2380(3) 0.3245(2) 0.0505(11) Uani 1 1 d . . . . .
H15 H -0.026563 1.173540 0.353155 0.061 Uiso 1 1 calc R U . . .
C16 C -0.1469(5) 1.3053(5) 0.3238(3) 0.0757(17) Uani 1 1 d . . . . .
H16 H -0.234511 1.286467 0.352175 0.091 Uiso 1 1 calc R U . . .
C17 C -0.1436(6) 1.3993(5) 0.2820(3) 0.0804(19) Uani 1 1 d . . . . .
H17 H -0.228934 1.444266 0.282408 0.096 Uiso 1 1 calc R U . . .
C18 C -0.0192(6) 1.4286(4) 0.2403(3) 0.0639(15) Uani 1 1 d . . . . .
H18 H -0.017856 1.492877 0.211428 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1072(4) 1.3609(3) 0.24105(19) 0.0405(9) Uani 1 1 d . . . . .
C20 C 0.2502(5) 1.3695(2) 0.20182(18) 0.0370(9) Uani 1 1 d . . . . .
C21 C 0.3054(6) 1.4462(3) 0.1524(2) 0.0503(11) Uani 1 1 d . . . . .
H21 H 0.246388 1.506335 0.139228 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4466(7) 1.4349(3) 0.1224(2) 0.0618(14) Uani 1 1 d . . . . .
H22 H 0.484603 1.487374 0.087958 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5344(6) 1.3483(3) 0.1414(2) 0.0568(12) Uani 1 1 d . . . . .
H23 H 0.632772 1.342458 0.120703 0.068 Uiso 1 1 calc R U . . .
C24 C 0.4797(5) 1.2691(3) 0.1909(2) 0.0440(9) Uani 1 1 d . . . . .
H24 H 0.538981 1.209023 0.203696 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3364(4) 1.2808(2) 0.22091(17) 0.0322(8) Uani 1 1 d . . . . .
C26 C 0.2381(4) 0.9158(2) 0.40905(17) 0.0332(8) Uani 1 1 d . . . . .
C27 C 0.3641(4) 0.8562(2) 0.40003(19) 0.0384(9) Uani 1 1 d . . . . .
H27 H 0.445637 0.882577 0.369964 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3725(4) 0.7573(2) 0.43492(18) 0.0354(8) Uani 1 1 d . . . . .
H28 H 0.459975 0.716306 0.428963 0.042 Uiso 1 1 calc R U . . .
C29 C 0.2539(4) 0.7189(2) 0.47801(16) 0.0278(7) Uani 1 1 d . . . . .
C30 C 0.1300(4) 0.7810(2) 0.48962(19) 0.0358(8) Uani 1 1 d . . . . .
H30 H 0.050580 0.755932 0.521318 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1231(4) 0.8798(2) 0.45471(18) 0.0358(8) Uani 1 1 d . . . . .
H31 H 0.038878 0.922350 0.462481 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2590(4) 0.6092(2) 0.50615(16) 0.0254(7) Uani 1 1 d . . . . .
C33 C 0.2005(4) 0.5456(2) 0.47356(16) 0.0264(7) Uani 1 1 d . . . . .
C34 C 0.1218(4) 0.5749(2) 0.41827(16) 0.0288(7) Uani 1 1 d . . . . .
C35 C 0.0797(4) 0.5100(2) 0.38763(17) 0.0322(8) Uani 1 1 d . . . . .
H35 H 0.026532 0.532938 0.350300 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1161(4) 0.4086(2) 0.41215(17) 0.0326(8) Uani 1 1 d . . . . .
H36 H 0.090132 0.362740 0.390425 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1881(4) 0.3754(2) 0.46657(17) 0.0316(8) Uani 1 1 d . . . . .
H37 H 0.210035 0.306409 0.483178 0.038 Uiso 1 1 calc R U . . .
C38 C 0.2309(4) 0.4429(2) 0.49887(16) 0.0267(7) Uani 1 1 d . . . . .
C39 C 0.3422(4) 0.4712(2) 0.58210(16) 0.0266(7) Uani 1 1 d . . . . .
C40 C 0.4128(4) 0.4321(2) 0.64344(16) 0.0262(7) Uani 1 1 d . . . . .
C41 C 0.4964(4) 0.4919(2) 0.66603(17) 0.0312(8) Uani 1 1 d . . . . .
H41 H 0.511005 0.557890 0.641280 0.037 Uiso 1 1 calc R U . . .
C42 C 0.5588(4) 0.4562(2) 0.72434(18) 0.0329(8) Uani 1 1 d . . . . .
H42 H 0.614803 0.497877 0.739707 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5391(4) 0.3596(2) 0.76015(16) 0.0285(7) Uani 1 1 d . . . . .
C44 C 0.4591(4) 0.2986(2) 0.73711(17) 0.0298(7) Uani 1 1 d . . . . .
H44 H 0.448382 0.231746 0.761026 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3953(4) 0.3346(2) 0.67966(17) 0.0294(7) Uani 1 1 d . . . . .
H45 H 0.338898 0.292795 0.664572 0.035 Uiso 1 1 calc R U . . .
C46 C 0.7569(4) 0.3007(2) 0.82212(16) 0.0257(7) Uani 1 1 d . . . . .
C47 C 0.8481(4) 0.3107(2) 0.76379(17) 0.0297(7) Uani 1 1 d . . . . .
H47 H 0.804564 0.332526 0.723869 0.036 Uiso 1 1 calc R U . . .
C48 C 1.0013(4) 0.2890(2) 0.76369(18) 0.0324(8) Uani 1 1 d . . . . .
H48 H 1.062295 0.296372 0.723749 0.039 Uiso 1 1 calc R U . . .
C49 C 1.0657(4) 0.2566(2) 0.82127(18) 0.0339(8) Uani 1 1 d . . . . .
H49 H 1.170875 0.241857 0.821269 0.041 Uiso 1 1 calc R U . . .
C50 C 0.9753(4) 0.2459(2) 0.87921(17) 0.0321(8) Uani 1 1 d . . . . .
H50 H 1.019954 0.223416 0.918837 0.039 Uiso 1 1 calc R U . . .
C51 C 0.8212(4) 0.2670(2) 0.88094(16) 0.0259(7) Uani 1 1 d . . . . .
C52 C 0.7258(4) 0.2447(2) 0.94593(16) 0.0277(7) Uani 1 1 d . . . . .
C53 C 0.5656(4) 0.2894(2) 0.93901(16) 0.0274(7) Uani 1 1 d . . . . .
C54 C 0.4696(4) 0.2928(2) 0.99466(17) 0.0325(8) Uani 1 1 d . . . . .
H54 H 0.507765 0.270397 1.035735 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3222(4) 0.3274(2) 0.99189(18) 0.0350(8) Uani 1 1 d . . . . .
H55 H 0.259268 0.328404 1.030394 0.042 Uiso 1 1 calc R U . . .
C56 C 0.2665(4) 0.3611(2) 0.93134(18) 0.0326(8) Uani 1 1 d . . . . .
H56 H 0.164698 0.385093 0.928571 0.039 Uiso 1 1 calc R U . . .
C57 C 0.3583(4) 0.3598(2) 0.87586(18) 0.0300(8) Uani 1 1 d . . . . .
H57 H 0.319431 0.383826 0.834992 0.036 Uiso 1 1 calc R U . . .
C58 C 0.5085(4) 0.3234(2) 0.87861(16) 0.0264(7) Uani 1 1 d . . . . .
C59 C 0.7982(4) 0.2747(2) 0.99786(17) 0.0308(8) Uani 1 1 d . . . . .
C60 C 0.8361(4) 0.3685(3) 0.99889(18) 0.0334(8) Uani 1 1 d . . . . .
H60 H 0.816251 0.424525 0.964132 0.040 Uiso 1 1 calc R U . . .
C61 C 0.9034(4) 0.3788(3) 1.05146(19) 0.0416(9) Uani 1 1 d . . . . .
H61 H 0.931536 0.442044 1.052029 0.050 Uiso 1 1 calc R U . . .
C62 C 0.9302(5) 0.2970(3) 1.1037(2) 0.0524(11) Uani 1 1 d . . . . .
H62 H 0.975703 0.304954 1.139419 0.063 Uiso 1 1 calc R U . . .
C63 C 0.8900(5) 0.2045(3) 1.1029(2) 0.0515(11) Uani 1 1 d . . . . .
H63 H 0.905863 0.148996 1.138576 0.062 Uiso 1 1 calc R U . . .
C64 C 0.8265(4) 0.1932(3) 1.04973(19) 0.0388(9) Uani 1 1 d . . . . .
C65 C 0.7797(4) 0.1045(3) 1.03554(19) 0.0388(9) Uani 1 1 d . . . . .
C66 C 0.7850(5) 0.0051(3) 1.0704(2) 0.0508(11) Uani 1 1 d . . . . .
H66 H 0.822748 -0.014893 1.111597 0.061 Uiso 1 1 calc R U . . .
C67 C 0.7337(5) -0.0641(3) 1.0432(2) 0.0490(11) Uani 1 1 d . . . . .
H67 H 0.737077 -0.131987 1.066326 0.059 Uiso 1 1 calc R U . . .
C68 C 0.6783(4) -0.0357(3) 0.9836(2) 0.0449(10) Uani 1 1 d . . . . .
H68 H 0.643732 -0.084182 0.966214 0.054 Uiso 1 1 calc R U . . .
C69 C 0.6724(4) 0.0633(2) 0.94844(19) 0.0371(8) Uani 1 1 d . . . . .
H69 H 0.634613 0.083021 0.907220 0.045 Uiso 1 1 calc R U . . .
C70 C 0.7236(4) 0.1325(2) 0.97543(18) 0.0325(8) Uani 1 1 d . . . . .
Cl1 Cl 0.3414(2) 1.00516(11) 0.74753(8) 0.0686(5) Uani 0.808(3) 1 d . U P A 1
Cl2 Cl 0.2352(2) 1.0204(2) 0.62210(10) 0.1114(10) Uani 0.808(3) 1 d . U P A 1
C71 C 0.2342(9) 0.9538(6) 0.7034(4) 0.0788(18) Uani 0.808(3) 1 d . U P A 1
H71A H 0.273490 0.884977 0.705650 0.095 Uiso 0.808(3) 1 calc R U P A 1
H71B H 0.129421 0.951303 0.723683 0.095 Uiso 0.808(3) 1 calc R U P A 1
Cl3 Cl 0.2107(9) 1.1209(8) 0.6306(4) 0.099(3) Uani 0.192(3) 1 d D U P A 2
Cl4 Cl 0.3196(17) 0.9408(10) 0.6565(8) 0.163(4) Uani 0.192(3) 1 d D U P A 2
C72 C 0.253(4) 1.0289(16) 0.7004(8) 0.107(5) Uani 0.192(3) 1 d D U P A 2
H72A H 0.162767 1.008481 0.730808 0.128 Uiso 0.192(3) 1 calc R U P A 2
H72B H 0.330846 1.046886 0.723132 0.128 Uiso 0.192(3) 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
F1 C34 1.360(4) . ?
N1 C13 1.407(4) . ?
N1 C1 1.413(5) . ?
N1 C26 1.448(4) . ?
N2 C32 1.314(4) . ?
N2 C39 1.380(4) . ?
N3 C39 1.323(4) . ?
N3 C38 1.360(4) . ?
N4 C46 1.407(4) . ?
N4 C58 1.407(4) . ?
N4 C43 1.441(4) . ?
C1 C6 1.389(5) . ?
C1 C2 1.407(5) . ?
C2 C3 1.387(6) . ?
C3 C4 1.366(6) . ?
C4 C5 1.392(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.536(4) . ?
C7 C8 1.503(5) . ?
C7 C25 1.519(5) . ?
C7 C14 1.533(5) . ?
C8 C9 1.398(5) . ?
C8 C13 1.409(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.376(5) . ?
C12 C13 1.401(5) . ?
C14 C15 1.366(6) . ?
C14 C19 1.405(5) . ?
C15 C16 1.390(7) . ?
C16 C17 1.386(9) . ?
C17 C18 1.370(8) . ?
C18 C19 1.413(5) . ?
C19 C20 1.450(6) . ?
C20 C21 1.378(6) . ?
C20 C25 1.397(5) . ?
C21 C22 1.372(7) . ?
C22 C23 1.383(7) . ?
C23 C24 1.398(6) . ?
C24 C25 1.389(5) . ?
C26 C31 1.371(5) . ?
C26 C27 1.375(5) . ?
C27 C28 1.392(5) . ?
C28 C29 1.375(5) . ?
C29 C30 1.394(5) . ?
C29 C32 1.497(4) . ?
C30 C31 1.390(5) . ?
C32 C33 1.440(4) . ?
C33 C34 1.404(5) . ?
C33 C38 1.413(4) . ?
C34 C35 1.362(5) . ?
C35 C36 1.404(5) . ?
C36 C37 1.357(5) . ?
C37 C38 1.420(4) . ?
C39 C40 1.482(4) . ?
C40 C41 1.388(5) . ?
C40 C45 1.395(4) . ?
C41 C42 1.386(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.386(5) . ?
C44 C45 1.377(5) . ?
C46 C47 1.398(5) . ?
C46 C51 1.402(4) . ?
C47 C48 1.385(5) . ?
C48 C49 1.378(5) . ?
C49 C50 1.387(5) . ?
C50 C51 1.390(5) . ?
C51 C52 1.524(5) . ?
C52 C59 1.525(5) . ?
C52 C53 1.527(4) . ?
C52 C70 1.535(4) . ?
C53 C58 1.401(5) . ?
C53 C54 1.402(5) . ?
C54 C55 1.373(5) . ?
C55 C56 1.399(5) . ?
C56 C57 1.373(5) . ?
C57 C58 1.404(5) . ?
C59 C60 1.397(5) . ?
C59 C64 1.398(5) . ?
C60 C61 1.390(5) . ?
C61 C62 1.401(6) . ?
C62 C63 1.385(6) . ?
C63 C64 1.389(6) . ?
C64 C65 1.468(5) . ?
C65 C70 1.390(5) . ?
C65 C66 1.396(5) . ?
C66 C67 1.396(6) . ?
C67 C68 1.377(6) . ?
C68 C69 1.394(5) . ?
C69 C70 1.393(5) . ?
Cl1 C71 1.750(7) . ?
Cl2 C71 1.750(8) . ?
Cl3 C72 1.753(10) . ?
Cl4 C72 1.774(10) . ?

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 N1 C1 119.5(3) . . ?
C13 N1 C26 117.0(3) . . ?
C1 N1 C26 116.6(3) . . ?
C32 N2 C39 117.8(3) . . ?
C39 N3 C38 117.2(3) . . ?
C46 N4 C58 121.3(3) . . ?
C46 N4 C43 119.2(3) . . ?
C58 N4 C43 118.7(3) . . ?
C6 C1 C2 119.1(3) . . ?
C6 C1 N1 120.7(3) . . ?
C2 C1 N1 120.2(3) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 120.6(3) . . ?
C3 C4 C5 119.2(4) . . ?
C6 C5 C4 121.4(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 119.9(3) . . ?
C1 C6 C7 120.6(3) . . ?
C8 C7 C25 113.5(3) . . ?
C8 C7 C14 110.7(3) . . ?
C25 C7 C14 101.3(3) . . ?
C8 C7 C6 109.9(3) . . ?
C25 C7 C6 112.3(3) . . ?
C14 C7 C6 108.9(3) . . ?
C9 C8 C13 117.8(3) . . ?
C9 C8 C7 121.0(3) . . ?
C13 C8 C7 121.0(3) . . ?
C10 C9 C8 122.4(3) . . ?
C11 C10 C9 118.6(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 120.6(3) . . ?
C12 C13 N1 120.4(3) . . ?
C12 C13 C8 119.5(3) . . ?
N1 C13 C8 120.1(3) . . ?
C15 C14 C19 120.7(4) . . ?
C15 C14 C7 129.5(3) . . ?
C19 C14 C7 109.8(3) . . ?
C14 C15 C16 119.1(5) . . ?
C17 C16 C15 120.8(5) . . ?
C18 C17 C16 121.0(4) . . ?
C17 C18 C19 118.6(5) . . ?
C14 C19 C18 119.7(4) . . ?
C14 C19 C20 109.3(3) . . ?
C18 C19 C20 130.9(4) . . ?
C21 C20 C25 120.5(4) . . ?
C21 C20 C19 130.9(4) . . ?
C25 C20 C19 108.6(3) . . ?
C22 C21 C20 119.3(4) . . ?
C21 C22 C23 121.0(4) . . ?
C22 C23 C24 120.6(4) . . ?
C25 C24 C23 118.2(4) . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 C7 128.5(3) . . ?
C20 C25 C7 111.0(3) . . ?
C31 C26 C27 120.4(3) . . ?
C31 C26 N1 120.5(3) . . ?
C27 C26 N1 119.0(3) . . ?
C26 C27 C28 120.1(4) . . ?
C29 C28 C27 119.9(3) . . ?
C28 C29 C30 119.7(3) . . ?
C28 C29 C32 117.4(3) . . ?
C30 C29 C32 122.7(3) . . ?
C31 C30 C29 119.8(3) . . ?
C26 C31 C30 119.9(3) . . ?
N2 C32 C33 121.3(3) . . ?
N2 C32 C29 117.8(3) . . ?
C33 C32 C29 120.7(3) . . ?
C34 C33 C38 116.9(3) . . ?
C34 C33 C32 127.0(3) . . ?
C38 C33 C32 116.1(3) . . ?
F1 C34 C35 117.2(3) . . ?
F1 C34 C33 119.5(3) . . ?
C35 C34 C33 123.3(3) . . ?
C34 C35 C36 118.9(3) . . ?
C37 C36 C35 120.7(3) . . ?
C36 C37 C38 120.5(3) . . ?
N3 C38 C33 121.7(3) . . ?
N3 C38 C37 118.6(3) . . ?
C33 C38 C37 119.8(3) . . ?
N3 C39 N2 125.6(3) . . ?
N3 C39 C40 117.7(3) . . ?
N2 C39 C40 116.8(3) . . ?
C41 C40 C45 119.0(3) . . ?
C41 C40 C39 120.7(3) . . ?
C45 C40 C39 120.4(3) . . ?
C42 C41 C40 120.6(3) . . ?
C43 C42 C41 119.8(3) . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 N4 120.2(3) . . ?
C44 C43 N4 119.8(3) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C40 120.5(3) . . ?
C47 C46 C51 119.6(3) . . ?
C47 C46 N4 119.9(3) . . ?
C51 C46 N4 120.6(3) . . ?
C48 C47 C46 120.6(3) . . ?
C49 C48 C47 120.3(3) . . ?
C48 C49 C50 119.2(3) . . ?
C49 C50 C51 121.9(3) . . ?
C50 C51 C46 118.5(3) . . ?
C50 C51 C52 119.4(3) . . ?
C46 C51 C52 121.9(3) . . ?
C51 C52 C59 112.3(3) . . ?
C51 C52 C53 111.4(3) . . ?
C59 C52 C53 112.4(3) . . ?
C51 C52 C70 110.3(3) . . ?
C59 C52 C70 100.2(3) . . ?
C53 C52 C70 109.7(3) . . ?
C58 C53 C54 118.4(3) . . ?
C58 C53 C52 122.0(3) . . ?
C54 C53 C52 119.5(3) . . ?
C55 C54 C53 122.3(3) . . ?
C54 C55 C56 118.8(3) . . ?
C57 C56 C55 120.3(3) . . ?
C56 C57 C58 121.0(3) . . ?
C53 C58 C57 119.2(3) . . ?
C53 C58 N4 120.4(3) . . ?
C57 C58 N4 120.4(3) . . ?
C60 C59 C64 119.8(3) . . ?
C60 C59 C52 128.9(3) . . ?
C64 C59 C52 111.4(3) . . ?
C61 C60 C59 119.1(3) . . ?
C60 C61 C62 120.9(4) . . ?
C63 C62 C61 119.8(4) . . ?
C62 C63 C64 119.6(4) . . ?
C63 C64 C59 120.8(4) . . ?
C63 C64 C65 130.7(3) . . ?
C59 C64 C65 108.5(3) . . ?
C70 C65 C66 120.0(4) . . ?
C70 C65 C64 108.3(3) . . ?
C66 C65 C64 131.7(4) . . ?
C65 C66 C67 118.5(4) . . ?
C68 C67 C66 121.2(3) . . ?
C67 C68 C69 120.8(4) . . ?
C70 C69 C68 118.2(4) . . ?
C65 C70 C69 121.4(3) . . ?
C65 C70 C52 111.6(3) . . ?
C69 C70 C52 127.0(3) . . ?
Cl2 C71 Cl1 113.0(4) . . ?
Cl3 C72 Cl4 93.5(9) . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_ic21865_sq
_database_code_depnum_ccdc_archive 'CCDC 2363089'
loop_
_audit_author_name
_audit_author_address
'FuEn Szu'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        4Ac5FQN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.50 H42 F N4 O0.50'
_chemical_formula_weight         743.89

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   15.4645(14)
_cell_length_b                   16.2013(13)
_cell_length_c                   17.8827(16)
_cell_angle_alpha                73.591(5)
_cell_angle_beta                 80.952(5)
_cell_angle_gamma                75.991(5)
_cell_volume                     4151.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9858
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      77.55

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.578
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6768
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87824
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_av_R_equivalents  0.1560
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             15016
_reflns_number_gt                7916
_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       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²] 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         15016
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2693
_refine_ls_wR_factor_gt          0.2344
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_restrained_S_all      1.314
_refine_ls_shift/su_max          0.009
_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
F1 F 0.56654(17) 1.52475(17) 0.22849(16) 0.0507(7) Uani 1 1 d . . . . .
N1 N 0.5117(2) 1.6080(2) 0.4718(2) 0.0404(10) Uani 1 1 d . . . . .
N2 N 0.6501(2) 1.5090(2) 0.4486(2) 0.0389(9) Uani 1 1 d . . . . .
N3 N 0.8430(2) 1.2195(2) 0.2652(2) 0.0402(10) Uani 1 1 d . . . . .
N4 N 0.7468(3) 1.6448(3) 0.7233(2) 0.0437(10) Uani 1 1 d . . . . .
C1 C 0.5105(3) 1.5597(3) 0.2834(3) 0.0439(12) Uani 1 1 d . . . . .
C2 C 0.4265(3) 1.6049(3) 0.2635(3) 0.0482(13) Uani 1 1 d . . . . .
H2 H 0.407634 1.608260 0.214454 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3690(3) 1.6461(3) 0.3178(3) 0.0487(14) Uani 1 1 d . . . . .
H3 H 0.309567 1.674726 0.306245 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3964(3) 1.6457(3) 0.3856(3) 0.0457(13) Uani 1 1 d . . . . .
H4 H 0.357101 1.675599 0.420485 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4843(3) 1.6005(3) 0.4053(3) 0.0400(12) Uani 1 1 d . . . . .
C6 C 0.5407(3) 1.5515(3) 0.3552(3) 0.0380(11) Uani 1 1 d . . . . .
C7 C 0.6229(3) 1.4984(3) 0.3871(3) 0.0364(11) Uani 1 1 d . . . . .
C8 C 0.6791(3) 1.4245(3) 0.3554(3) 0.0393(11) Uani 1 1 d . . . . .
C9 C 0.6413(3) 1.3708(3) 0.3294(3) 0.0404(12) Uani 1 1 d . . . . .
H9 H 0.578089 1.380742 0.330443 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6959(3) 1.3009(3) 0.3013(3) 0.0433(12) Uani 1 1 d . . . . .
H10 H 0.670209 1.263311 0.283242 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7873(3) 1.2880(3) 0.3003(3) 0.0368(11) Uani 1 1 d . . . . .
C12 C 0.8258(3) 1.3390(3) 0.3284(3) 0.0402(11) Uani 1 1 d . . . . .
H12 H 0.889032 1.327658 0.328407 0.048 Uiso 1 1 calc R U . . .
C13 C 0.7716(3) 1.4083(3) 0.3575(3) 0.0396(11) Uani 1 1 d . . . . .
H13 H 0.797536 1.443582 0.378202 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8674(3) 1.2424(3) 0.1852(3) 0.0385(11) Uani 1 1 d . . . . .
C15 C 0.8435(3) 1.3295(3) 0.1397(3) 0.0435(12) Uani 1 1 d . . . . .
H15 H 0.810142 1.373348 0.164819 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8665(3) 1.3531(3) 0.0615(3) 0.0456(12) Uani 1 1 d . . . . .
H16 H 0.848520 1.412382 0.032620 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9167(3) 1.2898(3) 0.0230(3) 0.0489(13) Uani 1 1 d . . . . .
H17 H 0.933584 1.305206 -0.031709 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9406(3) 1.2047(3) 0.0676(3) 0.0468(13) Uani 1 1 d . . . . .
H18 H 0.974333 1.161724 0.041637 0.056 Uiso 1 1 calc R U . . .
C19 C 0.9190(3) 1.1779(3) 0.1464(3) 0.0390(11) Uani 1 1 d . . . . .
C20 C 0.9411(3) 1.0816(3) 0.1917(3) 0.0386(11) Uani 1 1 d . . . . .
C21 C 0.9283(3) 1.0696(3) 0.2798(3) 0.0395(11) Uani 1 1 d . . . . .
C22 C 0.9602(3) 0.9891(3) 0.3320(3) 0.0464(13) Uani 1 1 d . . . . .
H22 H 0.995804 0.942841 0.310904 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9430(3) 0.9731(3) 0.4119(3) 0.0470(13) Uani 1 1 d . . . . .
H23 H 0.967215 0.917462 0.444637 0.056 Uiso 1 1 calc R U . . .
C24 C 0.8897(3) 1.0393(3) 0.4444(3) 0.0458(12) Uani 1 1 d . . . . .
H24 H 0.875804 1.028960 0.499495 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8574(3) 1.1203(3) 0.3954(3) 0.0400(12) Uani 1 1 d . . . . .
H25 H 0.821556 1.165741 0.417428 0.048 Uiso 1 1 calc R U . . .
C26 C 0.8761(3) 1.1370(3) 0.3138(3) 0.0358(11) Uani 1 1 d . . . . .
C27 C 0.8789(3) 1.0329(3) 0.1702(3) 0.0489(13) Uani 1 1 d . . . . .
H27A H 0.816455 1.059355 0.183942 0.073 Uiso 1 1 calc R U . . .
H27B H 0.891901 0.970836 0.199016 0.073 Uiso 1 1 calc R U . . .
H27C H 0.888499 1.037530 0.113774 0.073 Uiso 1 1 calc R U . . .
C28 C 1.0400(3) 1.0411(3) 0.1662(3) 0.0473(13) Uani 1 1 d . . . . .
H28A H 1.047059 1.046658 0.109656 0.071 Uiso 1 1 calc R U . . .
H28B H 1.054546 0.978794 0.194172 0.071 Uiso 1 1 calc R U . . .
H28C H 1.080327 1.072493 0.178714 0.071 Uiso 1 1 calc R U . . .
C29 C 0.5949(3) 1.5669(3) 0.4873(3) 0.0397(11) Uani 1 1 d . . . . .
C30 C 0.6329(3) 1.5823(3) 0.5514(3) 0.0389(11) Uani 1 1 d . . . . .
C31 C 0.5858(3) 1.6497(3) 0.5878(3) 0.0418(12) Uani 1 1 d . . . . .
H31 H 0.528477 1.682046 0.572887 0.050 Uiso 1 1 calc R U . . .
C32 C 0.6230(3) 1.6682(3) 0.6444(3) 0.0456(12) Uani 1 1 d . . . . .
H32 H 0.591374 1.714199 0.667744 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7055(3) 1.6211(3) 0.6680(3) 0.0413(11) Uani 1 1 d . . . . .
C34 C 0.7517(3) 1.5528(3) 0.6336(3) 0.0426(12) Uani 1 1 d . . . . .
H34 H 0.808248 1.519503 0.649819 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7153(3) 1.5341(3) 0.5769(3) 0.0397(11) Uani 1 1 d . . . . .
H35 H 0.746899 1.487450 0.554435 0.048 Uiso 1 1 calc R U . . .
C36 C 0.7267(3) 1.6103(3) 0.8039(3) 0.0443(12) Uani 1 1 d . . . . .
C37 C 0.6695(4) 1.5507(3) 0.8299(3) 0.0514(13) Uani 1 1 d . . . . .
H37 H 0.644867 1.533093 0.792945 0.062 Uiso 1 1 calc R U . . .
C38 C 0.6487(4) 1.5175(4) 0.9088(3) 0.0620(15) Uani 1 1 d . . . . .
H38 H 0.610305 1.476634 0.925902 0.074 Uiso 1 1 calc R U . . .
C39 C 0.6831(4) 1.5430(4) 0.9627(3) 0.0644(16) Uani 1 1 d . . . . .
H39 H 0.668330 1.520224 1.017087 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7389(4) 1.6015(4) 0.9378(3) 0.0537(14) Uani 1 1 d . . . . .
H40 H 0.762055 1.618651 0.975905 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7631(3) 1.6372(3) 0.8581(3) 0.0478(13) Uani 1 1 d . . . . .
C42 C 0.8231(3) 1.7028(3) 0.8331(3) 0.0423(12) Uani 1 1 d . . . . .
C43 C 0.8502(3) 1.7250(3) 0.7452(3) 0.0386(11) Uani 1 1 d . . . . .
C44 C 0.9139(3) 1.7747(3) 0.7139(3) 0.0455(13) Uani 1 1 d . . . . .
H44 H 0.943712 1.791004 0.748308 0.055 Uiso 1 1 calc R U . . .
C45 C 0.9365(3) 1.8021(3) 0.6331(3) 0.0432(12) Uani 1 1 d . . . . .
H45 H 0.980383 1.836980 0.612886 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8933(3) 1.7771(3) 0.5830(3) 0.0403(12) Uani 1 1 d . . . . .
H46 H 0.907207 1.795389 0.527984 0.048 Uiso 1 1 calc R U . . .
C47 C 0.8311(3) 1.7263(3) 0.6127(3) 0.0400(12) Uani 1 1 d . . . . .
H47 H 0.801935 1.709859 0.577942 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8094(3) 1.6980(3) 0.6937(3) 0.0379(11) Uani 1 1 d . . . . .
C49 C 0.9094(4) 1.6666(4) 0.8772(3) 0.0602(16) Uani 1 1 d . . . . .
H49A H 0.892606 1.654185 0.933778 0.090 Uiso 1 1 calc R U . . .
H49B H 0.946975 1.710568 0.861931 0.090 Uiso 1 1 calc R U . . .
H49C H 0.942682 1.612397 0.863442 0.090 Uiso 1 1 calc R U . . .
C50 C 0.7727(4) 1.7896(3) 0.8541(3) 0.0583(15) Uani 1 1 d . . . . .
H50A H 0.716503 1.811161 0.829263 0.088 Uiso 1 1 calc R U . . .
H50B H 0.810033 1.833672 0.835144 0.088 Uiso 1 1 calc R U . . .
H50C H 0.759641 1.778733 0.911007 0.088 Uiso 1 1 calc R U . . .
F2 F 0.50173(18) 0.9666(2) 0.76350(17) 0.0583(8) Uani 1 1 d . . . . .
N5 N 0.5078(2) 0.8819(2) 0.5261(2) 0.0387(9) Uani 1 1 d . . . . .
N6 N 0.6416(2) 0.9140(2) 0.5525(2) 0.0373(9) Uani 1 1 d . . . . .
N7 N 0.7864(2) 1.1367(2) 0.7306(2) 0.0369(9) Uani 1 1 d . . . . .
N8 N 0.7933(2) 0.7105(2) 0.2830(2) 0.0391(9) Uani 1 1 d . . . . .
C51 C 0.4591(3) 0.9538(3) 0.7088(3) 0.0433(12) Uani 1 1 d . . . . .
C52 C 0.3700(3) 0.9550(3) 0.7245(3) 0.0492(13) Uani 1 1 d . . . . .
H52 H 0.338428 0.968682 0.770959 0.059 Uiso 1 1 calc R U . . .
C53 C 0.3258(3) 0.9358(3) 0.6715(3) 0.0466(13) Uani 1 1 d . . . . .
H53 H 0.263067 0.938838 0.681018 0.056 Uiso 1 1 calc R U . . .
C54 C 0.3714(3) 0.9125(3) 0.6055(3) 0.0439(12) Uani 1 1 d . . . . .
H54 H 0.340661 0.897861 0.570569 0.053 Uiso 1 1 calc R U . . .
C55 C 0.4635(3) 0.9104(3) 0.5901(3) 0.0387(11) Uani 1 1 d . . . . .
C56 C 0.5088(3) 0.9370(3) 0.6391(3) 0.0397(11) Uani 1 1 d . . . . .
C57 C 0.5990(3) 0.9457(3) 0.6121(3) 0.0362(11) Uani 1 1 d . . . . .
C58 C 0.6474(3) 0.9938(3) 0.6439(3) 0.0371(11) Uani 1 1 d . . . . .
C59 C 0.6054(3) 1.0738(3) 0.6601(3) 0.0467(13) Uani 1 1 d . . . . .
H59 H 0.543970 1.096614 0.651991 0.056 Uiso 1 1 calc R U . . .
C60 C 0.6505(3) 1.1203(3) 0.6875(3) 0.0477(13) Uani 1 1 d . . . . .
H60 H 0.619993 1.174709 0.698362 0.057 Uiso 1 1 calc R U . . .
C61 C 0.7404(3) 1.0890(3) 0.6997(3) 0.0399(11) Uani 1 1 d . . . . .
C62 C 0.7842(3) 1.0097(3) 0.6815(3) 0.0415(12) Uani 1 1 d . . . . .
H62 H 0.846036 0.987951 0.688502 0.050 Uiso 1 1 calc R U . . .
C63 C 0.7392(3) 0.9630(3) 0.6537(3) 0.0409(12) Uani 1 1 d . . . . .
H63 H 0.770122 0.909692 0.641040 0.049 Uiso 1 1 calc R U . . .
C64 C 0.7674(3) 1.1348(3) 0.8113(3) 0.0405(12) Uani 1 1 d . . . . .
C65 C 0.7136(3) 1.0798(3) 0.8597(3) 0.0481(13) Uani 1 1 d . . . . .
H65 H 0.690490 1.042635 0.838748 0.058 Uiso 1 1 calc R U . . .
C66 C 0.6933(4) 1.0788(4) 0.9386(3) 0.0598(15) Uani 1 1 d . . . . .
H66 H 0.655740 1.041766 0.971309 0.072 Uiso 1 1 calc R U . . .
C67 C 0.7281(4) 1.1320(4) 0.9687(3) 0.0626(16) Uani 1 1 d . . . . .
H67 H 0.713884 1.132002 1.022375 0.075 Uiso 1 1 calc R U . . .
C68 C 0.7829(4) 1.1847(4) 0.9219(3) 0.0525(13) Uani 1 1 d . . . . .
H68 H 0.806955 1.219814 0.944293 0.063 Uiso 1 1 calc R U . . .
C69 C 0.8049(3) 1.1887(3) 0.8418(3) 0.0432(12) Uani 1 1 d . . . . .
C70 C 0.8687(3) 1.2449(3) 0.7943(3) 0.0415(12) Uani 1 1 d . . . . .
C71 C 0.8785(3) 1.2460(3) 0.7078(3) 0.0401(12) Uani 1 1 d . . . . .
C72 C 0.9317(3) 1.2983(3) 0.6539(3) 0.0455(12) Uani 1 1 d . . . . .
H72 H 0.962084 1.331852 0.672483 0.055 Uiso 1 1 calc R U . . .
C73 C 0.9420(3) 1.3033(3) 0.5749(3) 0.0515(13) Uani 1 1 d . . . . .
H73 H 0.978934 1.339299 0.539918 0.062 Uiso 1 1 calc R U . . .
C74 C 0.8976(3) 1.2550(3) 0.5477(3) 0.0464(12) Uani 1 1 d . . . . .
H74 H 0.902891 1.258743 0.493201 0.056 Uiso 1 1 calc R U . . .
C75 C 0.8460(3) 1.2015(3) 0.5987(3) 0.0425(12) Uani 1 1 d . . . . .
H75 H 0.815744 1.168775 0.578988 0.051 Uiso 1 1 calc R U . . .
C76 C 0.8369(3) 1.1943(3) 0.6791(3) 0.0377(11) Uani 1 1 d . . . . .
C77 C 0.8345(3) 1.3411(3) 0.8019(3) 0.0500(14) Uani 1 1 d . . . . .
H77A H 0.778027 1.366595 0.777847 0.075 Uiso 1 1 calc R U . . .
H77B H 0.879136 1.376180 0.775166 0.075 Uiso 1 1 calc R U . . .
H77C H 0.824746 1.341120 0.857354 0.075 Uiso 1 1 calc R U . . .
C78 C 0.9619(3) 1.2088(3) 0.8266(3) 0.0541(15) Uani 1 1 d . . . . .
H78A H 0.956056 1.208501 0.882005 0.081 Uiso 1 1 calc R U . . .
H78B H 1.003271 1.246494 0.797035 0.081 Uiso 1 1 calc R U . . .
H78C H 0.985200 1.148783 0.820975 0.081 Uiso 1 1 calc R U . . .
C79 C 0.5957(3) 0.8806(3) 0.5143(3) 0.0387(11) Uani 1 1 d . . . . .
C80 C 0.6462(3) 0.8389(3) 0.4516(3) 0.0376(11) Uani 1 1 d . . . . .
C81 C 0.7355(3) 0.8468(3) 0.4275(3) 0.0421(12) Uani 1 1 d . . . . .
H81 H 0.762363 0.880675 0.449004 0.051 Uiso 1 1 calc R U . . .
C82 C 0.7841(3) 0.8044(3) 0.3715(3) 0.0415(12) Uani 1 1 d . . . . .
H82 H 0.845061 0.807688 0.355842 0.050 Uiso 1 1 calc R U . . .
C83 C 0.7436(3) 0.7575(3) 0.3390(3) 0.0370(11) Uani 1 1 d . . . . .
C84 C 0.6562(3) 0.7508(3) 0.3616(3) 0.0437(12) Uani 1 1 d . . . . .
H84 H 0.629209 0.717925 0.339029 0.052 Uiso 1 1 calc R U . . .
C85 C 0.6071(3) 0.7928(3) 0.4180(3) 0.0407(12) Uani 1 1 d . . . . .
H85 H 0.546135 0.789219 0.433100 0.049 Uiso 1 1 calc R U . . .
C86 C 0.8533(3) 0.6298(3) 0.3113(3) 0.0396(11) Uani 1 1 d . . . . .
C87 C 0.8661(3) 0.5979(3) 0.3902(3) 0.0425(12) Uani 1 1 d . . . . .
H87 H 0.833058 0.628991 0.426889 0.051 Uiso 1 1 calc R U . . .
C88 C 0.9281(3) 0.5195(3) 0.4154(3) 0.0487(13) Uani 1 1 d . . . . .
H88 H 0.936658 0.496546 0.469450 0.058 Uiso 1 1 calc R U . . .
C89 C 0.9765(3) 0.4758(3) 0.3616(3) 0.0477(13) Uani 1 1 d . . . . .
H89 H 1.021201 0.424589 0.378163 0.057 Uiso 1 1 calc R U . . .
C90 C 0.9608(3) 0.5057(3) 0.2843(3) 0.0478(13) Uani 1 1 d . . . . .
H90 H 0.994549 0.474084 0.248171 0.057 Uiso 1 1 calc R U . . .
C91 C 0.8964(3) 0.5813(3) 0.2569(3) 0.0482(13) Uani 1 1 d . . . . .
C92 C 0.8647(4) 0.6095(3) 0.1751(3) 0.0496(13) Uani 1 1 d . . . . .
C93 C 0.8449(3) 0.7096(3) 0.1484(3) 0.0422(12) Uani 1 1 d . . . . .
C94 C 0.8570(3) 0.7565(3) 0.0704(3) 0.0464(13) Uani 1 1 d . . . . .
H94 H 0.886052 0.725570 0.032409 0.056 Uiso 1 1 calc R U . . .
C95 C 0.8277(3) 0.8476(3) 0.0468(3) 0.0479(13) Uani 1 1 d . . . . .
H95 H 0.837822 0.878484 -0.006421 0.057 Uiso 1 1 calc R U . . .
C96 C 0.7841(3) 0.8918(3) 0.1016(3) 0.0478(13) Uani 1 1 d . . . . .
H96 H 0.761842 0.953561 0.085972 0.057 Uiso 1 1 calc R U . . .
C97 C 0.7725(3) 0.8473(3) 0.1790(3) 0.0437(12) Uani 1 1 d . . . . .
H97 H 0.742804 0.878914 0.216326 0.052 Uiso 1 1 calc R U . . .
C98 C 0.8037(3) 0.7560(3) 0.2038(3) 0.0415(12) Uani 1 1 d . . . . .
C99 C 0.7743(4) 0.5810(4) 0.1812(3) 0.0585(15) Uani 1 1 d . . . . .
H99A H 0.783161 0.516899 0.201115 0.088 Uiso 1 1 calc R U . . .
H99B H 0.752282 0.598831 0.129332 0.088 Uiso 1 1 calc R U . . .
H99C H 0.730373 0.609186 0.217113 0.088 Uiso 1 1 calc R U . . .
C100 C 0.9297(4) 0.5654(4) 0.1180(3) 0.0701(18) Uani 1 1 d . . . . .
H10A H 0.988450 0.579710 0.114793 0.105 Uiso 1 1 calc R U . . .
H10B H 0.907438 0.586526 0.066119 0.105 Uiso 1 1 calc R U . . .
H10C H 0.935220 0.501507 0.136231 0.105 Uiso 1 1 calc R U . . .
O1 O 0.4697(3) 0.7376(3) 0.7734(3) 0.0820(13) Uani 1 1 d . . . . .
C101 C 0.4627(5) 0.7173(5) 0.8462(5) 0.079(2) Uani 1 1 d . . . . .
C102 C 0.5078(5) 0.7555(5) 0.8892(5) 0.104(3) Uani 1 1 d . . . . .
H10D H 0.568556 0.720305 0.896523 0.157 Uiso 1 1 calc R U . . .
H10E H 0.474408 0.755973 0.940485 0.157 Uiso 1 1 calc R U . . .
H10F H 0.511004 0.815821 0.859790 0.157 Uiso 1 1 calc R U . . .
C103 C 0.4065(6) 0.6533(7) 0.8906(5) 0.144(4) Uani 1 1 d . . . . .
H10G H 0.356335 0.682661 0.921160 0.216 Uiso 1 1 calc R U . . .
H10H H 0.442775 0.604221 0.926060 0.216 Uiso 1 1 calc R U . . .
H10I H 0.383320 0.631019 0.853930 0.216 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
F1 C1 1.358(5) . ?
N1 C29 1.330(5) . ?
N1 C5 1.368(6) . ?
N2 C7 1.306(5) . ?
N2 C29 1.370(5) . ?
N3 C14 1.387(6) . ?
N3 C26 1.400(6) . ?
N3 C11 1.459(5) . ?
N4 C48 1.395(6) . ?
N4 C36 1.404(6) . ?
N4 C33 1.438(6) . ?
C1 C2 1.375(6) . ?
C1 C6 1.395(6) . ?
C2 C3 1.409(7) . ?
C3 C4 1.344(6) . ?
C4 C5 1.425(6) . ?
C5 C6 1.421(6) . ?
C6 C7 1.449(6) . ?
C7 C8 1.494(6) . ?
C8 C9 1.370(6) . ?
C8 C13 1.395(6) . ?
C9 C10 1.404(6) . ?
C10 C11 1.375(6) . ?
C11 C12 1.363(6) . ?
C12 C13 1.403(6) . ?
C14 C15 1.407(6) . ?
C14 C19 1.430(6) . ?
C15 C16 1.356(7) . ?
C16 C17 1.403(6) . ?
C17 C18 1.378(7) . ?
C18 C19 1.365(7) . ?
C19 C20 1.524(6) . ?
C20 C21 1.519(7) . ?
C20 C27 1.532(7) . ?
C20 C28 1.562(6) . ?
C21 C22 1.401(7) . ?
C21 C26 1.417(6) . ?
C22 C23 1.371(7) . ?
C23 C24 1.394(7) . ?
C24 C25 1.382(7) . ?
C25 C26 1.402(6) . ?
C29 C30 1.471(6) . ?
C30 C35 1.394(6) . ?
C30 C31 1.419(6) . ?
C31 C32 1.373(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.406(6) . ?
C34 C35 1.368(6) . ?
C36 C37 1.401(7) . ?
C36 C41 1.406(7) . ?
C37 C38 1.376(8) . ?
C38 C39 1.370(8) . ?
C39 C40 1.370(8) . ?
C40 C41 1.406(7) . ?
C41 C42 1.507(7) . ?
C42 C43 1.524(7) . ?
C42 C50 1.549(6) . ?
C42 C49 1.560(6) . ?
C43 C44 1.373(7) . ?
C43 C48 1.408(6) . ?
C44 C45 1.401(7) . ?
C45 C46 1.391(6) . ?
C46 C47 1.363(7) . ?
C47 C48 1.402(7) . ?
F2 C51 1.349(5) . ?
N5 C79 1.339(6) . ?
N5 C55 1.375(6) . ?
N6 C57 1.325(5) . ?
N6 C79 1.346(5) . ?
N7 C76 1.403(6) . ?
N7 C64 1.420(6) . ?
N7 C61 1.428(6) . ?
N8 C98 1.403(6) . ?
N8 C86 1.418(5) . ?
N8 C83 1.442(5) . ?
C51 C52 1.358(7) . ?
C51 C56 1.416(6) . ?
C52 C53 1.392(7) . ?
C53 C54 1.377(7) . ?
C54 C55 1.401(6) . ?
C55 C56 1.413(6) . ?
C56 C57 1.431(6) . ?
C57 C58 1.469(6) . ?
C58 C59 1.389(6) . ?
C58 C63 1.409(6) . ?
C59 C60 1.366(6) . ?
C60 C61 1.390(6) . ?
C61 C62 1.401(6) . ?
C62 C63 1.371(6) . ?
C64 C65 1.390(7) . ?
C64 C69 1.416(7) . ?
C65 C66 1.393(7) . ?
C66 C67 1.379(8) . ?
C67 C68 1.369(8) . ?
C68 C69 1.406(7) . ?
C69 C70 1.504(7) . ?
C70 C71 1.525(7) . ?
C70 C78 1.554(6) . ?
C70 C77 1.557(6) . ?
C71 C72 1.396(7) . ?
C71 C76 1.411(6) . ?
C72 C73 1.377(7) . ?
C73 C74 1.379(7) . ?
C74 C75 1.371(7) . ?
C75 C76 1.396(6) . ?
C79 C80 1.489(6) . ?
C80 C85 1.369(6) . ?
C80 C81 1.406(6) . ?
C81 C82 1.393(6) . ?
C82 C83 1.379(6) . ?
C83 C84 1.370(7) . ?
C84 C85 1.398(6) . ?
C86 C87 1.388(6) . ?
C86 C91 1.408(6) . ?
C87 C88 1.399(6) . ?
C88 C89 1.374(7) . ?
C89 C90 1.370(7) . ?
C90 C91 1.398(6) . ?
C91 C92 1.527(7) . ?
C92 C100 1.518(7) . ?
C92 C93 1.523(7) . ?
C92 C99 1.554(8) . ?
C93 C94 1.394(7) . ?
C93 C98 1.395(6) . ?
C94 C95 1.395(7) . ?
C95 C96 1.373(7) . ?
C96 C97 1.374(7) . ?
C97 C98 1.403(6) . ?
O1 C101 1.242(7) . ?
C101 C102 1.452(10) . ?
C101 C103 1.489(11) . ?

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
C29 N1 C5 116.4(4) . . ?
C7 N2 C29 118.2(3) . . ?
C14 N3 C26 122.9(3) . . ?
C14 N3 C11 117.6(4) . . ?
C26 N3 C11 119.2(4) . . ?
C48 N4 C36 122.8(4) . . ?
C48 N4 C33 117.6(4) . . ?
C36 N4 C33 119.5(4) . . ?
F1 C1 C2 117.2(4) . . ?
F1 C1 C6 119.7(4) . . ?
C2 C1 C6 123.1(4) . . ?
C1 C2 C3 118.2(4) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 C5 120.2(4) . . ?
N1 C5 C6 122.5(4) . . ?
N1 C5 C4 118.0(4) . . ?
C6 C5 C4 119.5(4) . . ?
C1 C6 C5 117.0(4) . . ?
C1 C6 C7 128.8(4) . . ?
C5 C6 C7 114.1(4) . . ?
N2 C7 C6 121.8(4) . . ?
N2 C7 C8 115.4(3) . . ?
C6 C7 C8 122.7(4) . . ?
C9 C8 C13 120.5(4) . . ?
C9 C8 C7 121.5(4) . . ?
C13 C8 C7 117.9(4) . . ?
C8 C9 C10 120.1(4) . . ?
C11 C10 C9 118.8(4) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 N3 120.2(4) . . ?
C10 C11 N3 117.9(4) . . ?
C11 C12 C13 119.7(4) . . ?
C8 C13 C12 119.0(4) . . ?
N3 C14 C15 121.6(4) . . ?
N3 C14 C19 120.6(4) . . ?
C15 C14 C19 117.8(4) . . ?
C16 C15 C14 122.4(4) . . ?
C15 C16 C17 120.0(5) . . ?
C18 C17 C16 117.6(5) . . ?
C19 C18 C17 124.5(4) . . ?
C18 C19 C14 117.7(4) . . ?
C18 C19 C20 122.2(4) . . ?
C14 C19 C20 119.9(4) . . ?
C21 C20 C19 112.6(4) . . ?
C21 C20 C27 108.4(4) . . ?
C19 C20 C27 108.3(4) . . ?
C21 C20 C28 109.9(4) . . ?
C19 C20 C28 108.7(4) . . ?
C27 C20 C28 108.7(3) . . ?
C22 C21 C26 116.2(4) . . ?
C22 C21 C20 122.0(4) . . ?
C26 C21 C20 121.5(4) . . ?
C23 C22 C21 123.9(4) . . ?
C22 C23 C24 119.3(4) . . ?
C25 C24 C23 119.1(5) . . ?
C24 C25 C26 121.6(4) . . ?
N3 C26 C25 120.7(4) . . ?
N3 C26 C21 119.3(4) . . ?
C25 C26 C21 120.0(4) . . ?
N1 C29 N2 125.4(4) . . ?
N1 C29 C30 119.1(4) . . ?
N2 C29 C30 115.5(4) . . ?
C35 C30 C31 118.1(4) . . ?
C35 C30 C29 122.3(4) . . ?
C31 C30 C29 119.6(4) . . ?
C32 C31 C30 120.2(4) . . ?
C31 C32 C33 121.0(4) . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 N4 120.7(4) . . ?
C34 C33 N4 119.9(4) . . ?
C35 C34 C33 120.1(4) . . ?
C34 C35 C30 121.3(4) . . ?
C37 C36 N4 120.2(4) . . ?
C37 C36 C41 120.3(5) . . ?
N4 C36 C41 119.6(5) . . ?
C38 C37 C36 120.4(5) . . ?
C39 C38 C37 120.3(6) . . ?
C38 C39 C40 119.7(6) . . ?
C39 C40 C41 122.6(5) . . ?
C36 C41 C40 116.7(5) . . ?
C36 C41 C42 122.3(5) . . ?
C40 C41 C42 121.0(5) . . ?
C41 C42 C43 112.7(4) . . ?
C41 C42 C50 109.1(4) . . ?
C43 C42 C50 107.3(4) . . ?
C41 C42 C49 110.0(4) . . ?
C43 C42 C49 108.9(4) . . ?
C50 C42 C49 108.6(4) . . ?
C44 C43 C48 118.2(5) . . ?
C44 C43 C42 120.3(4) . . ?
C48 C43 C42 121.5(4) . . ?
C43 C44 C45 122.5(4) . . ?
C46 C45 C44 118.4(5) . . ?
C47 C46 C45 120.2(5) . . ?
C46 C47 C48 121.2(4) . . ?
N4 C48 C47 120.6(4) . . ?
N4 C48 C43 120.0(4) . . ?
C47 C48 C43 119.4(5) . . ?
C79 N5 C55 115.6(4) . . ?
C57 N6 C79 118.5(4) . . ?
C76 N7 C64 121.9(4) . . ?
C76 N7 C61 119.4(4) . . ?
C64 N7 C61 117.9(4) . . ?
C98 N8 C86 119.5(4) . . ?
C98 N8 C83 119.2(3) . . ?
C86 N8 C83 118.1(4) . . ?
F2 C51 C52 117.9(4) . . ?
F2 C51 C56 119.2(4) . . ?
C52 C51 C56 122.9(4) . . ?
C51 C52 C53 119.0(5) . . ?
C54 C53 C52 121.1(5) . . ?
C53 C54 C55 119.5(4) . . ?
N5 C55 C54 117.9(4) . . ?
N5 C55 C56 121.5(4) . . ?
C54 C55 C56 120.6(4) . . ?
C55 C56 C51 116.3(4) . . ?
C55 C56 C57 116.4(4) . . ?
C51 C56 C57 127.3(4) . . ?
N6 C57 C56 120.2(4) . . ?
N6 C57 C58 116.5(4) . . ?
C56 C57 C58 123.2(4) . . ?
C59 C58 C63 118.2(4) . . ?
C59 C58 C57 121.0(4) . . ?
C63 C58 C57 120.7(4) . . ?
C60 C59 C58 121.4(4) . . ?
C59 C60 C61 120.8(4) . . ?
C60 C61 C62 118.4(4) . . ?
C60 C61 N7 120.4(4) . . ?
C62 C61 N7 121.1(4) . . ?
C63 C62 C61 121.0(4) . . ?
C62 C63 C58 120.2(4) . . ?
C65 C64 C69 120.8(5) . . ?
C65 C64 N7 120.1(4) . . ?
C69 C64 N7 119.1(5) . . ?
C64 C65 C66 120.4(5) . . ?
C67 C66 C65 119.5(6) . . ?
C68 C67 C66 120.4(6) . . ?
C67 C68 C69 122.4(5) . . ?
C68 C69 C64 116.5(5) . . ?
C68 C69 C70 119.8(4) . . ?
C64 C69 C70 123.6(4) . . ?
C69 C70 C71 111.8(4) . . ?
C69 C70 C78 109.1(4) . . ?
C71 C70 C78 109.1(4) . . ?
C69 C70 C77 109.8(4) . . ?
C71 C70 C77 108.6(4) . . ?
C78 C70 C77 108.4(4) . . ?
C72 C71 C76 117.4(4) . . ?
C72 C71 C70 120.1(4) . . ?
C76 C71 C70 122.6(5) . . ?
C73 C72 C71 122.8(5) . . ?
C72 C73 C74 118.8(5) . . ?
C75 C74 C73 120.3(5) . . ?
C74 C75 C76 121.4(5) . . ?
C75 C76 N7 120.4(4) . . ?
C75 C76 C71 119.2(5) . . ?
N7 C76 C71 120.4(4) . . ?
N5 C79 N6 126.4(4) . . ?
N5 C79 C80 115.8(4) . . ?
N6 C79 C80 117.8(4) . . ?
C85 C80 C81 119.9(4) . . ?
C85 C80 C79 121.0(4) . . ?
C81 C80 C79 119.2(4) . . ?
C82 C81 C80 119.2(4) . . ?
C83 C82 C81 119.9(4) . . ?
C84 C83 C82 121.1(4) . . ?
C84 C83 N8 117.9(4) . . ?
C82 C83 N8 121.0(4) . . ?
C83 C84 C85 119.4(4) . . ?
C80 C85 C84 120.5(4) . . ?
C87 C86 C91 121.0(4) . . ?
C87 C86 N8 121.3(4) . . ?
C91 C86 N8 117.6(4) . . ?
C86 C87 C88 119.6(4) . . ?
C89 C88 C87 119.6(5) . . ?
C90 C89 C88 120.5(4) . . ?
C89 C90 C91 121.9(5) . . ?
C90 C91 C86 116.9(4) . . ?
C90 C91 C92 124.3(4) . . ?
C86 C91 C92 118.5(4) . . ?
C100 C92 C93 113.7(5) . . ?
C100 C92 C91 112.4(4) . . ?
C93 C92 C91 108.5(4) . . ?
C100 C92 C99 107.4(5) . . ?
C93 C92 C99 106.6(4) . . ?
C91 C92 C99 108.0(4) . . ?
C94 C93 C98 118.5(4) . . ?
C94 C93 C92 123.4(4) . . ?
C98 C93 C92 117.7(5) . . ?
C93 C94 C95 121.8(4) . . ?
C96 C95 C94 119.0(5) . . ?
C95 C96 C97 120.3(5) . . ?
C96 C97 C98 121.2(4) . . ?
C93 C98 N8 119.5(4) . . ?
C93 C98 C97 119.1(5) . . ?
N8 C98 C97 121.4(4) . . ?
O1 C101 C102 121.3(8) . . ?
O1 C101 C103 119.8(7) . . ?
C102 C101 C103 118.9(8) . . ?

_refine_diff_density_max         0.430
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.083




