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

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

data_anna_ros534_11
_database_code_depnum_ccdc_archive 'CCDC 2024756'
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
naksenov@ncfu.ru
''
''
mrubin@ku.edu
_chemical_name_common            ?
_chemical_name_systematic        
4'-(3,5-difluorophenyl)-2-phenyl-4'H-spiro[indole-3,5'-isoxazole]
_chemical_formula_moiety         'C22 H14 F2 N2 O'
_chemical_formula_sum            'C22 H14 F2 N2 O'
_chemical_formula_weight         360.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H14F2N2O
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.4243(4)
_cell_length_b                   15.3838(2)
_cell_length_c                   11.4158(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.3576(18)
_cell_angle_gamma                90
_cell_volume                     3489.86(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15198
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      75.8320
_cell_measurement_theta_min      3.5680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 5 2 0.0955
-1 -4 7 0.1748
-1 -9 3 0.2014
13 0 -2 0.0669
7 -5 4 0.1657
0 -1 -7 0.0974
13 0 0 0.0665
1 10 0 0.1147
0 1 7 0.1569
1 8 5 0.1317
-13 0 0 0.0551
11 2 2 0.0990
10 5 1 0.0994
-10 0 -3 0.0787
-1 -8 4 0.1945
-13 1 4 0.0974
-13 0 2 0.0650
8 -1 -7 0.0859
-1 -10 0 0.2244

_exptl_crystal_preparation       
'Prepared by Michael additon of Gringard reagent to niitroalkene'
_exptl_crystal_recrystallization_method 
'Crystal was prepared by evaporation of saturated solution'
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.122
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
-11.4475 4.8851 2.3782 0.3645 -0.8792 0.3069
-0.8969 -4.0558 6.6834 0.6781 0.0556 -0.7328
-1.0988 -9.1012 3.0329 0.0126 0.0250 -0.9996
13.2565 0.0892 -1.8389 -0.0785 0.9893 0.1226
7.3080 -4.8155 3.9655 0.3966 0.6515 -0.6467
0.3093 -0.5158 -7.2407 -0.9364 -0.0754 0.3427
12.9432 -0.1267 -0.1046 0.1296 0.9915 0.0091
1.3251 9.9154 0.2407 0.4379 0.0329 0.8984
-0.2216 1.1473 7.1928 0.9563 0.0768 -0.2820
0.7898 7.6173 4.5458 0.8876 0.0697 0.4553
-12.9432 0.1267 0.1046 -0.1296 -0.9915 -0.0091
10.8380 2.0470 2.4870 0.5207 0.8512 0.0666
10.2561 5.3823 1.0809 0.4674 0.7623 0.4477
-10.4787 -0.1853 -3.0671 -0.5166 -0.8454 0.1358
-1.3135 -8.0389 4.3761 0.2228 0.0199 -0.9747
-12.5579 1.3718 3.7123 0.3822 -0.9198 -0.0885
-13.2557 -0.1198 1.8480 0.0785 -0.9889 -0.1259
7.6682 -0.6477 -6.8535 -0.8084 0.4952 0.3183
-1.3605 -9.9221 0.4197 -0.3547 -0.0262 -0.9346

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37744
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.611
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.75    --  -41.35  38.00 150.00   99
  2  ω   -121.00   0.00   1.00    1.75    --  -41.35 -19.00 -30.00  121
  3  ω      7.00  34.00   1.00    1.75    --   41.35  83.00 -16.72   27
  4  ω      7.00  34.00   1.00    1.75    --   41.35  83.00  58.07   27
  5  ω    -31.00  69.00   1.00    1.75    --   41.35 -57.00-180.00  100
  6  ω      7.00  33.00   1.00    1.75    --   41.35  84.00-110.50   26
  7  ω     30.00 106.00   1.00    7.01    --  112.00 -95.00-120.00   76
  8  ω     46.00 178.00   1.00    7.01    --  112.00  13.00 158.67  132
  9  ω     40.00 141.00   1.00    7.01    --  112.00 -61.00 120.00  101
 10  ω     30.00 106.00   1.00    7.01    --  112.00 -95.00  30.00   76
 11  ω     40.00 141.00   1.00    7.01    --  112.00 -61.00-120.00  101
 12  ω     30.00 106.00   1.00    7.01    --  112.00 -95.00 150.00   76
 13  ω     39.00 138.00   1.00    7.01    --  112.00 -45.00 120.00   99
 14  ω     30.00  96.00   1.00    7.01    --  112.00 -95.00 -90.00   66
 15  ω    116.00 141.00   1.00    7.01    --  112.00  30.00  30.00   25
 16  ω     80.00 107.00   1.00    7.01    --  112.00 -22.00 -69.16   27
 17  ω     89.00 128.00   1.00    7.01    --  112.00  45.00  90.00   39
 18  ω     41.00  99.00   1.00    7.01    --  112.00-111.00 150.00   58
 19  ω     37.00  78.00   1.00    7.01    --  112.00-111.00   0.00   41
 20  ω     77.00 106.00   1.00    7.01    --  112.00 -45.00-120.00   29
 21  ω    121.00 148.00   1.00    7.01    --  112.00  45.00  60.00   27
 22  ω     76.00 106.00   1.00    7.01    --  112.00 178.00  30.00   30
 23  ω     54.00  82.00   1.00    7.01    --  112.00 -84.00 173.91   28
 24  ω    103.00 130.00   1.00    7.01    --  112.00 -84.00 173.91   27
 25  ω    133.00 158.00   1.00    7.01    --  112.00  77.00  90.00   25
 26  ω    145.00 178.00   1.00    7.01    --  112.00  77.00 120.00   33
 27  ω     38.00  66.00   1.00    7.01    --  112.00 -95.00 -30.00   28
 28  ω    118.00 178.00   1.00    7.01    --  112.00 111.00  60.00   60
 29  ω     38.00 103.00   1.00    7.01    --  112.00 -30.00 150.00   65
 30  ω    128.00 160.00   1.00    7.01    --  112.00  31.00-110.00   32
 31  ω     54.00 108.00   1.00    7.01    --  112.00-111.00  30.00   54
 32  ω     37.00  74.00   1.00    7.01    --  112.00 -30.00-150.00   37
 33  ω    115.00 140.00   1.00    7.01    --  112.00 -30.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0114263000
_diffrn_orient_matrix_UB_12      0.0395538000
_diffrn_orient_matrix_UB_13      0.1269988000
_diffrn_orient_matrix_UB_21      0.0766495000
_diffrn_orient_matrix_UB_22      -0.0072700000
_diffrn_orient_matrix_UB_23      0.0141993000
_diffrn_orient_matrix_UB_31      0.0011662000
_diffrn_orient_matrix_UB_32      0.0917594000
_diffrn_orient_matrix_UB_33      -0.0538115000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6246
_reflns_number_total             7322
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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         0.152
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+0.6232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1230
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=
 Sof(C46)=Sof(H46)=Sof(C45)=1-FVAR(1)
 Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=
 Sof(H43)=Sof(C44)=Sof(H44)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C9(H9), C31(H31)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C16(H16), C34(H34),
 C38(H38), C12(H12), C10(H10), C32(H32), C36(H36), C14(H14), C27(H27), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C30(H30), C8(H8), C28(H28), C29(H29),
 C5(H5), C7(H7), C6(H6), C50(H50), C49(H49), C48(H48), C47(H47), C46(H46)
;
_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
O1 O 0.70551(5) 0.44463(6) 0.19744(9) 0.0473(2) Uani 1 1 d . . . . .
F4 F 0.50427(6) 0.33102(7) 0.78443(12) 0.0826(3) Uani 1 1 d . . . . .
F3 F 0.49002(6) 0.62183(8) 0.89414(12) 0.0842(3) Uani 1 1 d . . . . .
F1 F 0.97848(6) 0.66724(8) 0.44430(12) 0.0891(4) Uani 1 1 d . . . . .
O2 O 0.78763(6) 0.53051(7) 0.76471(12) 0.0643(3) Uani 1 1 d . . . . .
F2 F 0.95332(7) 0.46079(9) 0.72967(11) 0.0942(4) Uani 1 1 d . . . . .
N4 N 0.71156(7) 0.72254(7) 0.79839(11) 0.0531(3) Uani 1 1 d . . . . .
N1 N 0.79144(6) 0.27783(7) 0.36245(13) 0.0541(3) Uani 1 1 d . . . . .
N2 N 0.69755(7) 0.53643(8) 0.19580(13) 0.0562(3) Uani 1 1 d . . . . .
N3 N 0.79248(8) 0.44235(8) 0.80313(15) 0.0657(4) Uani 1 1 d . . . . .
C9 C 0.76990(7) 0.50138(7) 0.38058(12) 0.0415(3) Uani 1 1 d . . . . .
H9 H 0.742603 0.491175 0.439459 0.050 Uiso 1 1 calc R . . . .
C2 C 0.76144(7) 0.42102(8) 0.29659(11) 0.0410(3) Uani 1 1 d . . . . .
C1 C 0.74761(7) 0.33804(8) 0.36201(12) 0.0439(3) Uani 1 1 d . . . . .
C33 C 0.63431(7) 0.49290(8) 0.87019(11) 0.0444(3) Uani 1 1 d . . . . .
C11 C 0.84024(7) 0.52302(8) 0.45028(12) 0.0411(3) Uani 1 1 d . . . . .
C17 C 0.69266(7) 0.32761(8) 0.42414(12) 0.0448(3) Uani 1 1 d . . . . .
C18 C 0.62943(8) 0.36357(9) 0.37793(13) 0.0508(3) Uani 1 1 d . . . . .
H18 H 0.622175 0.398070 0.309239 0.061 Uiso 1 1 calc R . . . .
C19 C 0.57728(9) 0.34803(11) 0.43415(16) 0.0608(4) Uani 1 1 d . . . . .
H19 H 0.534836 0.371105 0.402075 0.073 Uiso 1 1 calc R . . . .
C20 C 0.58806(10) 0.29858(12) 0.53730(17) 0.0683(4) Uani 1 1 d . . . . .
H20 H 0.553145 0.288856 0.575506 0.082 Uiso 1 1 calc R . . . .
C21 C 0.65056(11) 0.26365(14) 0.58360(18) 0.0762(5) Uani 1 1 d . . . . .
H21 H 0.657707 0.230128 0.653194 0.091 Uiso 1 1 calc R . . . .
C22 C 0.70273(9) 0.27769(11) 0.52818(15) 0.0620(4) Uani 1 1 d . . . . .
H22 H 0.744830 0.253700 0.560452 0.074 Uiso 1 1 calc R . . . .
C3 C 0.82071(7) 0.39176(9) 0.24907(13) 0.0468(3) Uani 1 1 d . . . . .
C25 C 0.67812(7) 0.59649(8) 0.68748(12) 0.0460(3) Uani 1 1 d . . . . .
C26 C 0.66887(7) 0.68562(9) 0.69397(13) 0.0484(3) Uani 1 1 d . . . . .
C31 C 0.70935(7) 0.50597(8) 0.88722(12) 0.0458(3) Uani 1 1 d . . . . .
H31 H 0.727306 0.527099 0.969353 0.055 Uiso 1 1 calc R . . . .
C16 C 0.87867(8) 0.58608(9) 0.41088(13) 0.0505(3) Uani 1 1 d . . . . .
H16 H 0.862575 0.614800 0.338243 0.061 Uiso 1 1 calc R . . . .
C24 C 0.73064(7) 0.57131(8) 0.79804(12) 0.0454(3) Uani 1 1 d . . . . .
C23 C 0.74888(8) 0.66140(8) 0.85447(13) 0.0480(3) Uani 1 1 d . . . . .
C34 C 0.60300(8) 0.41408(9) 0.83345(13) 0.0511(3) Uani 1 1 d . . . . .
H34 H 0.627865 0.366327 0.818775 0.061 Uiso 1 1 calc R . . . .
C4 C 0.83540(7) 0.30730(9) 0.29022(15) 0.0537(3) Uani 1 1 d . . . . .
C38 C 0.59549(8) 0.56305(9) 0.89157(13) 0.0522(3) Uani 1 1 d . . . . .
H38 H 0.615637 0.616048 0.917411 0.063 Uiso 1 1 calc R . . . .
C12 C 0.86575(8) 0.48021(9) 0.55829(13) 0.0509(3) Uani 1 1 d . . . . .
H12 H 0.840718 0.437459 0.585625 0.061 Uiso 1 1 calc R . . . .
C10 C 0.73339(8) 0.56709(9) 0.29208(15) 0.0552(4) Uani 1 1 d . . . . .
H10 H 0.736911 0.626525 0.307146 0.066 Uiso 1 1 calc R . . . .
C37 C 0.52722(9) 0.55294(11) 0.87403(14) 0.0580(4) Uani 1 1 d . . . . .
C32 C 0.75051(8) 0.42903(9) 0.86677(16) 0.0589(4) Uani 1 1 d . . . . .
H32 H 0.745376 0.374663 0.899140 0.071 Uiso 1 1 calc R . . . .
C15 C 0.94119(8) 0.60520(11) 0.48176(15) 0.0577(4) Uani 1 1 d . . . . .
C35 C 0.53420(9) 0.40828(10) 0.81923(14) 0.0575(4) Uani 1 1 d . . . . .
C13 C 0.92877(9) 0.50237(11) 0.62392(14) 0.0595(4) Uani 1 1 d . . . . .
C36 C 0.49416(9) 0.47599(12) 0.83847(14) 0.0607(4) Uani 1 1 d . . . . .
H36 H 0.447852 0.470269 0.828189 0.073 Uiso 1 1 calc R . . . .
C14 C 0.96832(8) 0.56504(12) 0.58889(16) 0.0621(4) Uani 1 1 d . . . . .
H14 H 1.010755 0.579191 0.635020 0.075 Uiso 1 1 calc R . . . .
C27 C 0.62600(9) 0.73024(11) 0.60255(16) 0.0616(4) Uani 1 1 d . . . . .
H27 H 0.618985 0.789702 0.607838 0.074 Uiso 1 1 calc R . . . .
C39 C 0.7991(4) 0.6853(6) 0.9693(8) 0.0401(13) Uani 0.58(2) 1 d . . P A 1
C40 C 0.7885(4) 0.7577(5) 1.0335(6) 0.0467(11) Uani 0.58(2) 1 d . . P A 1
H40 H 0.749092 0.789846 1.009853 0.056 Uiso 0.58(2) 1 calc R . P A 1
C41 C 0.8372(4) 0.7820(4) 1.1334(6) 0.0597(14) Uani 0.58(2) 1 d . . P A 1
H41 H 0.830422 0.830550 1.177731 0.072 Uiso 0.58(2) 1 calc R . P A 1
C42 C 0.8965(5) 0.7343(6) 1.1684(9) 0.0695(17) Uani 0.58(2) 1 d . . P A 1
H42 H 0.929592 0.750969 1.235054 0.083 Uiso 0.58(2) 1 calc R . P A 1
C43 C 0.9053(5) 0.6610(4) 1.1016(8) 0.0713(18) Uani 0.58(2) 1 d . . P A 1
H43 H 0.944682 0.628571 1.124104 0.086 Uiso 0.58(2) 1 calc R . P A 1
C44 C 0.8562(5) 0.6362(5) 1.0024(9) 0.0621(15) Uani 0.58(2) 1 d . . P A 1
H44 H 0.861835 0.586769 0.958888 0.074 Uiso 0.58(2) 1 calc R . P A 1
C30 C 0.64515(9) 0.54945(11) 0.58958(14) 0.0603(4) Uani 1 1 d . . . . .
H30 H 0.650877 0.489620 0.585936 0.072 Uiso 1 1 calc R . . . .
C8 C 0.85340(8) 0.42977(12) 0.16968(15) 0.0608(4) Uani 1 1 d . . . . .
H8 H 0.843899 0.486518 0.143061 0.073 Uiso 1 1 calc R . . . .
C28 C 0.59372(9) 0.68264(13) 0.50216(16) 0.0698(5) Uani 1 1 d . . . . .
H28 H 0.565436 0.711047 0.438059 0.084 Uiso 1 1 calc R . . . .
C29 C 0.60290(10) 0.59399(13) 0.49595(15) 0.0718(5) Uani 1 1 d . . . . .
H29 H 0.580455 0.563620 0.428063 0.086 Uiso 1 1 calc R . . . .
C5 C 0.88358(9) 0.25840(12) 0.2529(2) 0.0731(5) Uani 1 1 d . . . . .
H5 H 0.893860 0.202204 0.281297 0.088 Uiso 1 1 calc R . . . .
C7 C 0.90137(9) 0.38007(16) 0.13049(18) 0.0768(5) Uani 1 1 d . . . . .
H7 H 0.923849 0.403701 0.075807 0.092 Uiso 1 1 calc R . . . .
C6 C 0.91596(9) 0.29616(16) 0.1718(2) 0.0820(6) Uani 1 1 d . . . . .
H6 H 0.948228 0.264420 0.144531 0.098 Uiso 1 1 calc R . . . .
C50 C 0.8054(7) 0.7312(11) 1.0387(11) 0.071(3) Uani 0.42(2) 1 d . . P A 2
H50 H 0.766194 0.763548 1.030826 0.085 Uiso 0.42(2) 1 calc R . P A 2
C49 C 0.8591(9) 0.7498(14) 1.1364(9) 0.088(5) Uani 0.42(2) 1 d . . P A 2
H49 H 0.856060 0.793353 1.191439 0.105 Uiso 0.42(2) 1 calc R . P A 2
C48 C 0.9153(10) 0.7018(16) 1.1470(12) 0.098(5) Uani 0.42(2) 1 d . . P A 2
H48 H 0.951320 0.712879 1.211660 0.118 Uiso 0.42(2) 1 calc R . P A 2
C47 C 0.9224(7) 0.6367(13) 1.0664(15) 0.097(4) Uani 0.42(2) 1 d . . P A 2
H47 H 0.962247 0.605441 1.076235 0.117 Uiso 0.42(2) 1 calc R . P A 2
C46 C 0.8682(7) 0.6198(11) 0.9712(16) 0.078(3) Uani 0.42(2) 1 d . . P A 2
H46 H 0.872354 0.575692 0.917663 0.094 Uiso 0.42(2) 1 calc R . P A 2
C45 C 0.8067(9) 0.6665(10) 0.9511(14) 0.060(3) Uani 0.42(2) 1 d . . 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
O1 N2 1.4211(15) . ?
O1 C2 1.4562(15) . ?
F4 C35 1.3534(18) . ?
F3 C37 1.3542(19) . ?
F1 C15 1.3506(18) . ?
O2 N3 1.4218(17) . ?
O2 C24 1.4484(18) . ?
F2 C13 1.3559(19) . ?
N4 C26 1.4226(18) . ?
N4 C23 1.2845(19) . ?
N1 C1 1.2872(18) . ?
N1 C4 1.426(2) . ?
N2 C10 1.263(2) . ?
N3 C32 1.262(2) . ?
C9 H9 0.9800 . ?
C9 C2 1.5495(16) . ?
C9 C11 1.5099(18) . ?
C9 C10 1.5002(18) . ?
C2 C1 1.5377(17) . ?
C2 C3 1.5052(19) . ?
C1 C17 1.468(2) . ?
C33 C31 1.513(2) . ?
C33 C34 1.3896(19) . ?
C33 C38 1.394(2) . ?
C11 C16 1.3866(19) . ?
C11 C12 1.3888(19) . ?
C17 C18 1.392(2) . ?
C17 C22 1.389(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(3) . ?
C22 H22 0.9300 . ?
C3 C4 1.391(2) . ?
C3 C8 1.374(2) . ?
C25 C26 1.3884(19) . ?
C25 C24 1.5060(19) . ?
C25 C30 1.371(2) . ?
C26 C27 1.380(2) . ?
C31 H31 0.9800 . ?
C31 C24 1.5622(18) . ?
C31 C32 1.501(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(2) . ?
C24 C23 1.5374(18) . ?
C23 C39 1.511(8) . ?
C23 C45 1.420(18) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(2) . ?
C4 C5 1.381(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.371(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(2) . ?
C10 H10 0.9300 . ?
C37 C36 1.377(2) . ?
C32 H32 0.9300 . ?
C15 C14 1.368(3) . ?
C35 C36 1.373(3) . ?
C13 C14 1.375(3) . ?
C36 H36 0.9300 . ?
C14 H14 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.391(3) . ?
C39 C40 1.379(7) . ?
C39 C44 1.367(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.383(12) . ?
C44 H44 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.396(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.402(17) . ?
C50 C45 1.414(12) . ?
C49 H49 0.9300 . ?
C49 C48 1.346(16) . ?
C48 H48 0.9300 . ?
C48 C47 1.390(14) . ?
C47 H47 0.9300 . ?
C47 C46 1.385(17) . ?
C46 H46 0.9300 . ?
C46 C45 1.419(17) . ?

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
N2 O1 C2 108.97(9) . . ?
N3 O2 C24 109.59(11) . . ?
C23 N4 C26 107.67(11) . . ?
C1 N1 C4 107.40(12) . . ?
C10 N2 O1 108.55(11) . . ?
C32 N3 O2 108.93(12) . . ?
C2 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C11 C9 C2 117.29(11) . . ?
C10 C9 H9 107.3 . . ?
C10 C9 C2 98.85(11) . . ?
C10 C9 C11 118.08(11) . . ?
O1 C2 C9 103.72(9) . . ?
O1 C2 C1 112.67(10) . . ?
O1 C2 C3 110.25(11) . . ?
C1 C2 C9 111.63(11) . . ?
C3 C2 C9 118.53(11) . . ?
C3 C2 C1 100.37(10) . . ?
N1 C1 C2 113.19(13) . . ?
N1 C1 C17 121.86(12) . . ?
C17 C1 C2 124.88(11) . . ?
C34 C33 C31 122.45(13) . . ?
C34 C33 C38 119.20(14) . . ?
C38 C33 C31 118.35(12) . . ?
C16 C11 C9 121.63(12) . . ?
C16 C11 C12 119.70(13) . . ?
C12 C11 C9 118.64(12) . . ?
C18 C17 C1 121.29(12) . . ?
C22 C17 C1 119.65(14) . . ?
C22 C17 C18 119.00(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.08(14) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.24(16) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.76(17) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.75(16) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 119.9 . . ?
C21 C22 C17 120.16(16) . . ?
C21 C22 H22 119.9 . . ?
C4 C3 C2 106.64(13) . . ?
C8 C3 C2 131.62(14) . . ?
C8 C3 C4 121.36(15) . . ?
C26 C25 C24 106.78(12) . . ?
C30 C25 C26 121.17(14) . . ?
C30 C25 C24 131.93(13) . . ?
C25 C26 N4 111.98(12) . . ?
C27 C26 N4 126.44(13) . . ?
C27 C26 C25 121.42(14) . . ?
C33 C31 H31 108.1 . . ?
C33 C31 C24 115.34(11) . . ?
C24 C31 H31 108.1 . . ?
C32 C31 C33 117.53(12) . . ?
C32 C31 H31 108.1 . . ?
C32 C31 C24 98.96(12) . . ?
C11 C16 H16 120.8 . . ?
C15 C16 C11 118.47(14) . . ?
C15 C16 H16 120.8 . . ?
O2 C24 C25 110.57(12) . . ?
O2 C24 C31 104.71(10) . . ?
O2 C24 C23 111.66(12) . . ?
C25 C24 C31 117.39(12) . . ?
C25 C24 C23 100.13(10) . . ?
C23 C24 C31 112.58(11) . . ?
N4 C23 C24 113.13(12) . . ?
N4 C23 C39 117.4(4) . . ?
N4 C23 C45 129.6(7) . . ?
C39 C23 C24 129.2(4) . . ?
C45 C23 C24 116.9(7) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.50(14) . . ?
C35 C34 H34 120.8 . . ?
C3 C4 N1 112.13(13) . . ?
C5 C4 N1 126.40(16) . . ?
C5 C4 C3 121.21(18) . . ?
C33 C38 H38 120.4 . . ?
C37 C38 C33 119.15(14) . . ?
C37 C38 H38 120.4 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.57(14) . . ?
C13 C12 H12 120.7 . . ?
N2 C10 C9 115.62(12) . . ?
N2 C10 H10 122.2 . . ?
C9 C10 H10 122.2 . . ?
F3 C37 C38 118.55(15) . . ?
F3 C37 C36 117.83(16) . . ?
C38 C37 C36 123.62(15) . . ?
N3 C32 C31 116.16(13) . . ?
N3 C32 H32 121.9 . . ?
C31 C32 H32 121.9 . . ?
F1 C15 C16 118.64(15) . . ?
F1 C15 C14 117.42(15) . . ?
C14 C15 C16 123.93(15) . . ?
F4 C35 C34 118.03(15) . . ?
F4 C35 C36 117.91(16) . . ?
C36 C35 C34 124.06(15) . . ?
F2 C13 C12 118.39(16) . . ?
F2 C13 C14 117.93(15) . . ?
C12 C13 C14 123.68(15) . . ?
C37 C36 H36 122.3 . . ?
C35 C36 C37 115.47(15) . . ?
C35 C36 H36 122.3 . . ?
C15 C14 C13 115.64(14) . . ?
C15 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.27(15) . . ?
C28 C27 H27 121.4 . . ?
C40 C39 C23 119.9(7) . . ?
C44 C39 C23 118.1(6) . . ?
C44 C39 C40 121.9(7) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.1(5) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 118.9(6) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 119.1(6) . . ?
C39 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C25 C30 H30 121.1 . . ?
C25 C30 C29 117.89(15) . . ?
C29 C30 H30 121.1 . . ?
C3 C8 H8 121.2 . . ?
C3 C8 C7 117.55(18) . . ?
C7 C8 H8 121.2 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.21(15) . . ?
C29 C28 H28 119.4 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 121.01(16) . . ?
C28 C29 H29 119.5 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.52(18) . . ?
C6 C5 H5 121.2 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 120.9(2) . . ?
C6 C7 H7 119.5 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.44(17) . . ?
C7 C6 H6 119.3 . . ?
C49 C50 H50 117.7 . . ?
C49 C50 C45 124.6(11) . . ?
C45 C50 H50 117.7 . . ?
C50 C49 H49 121.5 . . ?
C48 C49 C50 116.9(9) . . ?
C48 C49 H49 121.5 . . ?
C49 C48 H48 118.2 . . ?
C49 C48 C47 123.6(10) . . ?
C47 C48 H48 118.2 . . ?
C48 C47 H47 121.0 . . ?
C46 C47 C48 117.9(10) . . ?
C46 C47 H47 121.0 . . ?
C47 C46 H46 118.4 . . ?
C47 C46 C45 123.3(11) . . ?
C45 C46 H46 118.4 . . ?
C50 C45 C23 116.1(12) . . ?
C50 C45 C46 113.7(13) . . ?
C46 C45 C23 130.1(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
O1 N2 C10 C9 -3.0(2) . . . . ?
O1 C2 C1 N1 122.10(12) . . . . ?
O1 C2 C1 C17 -60.95(16) . . . . ?
O1 C2 C3 C4 -121.21(12) . . . . ?
O1 C2 C3 C8 51.64(19) . . . . ?
F4 C35 C36 C37 179.83(14) . . . . ?
F3 C37 C36 C35 179.96(14) . . . . ?
F1 C15 C14 C13 179.93(15) . . . . ?
O2 N3 C32 C31 -1.3(2) . . . . ?
O2 C24 C23 N4 122.70(14) . . . . ?
O2 C24 C23 C39 -63.1(5) . . . . ?
O2 C24 C23 C45 -51.7(8) . . . . ?
F2 C13 C14 C15 -179.82(16) . . . . ?
N4 C26 C27 C28 173.49(16) . . . . ?
N4 C23 C39 C40 23.7(9) . . . . ?
N4 C23 C39 C44 -152.7(7) . . . . ?
N4 C23 C45 C50 37.4(16) . . . . ?
N4 C23 C45 C46 -138.6(14) . . . . ?
N1 C1 C17 C18 -145.31(14) . . . . ?
N1 C1 C17 C22 31.74(19) . . . . ?
N1 C4 C5 C6 172.78(16) . . . . ?
N2 O1 C2 C9 19.56(14) . . . . ?
N2 O1 C2 C1 140.44(12) . . . . ?
N2 O1 C2 C3 -108.33(12) . . . . ?
N3 O2 C24 C25 -114.91(13) . . . . ?
N3 O2 C24 C31 12.43(16) . . . . ?
N3 O2 C24 C23 134.53(13) . . . . ?
C9 C2 C1 N1 -121.66(13) . . . . ?
C9 C2 C1 C17 55.29(16) . . . . ?
C9 C2 C3 C4 119.55(13) . . . . ?
C9 C2 C3 C8 -67.6(2) . . . . ?
C9 C11 C16 C15 177.07(13) . . . . ?
C9 C11 C12 C13 -177.52(13) . . . . ?
C2 O1 N2 C10 -11.17(17) . . . . ?
C2 C9 C11 C16 98.18(15) . . . . ?
C2 C9 C11 C12 -83.86(16) . . . . ?
C2 C9 C10 N2 14.51(18) . . . . ?
C2 C1 C17 C18 37.99(18) . . . . ?
C2 C1 C17 C22 -144.96(14) . . . . ?
C2 C3 C4 N1 -0.65(16) . . . . ?
C2 C3 C4 C5 173.86(14) . . . . ?
C2 C3 C8 C7 -171.16(15) . . . . ?
C1 N1 C4 C3 3.83(16) . . . . ?
C1 N1 C4 C5 -170.34(15) . . . . ?
C1 C2 C3 C4 -2.19(13) . . . . ?
C1 C2 C3 C8 170.67(15) . . . . ?
C1 C17 C18 C19 175.82(13) . . . . ?
C1 C17 C22 C21 -176.54(16) . . . . ?
C33 C31 C24 O2 -138.18(12) . . . . ?
C33 C31 C24 C25 -15.15(17) . . . . ?
C33 C31 C24 C23 100.32(14) . . . . ?
C33 C31 C32 N3 133.36(16) . . . . ?
C33 C34 C35 F4 -179.44(13) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C33 C38 C37 F3 -179.44(13) . . . . ?
C33 C38 C37 C36 1.5(2) . . . . ?
C11 C9 C2 O1 -147.22(11) . . . . ?
C11 C9 C2 C1 91.20(14) . . . . ?
C11 C9 C2 C3 -24.65(17) . . . . ?
C11 C9 C10 N2 142.02(15) . . . . ?
C11 C16 C15 F1 -179.31(14) . . . . ?
C11 C16 C15 C14 0.7(3) . . . . ?
C11 C12 C13 F2 179.61(14) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C17 C18 C19 C20 1.4(2) . . . . ?
C18 C17 C22 C21 0.6(2) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C22 C17 C18 C19 -1.2(2) . . . . ?
C3 C2 C1 N1 4.85(14) . . . . ?
C3 C2 C1 C17 -178.20(12) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C8 C7 C6 -1.0(3) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C25 C24 C23 N4 5.63(17) . . . . ?
C25 C24 C23 C39 179.9(5) . . . . ?
C25 C24 C23 C45 -168.7(8) . . . . ?
C25 C30 C29 C28 -0.9(3) . . . . ?
C26 N4 C23 C24 -5.25(18) . . . . ?
C26 N4 C23 C39 179.8(4) . . . . ?
C26 N4 C23 C45 168.2(9) . . . . ?
C26 C25 C24 O2 -121.47(13) . . . . ?
C26 C25 C24 C31 118.53(13) . . . . ?
C26 C25 C24 C23 -3.60(15) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
C26 C27 C28 C29 1.7(3) . . . . ?
C31 C33 C34 C35 -179.44(13) . . . . ?
C31 C33 C38 C37 178.57(13) . . . . ?
C31 C24 C23 N4 -119.85(14) . . . . ?
C31 C24 C23 C39 54.4(5) . . . . ?
C31 C24 C23 C45 65.8(8) . . . . ?
C16 C11 C12 C13 0.5(2) . . . . ?
C16 C15 C14 C13 -0.1(3) . . . . ?
C24 O2 N3 C32 -7.51(19) . . . . ?
C24 C25 C26 N4 1.02(17) . . . . ?
C24 C25 C26 C27 176.77(15) . . . . ?
C24 C25 C30 C29 -174.50(17) . . . . ?
C24 C31 C32 N3 8.55(18) . . . . ?
C24 C23 C39 C40 -150.4(5) . . . . ?
C24 C23 C39 C44 33.3(10) . . . . ?
C24 C23 C45 C50 -149.3(9) . . . . ?
C24 C23 C45 C46 34.7(18) . . . . ?
C23 N4 C26 C25 2.67(19) . . . . ?
C23 N4 C26 C27 -172.82(16) . . . . ?
C23 C39 C40 C41 -175.5(6) . . . . ?
C23 C39 C44 C43 174.8(7) . . . . ?
C34 C33 C31 C24 114.23(14) . . . . ?
C34 C33 C31 C32 -2.0(2) . . . . ?
C34 C33 C38 C37 -1.0(2) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C4 N1 C1 C2 -5.39(15) . . . . ?
C4 N1 C1 C17 177.55(12) . . . . ?
C4 C3 C8 C7 0.8(2) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C38 C33 C31 C24 -65.32(16) . . . . ?
C38 C33 C31 C32 178.49(13) . . . . ?
C38 C33 C34 C35 0.1(2) . . . . ?
C38 C37 C36 C35 -0.9(2) . . . . ?
C12 C11 C16 C15 -0.9(2) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C10 C9 C2 O1 -19.16(13) . . . . ?
C10 C9 C2 C1 -140.74(12) . . . . ?
C10 C9 C2 C3 103.41(13) . . . . ?
C10 C9 C11 C16 -19.95(19) . . . . ?
C10 C9 C11 C12 158.00(13) . . . . ?
C32 C31 C24 O2 -11.85(14) . . . . ?
C32 C31 C24 C25 111.18(13) . . . . ?
C32 C31 C24 C23 -133.35(12) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C39 C40 C41 C42 0.5(10) . . . . ?
C40 C39 C44 C43 -1.5(14) . . . . ?
C40 C41 C42 C43 -0.8(11) . . . . ?
C41 C42 C43 C44 0.0(12) . . . . ?
C42 C43 C44 C39 1.1(13) . . . . ?
C44 C39 C40 C41 0.7(12) . . . . ?
C30 C25 C26 N4 -175.48(14) . . . . ?
C30 C25 C26 C27 0.3(2) . . . . ?
C30 C25 C24 O2 54.5(2) . . . . ?
C30 C25 C24 C31 -65.5(2) . . . . ?
C30 C25 C24 C23 172.38(17) . . . . ?
C8 C3 C4 N1 -174.40(13) . . . . ?
C8 C3 C4 C5 0.1(2) . . . . ?
C8 C7 C6 C5 0.2(3) . . . . ?
C50 C49 C48 C47 0.6(16) . . . . ?
C49 C50 C45 C23 -176.0(9) . . . . ?
C49 C50 C45 C46 0.7(19) . . . . ?
C49 C48 C47 C46 -0.8(18) . . . . ?
C48 C47 C46 C45 1(2) . . . . ?
C47 C46 C45 C23 175.1(12) . . . . ?
C47 C46 C45 C50 -1(2) . . . . ?
C45 C50 C49 C48 -0.5(17) . . . . ?

_olex2_date_sample_data_collection 2020-07-22
_olex2_exptl_crystal_mounting_method 
'Mounted on the glass stick by acrylic glue'
_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.727
