# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_dt-8-no
_database_code_depnum_ccdc_archive 'CCDC 2496422'
loop_
_audit_author_name
_audit_author_address
dvdf
;efretjh
China
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H33 F N2 O4'
_chemical_formula_sum            'C28 H33 F N2 O4'
_chemical_formula_weight         480.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O 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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.07456(8)
_cell_length_b                   19.22227(13)
_cell_length_c                   23.30686(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4961.52(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26088
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.2360
_cell_measurement_theta_min      2.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark colourless'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33378
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.374
_diffrn_reflns_theta_min         2.980
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  71.00   0.50    0.10    --   45.87 -79.00 -43.00  194
  2  ω    -25.00  29.00   0.50    0.10    --   45.87 -19.00  30.00  108
  3  ω    -25.00   7.00   0.50    0.10    --   45.87 -19.00 -30.00   64
  4  ω     27.00  53.00   0.50    0.16    --   99.00 -45.00-120.00   52
  5  ω     26.00  55.00   0.50    0.16    --   99.00 -61.00  60.00   58
  6  ω     27.00  52.00   0.50    0.16    --   99.00 -45.00 120.00   50
  7  ω     26.00  52.00   0.50    0.16    --   99.00 -51.00 165.00   52
  8  ω     39.00 107.00   0.50    0.16    --   99.00 -77.00 150.00  136
  9  ω     27.00  52.00   0.50    0.16    --   99.00 -45.00  30.00   50
 10  ω     27.00  52.00   0.50    0.16    --   99.00 -45.00-150.00   50
 11  ω    127.00 159.00   0.50    0.16    --   99.00  61.00-120.00   64
 12  ω     81.00 171.00   0.50    0.16    --   99.00  15.00  30.00  180
 13  ω     89.00 172.00   0.50    0.16    --   99.00  51.00 -48.00  166
 14  ω   -103.00 -76.00   0.50    0.16    --  -99.00  77.00  30.00   54
 15  ω    -69.00 -37.00   0.50    0.16    --  -99.00  77.00  30.00   64
 16  ω    -66.00 -26.00   0.50    0.16    --  -99.00  61.00   0.00   80
 17  ω    -64.00 -28.00   0.50    0.16    --  -99.00  61.00  30.00   72
 18  ω    -51.00 -26.00   0.50    0.16    --  -99.00  61.00  60.00   50
 19  ω    -79.00 -42.00   0.50    0.16    --  -99.00  79.00  80.00   74
 20  ω   -115.00 -88.00   0.50    0.16    --  -99.00  79.00  80.00   54
 21  ω    -56.00 -31.00   0.50    0.16    --  -99.00  51.00 -48.00   50
 22  ω    -21.00  27.00   0.50    0.10    --  -45.87  37.00-120.00   96
 23  ω    -12.00  14.00   0.50    0.10    --  -45.87  19.00 -90.00   52
 24  ω   -106.00 -76.00   0.50    0.16    --  -99.00  96.00 175.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0453334000
_diffrn_orient_matrix_UB_12      0.0648180000
_diffrn_orient_matrix_UB_13      -0.0323984000
_diffrn_orient_matrix_UB_21      0.0744395000
_diffrn_orient_matrix_UB_22      0.0215902000
_diffrn_orient_matrix_UB_23      0.0529155000
_diffrn_orient_matrix_UB_31      0.1083584000
_diffrn_orient_matrix_UB_32      -0.0419394000
_diffrn_orient_matrix_UB_33      -0.0228069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                9273
_reflns_number_total             9661
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 3945 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+0.7302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0718
_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 Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C28(H28), C38(H38), C41(H41), C47(H47), C50(H50)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C10(H10A,H10B), C13(H13A,H13B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C46(H46A,H46B), C49(H49A,H49B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C23(H23), C24(H24), C39(H39), C58(H58), C59(H59), C61(H61)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.10230(10) 0.14856(6) 0.71768(5) 0.0271(2) Uani 1 1 d . . . . .
O1 O 0.50077(12) 0.20813(7) 0.70498(6) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.32434(13) 0.20098(8) 0.74989(6) 0.0313(3) Uani 1 1 d . . . . .
O3 O 0.22416(11) 0.28462(6) 0.57652(5) 0.0188(3) Uani 1 1 d . . . . .
O4 O 0.42497(12) 0.20221(7) 0.54674(6) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.13597(14) 0.32816(8) 0.60618(6) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.31466(15) 0.11910(8) 0.59444(6) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.68031(16) 0.33367(9) 0.72045(8) 0.0186(4) Uani 1 1 d . . . . .
C2 C 0.81067(17) 0.36226(10) 0.72126(8) 0.0236(4) Uani 1 1 d . . . . .
H2A H 0.863330 0.328529 0.741368 0.028 Uiso 1 1 calc R U . . .
H2B H 0.840007 0.366347 0.681279 0.028 Uiso 1 1 calc R U . . .
C3 C 0.82200(17) 0.43314(11) 0.75061(9) 0.0267(4) Uani 1 1 d . . . . .
H3A H 0.796878 0.429282 0.791254 0.032 Uiso 1 1 calc R U . . .
H3B H 0.907145 0.448779 0.749621 0.032 Uiso 1 1 calc R U . . .
C4 C 0.74241(19) 0.48588(10) 0.71982(9) 0.0266(4) Uani 1 1 d . . . . .
H4A H 0.769433 0.490367 0.679502 0.032 Uiso 1 1 calc R U . . .
H4B H 0.751324 0.531886 0.738442 0.032 Uiso 1 1 calc R U . . .
C6 C 0.59223(16) 0.38931(9) 0.70072(7) 0.0176(4) Uani 1 1 d . . . . .
C7 C 0.50024(16) 0.37494(9) 0.66594(7) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.450962 0.413137 0.654952 0.020 Uiso 1 1 calc R U . . .
C8 C 0.46530(16) 0.30471(9) 0.64194(8) 0.0171(3) Uani 1 1 d . . . . .
H8 H 0.460461 0.308062 0.599188 0.021 Uiso 1 1 calc R U . . .
C9 C 0.55612(17) 0.24743(9) 0.65807(8) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.566730 0.215756 0.624407 0.023 Uiso 1 1 calc R U . . .
C10 C 0.67907(16) 0.27337(9) 0.67680(8) 0.0203(4) Uani 1 1 d . . . . .
H10A H 0.723807 0.288502 0.642208 0.024 Uiso 1 1 calc R U . . .
H10B H 0.723889 0.233766 0.693647 0.024 Uiso 1 1 calc R U . . .
C11 C 0.38350(17) 0.22451(10) 0.71172(8) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.34275(16) 0.27582(9) 0.66542(7) 0.0167(3) Uani 1 1 d . . . . .
C13 C 0.25937(16) 0.33127(10) 0.69190(8) 0.0191(4) Uani 1 1 d . . . . .
H13A H 0.195163 0.308342 0.714610 0.023 Uiso 1 1 calc R U . . .
H13B H 0.306483 0.361548 0.717967 0.023 Uiso 1 1 calc R U . . .
C14 C 0.20288(16) 0.37488(9) 0.64475(8) 0.0191(4) Uani 1 1 d . . . . .
H14 H 0.267209 0.399969 0.622881 0.023 Uiso 1 1 calc R U . . .
C15 C 0.10128(17) 0.42473(10) 0.65989(9) 0.0250(4) Uani 1 1 d . . . . .
H15A H 0.133087 0.468772 0.675895 0.030 Uiso 1 1 calc R U . . .
H15B H 0.044622 0.403622 0.687760 0.030 Uiso 1 1 calc R U . . .
C16 C 0.04007(18) 0.43663(10) 0.60130(10) 0.0281(4) Uani 1 1 d . . . . .
H16A H 0.066606 0.481225 0.584205 0.034 Uiso 1 1 calc R U . . .
H16B H -0.048907 0.437294 0.605381 0.034 Uiso 1 1 calc R U . . .
C17 C 0.08082(19) 0.37445(10) 0.56376(9) 0.0257(4) Uani 1 1 d . . . . .
H17A H 0.011188 0.351984 0.544628 0.031 Uiso 1 1 calc R U . . .
H17B H 0.140107 0.389142 0.534368 0.031 Uiso 1 1 calc R U . . .
C18 C 0.26847(16) 0.23569(9) 0.61759(7) 0.0172(4) Uani 1 1 d . . . . .
C19 C 0.34791(17) 0.18531(9) 0.58139(7) 0.0187(4) Uani 1 1 d . . . . .
C20 C 0.17397(17) 0.18630(9) 0.64173(7) 0.0174(4) Uani 1 1 d . . . . .
C21 C 0.06811(16) 0.19706(10) 0.67233(8) 0.0193(4) Uani 1 1 d . . . . .
H21 H 0.041853 0.242521 0.682332 0.023 Uiso 1 1 calc R U . . .
C22 C 0.00223(17) 0.13849(10) 0.68769(8) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.03525(17) 0.07175(10) 0.67394(8) 0.0234(4) Uani 1 1 d . . . . .
H23 H -0.013537 0.033507 0.685299 0.028 Uiso 1 1 calc R U . . .
C24 C 0.14136(18) 0.06082(10) 0.64307(8) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.166541 0.015230 0.632856 0.026 Uiso 1 1 calc R U . . .
C25 C 0.20880(17) 0.11845(9) 0.62778(8) 0.0188(4) Uani 1 1 d . . . . .
C26 C 0.36597(19) 0.05781(10) 0.56699(9) 0.0241(4) Uani 1 1 d . . . . .
H26A H 0.398796 0.026596 0.596346 0.036 Uiso 1 1 calc R U . . .
H26B H 0.430730 0.072020 0.540840 0.036 Uiso 1 1 calc R U . . .
H26C H 0.302907 0.033566 0.545301 0.036 Uiso 1 1 calc R U . . .
C27 C 0.55207(19) 0.47746(11) 0.78011(9) 0.0278(4) Uani 1 1 d . . . . .
H27A H 0.466271 0.465060 0.778960 0.042 Uiso 1 1 calc R U . . .
H27B H 0.560431 0.526750 0.790105 0.042 Uiso 1 1 calc R U . . .
H27C H 0.593182 0.448963 0.808992 0.042 Uiso 1 1 calc R U . . .
C28 C 0.60909(17) 0.46430(10) 0.72091(8) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.565758 0.494765 0.692884 0.026 Uiso 1 1 calc R U . . .
C29 C 0.64776(18) 0.30790(10) 0.78114(8) 0.0233(4) Uani 1 1 d . . . . .
H29A H 0.561477 0.296746 0.782747 0.035 Uiso 1 1 calc R U . . .
H29B H 0.666116 0.344387 0.809181 0.035 Uiso 1 1 calc R U . . .
H29C H 0.694994 0.266169 0.790080 0.035 Uiso 1 1 calc R U . . .
F2 F 0.75633(10) 0.39493(6) 0.57159(5) 0.0295(3) Uani 1 1 d . . . . .
O48 O 0.48294(13) 0.59283(7) 0.38790(6) 0.0274(3) Uani 1 1 d . . . . .
O55 O 0.31426(11) 0.53328(6) 0.55895(5) 0.0202(3) Uani 1 1 d . . . . .
O65 O 0.19540(13) 0.51150(7) 0.45208(6) 0.0284(3) Uani 1 1 d . . . . .
O68 O 0.63555(12) 0.56656(7) 0.44602(6) 0.0258(3) Uani 1 1 d . . . . .
N54 N 0.39475(14) 0.55772(8) 0.60389(7) 0.0198(3) Uani 1 1 d . . . . .
N64 N 0.33233(15) 0.42251(8) 0.45453(7) 0.0224(3) Uani 1 1 d . . . . .
C36 C 0.53147(18) 0.58236(9) 0.43994(8) 0.0222(4) Uani 1 1 d . . . . .
C37 C 0.43804(16) 0.59497(9) 0.48707(8) 0.0190(4) Uani 1 1 d . . . . .
C38 C 0.33982(17) 0.64012(9) 0.45608(8) 0.0204(4) Uani 1 1 d . . . . .
H38 H 0.258507 0.620584 0.465475 0.024 Uiso 1 1 calc R U . . .
C39 C 0.34039(17) 0.71649(10) 0.47159(8) 0.0220(4) Uani 1 1 d . . . . .
H39 H 0.306751 0.728407 0.507774 0.026 Uiso 1 1 calc R U . . .
C40 C 0.38274(16) 0.76880(10) 0.44019(8) 0.0212(4) Uani 1 1 d . . . . .
C41 C 0.38297(19) 0.84244(10) 0.46511(9) 0.0277(4) Uani 1 1 d . . . . .
H41 H 0.315150 0.845224 0.493341 0.033 Uiso 1 1 calc R U . . .
C42 C 0.36011(19) 0.89796(11) 0.41923(10) 0.0323(5) Uani 1 1 d . . . . .
H42A H 0.274591 0.895813 0.406992 0.039 Uiso 1 1 calc R U . . .
H42B H 0.374824 0.944586 0.435867 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4408(2) 0.88794(11) 0.36747(10) 0.0334(5) Uani 1 1 d . . . . .
H43A H 0.526592 0.890271 0.379319 0.040 Uiso 1 1 calc R U . . .
H43B H 0.425887 0.925429 0.339226 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4147(2) 0.81747(12) 0.34026(10) 0.0341(5) Uani 1 1 d . . . . .
H44A H 0.466811 0.811813 0.306063 0.041 Uiso 1 1 calc R U . . .
H44B H 0.329707 0.816743 0.327112 0.041 Uiso 1 1 calc R U . . .
C45 C 0.43563(18) 0.75526(11) 0.38095(8) 0.0243(4) Uani 1 1 d . . . . .
C46 C 0.3694(2) 0.69246(11) 0.35500(9) 0.0292(4) Uani 1 1 d . . . . .
H46A H 0.285339 0.706621 0.346414 0.035 Uiso 1 1 calc R U . . .
H46B H 0.408489 0.680717 0.318054 0.035 Uiso 1 1 calc R U . . .
C47 C 0.36523(18) 0.62725(11) 0.39146(8) 0.0259(4) Uani 1 1 d . . . . .
H47 H 0.302036 0.595297 0.375816 0.031 Uiso 1 1 calc R U . . .
C49 C 0.50192(17) 0.63137(9) 0.53772(8) 0.0198(4) Uani 1 1 d . . . . .
H49A H 0.579261 0.607484 0.545814 0.024 Uiso 1 1 calc R U . . .
H49B H 0.520241 0.680112 0.527115 0.024 Uiso 1 1 calc R U . . .
C50 C 0.42405(17) 0.63053(9) 0.59099(8) 0.0201(4) Uani 1 1 d . . . . .
H50 H 0.348061 0.657265 0.583854 0.024 Uiso 1 1 calc R U . . .
C51 C 0.47892(18) 0.65266(10) 0.64776(8) 0.0253(4) Uani 1 1 d . . . . .
H51A H 0.476202 0.703829 0.652384 0.030 Uiso 1 1 calc R U . . .
H51B H 0.563648 0.636735 0.651089 0.030 Uiso 1 1 calc R U . . .
C52 C 0.3972(2) 0.61606(10) 0.69226(9) 0.0263(4) Uani 1 1 d . . . . .
H52A H 0.446417 0.593640 0.722536 0.032 Uiso 1 1 calc R U . . .
H52B H 0.341483 0.649748 0.710438 0.032 Uiso 1 1 calc R U . . .
C53 C 0.32651(17) 0.56118(10) 0.65767(8) 0.0224(4) Uani 1 1 d . . . . .
H53A H 0.326042 0.515663 0.677540 0.027 Uiso 1 1 calc R U . . .
H53B H 0.242223 0.576240 0.650872 0.027 Uiso 1 1 calc R U . . .
C56 C 0.38597(16) 0.52249(9) 0.50817(8) 0.0193(4) Uani 1 1 d . . . . .
C57 C 0.44196(17) 0.40769(10) 0.48258(8) 0.0202(4) Uani 1 1 d . . . . .
C58 C 0.50661(19) 0.34628(10) 0.47961(8) 0.0231(4) Uani 1 1 d . . . . .
H58 H 0.478709 0.308061 0.457424 0.028 Uiso 1 1 calc R U . . .
C59 C 0.61440(18) 0.34258(10) 0.51043(8) 0.0236(4) Uani 1 1 d . . . . .
H59 H 0.662052 0.301499 0.509587 0.028 Uiso 1 1 calc R U . . .
C60 C 0.65073(17) 0.39932(10) 0.54208(8) 0.0227(4) Uani 1 1 d . . . . .
C61 C 0.58553(17) 0.46068(10) 0.54595(8) 0.0207(4) Uani 1 1 d . . . . .
H61 H 0.612920 0.498457 0.568785 0.025 Uiso 1 1 calc R U . . .
C62 C 0.47878(17) 0.46463(9) 0.51515(8) 0.0197(4) Uani 1 1 d . . . . .
C63 C 0.29154(17) 0.48742(10) 0.46734(8) 0.0212(4) Uani 1 1 d . . . . .
C67 C 0.26228(19) 0.37212(11) 0.42227(9) 0.0284(4) Uani 1 1 d . . . . .
H67A H 0.309218 0.356197 0.389132 0.043 Uiso 1 1 calc R U . . .
H67B H 0.187241 0.393800 0.408973 0.043 Uiso 1 1 calc R U . . .
H67C H 0.243079 0.332323 0.446919 0.043 Uiso 1 1 calc R U . . .
C69 C 0.5006(2) 0.85709(12) 0.49805(11) 0.0421(6) Uani 1 1 d . . . . .
H69A H 0.512186 0.821421 0.527588 0.063 Uiso 1 1 calc R U . . .
H69B H 0.495695 0.902975 0.516221 0.063 Uiso 1 1 calc R U . . .
H69C H 0.568919 0.856196 0.471325 0.063 Uiso 1 1 calc R U . . .
C70 C 0.57363(19) 0.74234(11) 0.38490(10) 0.0298(4) Uani 1 1 d . . . . .
H70A H 0.602253 0.721533 0.349008 0.045 Uiso 1 1 calc R U . . .
H70B H 0.590586 0.710681 0.416860 0.045 Uiso 1 1 calc R U . . .
H70C H 0.615245 0.786654 0.391340 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C22 1.366(2) . ?
O1 C9 1.464(2) . ?
O1 C11 1.346(2) . ?
O2 C11 1.194(2) . ?
O3 N1 1.4603(19) . ?
O3 C18 1.429(2) . ?
O4 C19 1.219(2) . ?
N1 C14 1.471(2) . ?
N1 C17 1.464(2) . ?
N2 C19 1.359(2) . ?
N2 C25 1.407(2) . ?
N2 C26 1.456(2) . ?
C1 C2 1.545(3) . ?
C1 C6 1.519(3) . ?
C1 C10 1.542(3) . ?
C1 C29 1.542(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C28 1.534(3) . ?
C6 C7 1.331(3) . ?
C6 C28 1.528(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.512(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.538(3) . ?
C8 C12 1.565(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.514(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(3) . ?
C12 C13 1.539(3) . ?
C12 C18 1.586(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.519(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.542(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.548(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.557(2) . ?
C18 C20 1.521(2) . ?
C20 C21 1.388(3) . ?
C20 C25 1.398(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 C23 1.372(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.538(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F2 C60 1.359(2) . ?
O48 C36 1.342(2) . ?
O48 C47 1.464(2) . ?
O55 N54 1.4533(19) . ?
O55 C56 1.440(2) . ?
O65 C63 1.214(2) . ?
O68 C36 1.200(2) . ?
N54 C50 1.468(2) . ?
N54 C53 1.465(2) . ?
N64 C57 1.408(3) . ?
N64 C63 1.360(2) . ?
N64 C67 1.451(2) . ?
C36 C37 1.528(3) . ?
C37 C38 1.568(3) . ?
C37 C49 1.544(2) . ?
C37 C56 1.586(2) . ?
C38 H38 1.0000 . ?
C38 C39 1.512(3) . ?
C38 C47 1.552(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.329(3) . ?
C40 C41 1.530(3) . ?
C40 C45 1.522(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.532(3) . ?
C41 C69 1.538(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.514(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.524(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.544(3) . ?
C45 C46 1.537(3) . ?
C45 C70 1.551(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.515(3) . ?
C47 H47 1.0000 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.512(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.517(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.546(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.542(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C56 C62 1.523(3) . ?
C56 C63 1.566(3) . ?
C57 C58 1.382(3) . ?
C57 C62 1.393(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(3) . ?
C60 C61 1.386(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

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
C11 O1 C9 111.76(14) . . ?
C18 O3 N1 106.85(12) . . ?
O3 N1 C14 107.59(13) . . ?
O3 N1 C17 107.93(14) . . ?
C17 N1 C14 104.59(14) . . ?
C19 N2 C25 110.95(15) . . ?
C19 N2 C26 123.61(16) . . ?
C25 N2 C26 124.11(15) . . ?
C6 C1 C2 110.70(15) . . ?
C6 C1 C10 108.90(15) . . ?
C6 C1 C29 110.73(15) . . ?
C10 C1 C2 106.48(15) . . ?
C29 C1 C2 108.76(15) . . ?
C29 C1 C10 111.20(15) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.51(16) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 109.55(16) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 C28 111.67(16) . . ?
H4A C4 H4B 107.9 . . ?
C28 C4 H4A 109.3 . . ?
C28 C4 H4B 109.3 . . ?
C1 C6 C28 119.52(16) . . ?
C7 C6 C1 121.99(16) . . ?
C7 C6 C28 118.49(16) . . ?
C6 C7 H7 116.3 . . ?
C6 C7 C8 127.35(16) . . ?
C8 C7 H7 116.3 . . ?
C7 C8 H8 109.0 . . ?
C7 C8 C9 112.43(15) . . ?
C7 C8 C12 114.16(14) . . ?
C9 C8 H8 109.0 . . ?
C9 C8 C12 103.16(14) . . ?
C12 C8 H8 109.0 . . ?
O1 C9 C8 106.16(14) . . ?
O1 C9 H9 108.7 . . ?
O1 C9 C10 109.34(15) . . ?
C8 C9 H9 108.7 . . ?
C10 C9 C8 115.01(15) . . ?
C10 C9 H9 108.7 . . ?
C1 C10 H10A 108.2 . . ?
C1 C10 H10B 108.2 . . ?
C9 C10 C1 116.46(15) . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
O1 C11 C12 110.68(15) . . ?
O2 C11 O1 121.88(17) . . ?
O2 C11 C12 127.44(17) . . ?
C8 C12 C18 112.13(14) . . ?
C11 C12 C8 102.68(14) . . ?
C11 C12 C13 109.91(14) . . ?
C11 C12 C18 109.58(14) . . ?
C13 C12 C8 114.50(14) . . ?
C13 C12 C18 107.91(14) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.85(14) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
N1 C14 C13 108.25(14) . . ?
N1 C14 H14 110.0 . . ?
N1 C14 C15 98.85(14) . . ?
C13 C14 H14 110.0 . . ?
C13 C14 C15 119.05(16) . . ?
C15 C14 H14 110.0 . . ?
C14 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C14 C15 C16 102.32(16) . . ?
H15A C15 H15B 109.2 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C15 C16 C17 104.94(15) . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
N1 C17 C16 102.08(16) . . ?
N1 C17 H17A 111.4 . . ?
N1 C17 H17B 111.4 . . ?
C16 C17 H17A 111.4 . . ?
C16 C17 H17B 111.4 . . ?
H17A C17 H17B 109.2 . . ?
O3 C18 C12 109.19(13) . . ?
O3 C18 C19 103.91(13) . . ?
O3 C18 C20 114.99(14) . . ?
C19 C18 C12 112.98(14) . . ?
C20 C18 C12 113.62(14) . . ?
C20 C18 C19 101.60(14) . . ?
O4 C19 N2 125.96(17) . . ?
O4 C19 C18 126.09(16) . . ?
N2 C19 C18 107.94(15) . . ?
C21 C20 C18 132.72(16) . . ?
C21 C20 C25 119.44(17) . . ?
C25 C20 C18 107.84(15) . . ?
C20 C21 H21 121.4 . . ?
C20 C21 C22 117.10(17) . . ?
C22 C21 H21 121.4 . . ?
F1 C22 C21 117.54(17) . . ?
F1 C22 C23 118.55(17) . . ?
C23 C22 C21 123.91(17) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.10(17) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.88(18) . . ?
C25 C24 H24 121.1 . . ?
C20 C25 N2 110.49(15) . . ?
C24 C25 N2 126.85(17) . . ?
C24 C25 C20 122.57(17) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C4 C28 C27 111.44(16) . . ?
C4 C28 H28 107.0 . . ?
C6 C28 C4 111.57(16) . . ?
C6 C28 C27 112.41(16) . . ?
C6 C28 H28 107.0 . . ?
C27 C28 H28 107.0 . . ?
C1 C29 H29A 109.5 . . ?
C1 C29 H29B 109.5 . . ?
C1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 O48 C47 111.91(15) . . ?
C56 O55 N54 107.50(12) . . ?
O55 N54 C50 107.23(13) . . ?
O55 N54 C53 108.35(13) . . ?
C53 N54 C50 104.24(14) . . ?
C57 N64 C67 124.50(16) . . ?
C63 N64 C57 111.73(15) . . ?
C63 N64 C67 123.27(17) . . ?
O48 C36 C37 110.78(16) . . ?
O68 C36 O48 121.96(18) . . ?
O68 C36 C37 127.25(18) . . ?
C36 C37 C38 103.08(15) . . ?
C36 C37 C49 108.13(15) . . ?
C36 C37 C56 109.25(14) . . ?
C38 C37 C56 112.14(14) . . ?
C49 C37 C38 114.79(15) . . ?
C49 C37 C56 109.13(15) . . ?
C37 C38 H38 108.4 . . ?
C39 C38 C37 115.12(15) . . ?
C39 C38 H38 108.4 . . ?
C39 C38 C47 112.71(16) . . ?
C47 C38 C37 103.48(15) . . ?
C47 C38 H38 108.4 . . ?
C38 C39 H39 116.4 . . ?
C40 C39 C38 127.19(17) . . ?
C40 C39 H39 116.4 . . ?
C39 C40 C41 119.45(17) . . ?
C39 C40 C45 120.39(17) . . ?
C45 C40 C41 120.11(17) . . ?
C40 C41 H41 107.3 . . ?
C40 C41 C42 112.30(18) . . ?
C40 C41 C69 111.11(17) . . ?
C42 C41 H41 107.3 . . ?
C42 C41 C69 111.15(18) . . ?
C69 C41 H41 107.3 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 C41 111.72(17) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C42 C43 C44 109.43(18) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.8 . . ?
C44 C43 H43B 109.8 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C43 C44 C45 113.86(18) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C40 C45 C44 111.53(17) . . ?
C40 C45 C46 107.91(16) . . ?
C40 C45 C70 110.65(17) . . ?
C44 C45 C70 107.96(17) . . ?
C46 C45 C44 107.16(16) . . ?
C46 C45 C70 111.60(17) . . ?
C45 C46 H46A 108.2 . . ?
C45 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 C45 116.33(16) . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
O48 C47 C38 106.77(15) . . ?
O48 C47 C46 108.37(17) . . ?
O48 C47 H47 109.0 . . ?
C38 C47 H47 109.0 . . ?
C46 C47 C38 114.70(17) . . ?
C46 C47 H47 109.0 . . ?
C37 C49 H49A 109.4 . . ?
C37 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C50 C49 C37 111.21(15) . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
N54 C50 C49 107.73(14) . . ?
N54 C50 H50 109.8 . . ?
N54 C50 C51 100.21(15) . . ?
C49 C50 H50 109.8 . . ?
C49 C50 C51 119.01(16) . . ?
C51 C50 H50 109.8 . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C50 C51 C52 102.90(16) . . ?
H51A C51 H51B 109.1 . . ?
C52 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
C51 C52 H52A 110.8 . . ?
C51 C52 H52B 110.8 . . ?
H52A C52 H52B 108.8 . . ?
C53 C52 C51 104.94(15) . . ?
C53 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
N54 C53 C52 102.50(15) . . ?
N54 C53 H53A 111.3 . . ?
N54 C53 H53B 111.3 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
O55 C56 C37 109.19(14) . . ?
O55 C56 C62 112.91(15) . . ?
O55 C56 C63 101.14(13) . . ?
C62 C56 C37 115.41(14) . . ?
C62 C56 C63 101.61(14) . . ?
C63 C56 C37 115.62(15) . . ?
C58 C57 N64 126.60(17) . . ?
C58 C57 C62 123.14(18) . . ?
C62 C57 N64 110.26(16) . . ?
C57 C58 H58 121.3 . . ?
C57 C58 C59 117.45(18) . . ?
C59 C58 H58 121.3 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.05(18) . . ?
C60 C59 H59 120.5 . . ?
F2 C60 C59 118.26(17) . . ?
F2 C60 C61 117.90(17) . . ?
C59 C60 C61 123.84(18) . . ?
C60 C61 H61 121.4 . . ?
C62 C61 C60 117.23(17) . . ?
C62 C61 H61 121.4 . . ?
C57 C62 C56 108.54(16) . . ?
C61 C62 C56 132.18(17) . . ?
C61 C62 C57 119.28(17) . . ?
O65 C63 N64 125.21(18) . . ?
O65 C63 C56 126.82(17) . . ?
N64 C63 C56 107.84(16) . . ?
N64 C67 H67A 109.5 . . ?
N64 C67 H67B 109.5 . . ?
N64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C41 C69 H69A 109.5 . . ?
C41 C69 H69B 109.5 . . ?
C41 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C45 C70 H70A 109.5 . . ?
C45 C70 H70B 109.5 . . ?
C45 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

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
F1 C22 C23 C24 179.65(16) . . . . ?
O1 C9 C10 C1 -72.88(19) . . . . ?
O1 C11 C12 C8 -17.12(19) . . . . ?
O1 C11 C12 C13 -139.37(15) . . . . ?
O1 C11 C12 C18 102.21(17) . . . . ?
O2 C11 C12 C8 162.16(19) . . . . ?
O2 C11 C12 C13 39.9(3) . . . . ?
O2 C11 C12 C18 -78.5(2) . . . . ?
O3 N1 C14 C13 -67.64(16) . . . . ?
O3 N1 C14 C15 167.69(13) . . . . ?
O3 N1 C17 C16 -154.60(14) . . . . ?
O3 C18 C19 O4 48.4(2) . . . . ?
O3 C18 C19 N2 -130.45(15) . . . . ?
O3 C18 C20 C21 -60.2(2) . . . . ?
O3 C18 C20 C25 119.39(16) . . . . ?
N1 O3 C18 C12 -66.53(16) . . . . ?
N1 O3 C18 C19 172.66(12) . . . . ?
N1 O3 C18 C20 62.54(17) . . . . ?
N1 C14 C15 C16 -43.07(17) . . . . ?
C1 C2 C3 C4 -59.1(2) . . . . ?
C1 C6 C7 C8 1.7(3) . . . . ?
C1 C6 C28 C4 41.7(2) . . . . ?
C1 C6 C28 C27 -84.3(2) . . . . ?
C2 C1 C6 C7 140.18(18) . . . . ?
C2 C1 C6 C28 -39.5(2) . . . . ?
C2 C1 C10 C9 -166.44(16) . . . . ?
C2 C3 C4 C28 60.1(2) . . . . ?
C3 C4 C28 C6 -50.7(2) . . . . ?
C3 C4 C28 C27 75.9(2) . . . . ?
C6 C1 C2 C3 47.4(2) . . . . ?
C6 C1 C10 C9 -47.0(2) . . . . ?
C6 C7 C8 C9 -4.7(3) . . . . ?
C6 C7 C8 C12 112.4(2) . . . . ?
C7 C6 C28 C4 -138.01(18) . . . . ?
C7 C6 C28 C27 96.0(2) . . . . ?
C7 C8 C9 O1 102.07(16) . . . . ?
C7 C8 C9 C10 -19.0(2) . . . . ?
C7 C8 C12 C11 -99.67(17) . . . . ?
C7 C8 C12 C13 19.4(2) . . . . ?
C7 C8 C12 C18 142.80(15) . . . . ?
C8 C9 C10 C1 46.4(2) . . . . ?
C8 C12 C13 C14 74.24(18) . . . . ?
C8 C12 C18 O3 -70.38(17) . . . . ?
C8 C12 C18 C19 44.72(19) . . . . ?
C8 C12 C18 C20 159.80(15) . . . . ?
C9 O1 C11 O2 -175.59(18) . . . . ?
C9 O1 C11 C12 3.7(2) . . . . ?
C9 C8 C12 C11 22.64(17) . . . . ?
C9 C8 C12 C13 141.73(15) . . . . ?
C9 C8 C12 C18 -94.90(16) . . . . ?
C10 C1 C2 C3 165.66(16) . . . . ?
C10 C1 C6 C7 23.4(2) . . . . ?
C10 C1 C6 C28 -156.29(16) . . . . ?
C11 O1 C9 C8 11.75(19) . . . . ?
C11 O1 C9 C10 136.37(15) . . . . ?
C11 C12 C13 C14 -170.82(14) . . . . ?
C11 C12 C18 O3 176.29(14) . . . . ?
C11 C12 C18 C19 -68.62(18) . . . . ?
C11 C12 C18 C20 46.46(19) . . . . ?
C12 C8 C9 O1 -21.39(17) . . . . ?
C12 C8 C9 C10 -142.43(15) . . . . ?
C12 C13 C14 N1 58.11(18) . . . . ?
C12 C13 C14 C15 169.74(15) . . . . ?
C12 C18 C19 O4 -69.8(2) . . . . ?
C12 C18 C19 N2 111.32(16) . . . . ?
C12 C18 C20 C21 66.6(2) . . . . ?
C12 C18 C20 C25 -113.76(16) . . . . ?
C13 C12 C18 O3 56.63(17) . . . . ?
C13 C12 C18 C19 171.73(14) . . . . ?
C13 C12 C18 C20 -73.19(18) . . . . ?
C13 C14 C15 C16 -159.75(16) . . . . ?
C14 N1 C17 C16 -40.24(17) . . . . ?
C14 C15 C16 C17 19.67(19) . . . . ?
C15 C16 C17 N1 11.46(19) . . . . ?
C17 N1 C14 C13 177.76(15) . . . . ?
C17 N1 C14 C15 53.09(17) . . . . ?
C18 O3 N1 C14 72.90(16) . . . . ?
C18 O3 N1 C17 -174.74(14) . . . . ?
C18 C12 C13 C14 -51.37(18) . . . . ?
C18 C20 C21 C22 179.84(18) . . . . ?
C18 C20 C25 N2 -2.67(19) . . . . ?
C18 C20 C25 C24 -179.38(16) . . . . ?
C19 N2 C25 C20 -4.8(2) . . . . ?
C19 N2 C25 C24 171.74(18) . . . . ?
C19 C18 C20 C21 -171.74(18) . . . . ?
C19 C18 C20 C25 7.89(18) . . . . ?
C20 C18 C19 O4 168.11(17) . . . . ?
C20 C18 C19 N2 -10.77(18) . . . . ?
C20 C21 C22 F1 -179.83(15) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C20 C25 N2 177.01(15) . . . . ?
C21 C20 C25 C24 0.3(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 N2 -176.63(17) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C25 N2 C19 O4 -168.94(17) . . . . ?
C25 N2 C19 C18 9.9(2) . . . . ?
C25 C20 C21 C22 0.2(2) . . . . ?
C26 N2 C19 O4 -1.6(3) . . . . ?
C26 N2 C19 C18 177.27(16) . . . . ?
C26 N2 C25 C20 -172.05(16) . . . . ?
C26 N2 C25 C24 4.5(3) . . . . ?
C28 C6 C7 C8 -178.61(16) . . . . ?
C29 C1 C2 C3 -74.4(2) . . . . ?
C29 C1 C6 C7 -99.1(2) . . . . ?
C29 C1 C6 C28 81.2(2) . . . . ?
C29 C1 C10 C9 75.2(2) . . . . ?
F2 C60 C61 C62 179.33(16) . . . . ?
O48 C36 C37 C38 -19.66(19) . . . . ?
O48 C36 C37 C49 -141.60(16) . . . . ?
O48 C36 C37 C56 99.74(17) . . . . ?
O55 N54 C50 C49 -68.82(17) . . . . ?
O55 N54 C50 C51 166.09(13) . . . . ?
O55 N54 C53 C52 -155.26(14) . . . . ?
O55 C56 C62 C57 108.41(17) . . . . ?
O55 C56 C62 C61 -72.2(2) . . . . ?
O55 C56 C63 O65 58.2(2) . . . . ?
O55 C56 C63 N64 -117.85(15) . . . . ?
O68 C36 C37 C38 158.96(18) . . . . ?
O68 C36 C37 C49 37.0(2) . . . . ?
O68 C36 C37 C56 -81.6(2) . . . . ?
N54 O55 C56 C37 -64.88(16) . . . . ?
N54 O55 C56 C62 64.95(17) . . . . ?
N54 O55 C56 C63 172.76(13) . . . . ?
N54 C50 C51 C52 -39.48(18) . . . . ?
N64 C57 C58 C59 179.33(17) . . . . ?
N64 C57 C62 C56 -0.1(2) . . . . ?
N64 C57 C62 C61 -179.63(16) . . . . ?
C36 O48 C47 C38 0.7(2) . . . . ?
C36 O48 C47 C46 124.71(17) . . . . ?
C36 C37 C38 C39 -104.91(17) . . . . ?
C36 C37 C38 C47 18.51(18) . . . . ?
C36 C37 C49 C50 -166.68(15) . . . . ?
C36 C37 C56 O55 170.09(14) . . . . ?
C36 C37 C56 C62 41.6(2) . . . . ?
C36 C37 C56 C63 -76.73(19) . . . . ?
C37 C38 C39 C40 103.7(2) . . . . ?
C37 C38 C47 O48 -12.55(19) . . . . ?
C37 C38 C47 C46 -132.60(17) . . . . ?
C37 C49 C50 N54 56.74(19) . . . . ?
C37 C49 C50 C51 169.70(16) . . . . ?
C37 C56 C62 C57 -125.01(16) . . . . ?
C37 C56 C62 C61 54.4(3) . . . . ?
C37 C56 C63 O65 -59.5(3) . . . . ?
C37 C56 C63 N64 124.37(16) . . . . ?
C38 C37 C49 C50 78.89(19) . . . . ?
C38 C37 C56 O55 -76.28(18) . . . . ?
C38 C37 C56 C62 155.27(15) . . . . ?
C38 C37 C56 C63 36.9(2) . . . . ?
C38 C39 C40 C41 -175.88(18) . . . . ?
C38 C39 C40 C45 1.5(3) . . . . ?
C39 C38 C47 O48 112.45(17) . . . . ?
C39 C38 C47 C46 -7.6(2) . . . . ?
C39 C40 C41 C42 -145.82(18) . . . . ?
C39 C40 C41 C69 89.0(2) . . . . ?
C39 C40 C45 C44 148.70(19) . . . . ?
C39 C40 C45 C46 31.3(2) . . . . ?
C39 C40 C45 C70 -91.1(2) . . . . ?
C40 C41 C42 C43 -49.4(2) . . . . ?
C40 C45 C46 C47 -52.8(2) . . . . ?
C41 C40 C45 C44 -34.0(2) . . . . ?
C41 C40 C45 C46 -151.39(17) . . . . ?
C41 C40 C45 C70 86.2(2) . . . . ?
C41 C42 C43 C44 61.3(2) . . . . ?
C42 C43 C44 C45 -59.6(2) . . . . ?
C43 C44 C45 C40 44.7(2) . . . . ?
C43 C44 C45 C46 162.57(18) . . . . ?
C43 C44 C45 C70 -77.1(2) . . . . ?
C44 C45 C46 C47 -173.05(18) . . . . ?
C45 C40 C41 C42 36.8(2) . . . . ?
C45 C40 C41 C69 -88.4(2) . . . . ?
C45 C46 C47 O48 -77.3(2) . . . . ?
C45 C46 C47 C38 41.9(3) . . . . ?
C47 O48 C36 O68 -166.38(17) . . . . ?
C47 O48 C36 C37 12.3(2) . . . . ?
C47 C38 C39 C40 -14.7(3) . . . . ?
C49 C37 C38 C39 12.4(2) . . . . ?
C49 C37 C38 C47 135.85(16) . . . . ?
C49 C37 C56 O55 52.05(18) . . . . ?
C49 C37 C56 C62 -76.40(19) . . . . ?
C49 C37 C56 C63 165.24(15) . . . . ?
C49 C50 C51 C52 -156.46(16) . . . . ?
C50 N54 C53 C52 -41.30(18) . . . . ?
C50 C51 C52 C53 15.1(2) . . . . ?
C51 C52 C53 N54 15.01(19) . . . . ?
C53 N54 C50 C49 176.43(14) . . . . ?
C53 N54 C50 C51 51.34(17) . . . . ?
C56 O55 N54 C50 74.60(16) . . . . ?
C56 O55 N54 C53 -173.43(14) . . . . ?
C56 C37 C38 C39 137.70(16) . . . . ?
C56 C37 C38 C47 -98.87(17) . . . . ?
C56 C37 C49 C50 -47.95(19) . . . . ?
C57 N64 C63 O65 -174.75(18) . . . . ?
C57 N64 C63 C56 1.4(2) . . . . ?
C57 C58 C59 C60 0.2(3) . . . . ?
C58 C57 C62 C56 -179.97(16) . . . . ?
C58 C57 C62 C61 0.5(3) . . . . ?
C58 C59 C60 F2 -179.64(16) . . . . ?
C58 C59 C60 C61 0.8(3) . . . . ?
C59 C60 C61 C62 -1.1(3) . . . . ?
C60 C61 C62 C56 -178.93(18) . . . . ?
C60 C61 C62 C57 0.4(3) . . . . ?
C62 C56 C63 O65 174.70(18) . . . . ?
C62 C56 C63 N64 -1.39(19) . . . . ?
C62 C57 C58 C59 -0.9(3) . . . . ?
C63 N64 C57 C58 178.98(18) . . . . ?
C63 N64 C57 C62 -0.9(2) . . . . ?
C63 C56 C62 C57 0.90(19) . . . . ?
C63 C56 C62 C61 -179.69(19) . . . . ?
C67 N64 C57 C58 6.9(3) . . . . ?
C67 N64 C57 C62 -172.93(17) . . . . ?
C67 N64 C63 O65 -2.6(3) . . . . ?
C67 N64 C63 C56 173.62(16) . . . . ?
C69 C41 C42 C43 75.8(2) . . . . ?
C70 C45 C46 C47 69.0(2) . . . . ?

_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 1.518
_oxdiff_exptl_absorpt_empirical_full_min 0.326
