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

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

data_9209
_database_code_depnum_ccdc_archive 'CCDC 2131913'
loop_
_audit_author_name
_audit_author_address
cxq
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 F7 N4 O4'
_chemical_formula_sum            'C28 H27 F7 N4 O4'
_chemical_formula_weight         616.53
_chemical_absolute_configuration ?
_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 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.8007(8)
_cell_length_b                   19.4570(18)
_cell_length_c                   15.5025(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.565(7)
_cell_angle_gamma                90
_cell_volume                     2915.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.3160
_cell_measurement_theta_min      2.4710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.1485
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16749
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -39.00  41.00   1.00    2.00    --  -11.35  77.00   0.00   80
  2  ω    -20.00  25.00   1.00    2.00    --   11.90  77.00-150.00   45
  3  ω      8.00  87.00   1.00    2.00    --   11.90  77.00-120.00   79
  4  ω     40.00  66.00   1.00    6.00    --   11.90-178.00-120.00   26
  5  ω     61.00  86.00   1.00    4.00    --   11.90  37.00  90.00   25
  6  ω     61.00  82.00   1.00    4.00    --   11.90  37.00  90.00   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0315383000
_diffrn_orient_matrix_UB_12      -0.0048263000
_diffrn_orient_matrix_UB_13      -0.0376146000
_diffrn_orient_matrix_UB_21      -0.0078038000
_diffrn_orient_matrix_UB_22      -0.0360350000
_diffrn_orient_matrix_UB_23      0.0035519000
_diffrn_orient_matrix_UB_31      -0.0658861000
_diffrn_orient_matrix_UB_32      0.0021068000
_diffrn_orient_matrix_UB_33      -0.0269114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.792
_reflns_number_gt                5283
_reflns_number_total             9243
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1246 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.8(10)
_refine_ls_extinction_coef       0.0058(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1359
_refine_ls_R_factor_gt           0.0926
_refine_ls_restrained_S_all      1.006
_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)+(0.1273P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F17-C43 \\sim F12-C43
 with sigma of 0.02
 F13-C43 \\sim F14-C43
 with sigma of 0.02
 F15-C43 \\sim F16-C43
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F13, F15, F17, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 F12, F14, F16, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F12)=Sof(F14)=Sof(F16)=1-FVAR(1)
 Sof(F13)=Sof(F15)=Sof(F17)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C24(H24A,H24B), C35(H35A,H35B), C55(H55A,H55B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C15(H15), C19(H19), C20(H20), C21(H21),
 C22(H22), C30(H30), C31(H31), C32(H32), C33(H33), C39(H39), C50(H50), C51(H51),
  C52(H52), C53(H53)
5.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N8(H8A,H8B)
5.d Idealised Me refined as rotating group:
 C8(H8C,H8D,H8E), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,
 H25C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C56(H56A,
 H56B,H56C)
;
_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 0.3371(3) 0.64924(17) 0.4212(2) 0.0515(9) Uani 1 1 d . . . . .
F2 F 0.4075(3) 0.65112(17) 0.56214(18) 0.0518(9) Uani 1 1 d . . . . .
F3 F 0.6643(4) 0.67524(19) 0.5427(2) 0.0663(11) Uani 1 1 d . . . . .
F4 F 0.5201(4) 0.74628(18) 0.4702(2) 0.0677(12) Uani 1 1 d . . . . .
F5 F 0.6968(4) 0.6087(2) 0.4002(3) 0.1088(15) Uani 1 1 d . . . . .
F6 F 0.5371(5) 0.6662(3) 0.3215(2) 0.118(2) Uani 1 1 d . . . . .
F7 F 0.7199(5) 0.7162(2) 0.3839(3) 0.0925(14) Uani 1 1 d . . . . .
O1 O 0.5454(4) 0.6693(2) 0.0245(2) 0.0501(12) Uani 1 1 d . . . . .
O2 O 0.3692(3) 0.43474(18) 0.25924(18) 0.0361(10) Uani 1 1 d . . . . .
O3 O 0.5837(3) 0.4789(2) 0.2689(2) 0.0423(10) Uani 1 1 d . . . . .
O4 O 0.8222(4) 0.51866(19) 0.6478(2) 0.0415(10) Uani 1 1 d . . . . .
N1 N 0.6054(4) 0.5651(2) 0.1371(3) 0.0429(13) Uani 1 1 d . . . . .
H1A H 0.651486 0.550079 0.185475 0.051 Uiso 1 1 calc R U . . .
H1B H 0.642984 0.593811 0.105895 0.051 Uiso 1 1 calc R U . . .
N2 N 0.4058(4) 0.5009(2) 0.1509(2) 0.0398(12) Uani 1 1 d . . . . .
N3 N 0.5387(4) 0.4215(2) 0.4849(2) 0.0333(11) Uani 1 1 d . . . . .
N4 N 0.5506(4) 0.5313(2) 0.5551(2) 0.0361(11) Uani 1 1 d . . . . .
C1 C 0.4310(5) 0.6351(3) -0.0112(3) 0.0414(15) Uani 1 1 d . . . . .
C2 C 0.3963(5) 0.5740(3) 0.0280(3) 0.0386(14) Uani 1 1 d . . . . .
C3 C 0.2761(5) 0.5398(3) -0.0098(3) 0.0427(16) Uani 1 1 d . . . . .
H3 H 0.250698 0.500107 0.017058 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1939(5) 0.5620(4) -0.0845(3) 0.0504(18) Uani 1 1 d . . . . .
H4 H 0.117017 0.536742 -0.109689 0.061 Uiso 1 1 calc R U . . .
C5 C 0.2287(6) 0.6247(3) -0.1228(3) 0.0517(17) Uani 1 1 d . . . . .
H5 H 0.171852 0.642537 -0.171628 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3451(6) 0.6577(3) -0.0872(3) 0.0511(17) Uani 1 1 d . . . . .
H6 H 0.369743 0.697317 -0.114418 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5778(6) 0.7335(3) -0.0106(4) 0.0526(17) Uani 1 1 d . . . . .
H7A H 0.500365 0.764807 -0.012266 0.063 Uiso 1 1 calc R U . . .
H7B H 0.595083 0.727238 -0.069946 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7035(7) 0.7630(4) 0.0452(4) 0.063(2) Uani 1 1 d . . . . .
H8C H 0.726579 0.806035 0.021022 0.095 Uiso 1 1 calc R U . . .
H8D H 0.779538 0.731630 0.046965 0.095 Uiso 1 1 calc R U . . .
H8E H 0.684961 0.770189 0.103419 0.095 Uiso 1 1 calc R U . . .
C9 C 0.4755(5) 0.5440(3) 0.1104(3) 0.0333(13) Uani 1 1 d . . . . .
C10 C 0.4677(5) 0.4732(3) 0.2279(3) 0.0347(13) Uani 1 1 d . . . . .
C11 C 0.4093(5) 0.3985(3) 0.3419(3) 0.0354(14) Uani 1 1 d . . . . .
C12 C 0.5105(6) 0.3415(3) 0.3320(3) 0.0449(16) Uani 1 1 d . . . . .
H12A H 0.474702 0.313952 0.282018 0.067 Uiso 1 1 calc R U . . .
H12B H 0.523489 0.313308 0.383581 0.067 Uiso 1 1 calc R U . . .
H12C H 0.597534 0.361088 0.324286 0.067 Uiso 1 1 calc R U . . .
C13 C 0.2690(5) 0.3692(3) 0.3595(3) 0.0424(15) Uani 1 1 d . . . . .
H13A H 0.207490 0.406494 0.366393 0.064 Uiso 1 1 calc R U . . .
H13B H 0.284119 0.342067 0.411929 0.064 Uiso 1 1 calc R U . . .
H13C H 0.228619 0.341067 0.311086 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4598(5) 0.4488(3) 0.4142(3) 0.0312(12) Uani 1 1 d . . . . .
C15 C 0.4206(5) 0.5169(3) 0.4116(3) 0.0345(14) Uani 1 1 d . . . . .
H15 H 0.362049 0.535095 0.363672 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4717(5) 0.5568(3) 0.4827(3) 0.0320(13) Uani 1 1 d . . . . .
C17 C 0.5775(4) 0.4644(3) 0.5534(3) 0.0308(13) Uani 1 1 d . . . . .
C18 C 0.6550(5) 0.4323(3) 0.6356(3) 0.0347(14) Uani 1 1 d . . . . .
C19 C 0.6027(6) 0.3723(3) 0.6634(3) 0.0433(15) Uani 1 1 d . . . . .
H19 H 0.524136 0.352535 0.630991 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6677(6) 0.3411(3) 0.7403(3) 0.0494(17) Uani 1 1 d . . . . .
H20 H 0.633250 0.300133 0.758918 0.059 Uiso 1 1 calc R U . . .
C21 C 0.7785(6) 0.3698(3) 0.7866(3) 0.0540(18) Uani 1 1 d . . . . .
H21 H 0.819613 0.349348 0.838650 0.065 Uiso 1 1 calc R U . . .
C22 C 0.8353(5) 0.4305(3) 0.7589(3) 0.0449(16) Uani 1 1 d . . . . .
H22 H 0.913894 0.449742 0.791998 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7735(5) 0.4613(3) 0.6821(3) 0.0422(15) Uani 1 1 d . . . . .
C24 C 0.9462(5) 0.5514(3) 0.6944(3) 0.0453(17) Uani 1 1 d . . . . .
H24A H 1.023089 0.519383 0.701913 0.054 Uiso 1 1 calc R U . . .
H24B H 0.931186 0.566517 0.751729 0.054 Uiso 1 1 calc R U . . .
C25 C 0.9765(6) 0.6109(3) 0.6415(4) 0.0569(19) Uani 1 1 d . . . . .
H25A H 0.978685 0.596260 0.582588 0.085 Uiso 1 1 calc R U . . .
H25B H 1.064588 0.630100 0.666140 0.085 Uiso 1 1 calc R U . . .
H25C H 0.905765 0.645118 0.641255 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4437(5) 0.6332(3) 0.4849(3) 0.0382(14) Uani 1 1 d . . . . .
C27 C 0.5621(6) 0.6792(3) 0.4719(3) 0.0408(15) Uani 1 1 d . . . . .
C28 C 0.6313(7) 0.6699(4) 0.3926(4) 0.067(2) Uani 1 1 d . . . . .
F8 F 1.0360(4) 0.37614(18) -0.01559(19) 0.0607(10) Uani 1 1 d . . . . .
F9 F 1.1203(3) 0.37481(18) 0.1229(2) 0.0566(10) Uani 1 1 d . . . . .
F10 F 0.9246(5) 0.28263(19) 0.0784(3) 0.0861(14) Uani 1 1 d . . . . .
F11 F 0.7794(4) 0.3577(2) 0.0165(3) 0.0858(14) Uani 1 1 d . . . . .
F12 F 0.9478(10) 0.3280(7) 0.2273(5) 0.113(2) Uani 0.475(5) 1 d D . P A 2
F13 F 0.9178(9) 0.3735(4) 0.2309(5) 0.094(2) Uani 0.525(5) 1 d D . P A 1
F14 F 0.8207(10) 0.4151(4) 0.1962(5) 0.0979(19) Uani 0.475(5) 1 d D . P A 2
F15 F 0.7586(9) 0.4247(4) 0.1440(5) 0.0910(18) Uani 0.525(5) 1 d D . P A 1
F16 F 0.7103(9) 0.3240(5) 0.1621(5) 0.0827(19) Uani 0.475(5) 1 d D . P A 2
F17 F 0.7486(8) 0.3109(4) 0.1842(5) 0.0724(16) Uani 0.525(5) 1 d D . P A 1
O5 O 0.6348(3) 0.50941(19) -0.0980(2) 0.0392(10) Uani 1 1 d . . . . .
O6 O 1.1007(3) 0.58996(19) 0.29052(19) 0.0367(9) Uani 1 1 d . . . . .
O7 O 0.8789(3) 0.5539(2) 0.2798(2) 0.0408(10) Uani 1 1 d . . . . .
O8 O 0.8813(4) 0.3625(2) 0.5176(2) 0.0481(11) Uani 1 1 d . . . . .
N5 N 0.9051(4) 0.4972(2) -0.0039(2) 0.0342(11) Uani 1 1 d . . . . .
N6 N 0.9258(4) 0.6065(2) 0.0663(2) 0.0345(11) Uani 1 1 d . . . . .
N7 N 1.0560(4) 0.5245(2) 0.3974(2) 0.0373(12) Uani 1 1 d . . . . .
N8 N 0.8461(4) 0.4664(3) 0.4072(3) 0.0450(13) Uani 1 1 d . . . . .
H8A H 0.803616 0.485007 0.359867 0.054 Uiso 1 1 calc R U . . .
H8B H 0.803071 0.438171 0.435816 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6834(5) 0.5671(3) -0.1304(3) 0.0345(13) Uani 1 1 d . . . . .
C30 C 0.6215(6) 0.5994(3) -0.2074(3) 0.0406(15) Uani 1 1 d . . . . .
H30 H 0.542972 0.580117 -0.240475 0.049 Uiso 1 1 calc R U . . .
C31 C 0.6751(6) 0.6597(3) -0.2351(3) 0.0478(17) Uani 1 1 d . . . . .
H31 H 0.633489 0.679707 -0.287387 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7910(6) 0.6910(3) -0.1857(3) 0.0470(17) Uani 1 1 d . . . . .
H32 H 0.825657 0.732318 -0.202964 0.056 Uiso 1 1 calc R U . . .
C33 C 0.8528(6) 0.6573(3) -0.1088(3) 0.0409(15) Uani 1 1 d . . . . .
H33 H 0.930192 0.677163 -0.075218 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8043(5) 0.5965(3) -0.0811(3) 0.0339(13) Uani 1 1 d . . . . .
C35 C 0.5138(5) 0.4798(3) -0.1459(3) 0.0431(15) Uani 1 1 d . . . . .
H35A H 0.528919 0.466847 -0.204031 0.052 Uiso 1 1 calc R U . . .
H35B H 0.437524 0.512100 -0.151510 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4821(6) 0.4169(3) -0.0952(4) 0.0555(18) Uani 1 1 d . . . . .
H36A H 0.395252 0.397592 -0.122233 0.083 Uiso 1 1 calc R U . . .
H36B H 0.476769 0.429739 -0.036110 0.083 Uiso 1 1 calc R U . . .
H36C H 0.554082 0.383432 -0.095257 0.083 Uiso 1 1 calc R U . . .
C37 C 0.8813(5) 0.5641(3) -0.0008(3) 0.0312(13) Uani 1 1 d . . . . .
C38 C 1.0063(5) 0.5790(3) 0.1355(3) 0.0326(13) Uani 1 1 d . . . . .
C39 C 1.0439(5) 0.5100(3) 0.1387(3) 0.0364(14) Uani 1 1 d . . . . .
H39 H 1.103826 0.491740 0.185957 0.044 Uiso 1 1 calc R U . . .
C40 C 0.9873(5) 0.4699(3) 0.0675(3) 0.0324(13) Uani 1 1 d . . . . .
C41 C 1.0064(5) 0.3926(3) 0.0644(3) 0.0405(15) Uani 1 1 d . . . . .
C42 C 0.8871(6) 0.3501(3) 0.0813(4) 0.0433(12) Uani 1 1 d . . . . .
C43 C 0.8410(7) 0.3599(3) 0.1657(4) 0.0724(7) Uani 1 1 d D . . . .
C44 C 1.0646(5) 0.6282(3) 0.2084(3) 0.0348(14) Uani 1 1 d . . . . .
C45 C 1.2081(6) 0.6551(3) 0.1918(4) 0.0517(17) Uani 1 1 d . . . . .
H45A H 1.243992 0.687560 0.236521 0.078 Uiso 1 1 calc R U . . .
H45B H 1.197498 0.677022 0.135663 0.078 Uiso 1 1 calc R U . . .
H45C H 1.271117 0.617170 0.193163 0.078 Uiso 1 1 calc R U . . .
C46 C 0.9705(6) 0.6875(3) 0.2197(4) 0.0487(17) Uani 1 1 d . . . . .
H46A H 0.879000 0.670616 0.221351 0.073 Uiso 1 1 calc R U . . .
H46B H 0.967891 0.718797 0.171542 0.073 Uiso 1 1 calc R U . . .
H46C H 1.004738 0.711026 0.273409 0.073 Uiso 1 1 calc R U . . .
C47 C 0.9994(5) 0.5551(3) 0.3216(3) 0.0363(14) Uani 1 1 d . . . . .
C48 C 0.9771(5) 0.4813(3) 0.4357(3) 0.0351(14) Uani 1 1 d . . . . .
C49 C 1.0515(5) 0.4486(3) 0.5179(3) 0.0345(13) Uani 1 1 d . . . . .
C50 C 1.1762(5) 0.4789(3) 0.5565(3) 0.0404(15) Uani 1 1 d . . . . .
H50 H 1.207623 0.518016 0.531410 0.048 Uiso 1 1 calc R U . . .
C51 C 1.2544(6) 0.4514(4) 0.6324(3) 0.0497(17) Uani 1 1 d . . . . .
H51 H 1.335591 0.472785 0.658662 0.060 Uiso 1 1 calc R U . . .
C52 C 1.2091(6) 0.3918(4) 0.6679(3) 0.0546(19) Uani 1 1 d . . . . .
H52 H 1.262491 0.372167 0.716958 0.065 Uiso 1 1 calc R U . . .
C53 C 1.0855(6) 0.3612(3) 0.6314(3) 0.0502(17) Uani 1 1 d . . . . .
H53 H 1.055506 0.321665 0.656284 0.060 Uiso 1 1 calc R U . . .
C54 C 1.0054(5) 0.3900(3) 0.5563(3) 0.0406(15) Uani 1 1 d . . . . .
C55 C 0.8401(6) 0.2950(3) 0.5425(4) 0.0539(18) Uani 1 1 d . . . . .
H55A H 0.741437 0.289186 0.523320 0.065 Uiso 1 1 calc R U . . .
H55B H 0.858708 0.290792 0.605665 0.065 Uiso 1 1 calc R U . . .
C56 C 0.9158(7) 0.2405(4) 0.5031(6) 0.088(3) Uani 1 1 d . . . . .
H56A H 0.903632 0.246852 0.440917 0.132 Uiso 1 1 calc R U . . .
H56B H 0.880244 0.196280 0.515821 0.132 Uiso 1 1 calc R U . . .
H56C H 1.012451 0.242920 0.527180 0.132 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 C26 1.350(5) . ?
F2 C26 1.350(6) . ?
F3 C27 1.359(6) . ?
F4 C27 1.368(6) . ?
F5 C28 1.349(9) . ?
F6 C28 1.316(7) . ?
F7 C28 1.275(8) . ?
O1 C1 1.341(6) . ?
O1 C7 1.420(8) . ?
O2 C10 1.373(6) . ?
O2 C11 1.459(5) . ?
O3 C10 1.212(5) . ?
O4 C23 1.356(7) . ?
O4 C24 1.453(6) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C9 1.337(6) . ?
N2 C9 1.306(7) . ?
N2 C10 1.357(6) . ?
N3 C14 1.342(6) . ?
N3 C17 1.354(6) . ?
N4 C16 1.348(6) . ?
N4 C17 1.328(7) . ?
C1 C2 1.404(8) . ?
C1 C6 1.400(7) . ?
C2 C3 1.395(7) . ?
C2 C9 1.498(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.422(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.345(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.498(8) . ?
C8 H8C 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8E 0.9600 . ?
C11 C12 1.512(8) . ?
C11 C13 1.554(7) . ?
C11 C14 1.509(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(7) . ?
C16 C26 1.513(8) . ?
C17 C18 1.507(6) . ?
C18 C19 1.372(8) . ?
C18 C23 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.322(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.403(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.478(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.504(8) . ?
C27 C28 1.510(9) . ?
F8 C41 1.359(6) . ?
F9 C41 1.361(6) . ?
F10 C42 1.366(7) . ?
F11 C42 1.338(6) . ?
F12 C43 1.436(11) . ?
F13 C43 1.185(9) . ?
F14 C43 1.203(10) . ?
F15 C43 1.505(10) . ?
F16 C43 1.452(10) . ?
F17 C43 1.377(10) . ?
O5 C29 1.349(6) . ?
O5 C35 1.414(6) . ?
O6 C44 1.466(6) . ?
O6 C47 1.356(6) . ?
O7 C47 1.250(5) . ?
O8 C54 1.373(6) . ?
O8 C55 1.446(7) . ?
N5 C37 1.326(7) . ?
N5 C40 1.363(6) . ?
N6 C37 1.343(6) . ?
N6 C38 1.334(6) . ?
N7 C47 1.351(6) . ?
N7 C48 1.346(7) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C48 1.319(6) . ?
C29 C30 1.395(7) . ?
C29 C34 1.419(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.406(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.371(8) . ?
C34 C37 1.484(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.514(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C39 1.389(7) . ?
C38 C44 1.520(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.390(7) . ?
C40 C41 1.518(8) . ?
C41 C42 1.490(8) . ?
C42 C43 1.467(9) . ?
C44 C45 1.561(8) . ?
C44 C46 1.505(8) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 C49 1.500(6) . ?
C49 C50 1.399(7) . ?
C49 C54 1.396(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.399(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.389(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.408(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.482(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

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
C1 O1 C7 120.1(4) . . ?
C10 O2 C11 118.2(3) . . ?
C23 O4 C24 119.1(4) . . ?
H1A N1 H1B 120.0 . . ?
C9 N1 H1A 120.0 . . ?
C9 N1 H1B 120.0 . . ?
C9 N2 C10 119.0(4) . . ?
C14 N3 C17 116.4(4) . . ?
C17 N4 C16 115.6(4) . . ?
O1 C1 C2 119.1(4) . . ?
O1 C1 C6 122.5(5) . . ?
C6 C1 C2 118.4(5) . . ?
C1 C2 C9 124.8(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C9 117.0(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.9(6) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(5) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.1(6) . . ?
C5 C6 H6 118.5 . . ?
O1 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
O1 C7 C8 109.3(5) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8D 109.5 . . ?
C7 C8 H8E 109.5 . . ?
H8C C8 H8D 109.5 . . ?
H8C C8 H8E 109.5 . . ?
H8D C8 H8E 109.5 . . ?
N1 C9 C2 118.4(5) . . ?
N2 C9 N1 126.6(4) . . ?
N2 C9 C2 114.9(4) . . ?
O3 C10 O2 121.2(4) . . ?
O3 C10 N2 131.9(5) . . ?
N2 C10 O2 106.9(4) . . ?
O2 C11 C12 110.6(4) . . ?
O2 C11 C13 102.4(4) . . ?
O2 C11 C14 110.2(4) . . ?
C12 C11 C13 111.4(5) . . ?
C14 C11 C12 114.3(4) . . ?
C14 C11 C13 107.4(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C11 115.0(4) . . ?
N3 C14 C15 121.6(4) . . ?
C15 C14 C11 123.2(4) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 H15 121.4 . . ?
N4 C16 C15 122.8(5) . . ?
N4 C16 C26 115.2(4) . . ?
C15 C16 C26 122.0(4) . . ?
N3 C17 C18 116.3(4) . . ?
N4 C17 N3 126.0(4) . . ?
N4 C17 C18 117.6(4) . . ?
C19 C18 C17 117.2(4) . . ?
C19 C18 C23 120.7(4) . . ?
C23 C18 C17 122.2(5) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.3 . . ?
O4 C23 C18 117.0(4) . . ?
O4 C23 C22 124.2(5) . . ?
C22 C23 C18 118.8(5) . . ?
O4 C24 H24A 110.3 . . ?
O4 C24 H24B 110.3 . . ?
O4 C24 C25 107.2(4) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F1 C26 F2 107.7(4) . . ?
F1 C26 C16 109.4(4) . . ?
F1 C26 C27 106.6(4) . . ?
F2 C26 C16 110.4(4) . . ?
F2 C26 C27 106.7(4) . . ?
C27 C26 C16 115.8(4) . . ?
F3 C27 F4 104.4(4) . . ?
F3 C27 C26 109.9(4) . . ?
F3 C27 C28 106.2(5) . . ?
F4 C27 C26 109.5(5) . . ?
F4 C27 C28 105.8(5) . . ?
C26 C27 C28 119.9(5) . . ?
F5 C28 C27 107.9(5) . . ?
F6 C28 F5 106.3(6) . . ?
F6 C28 C27 109.9(5) . . ?
F7 C28 F5 108.1(6) . . ?
F7 C28 F6 110.2(6) . . ?
F7 C28 C27 114.1(6) . . ?
C29 O5 C35 117.5(4) . . ?
C47 O6 C44 118.5(3) . . ?
C54 O8 C55 120.2(4) . . ?
C37 N5 C40 115.9(4) . . ?
C38 N6 C37 116.6(4) . . ?
C48 N7 C47 118.4(4) . . ?
H8A N8 H8B 120.0 . . ?
C48 N8 H8A 120.0 . . ?
C48 N8 H8B 120.0 . . ?
O5 C29 C30 124.2(4) . . ?
O5 C29 C34 116.7(4) . . ?
C30 C29 C34 119.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 121.4 . . ?
C31 C32 C33 117.2(5) . . ?
C33 C32 H32 121.4 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 123.0(5) . . ?
C34 C33 H33 118.5 . . ?
C29 C34 C37 123.0(5) . . ?
C33 C34 C29 118.7(4) . . ?
C33 C34 C37 118.3(4) . . ?
O5 C35 H35A 110.4 . . ?
O5 C35 H35B 110.4 . . ?
O5 C35 C36 106.5(4) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.4 . . ?
C36 C35 H35B 110.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 N6 126.5(4) . . ?
N5 C37 C34 117.0(4) . . ?
N6 C37 C34 116.3(4) . . ?
N6 C38 C39 122.4(4) . . ?
N6 C38 C44 116.3(4) . . ?
C39 C38 C44 121.1(4) . . ?
C38 C39 H39 121.8 . . ?
C38 C39 C40 116.4(4) . . ?
C40 C39 H39 121.8 . . ?
N5 C40 C39 122.1(5) . . ?
N5 C40 C41 114.8(4) . . ?
C39 C40 C41 123.1(4) . . ?
F8 C41 F9 105.8(4) . . ?
F8 C41 C40 107.9(4) . . ?
F8 C41 C42 108.8(4) . . ?
F9 C41 C40 108.8(4) . . ?
F9 C41 C42 108.9(4) . . ?
C42 C41 C40 116.1(4) . . ?
F10 C42 C41 107.7(5) . . ?
F10 C42 C43 106.2(5) . . ?
F11 C42 F10 105.3(4) . . ?
F11 C42 C41 110.6(5) . . ?
F11 C42 C43 109.5(5) . . ?
C43 C42 C41 116.8(5) . . ?
F12 C43 F16 111.0(7) . . ?
F12 C43 C42 103.8(6) . . ?
F13 C43 F15 104.2(7) . . ?
F13 C43 F17 108.8(7) . . ?
F13 C43 C42 122.9(7) . . ?
F14 C43 F12 106.0(8) . . ?
F14 C43 F16 104.1(7) . . ?
F14 C43 C42 124.2(7) . . ?
F16 C43 C42 107.6(6) . . ?
F17 C43 F15 106.3(6) . . ?
F17 C43 C42 114.0(6) . . ?
C42 C43 F15 98.2(5) . . ?
O6 C44 C38 109.4(4) . . ?
O6 C44 C45 102.6(4) . . ?
O6 C44 C46 110.7(4) . . ?
C38 C44 C45 109.0(4) . . ?
C46 C44 C38 114.1(4) . . ?
C46 C44 C45 110.4(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O7 C47 O6 120.7(4) . . ?
O7 C47 N7 131.3(5) . . ?
N7 C47 O6 108.1(4) . . ?
N7 C48 C49 114.0(4) . . ?
N8 C48 N7 126.0(4) . . ?
N8 C48 C49 120.1(5) . . ?
C50 C49 C48 116.9(5) . . ?
C54 C49 C48 124.2(4) . . ?
C54 C49 C50 118.9(4) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.1(5) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.1(5) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(6) . . ?
C54 C53 H53 120.1 . . ?
O8 C54 C49 117.2(4) . . ?
O8 C54 C53 122.6(5) . . ?
C49 C54 C53 120.2(5) . . ?
O8 C55 H55A 109.4 . . ?
O8 C55 H55B 109.4 . . ?
O8 C55 C56 111.1(6) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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 C26 C27 F3 168.6(4) . . . . ?
F1 C26 C27 F4 54.6(5) . . . . ?
F1 C26 C27 C28 -67.9(6) . . . . ?
F2 C26 C27 F3 53.8(6) . . . . ?
F2 C26 C27 F4 -60.3(5) . . . . ?
F2 C26 C27 C28 177.3(5) . . . . ?
F3 C27 C28 F5 58.2(6) . . . . ?
F3 C27 C28 F6 173.7(6) . . . . ?
F3 C27 C28 F7 -61.9(7) . . . . ?
F4 C27 C28 F5 168.7(5) . . . . ?
F4 C27 C28 F6 -75.7(7) . . . . ?
F4 C27 C28 F7 48.6(7) . . . . ?
O1 C1 C2 C3 179.3(5) . . . . ?
O1 C1 C2 C9 2.3(8) . . . . ?
O1 C1 C6 C5 -178.6(6) . . . . ?
O2 C11 C14 N3 -159.8(4) . . . . ?
O2 C11 C14 C15 24.8(6) . . . . ?
N3 C14 C15 C16 3.4(7) . . . . ?
N3 C17 C18 C19 -46.2(6) . . . . ?
N3 C17 C18 C23 134.0(5) . . . . ?
N4 C16 C26 F1 -164.0(4) . . . . ?
N4 C16 C26 F2 -45.7(6) . . . . ?
N4 C16 C26 C27 75.6(5) . . . . ?
N4 C17 C18 C19 132.1(5) . . . . ?
N4 C17 C18 C23 -47.6(7) . . . . ?
C1 O1 C7 C8 175.6(5) . . . . ?
C1 C2 C3 C4 2.3(8) . . . . ?
C1 C2 C9 N1 -18.4(8) . . . . ?
C1 C2 C9 N2 159.1(5) . . . . ?
C2 C1 C6 C5 2.2(9) . . . . ?
C2 C3 C4 C5 -3.4(9) . . . . ?
C3 C2 C9 N1 164.7(5) . . . . ?
C3 C2 C9 N2 -17.9(7) . . . . ?
C3 C4 C5 C6 3.8(9) . . . . ?
C4 C5 C6 C1 -3.3(9) . . . . ?
C6 C1 C2 C3 -1.5(8) . . . . ?
C6 C1 C2 C9 -178.5(5) . . . . ?
C7 O1 C1 C2 -175.9(5) . . . . ?
C7 O1 C1 C6 4.9(8) . . . . ?
C9 N2 C10 O2 175.3(4) . . . . ?
C9 N2 C10 O3 -2.5(9) . . . . ?
C9 C2 C3 C4 179.5(5) . . . . ?
C10 O2 C11 C12 -67.6(6) . . . . ?
C10 O2 C11 C13 173.6(4) . . . . ?
C10 O2 C11 C14 59.7(5) . . . . ?
C10 N2 C9 N1 -0.4(8) . . . . ?
C10 N2 C9 C2 -177.6(5) . . . . ?
C11 O2 C10 O3 -2.5(7) . . . . ?
C11 O2 C10 N2 179.5(4) . . . . ?
C11 C14 C15 C16 178.5(5) . . . . ?
C12 C11 C14 N3 -34.6(6) . . . . ?
C12 C11 C14 C15 150.0(5) . . . . ?
C13 C11 C14 N3 89.5(5) . . . . ?
C13 C11 C14 C15 -85.9(6) . . . . ?
C14 N3 C17 N4 -3.6(7) . . . . ?
C14 N3 C17 C18 174.6(4) . . . . ?
C14 C15 C16 N4 -3.7(7) . . . . ?
C14 C15 C16 C26 175.8(5) . . . . ?
C15 C16 C26 F1 16.4(7) . . . . ?
C15 C16 C26 F2 134.7(5) . . . . ?
C15 C16 C26 C27 -104.0(5) . . . . ?
C16 N4 C17 N3 3.3(7) . . . . ?
C16 N4 C17 C18 -174.9(4) . . . . ?
C16 C26 C27 F3 -69.5(5) . . . . ?
C16 C26 C27 F4 176.5(4) . . . . ?
C16 C26 C27 C28 54.0(6) . . . . ?
C17 N3 C14 C11 -175.5(4) . . . . ?
C17 N3 C14 C15 0.0(7) . . . . ?
C17 N4 C16 C15 0.6(7) . . . . ?
C17 N4 C16 C26 -179.0(4) . . . . ?
C17 C18 C19 C20 -178.3(5) . . . . ?
C17 C18 C23 O4 -3.6(7) . . . . ?
C17 C18 C23 C22 177.1(5) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C19 C18 C23 O4 176.7(5) . . . . ?
C19 C18 C23 C22 -2.6(8) . . . . ?
C19 C20 C21 C22 -1.8(9) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
C21 C22 C23 O4 -177.7(5) . . . . ?
C21 C22 C23 C18 1.5(8) . . . . ?
C23 O4 C24 C25 178.7(5) . . . . ?
C23 C18 C19 C20 1.4(8) . . . . ?
C24 O4 C23 C18 179.7(5) . . . . ?
C24 O4 C23 C22 -1.0(8) . . . . ?
C26 C27 C28 F5 -67.0(6) . . . . ?
C26 C27 C28 F6 48.5(8) . . . . ?
C26 C27 C28 F7 172.9(5) . . . . ?
F8 C41 C42 F10 59.8(5) . . . . ?
F8 C41 C42 F11 -54.8(6) . . . . ?
F8 C41 C42 C43 179.1(5) . . . . ?
F9 C41 C42 F10 -55.1(5) . . . . ?
F9 C41 C42 F11 -169.7(4) . . . . ?
F9 C41 C42 C43 64.2(6) . . . . ?
F10 C42 C43 F12 47.4(7) . . . . ?
F10 C42 C43 F13 86.7(8) . . . . ?
F10 C42 C43 F14 168.1(7) . . . . ?
F10 C42 C43 F15 -160.4(5) . . . . ?
F10 C42 C43 F16 -70.3(6) . . . . ?
F10 C42 C43 F17 -48.4(7) . . . . ?
F11 C42 C43 F12 160.7(7) . . . . ?
F11 C42 C43 F13 -160.0(7) . . . . ?
F11 C42 C43 F14 -78.7(9) . . . . ?
F11 C42 C43 F15 -47.1(6) . . . . ?
F11 C42 C43 F16 43.0(7) . . . . ?
F11 C42 C43 F17 64.8(7) . . . . ?
O5 C29 C30 C31 178.1(5) . . . . ?
O5 C29 C34 C33 -176.3(5) . . . . ?
O5 C29 C34 C37 4.0(7) . . . . ?
N5 C40 C41 F8 46.8(6) . . . . ?
N5 C40 C41 F9 161.2(4) . . . . ?
N5 C40 C41 C42 -75.7(6) . . . . ?
N6 C38 C39 C40 -3.3(7) . . . . ?
N6 C38 C44 O6 157.4(4) . . . . ?
N6 C38 C44 C45 -91.1(5) . . . . ?
N6 C38 C44 C46 32.8(6) . . . . ?
N7 C48 C49 C50 16.3(7) . . . . ?
N7 C48 C49 C54 -162.6(5) . . . . ?
N8 C48 C49 C50 -164.1(5) . . . . ?
N8 C48 C49 C54 17.0(8) . . . . ?
C29 O5 C35 C36 -179.5(4) . . . . ?
C29 C30 C31 C32 -1.6(9) . . . . ?
C29 C34 C37 N5 45.3(7) . . . . ?
C29 C34 C37 N6 -137.9(5) . . . . ?
C30 C29 C34 C33 2.8(7) . . . . ?
C30 C29 C34 C37 -176.9(5) . . . . ?
C30 C31 C32 C33 2.2(9) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C32 C33 C34 C29 -2.2(8) . . . . ?
C32 C33 C34 C37 177.5(5) . . . . ?
C33 C34 C37 N5 -134.5(5) . . . . ?
C33 C34 C37 N6 42.3(7) . . . . ?
C34 C29 C30 C31 -0.9(8) . . . . ?
C35 O5 C29 C30 0.5(7) . . . . ?
C35 O5 C29 C34 179.5(4) . . . . ?
C37 N5 C40 C39 -0.7(7) . . . . ?
C37 N5 C40 C41 176.8(4) . . . . ?
C37 N6 C38 C39 0.5(7) . . . . ?
C37 N6 C38 C44 175.8(4) . . . . ?
C38 N6 C37 N5 2.7(7) . . . . ?
C38 N6 C37 C34 -173.8(4) . . . . ?
C38 C39 C40 N5 3.4(7) . . . . ?
C38 C39 C40 C41 -173.9(5) . . . . ?
C39 C38 C44 O6 -27.3(6) . . . . ?
C39 C38 C44 C45 84.2(6) . . . . ?
C39 C38 C44 C46 -151.8(5) . . . . ?
C39 C40 C41 F8 -135.8(5) . . . . ?
C39 C40 C41 F9 -21.4(7) . . . . ?
C39 C40 C41 C42 101.8(6) . . . . ?
C40 N5 C37 N6 -2.5(7) . . . . ?
C40 N5 C37 C34 173.9(4) . . . . ?
C40 C41 C42 F10 -178.3(4) . . . . ?
C40 C41 C42 F11 67.1(6) . . . . ?
C40 C41 C42 C43 -58.9(6) . . . . ?
C41 C42 C43 F12 -72.7(8) . . . . ?
C41 C42 C43 F13 -33.4(10) . . . . ?
C41 C42 C43 F14 47.9(10) . . . . ?
C41 C42 C43 F15 79.5(6) . . . . ?
C41 C42 C43 F16 169.6(6) . . . . ?
C41 C42 C43 F17 -168.5(5) . . . . ?
C44 O6 C47 O7 2.2(7) . . . . ?
C44 O6 C47 N7 -179.6(4) . . . . ?
C44 C38 C39 C40 -178.4(4) . . . . ?
C47 O6 C44 C38 -59.8(5) . . . . ?
C47 O6 C44 C45 -175.5(4) . . . . ?
C47 O6 C44 C46 66.7(6) . . . . ?
C47 N7 C48 N8 -1.4(8) . . . . ?
C47 N7 C48 C49 178.2(4) . . . . ?
C48 N7 C47 O6 -173.6(4) . . . . ?
C48 N7 C47 O7 4.4(9) . . . . ?
C48 C49 C50 C51 -178.9(5) . . . . ?
C48 C49 C54 O8 -2.4(8) . . . . ?
C48 C49 C54 C53 177.1(5) . . . . ?
C49 C50 C51 C52 2.1(9) . . . . ?
C50 C49 C54 O8 178.7(5) . . . . ?
C50 C49 C54 C53 -1.8(8) . . . . ?
C50 C51 C52 C53 -2.6(9) . . . . ?
C51 C52 C53 C54 1.0(9) . . . . ?
C52 C53 C54 O8 -179.3(5) . . . . ?
C52 C53 C54 C49 1.2(8) . . . . ?
C54 O8 C55 C56 -76.4(6) . . . . ?
C54 C49 C50 C51 0.1(8) . . . . ?
C55 O8 C54 C49 167.6(5) . . . . ?
C55 O8 C54 C53 -11.9(8) . . . . ?

_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 4.917
_oxdiff_exptl_absorpt_empirical_full_min 0.381
