# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2194212'
loop_
_audit_author_name
_audit_author_address
'Satoru Karasawa'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-08-02 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_1_sq                
;
PROBLEM: High wR2 Value (i.e. > 0.25) .. 0.39
RESPONSE: This is attibuted to the violetnly disordered 
anions and solvents. Although repeated crystallization and 
diffraction experiments were perfomed, this structure 
represents the best of all.
;
_vrf_PLAT340_1_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds .. 0.01582 Ang
RESPONSE: This is attibuted to the violetnly disordered 
anions and solvents. Although repeated crystallization and 
diffraction experiments were perfomed, this structure 
represents the best of all.
;
_vrf_PLAT430_1_sq                
;
PROBLEM: Short Inter D...A Contact 
O1..N7 2.62 Ang. x,y,z = 1_555
O2..N3 2.70 Ang. x,y,z = 1_555
RESPONSE: This suggests the supramolecular interaction 
between the chalcogen O atom and the pnictogen N atom.
;
_vrf_PLAT987_1_sq                
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN 
Refinement
RESPONSE: Although BASF/TWIN refinement was perfomed, 
the refinement was not improved. This is attibuted to 
the violetnly disordered anions and solvents.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Al Cl5 F12 N8 O6'
_chemical_formula_weight         1150.95

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'
Al Al 0.2130 0.2455 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.67650(10)
_cell_length_b                   21.5837(3)
_cell_length_c                   24.0601(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5544.37(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14983
_cell_measurement_theta_min      2.7270
_cell_measurement_theta_max      71.9190

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    3.335
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22241
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.750
_diffrn_reflns_theta_max         77.231
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             10123
_reflns_number_gt                8091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_max     0.791
_reflns_Friedel_fraction_full    0.893

_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_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.2000P)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_abs_structure_details 
;
 Flack x determined using 2785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.105(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10123
_refine_ls_number_parameters     671
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1270
_refine_ls_wR_factor_ref         0.3879
_refine_ls_wR_factor_gt          0.3682
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_restrained_S_all      1.679
_refine_ls_shift/su_max          0.001
_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 0.6518(14) 0.6410(5) 0.2810(4) 0.094(4) Uani 1 1 d . . . . .
C2 C 0.7648(12) 0.6726(5) 0.2736(7) 0.102(4) Uani 1 1 d . . . . .
H2 H 0.812696 0.685303 0.304853 0.123 Uiso 1 1 calc R U . . .
C3 C 0.8052(11) 0.6850(5) 0.2220(5) 0.085(3) Uani 1 1 d . . . . .
H3 H 0.884485 0.703918 0.216373 0.102 Uiso 1 1 calc R U . . .
C4 C 0.7295(8) 0.6698(4) 0.1765(5) 0.079(3) Uani 1 1 d . . . . .
C5 C 0.7636(8) 0.6842(4) 0.1228(5) 0.081(3) Uani 1 1 d . . . . .
C6 C 0.6838(9) 0.6695(5) 0.0797(4) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.706745 0.678273 0.042427 0.096 Uiso 1 1 calc R U . . .
C7 C 0.5662(9) 0.6408(4) 0.0917(4) 0.072(2) Uani 1 1 d . . . . .
C8 C 0.6109(9) 0.6414(4) 0.1827(4) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.8933(10) 0.7122(5) 0.1081(7) 0.095(3) Uani 1 1 d . . . . .
C10 C 0.4806(9) 0.6265(6) 0.0456(4) 0.079(2) Uani 1 1 d . . . . .
C11 C 0.4805(16) 0.5950(6) 0.3140(5) 0.102(4) Uani 1 1 d . . . . .
H11 H 0.422440 0.577956 0.339718 0.122 Uiso 1 1 calc R U . . .
C12 C 0.4687(13) 0.5947(5) 0.2555(4) 0.087(3) Uani 1 1 d . . . . .
C13 C 0.3688(11) 0.5675(4) 0.2233(4) 0.079(2) Uani 1 1 d . . . . .
C14 C 0.3940(12) 0.5203(5) 0.1841(4) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.476993 0.505099 0.179810 0.101 Uiso 1 1 calc R U . . .
C15 C 0.2957(11) 0.4956(4) 0.1511(4) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.311729 0.462969 0.125489 0.096 Uiso 1 1 calc R U . . .
C16 C 0.1800(11) 0.5189(4) 0.1565(4) 0.078(2) Uani 1 1 d . . . . .
C17 C 0.1504(10) 0.5636(4) 0.1961(4) 0.076(2) Uani 1 1 d . . . . .
H17 H 0.066605 0.577723 0.200145 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2424(10) 0.5868(4) 0.2288(3) 0.073(2) Uani 1 1 d . . . . .
H18 H 0.221708 0.616887 0.256159 0.088 Uiso 1 1 calc R U . . .
C19 C 0.0964(16) 0.5304(6) 0.0631(5) 0.112(4) Uani 1 1 d . . . . .
H19A H 0.029512 0.517758 0.037605 0.168 Uiso 1 1 calc R U . . .
H19B H 0.093932 0.575471 0.068044 0.168 Uiso 1 1 calc R U . . .
H19C H 0.177693 0.518354 0.047616 0.168 Uiso 1 1 calc R U . . .
C20 C 0.0704(18) 0.4289(6) 0.1097(6) 0.117(5) Uani 1 1 d . . . . .
H20A H 0.001182 0.419408 0.084385 0.175 Uiso 1 1 calc R U . . .
H20B H 0.149235 0.414121 0.093630 0.175 Uiso 1 1 calc R U . . .
H20C H 0.056076 0.408377 0.145482 0.175 Uiso 1 1 calc R U . . .
C21 C 0.5190(13) 0.7821(4) 0.2900(4) 0.089(3) Uani 1 1 d . . . . .
C22 C 0.3972(14) 0.7553(4) 0.2796(6) 0.104(4) Uani 1 1 d . . . . .
H22 H 0.352019 0.736493 0.309091 0.125 Uiso 1 1 calc R U . . .
C23 C 0.3475(11) 0.7570(4) 0.2282(5) 0.085(3) Uani 1 1 d . . . . .
H23 H 0.265900 0.740622 0.222329 0.102 Uiso 1 1 calc R U . . .
C24 C 0.4144(9) 0.7827(4) 0.1822(5) 0.078(2) Uani 1 1 d . . . . .
C25 C 0.3715(9) 0.7851(5) 0.1297(5) 0.083(3) Uani 1 1 d . . . . .
C26 C 0.4455(10) 0.8094(5) 0.0869(5) 0.084(2) Uani 1 1 d . . . . .
H26 H 0.416637 0.811431 0.049626 0.100 Uiso 1 1 calc R U . . .
C27 C 0.5643(9) 0.8306(4) 0.1023(4) 0.072(2) Uani 1 1 d . . . . .
C28 C 0.5361(8) 0.8091(3) 0.1921(4) 0.0660(18) Uani 1 1 d . . . . .
C29 C 0.2367(11) 0.7642(6) 0.1117(8) 0.105(4) Uani 1 1 d . . . . .
C30 C 0.6512(11) 0.8545(6) 0.0581(4) 0.090(3) Uani 1 1 d . . . . .
C31 C 0.6855(17) 0.8155(5) 0.3242(4) 0.102(4) Uani 1 1 d . . . . .
H31 H 0.747784 0.823982 0.351334 0.122 Uiso 1 1 calc R U . . .
C32 C 0.6976(13) 0.8335(4) 0.2697(4) 0.086(3) Uani 1 1 d . . . . .
C33 C 0.7920(11) 0.8704(4) 0.2423(4) 0.082(3) Uani 1 1 d . . . . .
C34 C 0.9189(11) 0.8537(5) 0.2483(4) 0.084(3) Uani 1 1 d . . . . .
H34 H 0.940986 0.818176 0.269465 0.101 Uiso 1 1 calc R U . . .
C35 C 1.0122(14) 0.8894(5) 0.2232(5) 0.095(3) Uani 1 1 d . . . . .
H35 H 1.098015 0.878886 0.227562 0.114 Uiso 1 1 calc R U . . .
C36 C 0.9777(14) 0.9400(5) 0.1921(5) 0.096(4) Uani 1 1 d . . . . .
C37 C 0.8597(14) 0.9573(4) 0.1864(5) 0.093(3) Uani 1 1 d . . . . .
H37 H 0.841412 0.993295 0.165202 0.112 Uiso 1 1 calc R U . . .
C38 C 0.7594(15) 0.9238(5) 0.2108(5) 0.094(3) Uani 1 1 d . . . . .
H38 H 0.674759 0.936456 0.206409 0.113 Uiso 1 1 calc R U . . .
C39 C 1.073(2) 0.9681(10) 0.1024(6) 0.155(9) Uani 1 1 d . . . . .
H39A H 1.064820 0.923894 0.093611 0.233 Uiso 1 1 calc R U . . .
H39B H 0.999750 0.990375 0.087811 0.233 Uiso 1 1 calc R U . . .
H39C H 1.149069 0.984519 0.085320 0.233 Uiso 1 1 calc R U . . .
C40 C 1.0908(16) 1.0401(6) 0.1803(7) 0.118(5) Uani 1 1 d . . . . .
H40A H 1.094456 1.041482 0.220933 0.177 Uiso 1 1 calc R U . . .
H40B H 1.167585 1.058019 0.164799 0.177 Uiso 1 1 calc R U . . .
H40C H 1.018265 1.063876 0.167290 0.177 Uiso 1 1 calc R U . . .
N1 N 0.5733(8) 0.6236(4) 0.2372(3) 0.0760(19) Uani 1 1 d . . . . .
N2 N 0.5341(7) 0.6285(4) 0.1417(3) 0.0742(18) Uani 1 1 d . . . . .
N3 N 0.5904(13) 0.6243(5) 0.3273(4) 0.101(3) Uani 1 1 d . . . . .
N4 N 0.0778(11) 0.4991(4) 0.1186(4) 0.095(3) Uani 1 1 d . . . . .
H4 H -0.003663 0.513440 0.134543 0.114 Uiso 1 1 calc R U . . .
N5 N 0.5839(8) 0.8103(3) 0.2469(3) 0.0701(17) Uani 1 1 d . . . . .
N6 N 0.6101(6) 0.8303(3) 0.1530(3) 0.0631(14) Uani 1 1 d . . . . .
N7 N 0.5817(13) 0.7859(5) 0.3359(3) 0.103(3) Uani 1 1 d . . . . .
N8 N 1.0790(13) 0.9761(5) 0.1620(5) 0.113(4) Uani 1 1 d . . . . .
H8 H 1.159312 0.955839 0.173354 0.136 Uiso 1 1 calc R U . . .
F1 F 0.9834(6) 0.6757(4) 0.1265(4) 0.114(2) Uani 1 1 d . . . . .
F2 F 0.9075(7) 0.7212(4) 0.0554(4) 0.118(2) Uani 1 1 d . . . . .
F3 F 0.9044(6) 0.7666(3) 0.1366(3) 0.1018(19) Uani 1 1 d . . . . .
F4 F 0.4489(15) 0.5673(7) 0.0452(4) 0.195(8) Uani 1 1 d . . . . .
F5 F 0.3745(10) 0.6517(12) 0.0521(5) 0.255(12) Uani 1 1 d . . . . .
F6 F 0.5183(8) 0.6381(5) -0.0038(3) 0.124(3) Uani 1 1 d . . . . .
F7 F 0.2270(7) 0.7036(3) 0.1278(5) 0.120(3) Uani 1 1 d . . . . .
F8 F 0.1562(6) 0.7962(4) 0.1404(5) 0.125(3) Uani 1 1 d . . . . .
F9 F 0.2163(7) 0.7692(5) 0.0581(4) 0.125(3) Uani 1 1 d . . . . .
F10 F 0.7478(13) 0.8228(10) 0.0536(6) 0.238(11) Uani 1 1 d . . . . .
F11 F 0.6110(9) 0.8553(5) 0.0100(3) 0.130(3) Uani 1 1 d . . . . .
F12 F 0.6868(18) 0.9124(9) 0.0684(5) 0.233(10) Uani 1 1 d . . . . .
Al1 Al 0.5675(9) 0.6915(4) 0.4754(3) 0.181(3) Uani 1 1 d D U . . .
O1 O 0.474(2) 0.7358(10) 0.4226(6) 0.206(7) Uani 1 1 d D U . . .
O2 O 0.6926(14) 0.6551(12) 0.4263(6) 0.209(7) Uani 1 1 d D U . . .
O3 O 0.4720(17) 0.6181(9) 0.4595(8) 0.190(5) Uani 1 1 d D U . . .
O4 O 0.6528(14) 0.6462(14) 0.5307(8) 0.237(9) Uani 1 1 d D U . . .
O5 O 0.441(2) 0.7058(11) 0.5300(7) 0.211(7) Uani 1 1 d D U . . .
O6 O 0.665(3) 0.7617(14) 0.4964(15) 0.275(10) Uani 1 1 d D U . . .
Cl1 Cl -0.1855(5) 0.52610(16) 0.1563(3) 0.152(2) Uani 1 1 d . . . . .
Cl2 Cl 1.3588(5) 0.9402(2) 0.1836(4) 0.176(3) Uani 1 1 d . . . . .
Cl3 Cl 1.0746(3) 0.7052(2) 0.31162(15) 0.1147(11) Uani 1 1 d . . . . .
Cl4 Cl 0.6757(12) 0.4100(6) 0.1921(7) 0.214(5) Uani 0.677(4) 1 d . . P . .
Cl5 Cl 0.6507(15) 0.6684(5) 0.6397(5) 0.147(4) Uani 0.417(4) 1 d . . P . .
Cl6 Cl 0.1653(17) 0.6263(15) 0.5314(7) 0.265(12) Uani 0.539(4) 1 d . . P A 1
Cl7 Cl 0.0787(13) 0.5636(11) 0.5030(5) 0.166(7) Uani 0.367(4) 1 d . . P B 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 N3 1.340(18) . ?
C1 C2 1.40(2) . ?
C1 N1 1.399(14) . ?
C2 C3 1.34(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(17) . ?
C4 C8 1.414(14) . ?
C5 C6 1.378(16) . ?
C5 C9 1.552(15) . ?
C6 C7 1.429(15) . ?
C6 H6 0.9500 . ?
C7 N2 1.279(12) . ?
C7 C10 1.470(14) . ?
C8 N2 1.313(12) . ?
C8 N1 1.424(13) . ?
C9 F2 1.292(18) . ?
C9 F1 1.321(14) . ?
C9 F3 1.365(14) . ?
C10 F5 1.266(15) . ?
C10 F6 1.281(12) . ?
C10 F4 1.321(17) . ?
C11 N3 1.37(2) . ?
C11 C12 1.414(16) . ?
C11 H11 0.9500 . ?
C12 N1 1.353(16) . ?
C12 C13 1.443(16) . ?
C13 C14 1.415(14) . ?
C13 C18 1.419(15) . ?
C14 C15 1.421(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.341(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(15) . ?
C16 N4 1.485(14) . ?
C17 C18 1.354(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N4 1.510(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N4 1.531(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N7 1.293(17) . ?
C21 N5 1.389(12) . ?
C21 C22 1.45(2) . ?
C22 C23 1.35(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.430(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.344(16) . ?
C24 C28 1.439(13) . ?
C25 C26 1.399(17) . ?
C25 C29 1.569(17) . ?
C26 C27 1.398(15) . ?
C26 H26 0.9500 . ?
C27 N6 1.315(12) . ?
C27 C30 1.501(14) . ?
C28 N6 1.311(11) . ?
C28 N5 1.414(12) . ?
C29 F8 1.300(15) . ?
C29 F9 1.31(2) . ?
C29 F7 1.368(17) . ?
C30 F11 1.235(13) . ?
C30 F10 1.242(17) . ?
C30 F12 1.33(2) . ?
C31 N7 1.31(2) . ?
C31 C32 1.373(14) . ?
C31 H31 0.9500 . ?
C32 N5 1.422(16) . ?
C32 C33 1.445(15) . ?
C33 C34 1.410(17) . ?
C33 C38 1.422(16) . ?
C34 C35 1.396(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.32(2) . ?
C36 N8 1.516(15) . ?
C37 C38 1.419(19) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 N8 1.45(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N8 1.455(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4 H4 1.0000 . ?
N8 H8 1.0000 . ?
Al1 O1 1.876(16) . ?
Al1 O4 1.885(16) . ?
Al1 O6 1.905(19) . ?
Al1 O5 1.913(15) . ?
Al1 O3 1.922(17) . ?
Al1 O2 1.948(15) . ?

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
N3 C1 C2 131.3(11) . . ?
N3 C1 N1 105.1(12) . . ?
C2 C1 N1 123.5(11) . . ?
C3 C2 C1 119.6(11) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.5(12) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 121.9(10) . . ?
C5 C4 C8 115.7(9) . . ?
C3 C4 C8 122.4(11) . . ?
C4 C5 C6 119.3(9) . . ?
C4 C5 C9 122.5(10) . . ?
C6 C5 C9 118.0(11) . . ?
C5 C6 C7 119.4(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N2 C7 C6 121.0(9) . . ?
N2 C7 C10 119.9(9) . . ?
C6 C7 C10 119.1(9) . . ?
N2 C8 C4 124.9(9) . . ?
N2 C8 N1 117.2(9) . . ?
C4 C8 N1 117.8(8) . . ?
F2 C9 F1 109.6(12) . . ?
F2 C9 F3 110.7(10) . . ?
F1 C9 F3 106.2(10) . . ?
F2 C9 C5 112.8(10) . . ?
F1 C9 C5 109.9(10) . . ?
F3 C9 C5 107.4(10) . . ?
F5 C10 F6 108.1(12) . . ?
F5 C10 F4 100.8(15) . . ?
F6 C10 F4 105.3(10) . . ?
F5 C10 C7 111.9(9) . . ?
F6 C10 C7 117.6(9) . . ?
F4 C10 C7 111.7(10) . . ?
N3 C11 C12 108.1(13) . . ?
N3 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
N1 C12 C11 104.4(11) . . ?
N1 C12 C13 128.5(9) . . ?
C11 C12 C13 127.1(13) . . ?
C14 C13 C18 117.1(10) . . ?
C14 C13 C12 120.7(10) . . ?
C18 C13 C12 122.2(9) . . ?
C13 C14 C15 120.2(10) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.0(9) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.5(9) . . ?
C15 C16 N4 120.6(10) . . ?
C17 C16 N4 116.9(10) . . ?
C18 C17 C16 119.3(10) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C13 121.8(9) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N7 C21 N5 110.6(11) . . ?
N7 C21 C22 129.8(10) . . ?
N5 C21 C22 119.7(11) . . ?
C23 C22 C21 120.3(9) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.6(11) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 124.9(10) . . ?
C25 C24 C28 116.6(8) . . ?
C23 C24 C28 118.4(10) . . ?
C24 C25 C26 120.9(9) . . ?
C24 C25 C29 124.0(11) . . ?
C26 C25 C29 115.0(11) . . ?
C27 C26 C25 116.2(9) . . ?
C27 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
N6 C27 C26 125.5(9) . . ?
N6 C27 C30 115.4(9) . . ?
C26 C27 C30 119.1(9) . . ?
N6 C28 N5 116.4(8) . . ?
N6 C28 C24 124.3(8) . . ?
N5 C28 C24 119.3(8) . . ?
F8 C29 F9 111.6(13) . . ?
F8 C29 F7 107.9(12) . . ?
F9 C29 F7 110.1(12) . . ?
F8 C29 C25 107.9(11) . . ?
F9 C29 C25 113.5(12) . . ?
F7 C29 C25 105.4(11) . . ?
F11 C30 F10 102.4(13) . . ?
F11 C30 F12 105.0(11) . . ?
F10 C30 F12 107.2(16) . . ?
F11 C30 C27 117.0(10) . . ?
F10 C30 C27 112.7(9) . . ?
F12 C30 C27 111.6(11) . . ?
N7 C31 C32 115.0(12) . . ?
N7 C31 H31 122.5 . . ?
C32 C31 H31 122.5 . . ?
C31 C32 N5 100.9(10) . . ?
C31 C32 C33 131.0(12) . . ?
N5 C32 C33 127.9(9) . . ?
C34 C33 C38 119.8(11) . . ?
C34 C33 C32 118.9(10) . . ?
C38 C33 C32 121.3(12) . . ?
C35 C34 C33 120.0(11) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 118.9(13) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 122.5(11) . . ?
C37 C36 N8 119.0(12) . . ?
C35 C36 N8 118.5(14) . . ?
C36 C37 C38 122.2(11) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 116.6(13) . . ?
C37 C38 H38 121.7 . . ?
C33 C38 H38 121.7 . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 N1 C1 111.9(9) . . ?
C12 N1 C8 131.1(8) . . ?
C1 N1 C8 116.9(9) . . ?
C7 N2 C8 119.6(9) . . ?
C1 N3 C11 110.5(10) . . ?
C16 N4 C19 108.6(9) . . ?
C16 N4 C20 114.1(9) . . ?
C19 N4 C20 109.0(10) . . ?
C16 N4 H4 108.3 . . ?
C19 N4 H4 108.3 . . ?
C20 N4 H4 108.3 . . ?
C21 N5 C28 120.5(9) . . ?
C21 N5 C32 107.0(9) . . ?
C28 N5 C32 132.4(7) . . ?
C28 N6 C27 116.3(8) . . ?
C21 N7 C31 106.6(9) . . ?
C39 N8 C40 114.6(14) . . ?
C39 N8 C36 112.3(11) . . ?
C40 N8 C36 113.9(9) . . ?
C39 N8 H8 105.0 . . ?
C40 N8 H8 105.0 . . ?
C36 N8 H8 105.0 . . ?
O1 Al1 O4 176.8(9) . . ?
O1 Al1 O6 93.6(15) . . ?
O4 Al1 O6 87.8(16) . . ?
O1 Al1 O5 90.4(8) . . ?
O4 Al1 O5 86.6(9) . . ?
O6 Al1 O5 94.3(13) . . ?
O1 Al1 O3 90.3(10) . . ?
O4 Al1 O3 88.2(11) . . ?
O6 Al1 O3 175.8(14) . . ?
O5 Al1 O3 83.9(11) . . ?
O1 Al1 O2 99.2(9) . . ?
O4 Al1 O2 83.5(9) . . ?
O6 Al1 O2 96.2(11) . . ?
O5 Al1 O2 165.3(11) . . ?
O3 Al1 O2 84.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C1 C2 C3 -178.5(11) . . . . ?
N1 C1 C2 C3 -3.2(16) . . . . ?
C1 C2 C3 C4 4.3(15) . . . . ?
C2 C3 C4 C5 176.7(9) . . . . ?
C2 C3 C4 C8 -0.1(14) . . . . ?
C3 C4 C5 C6 -178.3(9) . . . . ?
C8 C4 C5 C6 -1.3(12) . . . . ?
C3 C4 C5 C9 6.3(14) . . . . ?
C8 C4 C5 C9 -176.7(8) . . . . ?
C4 C5 C6 C7 1.4(14) . . . . ?
C9 C5 C6 C7 177.0(8) . . . . ?
C5 C6 C7 N2 -0.3(14) . . . . ?
C5 C6 C7 C10 178.8(9) . . . . ?
C5 C4 C8 N2 0.1(12) . . . . ?
C3 C4 C8 N2 177.1(8) . . . . ?
C5 C4 C8 N1 177.7(8) . . . . ?
C3 C4 C8 N1 -5.2(12) . . . . ?
C4 C5 C9 F2 178.8(9) . . . . ?
C6 C5 C9 F2 3.3(14) . . . . ?
C4 C5 C9 F1 56.2(14) . . . . ?
C6 C5 C9 F1 -119.3(12) . . . . ?
C4 C5 C9 F3 -59.0(12) . . . . ?
C6 C5 C9 F3 125.6(11) . . . . ?
N2 C7 C10 F5 55.9(18) . . . . ?
C6 C7 C10 F5 -123.1(16) . . . . ?
N2 C7 C10 F6 -178.1(10) . . . . ?
C6 C7 C10 F6 2.8(15) . . . . ?
N2 C7 C10 F4 -56.3(14) . . . . ?
C6 C7 C10 F4 124.7(12) . . . . ?
N3 C11 C12 N1 0.4(12) . . . . ?
N3 C11 C12 C13 178.6(10) . . . . ?
N1 C12 C13 C14 57.6(14) . . . . ?
C11 C12 C13 C14 -120.1(13) . . . . ?
N1 C12 C13 C18 -121.7(12) . . . . ?
C11 C12 C13 C18 60.6(15) . . . . ?
C18 C13 C14 C15 1.8(14) . . . . ?
C12 C13 C14 C15 -177.6(9) . . . . ?
C13 C14 C15 C16 2.0(15) . . . . ?
C14 C15 C16 C17 -4.6(14) . . . . ?
C14 C15 C16 N4 173.4(8) . . . . ?
C15 C16 C17 C18 3.2(13) . . . . ?
N4 C16 C17 C18 -174.9(7) . . . . ?
C16 C17 C18 C13 1.0(12) . . . . ?
C14 C13 C18 C17 -3.3(13) . . . . ?
C12 C13 C18 C17 176.1(9) . . . . ?
N7 C21 C22 C23 179.2(12) . . . . ?
N5 C21 C22 C23 0.8(14) . . . . ?
C21 C22 C23 C24 2.5(15) . . . . ?
C22 C23 C24 C25 179.0(10) . . . . ?
C22 C23 C24 C28 -2.0(13) . . . . ?
C23 C24 C25 C26 -177.9(9) . . . . ?
C28 C24 C25 C26 3.0(13) . . . . ?
C23 C24 C25 C29 4.7(15) . . . . ?
C28 C24 C25 C29 -174.4(8) . . . . ?
C24 C25 C26 C27 0.0(14) . . . . ?
C29 C25 C26 C27 177.6(9) . . . . ?
C25 C26 C27 N6 -1.3(15) . . . . ?
C25 C26 C27 C30 177.1(10) . . . . ?
C25 C24 C28 N6 -5.6(12) . . . . ?
C23 C24 C28 N6 175.3(8) . . . . ?
C25 C24 C28 N5 177.3(8) . . . . ?
C23 C24 C28 N5 -1.8(11) . . . . ?
C24 C25 C29 F8 57.3(16) . . . . ?
C26 C25 C29 F8 -120.2(13) . . . . ?
C24 C25 C29 F9 -178.4(10) . . . . ?
C26 C25 C29 F9 4.1(14) . . . . ?
C24 C25 C29 F7 -57.8(14) . . . . ?
C26 C25 C29 F7 124.7(12) . . . . ?
N6 C27 C30 F11 -179.9(11) . . . . ?
C26 C27 C30 F11 1.5(17) . . . . ?
N6 C27 C30 F10 61.7(18) . . . . ?
C26 C27 C30 F10 -116.8(16) . . . . ?
N6 C27 C30 F12 -58.9(15) . . . . ?
C26 C27 C30 F12 122.5(14) . . . . ?
N7 C31 C32 N5 -0.4(13) . . . . ?
N7 C31 C32 C33 174.6(11) . . . . ?
C31 C32 C33 C34 53.0(16) . . . . ?
N5 C32 C33 C34 -133.2(11) . . . . ?
C31 C32 C33 C38 -125.3(14) . . . . ?
N5 C32 C33 C38 48.4(13) . . . . ?
C38 C33 C34 C35 -0.3(13) . . . . ?
C32 C33 C34 C35 -178.7(8) . . . . ?
C33 C34 C35 C36 -1.0(13) . . . . ?
C34 C35 C36 C37 2.0(14) . . . . ?
C34 C35 C36 N8 -176.1(8) . . . . ?
C35 C36 C37 C38 -1.6(16) . . . . ?
N8 C36 C37 C38 176.5(9) . . . . ?
C36 C37 C38 C33 0.2(15) . . . . ?
C34 C33 C38 C37 0.7(13) . . . . ?
C32 C33 C38 C37 179.0(8) . . . . ?
C11 C12 N1 C1 1.2(11) . . . . ?
C13 C12 N1 C1 -176.9(10) . . . . ?
C11 C12 N1 C8 -174.7(9) . . . . ?
C13 C12 N1 C8 7.1(17) . . . . ?
N3 C1 N1 C12 -2.4(12) . . . . ?
C2 C1 N1 C12 -178.8(9) . . . . ?
N3 C1 N1 C8 174.2(8) . . . . ?
C2 C1 N1 C8 -2.2(14) . . . . ?
N2 C8 N1 C12 -0.3(14) . . . . ?
C4 C8 N1 C12 -178.1(9) . . . . ?
N2 C8 N1 C1 -176.1(8) . . . . ?
C4 C8 N1 C1 6.1(11) . . . . ?
C6 C7 N2 C8 -0.9(13) . . . . ?
C10 C7 N2 C8 -179.9(8) . . . . ?
C4 C8 N2 C7 1.0(13) . . . . ?
N1 C8 N2 C7 -176.6(8) . . . . ?
C2 C1 N3 C11 178.6(11) . . . . ?
N1 C1 N3 C11 2.6(12) . . . . ?
C12 C11 N3 C1 -2.0(13) . . . . ?
C15 C16 N4 C19 -75.8(12) . . . . ?
C17 C16 N4 C19 102.3(11) . . . . ?
C15 C16 N4 C20 46.1(14) . . . . ?
C17 C16 N4 C20 -135.9(11) . . . . ?
N7 C21 N5 C28 176.8(9) . . . . ?
C22 C21 N5 C28 -4.6(13) . . . . ?
N7 C21 N5 C32 -0.2(11) . . . . ?
C22 C21 N5 C32 178.5(9) . . . . ?
N6 C28 N5 C21 -172.3(8) . . . . ?
C24 C28 N5 C21 5.0(11) . . . . ?
N6 C28 N5 C32 3.7(12) . . . . ?
C24 C28 N5 C32 -179.0(8) . . . . ?
C31 C32 N5 C21 0.3(10) . . . . ?
C33 C32 N5 C21 -174.9(10) . . . . ?
C31 C32 N5 C28 -176.1(9) . . . . ?
C33 C32 N5 C28 8.7(16) . . . . ?
N5 C28 N6 C27 -178.4(7) . . . . ?
C24 C28 N6 C27 4.4(11) . . . . ?
C26 C27 N6 C28 -0.9(13) . . . . ?
C30 C27 N6 C28 -179.4(8) . . . . ?
N5 C21 N7 C31 -0.1(13) . . . . ?
C22 C21 N7 C31 -178.5(11) . . . . ?
C32 C31 N7 C21 0.3(15) . . . . ?
C37 C36 N8 C39 -68.3(16) . . . . ?
C35 C36 N8 C39 109.9(16) . . . . ?
C37 C36 N8 C40 64.0(18) . . . . ?
C35 C36 N8 C40 -117.8(15) . . . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.116




_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2194442'
loop_
_audit_author_name
_audit_author_address
'Satoru Karasawa'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-08-03 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-08-20
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        5-133_7
_chemical_formula_moiety         'C22 H18 F6 N4'
_chemical_formula_sum            'C22 H18 F6 N4'
_chemical_formula_weight         452.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.65252(5)
_cell_length_b                   36.6358(2)
_cell_length_c                   14.87749(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.4686(7)
_cell_angle_gamma                90
_cell_volume                     4038.71(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17077
_cell_measurement_temperature    93
_cell_measurement_theta_max      76.3400
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.34a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 6 -2 0.0535
5 3 0 0.0641
0 -22 4 0.0645
3 -3 -9 0.0478
0 -14 -8 0.0553
-3 -17 2 0.0869
4 7 -7 0.0633
0 2 -9 0.0439
2 10 -9 0.0517
-2 19 -4 0.0673
-4 11 -2 0.0507
3 19 -3 0.0682
-5 -1 5 0.0560
-4 12 6 0.0343
4 -5 -6 0.0651
-2 9 9 0.0469
-1 13 8 0.0383
1 13 7 0.0302
0 8 9 0.0430

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.3786 5.8984 -1.6302 -0.2085 -0.8666 -0.4534
4.7673 3.0925 0.0121 0.1464 0.6131 0.7763
-0.1942 -21.6318 3.9628 0.1739 0.7213 -0.6704
2.6394 -3.1553 -9.1052 -0.9050 0.2170 0.3659
0.1597 -14.2509 -7.5575 -0.9218 0.2217 -0.3181
-3.4898 -16.9197 1.5277 -0.1041 0.0259 -0.9942
3.7942 7.4400 -7.1209 -0.5625 0.1343 0.8158
-0.3100 2.3615 -9.1359 -0.9197 -0.3809 0.0955
1.6470 10.1861 -8.6602 -0.7422 -0.3079 0.5953
-1.8531 18.7469 -3.6755 -0.2232 -0.9304 0.2907
-3.7691 10.9410 -2.4806 -0.2282 -0.9493 -0.2161
2.9245 18.7546 -3.0806 -0.0492 -0.2084 0.9768
-4.6842 -1.3459 5.3398 0.4230 -0.4963 -0.7582
-3.7175 12.1717 5.7484 0.6302 -0.7383 -0.2403
4.4515 -5.0709 -5.7990 -0.5432 0.6368 0.5472
-2.1096 9.2933 8.6605 0.9366 -0.3318 -0.1125
-1.2051 13.1816 8.0301 0.9343 -0.3308 0.1330
1.1183 13.2671 6.9268 0.8769 -0.0226 0.4802
-0.2891 8.2540 8.8931 0.9925 -0.0260 0.1194

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22091
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.628
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      93
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     76.00 121.00   0.50    0.32    --   48.95 125.00-180.00   90
  2  ω     77.00 112.00   0.50    0.32    --   48.95 125.00 -90.00   70
  3  ω     97.00 157.00   0.50    1.28    --  107.74  19.00  90.00  120
  4  ω    -24.00  15.00   0.50    0.32    --   48.95 -19.00 -60.00   78
  5  ω    -20.00  49.00   0.50    0.32    --   48.95 -56.00-148.00  138
  6  ω     39.00  64.00   0.50    1.28    --  107.74 -64.00  42.00   50
  7  ω    -59.00 -33.00   0.50    1.28    --  -97.00  57.00-120.00   52
  8  ω    -58.00 -33.00   0.50    1.28    --  -97.00  57.00 -60.00   50
  9  ω    -69.00 -24.00   0.50    1.28    --  -97.00  56.00  -6.00   90
 10  ω    -65.00 -31.00   0.50    1.28    --  -97.00  57.00  30.00   68
 11  ω   -112.00 -66.00   0.50    1.28    --  -97.00 125.00  90.00   92
 12  ω    -59.00 -25.00   0.50    1.28    --  -97.00 125.00  90.00   68
 13  ω   -158.00 -84.00   0.50    1.28    --  -97.00 -37.00 -90.00  148
 14  ω   -168.00-117.00   0.50    1.28    --  -97.00 -77.00 -90.00  102
 15  ω   -139.00 -84.00   0.50    1.28    --  -97.00-125.00 -22.00  110
 16  ω   -154.00 -87.00   0.50    1.28    --  -97.00 -64.00  42.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku_Synergy-Custom_007
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236195000
_diffrn_orient_matrix_UB_12      0.0105416000
_diffrn_orient_matrix_UB_13      0.1025878000
_diffrn_orient_matrix_UB_21      0.1475542000
_diffrn_orient_matrix_UB_22      -0.0293377000
_diffrn_orient_matrix_UB_23      0.0291074000
_diffrn_orient_matrix_UB_31      0.1445620000
_diffrn_orient_matrix_UB_32      0.0282177000
_diffrn_orient_matrix_UB_33      -0.0080598000
_diffrn_oxdiff_digest_frames     
;
01153f68d0025a964b2ebde3d655843456014600627
;
_diffrn_oxdiff_digest_hkl        
;
01535df8471eca9a71aca40e2acccd390a4366
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_reflns_Friedel_coverage         0.582
_reflns_Friedel_fraction_full    0.603
_reflns_Friedel_fraction_max     0.534
_reflns_number_gt                11781
_reflns_number_total             12134
_reflns_odcompleteness_completeness 96.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.34a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 4172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.00083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         12134
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+0.5243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0844
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1K(H1KA,H1KB), C2G(H2GA,H2GB), C2Q(H2QA,H2QB), C2U(H2UA,H2UB), C2Y(H2YA,
 H2YB), C31(H31A,H31B), C32(H32A,H32B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C12(H12), C17(H17), C18(H18), C1B(H1B), C1(H1), C1D(H1D),
 C1F(H1F), C1G(H1G), C1M(H1M), C1N(H1N), C1P(H1P), C1S(H1S), C1U(H1U), C1X(H1X),
  C5(H5), C23(H23), C25(H25), C1C(H1C), C29(H29), C2C(H2C), C2E(H2E), C2F(H2F),
 C2I(H2I), C2J(H2J), C20(H20), C2M(H2M), C2P(H2P), C2R(H2R), C2T(H2T), C2V(H2V)
2.c Idealised Me refined as rotating group:
 C2X(H2XA,H2XB,H2XC), C2Z(H2ZA,H2ZB,H2ZC), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F -0.04836(18) 0.43144(4) 0.27266(10) 0.0221(3) Uani 1 1 d . . . . .
F2 F -0.10714(19) 0.39084(4) 0.16439(11) 0.0266(3) Uani 1 1 d . . . . .
F3 F 0.14710(18) 0.41926(4) 0.19579(11) 0.0251(3) Uani 1 1 d . . . . .
F4 F 0.87614(19) 0.58346(4) 0.37277(11) 0.0276(3) Uani 1 1 d . . . . .
F5 F 0.2436(2) 0.34701(5) 0.61334(11) 0.0342(4) Uani 1 1 d . . . . .
F6 F 0.62639(19) 0.61172(4) 0.36062(12) 0.0301(4) Uani 1 1 d . . . . .
F7 F 0.5301(2) 0.53396(4) 0.21663(11) 0.0314(4) Uani 1 1 d . . . . .
F8 F 0.9404(2) 0.44888(5) 0.53865(11) 0.0303(4) Uani 1 1 d . . . . .
F9 F 0.6782(2) 0.44710(5) 0.56886(11) 0.0307(4) Uani 1 1 d . . . . .
F10 F 0.3480(2) 0.49664(4) 0.12817(11) 0.0322(4) Uani 1 1 d . . . . .
F11 F 0.7072(2) 0.56942(4) 0.46214(12) 0.0291(3) Uani 1 1 d . . . . .
F12 F 0.7797(2) 0.49761(5) 0.52795(11) 0.0320(4) Uani 1 1 d . . . . .
F13 F 1.4753(2) 0.55648(5) 0.75750(11) 0.0328(4) Uani 1 1 d . . . . .
F14 F 1.2072(2) 0.50841(5) 0.29467(11) 0.0299(3) Uani 1 1 d . . . . .
F15 F 0.4983(2) 0.36267(5) 0.58974(11) 0.0328(4) Uani 1 1 d . . . . .
F16 F 1.2477(2) 0.46979(4) 0.40559(12) 0.0328(4) Uani 1 1 d . . . . .
F17 F 1.2754(2) 0.63697(5) 0.77352(11) 0.0323(4) Uani 1 1 d . . . . .
F18 F 1.7188(2) 0.55199(5) 0.71029(12) 0.0357(4) Uani 1 1 d . . . . .
F19 F 1.0063(2) 0.50249(5) 0.37104(13) 0.0356(4) Uani 1 1 d . . . . .
F1A F 1.5499(2) 0.50484(5) 0.70917(12) 0.0379(4) Uani 1 1 d . . . . .
F1B F 0.6268(3) 0.49768(5) 0.12596(13) 0.0402(4) Uani 1 1 d . . . . .
F1C F 1.0675(3) 0.59669(5) 0.76076(12) 0.0405(4) Uani 1 1 d . . . . .
F1D F 0.2868(2) 0.40223(5) 0.57581(12) 0.0361(4) Uani 1 1 d . . . . .
F1E F 1.0218(3) 0.65154(6) 0.80049(12) 0.0399(4) Uani 1 1 d . . . . .
N1 N 0.5327(2) 0.43755(6) 0.22584(14) 0.0165(4) Uani 1 1 d . . . . .
N2 N 1.3039(2) 0.62793(5) 0.43947(14) 0.0150(4) Uani 1 1 d . . . . .
N3 N 0.9614(2) 0.71960(6) 0.48292(14) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.8712(2) 0.65880(6) 0.45852(14) 0.0163(4) Uani 1 1 d . . . . .
N5 N 0.4766(3) 0.68057(6) 0.04819(14) 0.0184(4) Uani 1 1 d . . . . .
N6 N 0.1167(2) 0.34208(5) 0.26993(14) 0.0157(4) Uani 1 1 d . . . . .
N7 N 0.2013(2) 0.28103(6) 0.29404(14) 0.0162(4) Uani 1 1 d . . . . .
N8 N 0.5546(2) 0.37500(6) 0.25338(14) 0.0162(4) Uani 1 1 d . . . . .
N15 N 1.3293(3) 0.68904(6) 0.45251(15) 0.0191(4) Uani 1 1 d . . . . .
N10 N 1.2540(2) 0.56574(6) 0.41565(14) 0.0162(4) Uani 1 1 d . . . . .
N11 N -0.2746(3) 0.32212(6) -0.14104(14) 0.0196(4) Uani 1 1 d . . . . .
N12 N 0.3004(3) 0.22303(6) 0.30215(15) 0.0217(4) Uani 1 1 d . . . . .
N13 N 1.0648(3) 0.77738(6) 0.49180(15) 0.0218(4) Uani 1 1 d . . . . .
N N 0.5711(3) 0.31390(6) 0.26694(15) 0.0187(4) Uani 1 1 d . . . . .
N9 N 0.1177(3) 0.42401(8) -0.18130(17) 0.0360(6) Uani 1 1 d . . . . .
C2 C 0.0237(3) 0.40424(7) 0.23334(17) 0.0171(5) Uani 1 1 d . . . . .
C3 C 1.3715(3) 0.65783(7) 0.49665(17) 0.0164(5) Uani 1 1 d . . . . .
C4 C -0.1787(3) 0.30811(6) -0.05673(16) 0.0167(5) Uani 1 1 d . . . . .
N14 N 0.8688(3) 0.57830(7) 0.00627(16) 0.0306(5) Uani 1 1 d . . . . .
C6 C 0.6299(3) 0.69801(7) 0.30121(17) 0.0173(5) Uani 1 1 d . . . . .
H6 H 0.595032 0.692038 0.354941 0.021 Uiso 1 1 calc R . . . .
C7 C 0.7007(3) 0.35082(7) 0.40675(18) 0.0200(5) Uani 1 1 d . . . . .
H7 H 0.742684 0.330962 0.444975 0.024 Uiso 1 1 calc R . . . .
C8 C 1.0389(3) 0.67774(7) 0.61322(17) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.9554(3) 0.68418(7) 0.51745(17) 0.0165(5) Uani 1 1 d . . . . .
C10 C 0.7854(3) 0.71896(6) 0.30808(16) 0.0159(5) Uani 1 1 d . . . . .
C11 C 0.1044(3) 0.37529(7) 0.30365(17) 0.0170(5) Uani 1 1 d . . . . .
C12 C 0.5268(3) 0.68595(7) 0.21633(17) 0.0181(5) Uani 1 1 d . . . . .
H12 H 0.424589 0.671915 0.214346 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3826(3) 0.38036(7) 0.07975(16) 0.0173(5) Uani 1 1 d . . . . .
C14 C 0.0301(3) 0.28283(6) 0.11891(16) 0.0163(5) Uani 1 1 d . . . . .
C15 C 0.5813(3) 0.41071(6) 0.28703(16) 0.0154(4) Uani 1 1 d . . . . .
C16 C 0.8968(3) 0.73492(7) 0.39469(17) 0.0169(5) Uani 1 1 d . . . . .
C17 C 0.6324(3) 0.48096(7) 0.34883(18) 0.0183(5) Uani 1 1 d . . . . .
H17 H 0.645280 0.505230 0.367621 0.022 Uiso 1 1 calc R . . . .
C18 C 0.2077(3) 0.36956(7) 0.03412(18) 0.0204(5) Uani 1 1 d . . . . .
H18 H 0.149920 0.351876 0.061064 0.025 Uiso 1 1 calc R . . . .
C19 C 1.0631(3) 0.74687(7) 0.53850(18) 0.0197(5) Uani 1 1 d . . . . .
C1A C 0.1938(3) 0.31618(6) 0.32901(16) 0.0155(5) Uani 1 1 d . . . . .
C1B C 0.0757(3) 0.27408(7) 0.03633(17) 0.0175(5) Uani 1 1 d . . . . .
H1B H 0.177350 0.259807 0.038956 0.021 Uiso 1 1 calc R . . . .
C1 C 0.9626(3) 0.76992(7) 0.40430(17) 0.0199(5) Uani 1 1 d . . . . .
H1 H 0.940109 0.786859 0.356214 0.024 Uiso 1 1 calc R . . . .
C1D C 0.8291(3) 0.72807(7) 0.22554(18) 0.0183(5) Uani 1 1 d . . . . .
H1D H 0.930593 0.742362 0.227966 0.022 Uiso 1 1 calc R . . . .
C1E C 1.3259(3) 0.59233(7) 0.47366(17) 0.0158(5) Uani 1 1 d . . . . .
C1F C 0.3778(3) 0.42225(7) -0.04682(18) 0.0213(5) Uani 1 1 d . . . . .
H1F H 0.435498 0.440242 -0.072822 0.026 Uiso 1 1 calc R . . . .
C1G C -0.2264(3) 0.31635(6) 0.02672(17) 0.0173(5) Uani 1 1 d . . . . .
H1G H -0.328412 0.330425 0.024658 0.021 Uiso 1 1 calc R . . . .
C1H C 1.2153(3) 0.64230(6) 0.35293(16) 0.0156(5) Uani 1 1 d . . . . .
C1I C 0.2993(3) 0.25341(7) 0.34945(17) 0.0181(5) Uani 1 1 d . . . . .
C1J C 0.6630(3) 0.41600(7) 0.38317(17) 0.0166(5) Uani 1 1 d . . . . .
C1K C 0.5155(3) 0.69246(7) -0.03823(17) 0.0208(5) Uani 1 1 d . . . . .
H1KA H 0.467927 0.674425 -0.085768 0.025 Uiso 1 1 calc R . . . .
H1KB H 0.645441 0.693123 -0.029450 0.025 Uiso 1 1 calc R . . . .
C1L C 0.5597(3) 0.47151(7) 0.25676(17) 0.0180(5) Uani 1 1 d . . . . .
C1M C 1.1245(3) 0.58074(7) 0.14202(17) 0.0196(5) Uani 1 1 d . . . . .
H1M H 1.183330 0.562717 0.116721 0.024 Uiso 1 1 calc R . . . .
C1N C 0.7235(3) 0.38495(7) 0.44170(17) 0.0201(5) Uani 1 1 d . . . . .
H1N H 0.778991 0.388418 0.504247 0.024 Uiso 1 1 calc R . . . .
C1O C 0.7702(3) 0.46169(7) 0.51163(19) 0.0239(5) Uani 1 1 d . . . . .
C1P C 0.4648(3) 0.40692(7) 0.03756(17) 0.0190(5) Uani 1 1 d . . . . .
H1P H 0.581026 0.414570 0.066708 0.023 Uiso 1 1 calc R . . . .
C1Q C 0.5150(3) 0.50007(7) 0.18134(18) 0.0232(5) Uani 1 1 d . . . . .
C1R C 0.1377(3) 0.26615(7) 0.20484(17) 0.0166(5) Uani 1 1 d . . . . .
C1S C 0.9357(3) 0.61531(7) 0.58326(18) 0.0206(5) Uani 1 1 d . . . . .
H1S H 0.925885 0.591517 0.603258 0.025 Uiso 1 1 calc R . . . .
C1T C 1.1825(3) 0.50324(7) 0.37844(18) 0.0209(5) Uani 1 1 d . . . . .
C1U C -0.1245(3) 0.30393(7) 0.11166(17) 0.0166(5) Uani 1 1 d . . . . .
H1U H -0.160079 0.309827 0.165237 0.020 Uiso 1 1 calc R . . . .
C1V C 1.1252(3) 0.62279(6) 0.26757(16) 0.0160(5) Uani 1 1 d . . . . .
C1W C 0.6846(3) 0.45275(7) 0.41139(17) 0.0193(5) Uani 1 1 d . . . . .
C1X C 0.9507(3) 0.63312(7) 0.22103(18) 0.0198(5) Uani 1 1 d . . . . .
H1X H 0.891445 0.650783 0.247249 0.024 Uiso 1 1 calc R . . . .
C1Y C 0.8632(3) 0.62535(7) 0.49120(17) 0.0175(5) Uani 1 1 d . . . . .
C1Z C 0.2512(3) 0.35764(7) 0.45754(17) 0.0188(5) Uani 1 1 d . . . . .
C5 C 0.4839(3) 0.32384(7) 0.17861(17) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.437608 0.307102 0.131714 0.022 Uiso 1 1 calc R . . . .
C21 C 0.4714(3) 0.36086(7) 0.16585(17) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.6128(3) 0.34509(7) 0.31174(17) 0.0179(5) Uani 1 1 d . . . . .
C23 C -0.0253(3) 0.28591(7) -0.04946(17) 0.0184(5) Uani 1 1 d . . . . .
H23 H 0.008548 0.279113 -0.102926 0.022 Uiso 1 1 calc R . . . .
C24 C 0.2712(3) 0.32197(7) 0.42544(17) 0.0182(5) Uani 1 1 d . . . . .
C25 C 1.2099(3) 0.59612(7) 0.22621(17) 0.0186(5) Uani 1 1 d . . . . .
H25 H 1.325955 0.588600 0.255990 0.022 Uiso 1 1 calc R . . . .
C26 C 1.4418(3) 0.55022(7) 0.59612(17) 0.0193(5) Uani 1 1 d . . . . .
C27 C 0.3191(3) 0.36723(7) 0.55879(18) 0.0231(5) Uani 1 1 d . . . . .
C1C C 1.2336(3) 0.67938(7) 0.36503(17) 0.0171(5) Uani 1 1 d . . . . .
H1C H 1.185930 0.696230 0.318624 0.021 Uiso 1 1 calc R . . . .
C29 C 1.1362(3) 0.70653(7) 0.67016(18) 0.0223(5) Uani 1 1 d . . . . .
H29 H 1.189725 0.702273 0.732601 0.027 Uiso 1 1 calc R . . . .
C2A C 0.9496(3) 0.59183(8) 0.09352(18) 0.0228(5) Uani 1 1 d . . . . .
C2B C 0.5731(3) 0.69446(6) 0.13272(17) 0.0168(5) Uani 1 1 d . . . . .
C2C C 1.3670(3) 0.52227(7) 0.53735(18) 0.0200(5) Uani 1 1 d . . . . .
H2C H 1.377681 0.498055 0.556724 0.024 Uiso 1 1 calc R . . . .
C2D C 1.4238(3) 0.58679(7) 0.56743(17) 0.0177(5) Uani 1 1 d . . . . .
C2E C 0.1664(3) 0.38453(7) 0.39701(17) 0.0186(5) Uani 1 1 d . . . . .
H2E H 0.151357 0.407964 0.417892 0.022 Uiso 1 1 calc R . . . .
C2F C 0.3668(3) 0.29307(7) 0.48239(18) 0.0212(5) Uani 1 1 d . . . . .
H2F H 0.417718 0.297081 0.545203 0.025 Uiso 1 1 calc R . . . .
C2G C 0.3096(3) 0.66039(7) 0.04148(18) 0.0221(5) Uani 1 1 d . . . . .
H2GA H 0.328911 0.643216 0.092653 0.027 Uiso 1 1 calc R . . . .
H2GB H 0.283229 0.646337 -0.015584 0.027 Uiso 1 1 calc R . . . .
C2H C 1.2741(3) 0.53190(7) 0.44722(17) 0.0184(5) Uani 1 1 d . . . . .
C2I C 1.1500(3) 0.73980(7) 0.63304(18) 0.0225(5) Uani 1 1 d . . . . .
H2I H 1.216511 0.758102 0.669497 0.027 Uiso 1 1 calc R . . . .
C2J C 0.7264(3) 0.71654(7) 0.13981(17) 0.0183(5) Uani 1 1 d . . . . .
H2J H 0.759293 0.723504 0.086203 0.022 Uiso 1 1 calc R . . . .
C2K C 0.2020(3) 0.41088(7) -0.09402(17) 0.0233(5) Uani 1 1 d . . . . .
C20 C 0.2018(3) 0.23089(7) 0.21461(18) 0.0204(5) Uani 1 1 d . . . . .
H20 H 0.180005 0.214092 0.166231 0.024 Uiso 1 1 calc R . . . .
C2M C 0.1188(3) 0.38456(7) -0.05005(19) 0.0241(5) Uani 1 1 d . . . . .
H2M H 0.001779 0.377089 -0.078117 0.029 Uiso 1 1 calc R . . . .
C2N C 1.5464(4) 0.54083(8) 0.69357(19) 0.0263(6) Uani 1 1 d . . . . .
C2O C 0.7683(3) 0.59760(7) 0.42071(18) 0.0177(5) Uani 1 1 d . . . . .
C2P C 0.8635(3) 0.61775(7) 0.13672(18) 0.0230(5) Uani 1 1 d . . . . .
H2P H 0.745813 0.624748 0.108344 0.028 Uiso 1 1 calc R . . . .
C2Q C -0.4428(3) 0.34214(7) -0.14828(18) 0.0215(5) Uani 1 1 d . . . . .
H2QA H -0.469901 0.355989 -0.205666 0.026 Uiso 1 1 calc R . . . .
H2QB H -0.424551 0.359455 -0.097463 0.026 Uiso 1 1 calc R . . . .
C2R C 1.4721(3) 0.65191(7) 0.58960(18) 0.0195(5) Uani 1 1 d . . . . .
H2R H 1.520178 0.671698 0.626749 0.023 Uiso 1 1 calc R . . . .
C2S C 1.0224(3) 0.64180(7) 0.64350(18) 0.0210(5) Uani 1 1 d . . . . .
C2T C 0.3826(3) 0.26016(7) 0.44481(18) 0.0210(5) Uani 1 1 d . . . . .
H2T H 0.448219 0.241760 0.481299 0.025 Uiso 1 1 calc R . . . .
C2U C -0.2366(3) 0.30986(7) -0.22736(17) 0.0212(5) Uani 1 1 d . . . . .
H2UA H -0.106805 0.309136 -0.218932 0.025 Uiso 1 1 calc R . . . .
H2UB H -0.284640 0.327719 -0.275312 0.025 Uiso 1 1 calc R . . . .
C2V C 1.4982(3) 0.61768(7) 0.62435(17) 0.0216(5) Uani 1 1 d . . . . .
H2V H 1.564391 0.614037 0.685196 0.026 Uiso 1 1 calc R . . . .
C2W C 1.0965(4) 0.63164(8) 0.74493(18) 0.0260(6) Uani 1 1 d . . . . .
C2X C -0.3140(3) 0.27246(8) -0.26124(19) 0.0261(6) Uani 1 1 d . . . . .
H2XA H -0.277989 0.266010 -0.316536 0.039 Uiso 1 1 calc GR . . . .
H2XB H -0.443267 0.273314 -0.274503 0.039 Uiso 1 1 calc GR . . . .
H2XC H -0.269219 0.254561 -0.213972 0.039 Uiso 1 1 calc GR . . . .
C2Y C 0.1978(4) 0.45343(9) -0.2239(2) 0.0313(6) Uani 1 1 d . . . . .
H2YA H 0.146465 0.452948 -0.290431 0.038 Uiso 1 1 calc R . . . .
H2YB H 0.326429 0.449022 -0.212924 0.038 Uiso 1 1 calc R . . . .
C2Z C -0.6062(3) 0.31831(9) -0.1464(2) 0.0299(6) Uani 1 1 d . . . . .
H2ZA H -0.632670 0.302538 -0.199651 0.045 Uiso 1 1 calc GR . . . .
H2ZB H -0.708599 0.333612 -0.147622 0.045 Uiso 1 1 calc GR . . . .
H2ZC H -0.579833 0.303841 -0.090878 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.4390(3) 0.72967(8) -0.07338(19) 0.0254(6) Uani 1 1 d . . . . .
H30A H 0.475407 0.735762 -0.128781 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.483685 0.747791 -0.026678 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.309644 0.728906 -0.086820 0.038 Uiso 1 1 calc GR . . . .
C31 C 0.9500(4) 0.54810(9) -0.03304(19) 0.0296(6) Uani 1 1 d . . . . .
H31A H 1.078289 0.552754 -0.022864 0.036 Uiso 1 1 calc R . . . .
H31B H 0.898336 0.547501 -0.099567 0.036 Uiso 1 1 calc R . . . .
C32 C 0.6932(4) 0.59199(9) -0.0457(2) 0.0326(6) Uani 1 1 d . . . . .
H32A H 0.684612 0.589136 -0.111481 0.039 Uiso 1 1 calc R . . . .
H32B H 0.686865 0.617891 -0.033402 0.039 Uiso 1 1 calc R . . . .
C33 C 0.9248(4) 0.51093(9) 0.0069(2) 0.0350(7) Uani 1 1 d . . . . .
H33A H 0.992742 0.493032 -0.017187 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.799182 0.504506 -0.010259 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.966388 0.511737 0.073286 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.1461(3) 0.68353(9) 0.0428(2) 0.0318(6) Uani 1 1 d . . . . .
H34A H 0.117677 0.698954 -0.011012 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.171796 0.698354 0.097799 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.045134 0.667936 0.042623 0.048 Uiso 1 1 calc GR . . . .
C35 C 0.5328(4) 0.57335(10) -0.0234(2) 0.0386(7) Uani 1 1 d . . . . .
H35A H 0.423381 0.584175 -0.059462 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.538858 0.576202 0.041460 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.534275 0.547850 -0.038020 0.058 Uiso 1 1 calc GR . . . .
C36 C -0.0619(4) 0.41158(11) -0.2286(2) 0.0463(9) Uani 1 1 d . . . . .
H36A H -0.067564 0.385386 -0.220206 0.056 Uiso 1 1 calc R . . . .
H36B H -0.080047 0.416117 -0.294516 0.056 Uiso 1 1 calc R . . . .
C37 C 0.1691(5) 0.49112(10) -0.1875(3) 0.0497(9) Uani 1 1 d . . . . .
H37A H 0.221705 0.509173 -0.219436 0.075 Uiso 1 1 calc GR . . . .
H37B H 0.225259 0.492296 -0.122165 0.075 Uiso 1 1 calc GR . . . .
H37C H 0.042096 0.495715 -0.197765 0.075 Uiso 1 1 calc GR . . . .
C38 C -0.2134(5) 0.42884(12) -0.1974(4) 0.0646(13) Uani 1 1 d . . . . .
H38A H -0.325653 0.418130 -0.230330 0.097 Uiso 1 1 calc GR . . . .
H38B H -0.215526 0.454573 -0.209750 0.097 Uiso 1 1 calc GR . . . .
H38C H -0.196509 0.424908 -0.131957 0.097 Uiso 1 1 calc GR . . . .


_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 C2 1.342(3) . ?
F2 C2 1.335(3) . ?
F3 C2 1.331(3) . ?
F4 C2O 1.324(3) . ?
F5 C27 1.333(3) . ?
F6 C2O 1.327(3) . ?
F7 C1Q 1.342(3) . ?
F8 C1O 1.348(3) . ?
F9 C1O 1.344(3) . ?
F10 C1Q 1.330(3) . ?
F11 C2O 1.345(3) . ?
F12 C1O 1.337(3) . ?
F13 C2N 1.337(4) . ?
F14 C1T 1.320(3) . ?
F15 C27 1.343(3) . ?
F16 C1T 1.347(3) . ?
F17 C2W 1.342(3) . ?
F18 C2N 1.343(3) . ?
F19 C1T 1.325(3) . ?
F1A C2N 1.338(3) . ?
F1B C1Q 1.331(3) . ?
F1C C2W 1.331(3) . ?
F1D C27 1.342(3) . ?
F1E C2W 1.334(4) . ?
N1 C15 1.328(3) . ?
N1 C1L 1.325(3) . ?
N2 C3 1.404(3) . ?
N2 C1E 1.395(3) . ?
N2 C1H 1.399(3) . ?
N3 C9 1.400(3) . ?
N3 C16 1.399(3) . ?
N3 C19 1.402(3) . ?
N4 C9 1.329(3) . ?
N4 C1Y 1.326(3) . ?
N5 C1K 1.457(3) . ?
N5 C2B 1.386(3) . ?
N5 C2G 1.458(3) . ?
N6 C11 1.328(3) . ?
N6 C1A 1.327(3) . ?
N7 C1A 1.395(3) . ?
N7 C1I 1.399(3) . ?
N7 C1R 1.404(3) . ?
N8 C15 1.398(3) . ?
N8 C21 1.398(3) . ?
N8 C22 1.400(3) . ?
N15 C3 1.318(3) . ?
N15 C1C 1.371(3) . ?
N10 C1E 1.326(3) . ?
N10 C2H 1.321(3) . ?
N11 C4 1.384(3) . ?
N11 C2Q 1.462(3) . ?
N11 C2U 1.457(3) . ?
N12 C1I 1.318(3) . ?
N12 C20 1.363(3) . ?
N13 C19 1.318(4) . ?
N13 C1 1.368(3) . ?
N C5 1.366(3) . ?
N C22 1.321(3) . ?
N9 C2K 1.384(3) . ?
N9 C2Y 1.460(4) . ?
N9 C36 1.452(4) . ?
C2 C11 1.509(3) . ?
C3 C2R 1.421(3) . ?
C4 C1G 1.411(4) . ?
C4 C23 1.410(3) . ?
N14 C2A 1.383(3) . ?
N14 C31 1.461(4) . ?
N14 C32 1.461(3) . ?
C6 C10 1.398(3) . ?
C6 C12 1.384(3) . ?
C7 C1N 1.348(4) . ?
C7 C22 1.421(3) . ?
C8 C9 1.428(3) . ?
C8 C29 1.439(3) . ?
C8 C2S 1.407(4) . ?
C10 C16 1.477(3) . ?
C10 C1D 1.391(4) . ?
C11 C2E 1.393(3) . ?
C12 C2B 1.411(4) . ?
C13 C18 1.398(3) . ?
C13 C1P 1.391(4) . ?
C13 C21 1.476(3) . ?
C14 C1B 1.396(4) . ?
C14 C1R 1.470(3) . ?
C14 C1U 1.395(3) . ?
C15 C1J 1.424(3) . ?
C16 C1 1.372(4) . ?
C17 C1L 1.387(4) . ?
C17 C1W 1.381(4) . ?
C18 C2M 1.381(3) . ?
C19 C2I 1.421(4) . ?
C1A C24 1.424(3) . ?
C1B C23 1.386(3) . ?
C1D C2J 1.386(3) . ?
C1E C2D 1.423(3) . ?
C1F C1P 1.385(3) . ?
C1F C2K 1.416(3) . ?
C1G C1U 1.385(3) . ?
C1H C1V 1.470(3) . ?
C1H C1C 1.373(3) . ?
C1I C2T 1.424(3) . ?
C1J C1N 1.437(3) . ?
C1J C1W 1.408(4) . ?
C1K C30 1.524(4) . ?
C1L C1Q 1.510(3) . ?
C1M C25 1.380(3) . ?
C1M C2A 1.412(3) . ?
C1O C1W 1.507(3) . ?
C1R C20 1.376(3) . ?
C1S C1Y 1.393(3) . ?
C1S C2S 1.374(4) . ?
C1T C2H 1.511(3) . ?
C1V C1X 1.394(3) . ?
C1V C25 1.397(3) . ?
C1X C2P 1.385(3) . ?
C1Y C2O 1.510(3) . ?
C1Z C24 1.413(4) . ?
C1Z C27 1.507(3) . ?
C1Z C2E 1.382(3) . ?
C5 C21 1.369(4) . ?
C24 C2F 1.437(3) . ?
C26 C2C 1.375(4) . ?
C26 C2D 1.403(4) . ?
C26 C2N 1.510(3) . ?
C29 C2I 1.353(4) . ?
C2A C2P 1.400(4) . ?
C2B C2J 1.407(3) . ?
C2C C2H 1.397(3) . ?
C2D C2V 1.443(3) . ?
C2F C2T 1.347(4) . ?
C2G C34 1.516(4) . ?
C2K C2M 1.404(4) . ?
C2Q C2Z 1.531(4) . ?
C2R C2V 1.352(4) . ?
C2S C2W 1.520(3) . ?
C2U C2X 1.527(4) . ?
C2Y C37 1.519(5) . ?
C31 C33 1.517(5) . ?
C32 C35 1.512(5) . ?
C36 C38 1.493(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1L N1 C15 117.7(2) . . ?
C1E N2 C3 121.04(19) . . ?
C1E N2 C1H 132.39(19) . . ?
C1H N2 C3 106.53(19) . . ?
C9 N3 C19 120.5(2) . . ?
C16 N3 C9 132.8(2) . . ?
C16 N3 C19 106.3(2) . . ?
C1Y N4 C9 117.7(2) . . ?
C1K N5 C2G 117.40(19) . . ?
C2B N5 C1K 120.7(2) . . ?
C2B N5 C2G 120.5(2) . . ?
C1A N6 C11 117.8(2) . . ?
C1A N7 C1I 120.91(19) . . ?
C1A N7 C1R 132.3(2) . . ?
C1I N7 C1R 106.5(2) . . ?
C15 N8 C21 132.2(2) . . ?
C15 N8 C22 121.0(2) . . ?
C21 N8 C22 106.7(2) . . ?
C3 N15 C1C 104.8(2) . . ?
C2H N10 C1E 117.7(2) . . ?
C4 N11 C2Q 120.7(2) . . ?
C4 N11 C2U 120.5(2) . . ?
C2U N11 C2Q 117.11(19) . . ?
C1I N12 C20 104.8(2) . . ?
C19 N13 C1 104.7(2) . . ?
C22 N C5 104.7(2) . . ?
C2K N9 C2Y 121.1(2) . . ?
C2K N9 C36 120.6(2) . . ?
C36 N9 C2Y 118.1(2) . . ?
F1 C2 C11 111.2(2) . . ?
F2 C2 F1 107.31(18) . . ?
F2 C2 C11 111.88(19) . . ?
F3 C2 F1 106.74(19) . . ?
F3 C2 F2 107.7(2) . . ?
F3 C2 C11 111.76(18) . . ?
N2 C3 C2R 119.9(2) . . ?
N15 C3 N2 111.6(2) . . ?
N15 C3 C2R 128.5(2) . . ?
N11 C4 C1G 121.6(2) . . ?
N11 C4 C23 121.7(2) . . ?
C23 C4 C1G 116.7(2) . . ?
C2A N14 C31 120.8(2) . . ?
C2A N14 C32 120.7(2) . . ?
C31 N14 C32 118.4(2) . . ?
C12 C6 C10 121.5(2) . . ?
C1N C7 C22 120.3(2) . . ?
C9 C8 C29 120.2(2) . . ?
C2S C8 C9 114.9(2) . . ?
C2S C8 C29 124.9(2) . . ?
N3 C9 C8 118.1(2) . . ?
N4 C9 N3 117.5(2) . . ?
N4 C9 C8 124.4(2) . . ?
C6 C10 C16 125.2(2) . . ?
C1D C10 C6 117.1(2) . . ?
C1D C10 C16 117.5(2) . . ?
N6 C11 C2 115.9(2) . . ?
N6 C11 C2E 124.1(2) . . ?
C2E C11 C2 119.9(2) . . ?
C6 C12 C2B 121.5(2) . . ?
C18 C13 C21 117.5(2) . . ?
C1P C13 C18 117.7(2) . . ?
C1P C13 C21 124.7(2) . . ?
C1B C14 C1R 117.5(2) . . ?
C1U C14 C1B 116.9(2) . . ?
C1U C14 C1R 125.3(2) . . ?
N1 C15 N8 117.2(2) . . ?
N1 C15 C1J 124.4(2) . . ?
N8 C15 C1J 118.4(2) . . ?
N3 C16 C10 130.6(2) . . ?
C1 C16 N3 104.1(2) . . ?
C1 C16 C10 125.3(2) . . ?
C1W C17 C1L 117.1(2) . . ?
C2M C18 C13 121.5(2) . . ?
N3 C19 C2I 120.5(2) . . ?
N13 C19 N3 111.8(2) . . ?
N13 C19 C2I 127.8(2) . . ?
N6 C1A N7 117.8(2) . . ?
N6 C1A C24 124.4(2) . . ?
N7 C1A C24 117.9(2) . . ?
C23 C1B C14 122.3(2) . . ?
N13 C1 C16 113.2(2) . . ?
C2J C1D C10 122.2(2) . . ?
N2 C1E C2D 118.5(2) . . ?
N10 C1E N2 117.2(2) . . ?
N10 C1E C2D 124.3(2) . . ?
C1P C1F C2K 120.8(2) . . ?
C1U C1G C4 121.5(2) . . ?
N2 C1H C1V 128.8(2) . . ?
C1C C1H N2 104.0(2) . . ?
C1C C1H C1V 127.2(2) . . ?
N7 C1I C2T 120.1(2) . . ?
N12 C1I N7 111.7(2) . . ?
N12 C1I C2T 128.1(2) . . ?
C15 C1J C1N 119.7(2) . . ?
C1W C1J C15 114.8(2) . . ?
C1W C1J C1N 125.5(2) . . ?
N5 C1K C30 115.1(2) . . ?
N1 C1L C17 124.5(2) . . ?
N1 C1L C1Q 114.0(2) . . ?
C17 C1L C1Q 121.4(2) . . ?
C25 C1M C2A 121.3(2) . . ?
C7 C1N C1J 120.6(2) . . ?
F8 C1O C1W 111.6(2) . . ?
F9 C1O F8 107.0(2) . . ?
F9 C1O C1W 111.9(2) . . ?
F12 C1O F8 106.5(2) . . ?
F12 C1O F9 106.8(2) . . ?
F12 C1O C1W 112.6(2) . . ?
C1F C1P C13 121.6(2) . . ?
F7 C1Q C1L 111.7(2) . . ?
F10 C1Q F7 107.23(19) . . ?
F10 C1Q F1B 107.2(2) . . ?
F10 C1Q C1L 112.5(2) . . ?
F1B C1Q F7 107.3(2) . . ?
F1B C1Q C1L 110.7(2) . . ?
N7 C1R C14 130.3(2) . . ?
C20 C1R N7 103.5(2) . . ?
C20 C1R C14 126.1(2) . . ?
C2S C1S C1Y 117.6(2) . . ?
F14 C1T F16 106.5(2) . . ?
F14 C1T F19 107.9(2) . . ?
F14 C1T C2H 112.8(2) . . ?
F16 C1T C2H 110.8(2) . . ?
F19 C1T F16 107.4(2) . . ?
F19 C1T C2H 111.2(2) . . ?
C1G C1U C14 121.7(2) . . ?
C1X C1V C1H 118.8(2) . . ?
C1X C1V C25 117.6(2) . . ?
C25 C1V C1H 123.4(2) . . ?
C17 C1W C1J 121.5(2) . . ?
C17 C1W C1O 119.0(2) . . ?
C1J C1W C1O 119.5(2) . . ?
C2P C1X C1V 121.6(2) . . ?
N4 C1Y C1S 124.2(2) . . ?
N4 C1Y C2O 115.2(2) . . ?
C1S C1Y C2O 120.6(2) . . ?
C24 C1Z C27 120.9(2) . . ?
C2E C1Z C24 120.8(2) . . ?
C2E C1Z C27 118.3(2) . . ?
N C5 C21 113.4(2) . . ?
N8 C21 C13 129.3(2) . . ?
C5 C21 N8 103.8(2) . . ?
C5 C21 C13 126.9(2) . . ?
N8 C22 C7 120.0(2) . . ?
N C22 N8 111.4(2) . . ?
N C22 C7 128.6(2) . . ?
C1B C23 C4 120.9(2) . . ?
C1A C24 C2F 120.4(2) . . ?
C1Z C24 C1A 115.2(2) . . ?
C1Z C24 C2F 124.4(2) . . ?
C1M C25 C1V 121.3(2) . . ?
C2C C26 C2D 121.6(2) . . ?
C2C C26 C2N 118.5(2) . . ?
C2D C26 C2N 119.9(2) . . ?
F5 C27 F15 106.5(2) . . ?
F5 C27 F1D 106.7(2) . . ?
F5 C27 C1Z 112.6(2) . . ?
F15 C27 C1Z 112.4(2) . . ?
F1D C27 F15 106.0(2) . . ?
F1D C27 C1Z 112.2(2) . . ?
N15 C1C C1H 113.1(2) . . ?
C2I C29 C8 120.1(2) . . ?
N14 C2A C1M 121.4(2) . . ?
N14 C2A C2P 121.5(2) . . ?
C2P C2A C1M 117.1(2) . . ?
N5 C2B C12 121.6(2) . . ?
N5 C2B C2J 121.6(2) . . ?
C2J C2B C12 116.7(2) . . ?
C26 C2C C2H 117.0(2) . . ?
C1E C2D C2V 119.8(2) . . ?
C26 C2D C1E 115.0(2) . . ?
C26 C2D C2V 125.2(2) . . ?
C1Z C2E C11 117.6(2) . . ?
C2T C2F C24 120.0(2) . . ?
N5 C2G C34 115.3(2) . . ?
N10 C2H C1T 114.7(2) . . ?
N10 C2H C2C 124.4(2) . . ?
C2C C2H C1T 120.9(2) . . ?
C29 C2I C19 120.2(2) . . ?
C1D C2J C2B 121.0(2) . . ?
N9 C2K C1F 121.7(2) . . ?
N9 C2K C2M 121.1(2) . . ?
C2M C2K C1F 117.1(2) . . ?
N12 C20 C1R 113.4(2) . . ?
C18 C2M C2K 121.2(2) . . ?
F13 C2N F18 107.0(2) . . ?
F13 C2N F1A 107.0(2) . . ?
F13 C2N C26 111.9(2) . . ?
F18 C2N C26 111.6(2) . . ?
F1A C2N F18 106.9(2) . . ?
F1A C2N C26 111.9(2) . . ?
F4 C2O F6 107.8(2) . . ?
F4 C2O F11 106.4(2) . . ?
F4 C2O C1Y 112.41(18) . . ?
F6 C2O F11 106.76(19) . . ?
F6 C2O C1Y 112.1(2) . . ?
F11 C2O C1Y 111.1(2) . . ?
C1X C2P C2A 121.1(2) . . ?
N11 C2Q C2Z 114.9(2) . . ?
C2V C2R C3 120.4(2) . . ?
C8 C2S C2W 120.4(2) . . ?
C1S C2S C8 121.3(2) . . ?
C1S C2S C2W 118.3(2) . . ?
C2F C2T C1I 120.3(2) . . ?
N11 C2U C2X 114.9(2) . . ?
C2R C2V C2D 120.3(2) . . ?
F17 C2W C2S 112.2(2) . . ?
F1C C2W F17 106.6(2) . . ?
F1C C2W F1E 107.5(2) . . ?
F1C C2W C2S 112.0(2) . . ?
F1E C2W F17 106.6(2) . . ?
F1E C2W C2S 111.7(2) . . ?
N9 C2Y C37 113.7(3) . . ?
N14 C31 C33 114.5(3) . . ?
N14 C32 C35 114.7(3) . . ?
N9 C36 C38 115.5(3) . . ?


_olex2_submission_original_sample_id 5-133_7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_exptl_crystal_preparation       Luminescent
