# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_exp_3737_auto
_database_code_depnum_ccdc_archive 'CCDC 2308679'
loop_
_audit_author_name
_audit_author_address
HeYingying
;East China Normal University
China
;
_audit_update_record             
;
2023-11-17 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 F3 N O5'
_chemical_formula_sum            'C25 H20 F3 N O5'
_chemical_formula_weight         471.42
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           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                   8.2517(2)
_cell_length_b                   20.7292(7)
_cell_length_c                   13.3563(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.561(3)
_cell_angle_gamma                90
_cell_volume                     2229.93(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      72.1830
_cell_measurement_theta_min      3.3810
_shelx_estimated_absorpt_T_max   0.844
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
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    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23442
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -10.00   1.00    2.00    --    0.00 -77.00 150.00   26
  2  ω     -9.00  24.00   1.00    2.00    --    0.00 -37.00   0.00   33
  3  ω    -89.00 -38.00   1.00    2.00    --    0.00 -37.00   0.00   51
  4  ω    -89.00 -27.00   1.00    2.00    --    0.00 -77.00  90.00   62
  5  ω    -14.00  33.00   1.00    2.00    --    0.00 -77.00  90.00   47
  6  ω    -56.00  20.00   1.00    2.00    --    0.00 -37.00-150.00   76
  7  ω     86.00 158.00   1.00    4.00    --   92.10  45.00  30.00   72
  8  ω     58.00 128.00   1.00    4.00    --   92.10 -82.00 120.00   70
  9  ω     59.00 116.00   1.00    4.00    --   92.10 -61.00 120.00   57
 10  ω      3.00 120.00   1.00    4.00    --   92.10 -61.00   0.00  117
 11  ω     78.00 104.00   1.00    4.00    --   92.10 -61.00-180.00   26
 12  ω     77.00 103.00   1.00    4.00    --   92.10 -82.00 -90.00   26
 13  ω     50.00  76.00   1.00    4.00    --   92.10 -82.00 -60.00   26
 14  ω     79.00 104.00   1.00    4.00    --   92.10 -82.00 -60.00   25
 15  ω     10.00  35.00   1.00    4.00    --   92.10 -82.00 120.00   25
 16  ω     61.00 128.00   1.00    4.00    --   92.10 -82.00-150.00   67
 17  ω      5.00  30.00   1.00    4.00    --   92.10 -82.00-150.00   25
 18  ω     21.00  47.00   1.00    4.00    --   92.10 -61.00-180.00   26
 19  ω     94.00 120.00   1.00    4.00    --   92.10 -82.00  60.00   26
 20  ω      3.00 118.00   1.00    4.00    --   92.10 -45.00 120.00  115
 21  ω      6.00  68.00   1.00    4.00    --   92.10 -45.00-120.00   62
 22  ω     77.00 107.00   1.00    4.00    --   92.10 -45.00-120.00   30
 23  ω      3.00 127.00   1.00    4.00    --   92.10 -82.00   0.00  124
 24  ω     97.00 175.00   1.00    4.00    --   92.10  45.00 -60.00   78
 25  ω      5.00  44.00   1.00    4.00    --   92.10 -61.00 120.00   39
 26  ω     91.00 182.00   1.00    4.00    --   92.10  45.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0758011000
_diffrn_orient_matrix_UB_12      0.0589812000
_diffrn_orient_matrix_UB_13      -0.0431445000
_diffrn_orient_matrix_UB_21      0.0453929000
_diffrn_orient_matrix_UB_22      0.0295396000
_diffrn_orient_matrix_UB_23      0.1083810000
_diffrn_orient_matrix_UB_31      0.1694504000
_diffrn_orient_matrix_UB_32      -0.0342951000
_diffrn_orient_matrix_UB_33      0.0192672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.690
_reflns_Friedel_fraction_max     0.690
_reflns_number_gt                5476
_reflns_number_total             6757
_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 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 1682 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         6757
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0744
_refine_ls_restrained_S_all      1.098
_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)+(0.1169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2167
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-C32
 1.42 with sigma of 0.01
 O6-C28
 1.42 with sigma of 0.01
 H29-H32B
 1.9 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3A), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C20(H20), C22(H22), C23(H23), C24(H24), N2(H2A), C26(H26), C27(H27),
 C29(H29), C30(H30), C36(H36), C37(H37), C38(H38), C39(H39), C45(H45), C47(H47),
  C48(H48), C49(H49)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C32(H32A,H32B,H32C), C43(H43A,H43B,H43C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O9(H9)
;
_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 0.5564(10) 0.3220(5) 0.9562(5) 0.144(4) Uani 1 1 d . . . . .
F2 F 0.4646(8) 0.2423(3) 1.0156(5) 0.108(2) Uani 1 1 d . . . . .
F3 F 0.3266(6) 0.3280(3) 0.9986(4) 0.098(2) Uani 1 1 d . . . . .
O1 O 0.8551(8) 0.7885(3) 1.3267(5) 0.0737(17) Uani 1 1 d . . . . .
O2 O 0.9290(5) 0.4599(3) 1.0063(3) 0.0472(12) Uani 1 1 d . . . . .
O3 O 0.7257(5) 0.4901(2) 1.3854(3) 0.0397(10) Uani 1 1 d . . . . .
H3 H 0.662565 0.516702 1.405196 0.060 Uiso 1 1 calc R U . . .
O4 O 0.4555(5) 0.5487(3) 1.3062(3) 0.0484(11) Uani 1 1 d . . . . .
O5 O 0.4673(4) 0.5267(2) 1.1437(3) 0.0422(11) Uani 1 1 d . . . . .
N1 N 0.8036(5) 0.5088(3) 1.1249(4) 0.0349(11) Uani 1 1 d . . . . .
H1 H 0.718973 0.525203 1.080564 0.042 Uiso 1 1 calc R U . . .
C1 C 0.8375(6) 0.5903(3) 1.2617(4) 0.0347(13) Uani 1 1 d . . . . .
C2 C 0.9008(8) 0.6109(3) 1.3611(5) 0.0431(15) Uani 1 1 d . . . . .
H2 H 0.940789 0.579970 1.413119 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9069(8) 0.6770(4) 1.3864(6) 0.0516(18) Uani 1 1 d . . . . .
H3A H 0.949257 0.690072 1.455329 0.062 Uiso 1 1 calc R U . . .
C4 C 0.8521(9) 0.7224(4) 1.3126(6) 0.0496(17) Uani 1 1 d . . . . .
C5 C 0.7843(10) 0.7019(4) 1.2135(6) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.741752 0.732838 1.162047 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7777(8) 0.6376(4) 1.1887(5) 0.0483(17) Uani 1 1 d . . . . .
H6 H 0.731288 0.625006 1.120072 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9278(15) 0.8107(5) 1.4256(7) 0.088(3) Uani 1 1 d . . . . .
H7A H 0.930304 0.857976 1.425692 0.132 Uiso 1 1 calc R U . . .
H7B H 1.041306 0.794040 1.446041 0.132 Uiso 1 1 calc R U . . .
H7C H 0.862417 0.795602 1.474097 0.132 Uiso 1 1 calc R U . . .
C8 C 0.8267(6) 0.5184(3) 1.2349(4) 0.0338(13) Uani 1 1 d . . . . .
C9 C 0.9873(7) 0.4804(3) 1.2737(5) 0.0367(14) Uani 1 1 d . . . . .
C10 C 1.0734(6) 0.4668(3) 1.3729(5) 0.0388(14) Uani 1 1 d . . . . .
H10 H 1.039404 0.484246 1.430797 0.047 Uiso 1 1 calc R U . . .
C11 C 1.2127(7) 0.4261(4) 1.3844(5) 0.0443(16) Uani 1 1 d . . . . .
H11 H 1.273534 0.416041 1.451468 0.053 Uiso 1 1 calc R U . . .
C12 C 1.2634(7) 0.4004(4) 1.3010(5) 0.0478(17) Uani 1 1 d . . . . .
H12 H 1.358789 0.373515 1.311349 0.057 Uiso 1 1 calc R U . . .
C13 C 1.1755(7) 0.4137(4) 1.2016(5) 0.0436(15) Uani 1 1 d . . . . .
H13 H 1.208469 0.396000 1.143580 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0382(6) 0.4538(3) 1.1907(4) 0.0370(14) Uani 1 1 d . . . . .
C15 C 0.9212(6) 0.4728(3) 1.0957(4) 0.0361(14) Uani 1 1 d . . . . .
C16 C 0.6825(6) 0.4851(3) 1.2772(4) 0.0343(13) Uani 1 1 d . . . . .
C17 C 0.5199(7) 0.5236(3) 1.2436(5) 0.0386(14) Uani 1 1 d . . . . .
C18 C 0.3244(7) 0.5671(4) 1.1039(5) 0.0466(16) Uani 1 1 d . . . . .
H18A H 0.304390 0.568427 1.028900 0.070 Uiso 1 1 calc R U . . .
H18B H 0.345598 0.610874 1.131385 0.070 Uiso 1 1 calc R U . . .
H18C H 0.226598 0.549337 1.124645 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6614(6) 0.4133(3) 1.2486(4) 0.0332(13) Uani 1 1 d . . . . .
C20 C 0.5870(7) 0.3925(3) 1.1501(5) 0.0393(14) Uani 1 1 d . . . . .
H20 H 0.550721 0.423136 1.097056 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5659(7) 0.3266(4) 1.1295(6) 0.0481(17) Uani 1 1 d . . . . .
C22 C 0.6179(9) 0.2817(4) 1.2057(6) 0.0576(19) Uani 1 1 d . . . . .
H22 H 0.599302 0.237065 1.192000 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6970(9) 0.3023(4) 1.3018(6) 0.0555(18) Uani 1 1 d . . . . .
H23 H 0.737178 0.271502 1.353947 0.067 Uiso 1 1 calc R U . . .
C24 C 0.7189(7) 0.3678(4) 1.3236(5) 0.0457(16) Uani 1 1 d . . . . .
H24 H 0.773590 0.381330 1.390318 0.055 Uiso 1 1 calc R U . . .
C25 C 0.4815(9) 0.3066(4) 1.0240(6) 0.0532(18) Uani 1 1 d . . . . .
F4 F 1.0037(8) 0.6587(4) 1.0278(4) 0.109(2) Uani 1 1 d . . . . .
F5 F 1.1923(6) 0.6973(3) 0.9686(4) 0.0885(18) Uani 1 1 d . . . . .
F6 F 1.0020(11) 0.7591(4) 0.9907(6) 0.153(4) Uani 1 1 d . . . . .
O6 O 0.6250(12) 0.2400(3) 0.6008(6) 0.106(3) Uani 1 1 d D . . . .
O7 O 1.0258(5) 0.4858(2) 0.8093(3) 0.0443(11) Uani 1 1 d . . . . .
O8 O 1.0313(5) 0.4716(2) 0.6438(3) 0.0480(11) Uani 1 1 d . . . . .
O9 O 0.7688(5) 0.5384(2) 0.5749(3) 0.0392(10) Uani 1 1 d . . . . .
H9 H 0.834281 0.515324 0.550369 0.059 Uiso 1 1 calc R U . . .
O10 O 0.5670(5) 0.5599(3) 0.9543(3) 0.0461(12) Uani 1 1 d . . . . .
N2 N 0.6912(5) 0.5114(3) 0.8350(3) 0.0344(11) Uani 1 1 d . . . . .
H2A H 0.775293 0.493984 0.878618 0.041 Uiso 1 1 calc R U . . .
C26 C 0.5948(8) 0.4141(4) 0.5924(5) 0.0465(16) Uani 1 1 d . . . . .
H26 H 0.560081 0.446097 0.541270 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5851(9) 0.3490(4) 0.5642(6) 0.0570(19) Uani 1 1 d . . . . .
H27 H 0.542602 0.336907 0.494826 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6374(12) 0.3026(4) 0.6377(8) 0.069(2) Uani 1 1 d D . . . .
C29 C 0.6985(13) 0.3194(4) 0.7392(7) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.733992 0.287281 0.789952 0.085 Uiso 1 1 calc DR U . . .
C30 C 0.7064(10) 0.3846(4) 0.7649(6) 0.0560(19) Uani 1 1 d . . . . .
H30 H 0.749393 0.396448 0.834302 0.067 Uiso 1 1 calc R U . . .
C31 C 0.6543(7) 0.4330(3) 0.6936(5) 0.0407(15) Uani 1 1 d . . . . .
C32 C 0.664(2) 0.1899(5) 0.6761(10) 0.131(6) Uani 1 1 d D . . . .
H32A H 0.592612 0.152487 0.653943 0.196 Uiso 1 1 calc R U . . .
H32B H 0.644926 0.205713 0.741826 0.196 Uiso 1 1 calc DR U . . .
H32C H 0.780472 0.177422 0.684225 0.196 Uiso 1 1 calc R U . . .
C33 C 0.6670(6) 0.5037(3) 0.7235(4) 0.0343(13) Uani 1 1 d . . . . .
C34 C 0.5740(6) 0.5473(3) 0.8651(4) 0.0359(13) Uani 1 1 d . . . . .
C35 C 0.4573(7) 0.5675(3) 0.7704(5) 0.0372(14) Uani 1 1 d . . . . .
C36 C 0.3199(7) 0.6075(3) 0.7613(5) 0.0410(14) Uani 1 1 d . . . . .
H36 H 0.286384 0.623749 0.820123 0.049 Uiso 1 1 calc R U . . .
C37 C 0.2338(7) 0.6226(4) 0.6636(5) 0.0463(17) Uani 1 1 d . . . . .
H37 H 0.139296 0.649936 0.654598 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2837(7) 0.5984(4) 0.5785(5) 0.0450(16) Uani 1 1 d . . . . .
H38 H 0.222520 0.609449 0.511924 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4212(7) 0.5582(3) 0.5880(5) 0.0417(15) Uani 1 1 d . . . . .
H39 H 0.454264 0.541780 0.529086 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5087(6) 0.5429(3) 0.6862(4) 0.0361(13) Uani 1 1 d . . . . .
C41 C 0.8156(7) 0.5373(3) 0.6829(4) 0.0337(13) Uani 1 1 d . . . . .
C42 C 0.9715(7) 0.4948(3) 0.7098(5) 0.0370(13) Uani 1 1 d . . . . .
C43 C 1.1626(8) 0.4406(4) 0.8402(6) 0.0550(19) Uani 1 1 d . . . . .
H43A H 1.257215 0.454749 0.812333 0.082 Uiso 1 1 calc R U . . .
H43B H 1.127366 0.397594 0.813769 0.082 Uiso 1 1 calc R U . . .
H43C H 1.195150 0.439150 0.915213 0.082 Uiso 1 1 calc R U . . .
C44 C 0.8401(6) 0.6073(3) 0.7207(5) 0.0359(13) Uani 1 1 d . . . . .
C45 C 0.9197(6) 0.6227(3) 0.8207(5) 0.0379(14) Uani 1 1 d . . . . .
H45 H 0.961763 0.589252 0.867802 0.045 Uiso 1 1 calc R U . . .
C46 C 0.9386(7) 0.6872(4) 0.8525(6) 0.0494(18) Uani 1 1 d . . . . .
C47 C 0.8767(9) 0.7357(4) 0.7836(7) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.889473 0.779509 0.804671 0.072 Uiso 1 1 calc R U . . .
C48 C 0.7975(10) 0.7210(4) 0.6855(7) 0.064(2) Uani 1 1 d . . . . .
H48 H 0.755242 0.754675 0.638786 0.077 Uiso 1 1 calc R U . . .
C49 C 0.7782(8) 0.6567(4) 0.6534(6) 0.0464(16) Uani 1 1 d . . . . .
H49 H 0.722381 0.646881 0.585100 0.056 Uiso 1 1 calc R U . . .
C50 C 1.0309(9) 0.7012(4) 0.9588(7) 0.059(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C25 1.245(10) . ?
F2 C25 1.341(10) . ?
F3 C25 1.326(8) . ?
O1 C4 1.383(9) . ?
O1 C7 1.404(10) . ?
O2 C15 1.238(7) . ?
O3 H3 0.8400 . ?
O3 C16 1.415(7) . ?
O4 C17 1.202(8) . ?
O5 C17 1.312(7) . ?
O5 C18 1.451(7) . ?
N1 H1 0.8800 . ?
N1 C8 1.454(7) . ?
N1 C15 1.347(8) . ?
C1 C2 1.384(9) . ?
C1 C6 1.395(9) . ?
C1 C8 1.531(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.367(10) . ?
C4 C5 1.387(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(11) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.532(8) . ?
C8 C16 1.583(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.383(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(9) . ?
C14 C15 1.471(7) . ?
C16 C17 1.542(8) . ?
C16 C19 1.538(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.393(8) . ?
C19 C24 1.381(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(10) . ?
C21 C22 1.376(11) . ?
C21 C25 1.488(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(11) . ?
C24 H24 0.9500 . ?
F4 C50 1.328(11) . ?
F5 C50 1.311(9) . ?
F6 C50 1.312(10) . ?
O6 C28 1.386(9) . ?
O6 C32 1.432(10) . ?
O7 C42 1.320(7) . ?
O7 C43 1.456(7) . ?
O8 C42 1.200(7) . ?
O9 H9 0.8400 . ?
O9 C41 1.411(6) . ?
O10 C34 1.233(7) . ?
N2 H2A 0.8800 . ?
N2 C33 1.468(7) . ?
N2 C34 1.349(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.399(11) . ?
C26 C31 1.390(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(12) . ?
C28 C29 1.383(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(10) . ?
C31 C33 1.517(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C40 1.526(8) . ?
C33 C41 1.604(8) . ?
C34 C35 1.474(8) . ?
C35 C36 1.388(9) . ?
C35 C40 1.383(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(8) . ?
C41 C42 1.536(8) . ?
C41 C44 1.534(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.391(8) . ?
C44 C49 1.386(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.400(9) . ?
C46 C47 1.384(11) . ?
C46 C50 1.487(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.365(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.399(11) . ?
C49 H49 0.9500 . ?

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
C4 O1 C7 116.4(7) . . ?
C16 O3 H3 109.5 . . ?
C17 O5 C18 117.6(5) . . ?
C8 N1 H1 122.4 . . ?
C15 N1 H1 122.4 . . ?
C15 N1 C8 115.1(4) . . ?
C2 C1 C6 117.2(6) . . ?
C2 C1 C8 121.0(6) . . ?
C6 C1 C8 121.8(5) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3A 119.8 . . ?
O1 C4 C5 115.2(7) . . ?
C3 C4 O1 126.2(7) . . ?
C3 C4 C5 118.6(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C1 111.0(5) . . ?
N1 C8 C9 100.6(4) . . ?
N1 C8 C16 110.9(4) . . ?
C1 C8 C9 114.8(4) . . ?
C1 C8 C16 110.6(5) . . ?
C9 C8 C16 108.5(5) . . ?
C10 C9 C8 130.7(6) . . ?
C14 C9 C8 109.0(5) . . ?
C14 C9 C10 120.1(6) . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.5(6) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(6) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.6(6) . . ?
C14 C13 H13 121.2 . . ?
C9 C14 C13 122.5(5) . . ?
C9 C14 C15 109.2(5) . . ?
C13 C14 C15 128.2(6) . . ?
O2 C15 N1 126.2(5) . . ?
O2 C15 C14 127.7(5) . . ?
N1 C15 C14 106.1(5) . . ?
O3 C16 C8 106.9(4) . . ?
O3 C16 C17 105.7(5) . . ?
O3 C16 C19 108.3(5) . . ?
C17 C16 C8 110.1(5) . . ?
C19 C16 C8 112.8(5) . . ?
C19 C16 C17 112.6(4) . . ?
O4 C17 O5 126.1(6) . . ?
O4 C17 C16 120.6(5) . . ?
O5 C17 C16 113.3(5) . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 122.5(5) . . ?
C24 C19 C16 118.5(5) . . ?
C24 C19 C20 119.0(6) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C25 118.2(7) . . ?
C22 C21 C20 120.6(7) . . ?
C22 C21 C25 121.2(7) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(8) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(8) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 120.4(6) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
F1 C25 F2 104.6(8) . . ?
F1 C25 F3 109.3(8) . . ?
F1 C25 C21 114.4(7) . . ?
F2 C25 C21 112.0(7) . . ?
F3 C25 F2 103.6(6) . . ?
F3 C25 C21 112.1(6) . . ?
C28 O6 C32 116.1(8) . . ?
C42 O7 C43 116.6(5) . . ?
C41 O9 H9 109.5 . . ?
C33 N2 H2A 122.8 . . ?
C34 N2 H2A 122.8 . . ?
C34 N2 C33 114.4(4) . . ?
C27 C26 H26 119.3 . . ?
C31 C26 H26 119.3 . . ?
C31 C26 C27 121.4(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(7) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 O6 114.4(8) . . ?
C27 C28 C29 121.0(8) . . ?
C29 C28 O6 124.6(9) . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(8) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 118.6 . . ?
C31 C30 C29 122.8(8) . . ?
C31 C30 H30 118.6 . . ?
C26 C31 C33 121.2(6) . . ?
C30 C31 C26 117.2(7) . . ?
C30 C31 C33 121.6(6) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C31 111.0(5) . . ?
N2 C33 C40 101.1(5) . . ?
N2 C33 C41 110.5(4) . . ?
C31 C33 C40 115.0(5) . . ?
C31 C33 C41 110.2(5) . . ?
C40 C33 C41 108.7(5) . . ?
O10 C34 N2 126.3(5) . . ?
O10 C34 C35 127.5(6) . . ?
N2 C34 C35 106.1(5) . . ?
C36 C35 C34 127.8(6) . . ?
C40 C35 C34 109.5(5) . . ?
C40 C35 C36 122.6(6) . . ?
C35 C36 H36 121.3 . . ?
C37 C36 C35 117.5(6) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.7(6) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 121.0 . . ?
C38 C39 C40 118.0(6) . . ?
C40 C39 H39 121.0 . . ?
C35 C40 C33 108.9(5) . . ?
C35 C40 C39 119.6(6) . . ?
C39 C40 C33 131.4(6) . . ?
O9 C41 C33 107.0(4) . . ?
O9 C41 C42 106.1(5) . . ?
O9 C41 C44 108.0(5) . . ?
C42 C41 C33 109.5(5) . . ?
C44 C41 C33 110.8(5) . . ?
C44 C41 C42 115.0(5) . . ?
O7 C42 C41 113.5(5) . . ?
O8 C42 O7 125.4(6) . . ?
O8 C42 C41 121.0(5) . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C41 122.3(6) . . ?
C49 C44 C41 118.8(6) . . ?
C49 C44 C45 118.9(6) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C50 118.4(7) . . ?
C47 C46 C45 119.4(7) . . ?
C47 C46 C50 122.1(7) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.5(7) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(8) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 C48 120.3(7) . . ?
C44 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
F4 C50 C46 113.9(7) . . ?
F5 C50 F4 102.2(7) . . ?
F5 C50 C46 112.4(6) . . ?
F6 C50 F4 108.1(9) . . ?
F6 C50 F5 106.0(7) . . ?
F6 C50 C46 113.3(7) . . ?

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 C4 C5 C6 178.4(8) . . . . ?
O3 C16 C17 O4 -1.7(8) . . . . ?
O3 C16 C17 O5 176.6(5) . . . . ?
O3 C16 C19 C20 166.7(5) . . . . ?
O3 C16 C19 C24 -13.4(7) . . . . ?
N1 C8 C9 C10 -175.7(6) . . . . ?
N1 C8 C9 C14 -0.5(6) . . . . ?
N1 C8 C16 O3 173.0(5) . . . . ?
N1 C8 C16 C17 -72.7(6) . . . . ?
N1 C8 C16 C19 54.0(6) . . . . ?
C1 C2 C3 C4 -0.9(11) . . . . ?
C1 C8 C9 C10 65.0(9) . . . . ?
C1 C8 C9 C14 -119.8(6) . . . . ?
C1 C8 C16 O3 -63.4(6) . . . . ?
C1 C8 C16 C17 50.9(6) . . . . ?
C1 C8 C16 C19 177.6(4) . . . . ?
C2 C1 C6 C5 1.3(10) . . . . ?
C2 C1 C8 N1 -163.3(5) . . . . ?
C2 C1 C8 C9 -50.0(8) . . . . ?
C2 C1 C8 C16 73.1(6) . . . . ?
C2 C3 C4 O1 -178.3(7) . . . . ?
C2 C3 C4 C5 2.7(11) . . . . ?
C3 C4 C5 C6 -2.5(12) . . . . ?
C4 C5 C6 C1 0.5(13) . . . . ?
C6 C1 C2 C3 -1.1(10) . . . . ?
C6 C1 C8 N1 19.6(7) . . . . ?
C6 C1 C8 C9 132.9(6) . . . . ?
C6 C1 C8 C16 -104.0(6) . . . . ?
C7 O1 C4 C3 2.8(12) . . . . ?
C7 O1 C4 C5 -178.1(8) . . . . ?
C8 N1 C15 O2 -177.9(6) . . . . ?
C8 N1 C15 C14 0.7(7) . . . . ?
C8 C1 C2 C3 -178.4(6) . . . . ?
C8 C1 C6 C5 178.6(7) . . . . ?
C8 C9 C10 C11 175.4(6) . . . . ?
C8 C9 C14 C13 -176.5(6) . . . . ?
C8 C9 C14 C15 1.0(7) . . . . ?
C8 C16 C17 O4 -116.8(7) . . . . ?
C8 C16 C17 O5 61.4(6) . . . . ?
C8 C16 C19 C20 -75.2(6) . . . . ?
C8 C16 C19 C24 104.7(6) . . . . ?
C9 C8 C16 O3 63.3(6) . . . . ?
C9 C8 C16 C17 177.7(5) . . . . ?
C9 C8 C16 C19 -55.6(6) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C9 C14 C15 O2 177.6(7) . . . . ?
C9 C14 C15 N1 -1.1(7) . . . . ?
C10 C9 C14 C13 -0.7(10) . . . . ?
C10 C9 C14 C15 176.7(6) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C11 C12 C13 C14 0.7(10) . . . . ?
C12 C13 C14 C9 0.0(10) . . . . ?
C12 C13 C14 C15 -176.9(6) . . . . ?
C13 C14 C15 O2 -5.2(11) . . . . ?
C13 C14 C15 N1 176.2(6) . . . . ?
C14 C9 C10 C11 0.7(9) . . . . ?
C15 N1 C8 C1 121.8(6) . . . . ?
C15 N1 C8 C9 -0.2(7) . . . . ?
C15 N1 C8 C16 -114.8(5) . . . . ?
C16 C8 C9 C10 -59.2(8) . . . . ?
C16 C8 C9 C14 116.0(5) . . . . ?
C16 C19 C20 C21 -177.7(5) . . . . ?
C16 C19 C24 C23 177.7(6) . . . . ?
C17 C16 C19 C20 50.2(7) . . . . ?
C17 C16 C19 C24 -129.9(6) . . . . ?
C18 O5 C17 O4 4.1(10) . . . . ?
C18 O5 C17 C16 -174.0(5) . . . . ?
C19 C16 C17 O4 116.3(7) . . . . ?
C19 C16 C17 O5 -65.4(7) . . . . ?
C19 C20 C21 C22 0.0(10) . . . . ?
C19 C20 C21 C25 178.3(6) . . . . ?
C20 C19 C24 C23 -2.4(9) . . . . ?
C20 C21 C22 C23 -2.5(11) . . . . ?
C20 C21 C25 F1 63.1(10) . . . . ?
C20 C21 C25 F2 -178.0(6) . . . . ?
C20 C21 C25 F3 -62.1(9) . . . . ?
C21 C22 C23 C24 2.5(12) . . . . ?
C22 C21 C25 F1 -118.6(10) . . . . ?
C22 C21 C25 F2 0.2(10) . . . . ?
C22 C21 C25 F3 116.2(8) . . . . ?
C22 C23 C24 C19 -0.1(11) . . . . ?
C24 C19 C20 C21 2.4(8) . . . . ?
C25 C21 C22 C23 179.3(7) . . . . ?
O6 C28 C29 C30 178.8(9) . . . . ?
O9 C41 C42 O7 -176.3(5) . . . . ?
O9 C41 C42 O8 2.0(8) . . . . ?
O9 C41 C44 C45 -166.0(5) . . . . ?
O9 C41 C44 C49 15.1(7) . . . . ?
O10 C34 C35 C36 3.4(11) . . . . ?
O10 C34 C35 C40 -179.6(6) . . . . ?
N2 C33 C40 C35 -0.4(6) . . . . ?
N2 C33 C40 C39 176.5(7) . . . . ?
N2 C33 C41 O9 -169.4(5) . . . . ?
N2 C33 C41 C42 76.0(6) . . . . ?
N2 C33 C41 C44 -51.9(6) . . . . ?
N2 C34 C35 C36 -177.0(6) . . . . ?
N2 C34 C35 C40 0.0(7) . . . . ?
C26 C27 C28 O6 -178.8(7) . . . . ?
C26 C27 C28 C29 0.5(12) . . . . ?
C26 C31 C33 N2 165.4(5) . . . . ?
C26 C31 C33 C40 51.5(8) . . . . ?
C26 C31 C33 C41 -71.9(6) . . . . ?
C27 C26 C31 C30 1.2(9) . . . . ?
C27 C26 C31 C33 179.1(6) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C28 C29 C30 C31 0.7(14) . . . . ?
C29 C30 C31 C26 -1.1(11) . . . . ?
C29 C30 C31 C33 -179.0(7) . . . . ?
C30 C31 C33 N2 -16.7(8) . . . . ?
C30 C31 C33 C40 -130.7(6) . . . . ?
C30 C31 C33 C41 106.0(7) . . . . ?
C31 C26 C27 C28 -0.9(11) . . . . ?
C31 C33 C40 C35 119.2(6) . . . . ?
C31 C33 C40 C39 -63.8(9) . . . . ?
C31 C33 C41 O9 67.5(5) . . . . ?
C31 C33 C41 C42 -47.1(6) . . . . ?
C31 C33 C41 C44 -175.0(4) . . . . ?
C32 O6 C28 C27 -174.5(10) . . . . ?
C32 O6 C28 C29 6.3(15) . . . . ?
C33 N2 C34 O10 179.3(6) . . . . ?
C33 N2 C34 C35 -0.3(7) . . . . ?
C33 C41 C42 O7 -61.1(7) . . . . ?
C33 C41 C42 O8 117.2(6) . . . . ?
C33 C41 C44 C45 77.0(6) . . . . ?
C33 C41 C44 C49 -101.9(6) . . . . ?
C34 N2 C33 C31 -122.0(6) . . . . ?
C34 N2 C33 C40 0.5(7) . . . . ?
C34 N2 C33 C41 115.4(6) . . . . ?
C34 C35 C36 C37 176.4(6) . . . . ?
C34 C35 C40 C33 0.2(7) . . . . ?
C34 C35 C40 C39 -177.1(6) . . . . ?
C35 C36 C37 C38 0.2(9) . . . . ?
C36 C35 C40 C33 177.5(6) . . . . ?
C36 C35 C40 C39 0.1(9) . . . . ?
C36 C37 C38 C39 0.0(10) . . . . ?
C37 C38 C39 C40 -0.1(10) . . . . ?
C38 C39 C40 C33 -176.6(6) . . . . ?
C38 C39 C40 C35 0.1(9) . . . . ?
C40 C33 C41 O9 -59.4(6) . . . . ?
C40 C33 C41 C42 -174.0(5) . . . . ?
C40 C33 C41 C44 58.1(6) . . . . ?
C40 C35 C36 C37 -0.2(9) . . . . ?
C41 C33 C40 C35 -116.7(5) . . . . ?
C41 C33 C40 C39 60.2(9) . . . . ?
C41 C44 C45 C46 -179.5(5) . . . . ?
C41 C44 C49 C48 179.6(6) . . . . ?
C42 C41 C44 C45 -47.8(8) . . . . ?
C42 C41 C44 C49 133.3(6) . . . . ?
C43 O7 C42 O8 -4.4(10) . . . . ?
C43 O7 C42 C41 173.8(5) . . . . ?
C44 C41 C42 O7 64.4(7) . . . . ?
C44 C41 C42 O8 -117.3(7) . . . . ?
C44 C45 C46 C47 0.2(10) . . . . ?
C44 C45 C46 C50 -177.4(6) . . . . ?
C45 C44 C49 C48 0.7(9) . . . . ?
C45 C46 C47 C48 0.2(11) . . . . ?
C45 C46 C50 F4 -37.5(9) . . . . ?
C45 C46 C50 F5 78.2(9) . . . . ?
C45 C46 C50 F6 -161.6(8) . . . . ?
C46 C47 C48 C49 -0.1(12) . . . . ?
C47 C46 C50 F4 145.0(8) . . . . ?
C47 C46 C50 F5 -99.4(9) . . . . ?
C47 C46 C50 F6 20.9(12) . . . . ?
C47 C48 C49 C44 -0.3(11) . . . . ?
C49 C44 C45 C46 -0.6(9) . . . . ?
C50 C46 C47 C48 177.7(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 2.890
_oxdiff_exptl_absorpt_empirical_full_min 0.113
