# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_cm-ii-108-2_autored
_database_code_depnum_ccdc_archive 'CCDC 2128839'
loop_
_audit_author_name
_audit_author_address
'Chihiro Matsuhashi'
;The University of Electro Communications 
Japan
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 F3 N O6'
_chemical_formula_sum            'C34 H28 F3 N O6'
_chemical_formula_weight         603.57
_chemical_melting_point          468-469
_chemical_oxdiff_formula         C34H28F3NO6
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4930(4)
_cell_length_b                   13.8284(10)
_cell_length_c                   15.4815(13)
_cell_angle_alpha                108.781(7)
_cell_angle_beta                 101.858(6)
_cell_angle_gamma                105.672(6)
_cell_volume                     1384.96(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      29.9620
_cell_measurement_theta_min      2.6650
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.35a (Rigaku Oxford Diffraction, 2021)
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    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 0 -15 0.1462
1 -5 21 0.0515
-1 5 -21 0.0724
4 -10 -15 0.1351
-1 -17 14 0.0310
-4 7 16 0.0829
1 18 -14 0.0519
-8 -2 17 0.1371

_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Hexane / dichloromethane'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.0332 0.1154 -14.8723 0.5708 0.2306 0.7880
0.5905 -5.3968 20.8784 0.3885 0.1570 -0.9080
-0.9171 5.4768 -20.6813 -0.4146 -0.1675 0.8944
3.7594 -9.5243 -14.5686 -0.2495 0.6175 0.7459
-1.1507 -17.2950 14.2379 -0.3048 0.7545 -0.5812
-3.9296 7.3441 16.4916 0.2115 -0.5236 -0.8253
1.0241 17.5341 -13.7079 0.3117 -0.7715 0.5547
-8.1022 -1.9377 17.0683 -0.4796 -0.1375 -0.8666

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.357
_diffrn_reflns_theta_min         2.627
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -63.00   0.50   80.77    --   -4.30  45.00  60.00   54
  2  ω    -92.00  84.00   0.50   80.77    --   -4.30  45.00 150.00  352
  3  ω     38.00  65.00   0.50   80.77    --   -4.30  45.00  60.00   54
  4  ω    -24.00  46.00   0.50   80.77    --   -4.30  45.00   0.00  140
  5  ω    -37.00 -10.00   0.50   80.77    --   -4.30  45.00  60.00   54
  6  ω    -41.00 -14.00   0.50   80.77    --    4.30  45.00  30.00   54
  7  ω    -84.00  90.00   0.50   80.77    --    4.30  45.00  90.00  348
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RINC): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1015902000
_diffrn_orient_matrix_UB_12      0.0302602000
_diffrn_orient_matrix_UB_13      0.0235582000
_diffrn_orient_matrix_UB_21      0.0167139000
_diffrn_orient_matrix_UB_22      -0.0494607000
_diffrn_orient_matrix_UB_23      -0.0057388000
_diffrn_orient_matrix_UB_31      0.0132465000
_diffrn_orient_matrix_UB_32      -0.0042980000
_diffrn_orient_matrix_UB_33      -0.0449736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5449
_reflns_number_total             6970
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.054
_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)+(0.0981P)²+0.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1732
_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. Others
 Sof(F2B)=Sof(F3A)=Sof(F1B)=1-FVAR(1)
 Sof(F3B)=Sof(F2A)=Sof(F1A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C29(H29), C27(H27), C32(H32)
3.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C26(H26A,H26B), C23(H23A,H23B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C3(H3), C6(H6), C12(H12), C14(H14), C7(H7), C21(H21),
 C20(H20), C15(H15)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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
O4 O 1.21228(19) 0.39879(10) 0.86317(9) 0.0290(3) Uani 1 1 d . . . . .
O3 O 1.36256(19) 0.17348(10) 0.95292(10) 0.0305(3) Uani 1 1 d . . . . .
O5 O 1.2599(2) 0.52376(11) 1.00962(9) 0.0309(3) Uani 1 1 d . . . . .
O6 O 1.1813(2) 0.82983(11) 0.82793(11) 0.0378(4) Uani 1 1 d . . . . .
O2 O -0.15379(19) -0.01606(11) 0.56699(10) 0.0351(3) Uani 1 1 d . . . . .
O1 O 0.33230(19) 0.32167(11) 0.67807(11) 0.0366(3) Uani 1 1 d . . . . .
F3B F -0.3952(10) 0.4049(7) 0.4118(7) 0.0482(18) Uani 0.51(3) 1 d . . P A 1
N1 N 0.0502(2) 0.16455(13) 0.61330(11) 0.0259(3) Uani 1 1 d . . . . .
F2A F -0.601(3) 0.2436(9) 0.3413(12) 0.109(5) Uani 0.51(3) 1 d . . P A 1
C5 C -0.0827(3) 0.20251(15) 0.56588(12) 0.0262(4) Uani 1 1 d . . . . .
C30 C 1.2355(3) 0.58304(14) 0.80779(13) 0.0243(4) Uani 1 1 d . . . . .
H30A H 1.246826 0.518116 0.761384 0.029 Uiso 1 1 calc R U . . .
H30B H 1.368723 0.633546 0.851075 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7777(3) 0.10812(14) 0.81254(12) 0.0238(4) Uani 1 1 d . . . . .
C24 C 1.2025(2) 0.49125(14) 0.92282(12) 0.0229(3) Uani 1 1 d . . . . .
C4 C -0.0164(3) 0.27664(16) 0.52681(13) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.117690 0.302244 0.531356 0.034 Uiso 1 1 calc R U . . .
C13 C 0.5724(3) 0.09023(14) 0.76295(12) 0.0238(4) Uani 1 1 d . . . . .
C19 C 1.1686(3) 0.14606(14) 0.90673(12) 0.0252(4) Uani 1 1 d . . . . .
C17 C 0.9294(3) 0.20583(14) 0.83386(12) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.898670 0.260122 0.815422 0.029 Uiso 1 1 calc R U . . .
C18 C 1.1222(3) 0.22647(14) 0.88070(12) 0.0240(4) Uani 1 1 d . . . . .
C25 C 1.1101(2) 0.54733(13) 0.86710(12) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.1875(3) 0.05325(14) 0.66452(12) 0.0253(4) Uani 1 1 d . . . . .
C11 C 0.3343(3) 0.15395(15) 0.69512(13) 0.0259(4) Uani 1 1 d . . . . .
F1A F -0.589(2) 0.3489(12) 0.4792(11) 0.072(3) Uani 0.51(3) 1 d . . P A 1
C28 C 1.1159(3) 0.73752(14) 0.82342(13) 0.0258(4) Uani 1 1 d . . . . .
C29 C 1.1391(3) 0.64109(15) 0.75306(13) 0.0254(4) Uani 1 1 d . . . . .
H29 H 1.220715 0.665997 0.715199 0.030 Uiso 1 1 calc R U . . .
C26 C 1.0962(3) 0.64892(14) 0.93909(13) 0.0253(4) Uani 1 1 d . . . . .
H26A H 1.228913 0.699922 0.982650 0.030 Uiso 1 1 calc R U . . .
H26B H 1.018310 0.627044 0.978725 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2511(3) 0.22778(15) 0.66421(13) 0.0278(4) Uani 1 1 d . . . . .
C3 C -0.1461(3) 0.31372(16) 0.48087(13) 0.0292(4) Uani 1 1 d . . . . .
H3 H -0.100538 0.364930 0.454268 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0043(3) 0.05682(15) 0.61000(12) 0.0266(4) Uani 1 1 d . . . . .
C6 C -0.2795(3) 0.16423(16) 0.55854(14) 0.0305(4) Uani 1 1 d . . . . .
H6 H -0.325349 0.113284 0.585340 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5246(3) 0.17446(15) 0.74450(13) 0.0270(4) Uani 1 1 d . . . . .
H12 H 0.622465 0.244876 0.765845 0.032 Uiso 1 1 calc R U . . .
C2 C -0.3418(3) 0.27591(16) 0.47390(13) 0.0300(4) Uani 1 1 d . . . . .
C23 C 1.2846(3) 0.33229(15) 0.90555(14) 0.0293(4) Uani 1 1 d . . . . .
H23A H 1.339378 0.372586 0.976403 0.035 Uiso 1 1 calc R U . . .
H23B H 1.390585 0.316757 0.881321 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9989(3) 0.70679(15) 0.88487(13) 0.0289(4) Uani 1 1 d . . . . .
H27 H 0.990850 0.773656 0.931653 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4198(3) -0.01088(15) 0.73299(13) 0.0285(4) Uani 1 1 d . . . . .
H14 H 0.449195 -0.068270 0.746330 0.034 Uiso 1 1 calc R U . . .
C7 C -0.4080(3) 0.20086(17) 0.51193(14) 0.0326(4) Uani 1 1 d . . . . .
H7 H -0.542639 0.174142 0.506091 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8302(3) 0.03015(15) 0.83909(14) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.730933 -0.037617 0.824800 0.039 Uiso 1 1 calc R U . . .
C31 C 0.9040(3) 0.46832(15) 0.79762(14) 0.0276(4) Uani 1 1 d . . . . .
H31A H 0.914024 0.403459 0.750483 0.033 Uiso 1 1 calc R U . . .
H31B H 0.822169 0.442830 0.834383 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0222(3) 0.04789(15) 0.88564(14) 0.0309(4) Uani 1 1 d . . . . .
H20 H 1.053191 -0.006979 0.902992 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2271(3) -0.02995(15) 0.68449(13) 0.0301(4) Uani 1 1 d . . . . .
H15 H 0.125945 -0.098549 0.665786 0.036 Uiso 1 1 calc R U . . .
C32 C 0.8082(3) 0.52695(15) 0.74431(14) 0.0310(4) Uani 1 1 d . . . . .
H32 H 0.674222 0.475495 0.700237 0.037 Uiso 1 1 calc R U . . .
C33 C 0.9313(3) 0.56285(15) 0.68530(13) 0.0306(4) Uani 1 1 d . . . . .
H33A H 0.869910 0.600601 0.650662 0.037 Uiso 1 1 calc R U . . .
H33B H 0.938629 0.497882 0.637015 0.037 Uiso 1 1 calc R U . . .
C22 C 1.4181(3) 0.09277(17) 0.97858(15) 0.0367(5) Uani 1 1 d . . . . .
H22A H 1.369763 0.023911 0.921409 0.055 Uiso 1 1 calc R U . . .
H22B H 1.361628 0.080672 1.027655 0.055 Uiso 1 1 calc R U . . .
H22C H 1.561113 0.118417 1.004242 0.055 Uiso 1 1 calc R U . . .
C34 C 0.7926(3) 0.62702(17) 0.81705(16) 0.0345(4) Uani 1 1 d . . . . .
H34A H 0.711722 0.603657 0.855011 0.041 Uiso 1 1 calc R U . . .
H34B H 0.728715 0.664160 0.782701 0.041 Uiso 1 1 calc R U . . .
C1 C -0.4810(3) 0.31501(19) 0.42383(16) 0.0390(5) Uani 1 1 d . . . . .
F2B F -0.5498(12) 0.2510(9) 0.3264(6) 0.0481(18) Uani 0.49(3) 1 d . . P A 2
F3A F -0.4002(14) 0.4140(7) 0.4282(10) 0.085(3) Uani 0.49(3) 1 d . . P A 2
F1B F -0.639(2) 0.305(2) 0.4459(14) 0.095(4) Uani 0.49(3) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C24 1.346(2) . ?
O4 C23 1.443(2) . ?
O3 C19 1.367(2) . ?
O3 C22 1.430(2) . ?
O5 C24 1.209(2) . ?
O6 C28 1.210(2) . ?
O2 C9 1.209(2) . ?
O1 C8 1.201(2) . ?
F3B C1 1.326(7) . ?
N1 C5 1.427(2) . ?
N1 C8 1.418(2) . ?
N1 C9 1.417(3) . ?
F2A C1 1.285(9) . ?
C5 C4 1.382(3) . ?
C5 C6 1.392(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C25 1.538(2) . ?
C30 C29 1.544(2) . ?
C16 C13 1.484(2) . ?
C16 C17 1.399(3) . ?
C16 C21 1.391(3) . ?
C24 C25 1.517(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(3) . ?
C13 C12 1.401(3) . ?
C13 C14 1.407(2) . ?
C19 C18 1.400(2) . ?
C19 C20 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(2) . ?
C18 C23 1.501(3) . ?
C25 C26 1.531(2) . ?
C25 C31 1.544(2) . ?
C10 C11 1.381(2) . ?
C10 C9 1.479(3) . ?
C10 C15 1.372(3) . ?
C11 C8 1.482(3) . ?
C11 C12 1.376(2) . ?
F1A C1 1.355(12) . ?
C28 C29 1.504(3) . ?
C28 C27 1.502(3) . ?
C29 H29 1.0000 . ?
C29 C33 1.544(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.541(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C12 H12 0.9500 . ?
C2 C7 1.380(3) . ?
C2 C1 1.491(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C27 H27 1.0000 . ?
C27 C34 1.541(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C7 H7 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.385(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.535(3) . ?
C20 H20 0.9500 . ?
C15 H15 0.9500 . ?
C32 H32 1.0000 . ?
C32 C33 1.524(3) . ?
C32 C34 1.528(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C1 F2B 1.378(9) . ?
C1 F3A 1.312(10) . ?
C1 F1B 1.280(12) . ?

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
C24 O4 C23 117.78(14) . . ?
C19 O3 C22 117.09(15) . . ?
C8 N1 C5 124.14(16) . . ?
C9 N1 C5 125.01(15) . . ?
C9 N1 C8 110.68(15) . . ?
C4 C5 N1 120.08(16) . . ?
C4 C5 C6 120.06(17) . . ?
C6 C5 N1 119.86(17) . . ?
H30A C30 H30B 108.3 . . ?
C25 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C25 C30 C29 109.34(14) . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C17 C16 C13 120.54(16) . . ?
C21 C16 C13 122.77(17) . . ?
C21 C16 C17 116.69(16) . . ?
O4 C24 C25 111.35(14) . . ?
O5 C24 O4 123.42(16) . . ?
O5 C24 C25 125.22(16) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.97(17) . . ?
C3 C4 H4 120.0 . . ?
C12 C13 C16 120.65(16) . . ?
C12 C13 C14 117.74(16) . . ?
C14 C13 C16 121.61(16) . . ?
O3 C19 C18 114.99(16) . . ?
O3 C19 C20 125.04(16) . . ?
C20 C19 C18 119.97(17) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.54(16) . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C23 118.45(16) . . ?
C17 C18 C19 118.94(17) . . ?
C17 C18 C23 122.61(16) . . ?
C30 C25 C31 108.54(14) . . ?
C24 C25 C30 110.62(14) . . ?
C24 C25 C26 108.49(14) . . ?
C24 C25 C31 110.17(14) . . ?
C26 C25 C30 109.00(14) . . ?
C26 C25 C31 110.01(15) . . ?
C11 C10 C9 108.37(17) . . ?
C15 C10 C11 120.50(17) . . ?
C15 C10 C9 131.11(17) . . ?
C10 C11 C8 109.08(16) . . ?
C12 C11 C10 122.01(18) . . ?
C12 C11 C8 128.90(17) . . ?
O6 C28 C29 123.02(18) . . ?
O6 C28 C27 123.80(17) . . ?
C27 C28 C29 113.16(15) . . ?
C30 C29 H29 110.1 . . ?
C28 C29 C30 109.75(14) . . ?
C28 C29 H29 110.1 . . ?
C28 C29 C33 106.63(15) . . ?
C33 C29 C30 110.15(15) . . ?
C33 C29 H29 110.1 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C25 C26 C27 109.96(14) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
O1 C8 N1 125.70(18) . . ?
O1 C8 C11 128.66(17) . . ?
N1 C8 C11 105.64(15) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 119.95(19) . . ?
C2 C3 H3 120.0 . . ?
O2 C9 N1 124.78(18) . . ?
O2 C9 C10 128.97(18) . . ?
N1 C9 C10 106.19(14) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.59(19) . . ?
C7 C6 H6 120.2 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.21(16) . . ?
C11 C12 H12 120.4 . . ?
C3 C2 C1 119.88(19) . . ?
C7 C2 C3 119.94(18) . . ?
C7 C2 C1 120.16(18) . . ?
O4 C23 C18 110.20(14) . . ?
O4 C23 H23A 109.6 . . ?
O4 C23 H23B 109.6 . . ?
C18 C23 H23A 109.6 . . ?
C18 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C28 C27 C26 109.23(15) . . ?
C28 C27 H27 110.2 . . ?
C28 C27 C34 107.44(15) . . ?
C26 C27 H27 110.2 . . ?
C26 C27 C34 109.46(15) . . ?
C34 C27 H27 110.2 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.42(17) . . ?
C15 C14 H14 118.8 . . ?
C6 C7 H7 119.8 . . ?
C2 C7 C6 120.48(18) . . ?
C2 C7 H7 119.8 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.27(18) . . ?
C20 C21 H21 118.9 . . ?
C25 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 C25 109.90(14) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C19 C20 C21 119.58(17) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C10 C15 C14 118.05(17) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C31 C32 H32 109.3 . . ?
C33 C32 C31 109.51(16) . . ?
C33 C32 H32 109.3 . . ?
C33 C32 C34 109.75(16) . . ?
C34 C32 C31 109.69(16) . . ?
C34 C32 H32 109.3 . . ?
C29 C33 H33A 109.8 . . ?
C29 C33 H33B 109.8 . . ?
C32 C33 C29 109.36(15) . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C34 H34A 109.8 . . ?
C27 C34 H34B 109.8 . . ?
C32 C34 C27 109.48(15) . . ?
C32 C34 H34A 109.8 . . ?
C32 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
F3B C1 F1A 101.8(6) . . ?
F3B C1 C2 114.0(4) . . ?
F2A C1 F3B 107.4(9) . . ?
F2A C1 F1A 107.4(9) . . ?
F2A C1 C2 114.9(6) . . ?
F1A C1 C2 110.4(6) . . ?
F2B C1 C2 109.6(4) . . ?
F3A C1 C2 114.0(4) . . ?
F3A C1 F2B 103.1(7) . . ?
F1B C1 C2 115.3(6) . . ?
F1B C1 F2B 102.6(10) . . ?
F1B C1 F3A 110.8(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C24 C25 C30 -62.73(18) . . . . ?
O4 C24 C25 C26 177.76(14) . . . . ?
O4 C24 C25 C31 57.29(19) . . . . ?
O3 C19 C18 C17 -179.86(15) . . . . ?
O3 C19 C18 C23 -0.2(2) . . . . ?
O3 C19 C20 C21 179.46(18) . . . . ?
O5 C24 C25 C30 117.66(19) . . . . ?
O5 C24 C25 C26 -1.8(2) . . . . ?
O5 C24 C25 C31 -122.32(19) . . . . ?
O6 C28 C29 C30 124.53(18) . . . . ?
O6 C28 C29 C33 -116.18(19) . . . . ?
O6 C28 C27 C26 -124.63(18) . . . . ?
O6 C28 C27 C34 116.72(19) . . . . ?
N1 C5 C4 C3 -179.83(16) . . . . ?
N1 C5 C6 C7 -179.61(16) . . . . ?
C5 N1 C8 O1 3.9(3) . . . . ?
C5 N1 C8 C11 -176.06(16) . . . . ?
C5 N1 C9 O2 -0.5(3) . . . . ?
C5 N1 C9 C10 176.97(15) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
C30 C25 C26 C27 60.65(18) . . . . ?
C30 C25 C31 C32 -60.89(19) . . . . ?
C30 C29 C33 C32 59.2(2) . . . . ?
C16 C13 C12 C11 177.51(16) . . . . ?
C16 C13 C14 C15 -178.54(17) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C18 C23 -178.64(17) . . . . ?
C16 C21 C20 C19 -0.2(3) . . . . ?
C24 O4 C23 C18 111.03(17) . . . . ?
C24 C25 C26 C27 -178.82(14) . . . . ?
C24 C25 C31 C32 177.84(15) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C4 C3 C2 C7 -0.5(3) . . . . ?
C4 C3 C2 C1 -179.46(17) . . . . ?
C13 C16 C17 C18 179.36(16) . . . . ?
C13 C16 C21 C20 -179.77(18) . . . . ?
C13 C14 C15 C10 1.0(3) . . . . ?
C19 C18 C23 O4 173.21(16) . . . . ?
C17 C16 C13 C12 -5.8(3) . . . . ?
C17 C16 C13 C14 174.20(17) . . . . ?
C17 C16 C21 C20 0.9(3) . . . . ?
C17 C18 C23 O4 -7.2(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C25 C30 C29 C28 57.59(19) . . . . ?
C25 C30 C29 C33 -59.51(19) . . . . ?
C25 C26 C27 C28 -58.16(19) . . . . ?
C25 C26 C27 C34 59.2(2) . . . . ?
C25 C31 C32 C33 61.1(2) . . . . ?
C25 C31 C32 C34 -59.4(2) . . . . ?
C10 C11 C8 O1 179.3(2) . . . . ?
C10 C11 C8 N1 -0.7(2) . . . . ?
C10 C11 C12 C13 1.2(3) . . . . ?
C11 C10 C9 O2 175.40(19) . . . . ?
C11 C10 C9 N1 -1.91(19) . . . . ?
C11 C10 C15 C14 -2.4(3) . . . . ?
C28 C29 C33 C32 -59.86(19) . . . . ?
C28 C27 C34 C32 58.3(2) . . . . ?
C29 C30 C25 C24 -179.27(13) . . . . ?
C29 C30 C25 C26 -60.06(18) . . . . ?
C29 C30 C25 C31 59.75(18) . . . . ?
C29 C28 C27 C26 57.10(19) . . . . ?
C29 C28 C27 C34 -61.55(19) . . . . ?
C26 C25 C31 C32 58.3(2) . . . . ?
C26 C27 C34 C32 -60.2(2) . . . . ?
C8 N1 C5 C4 31.2(3) . . . . ?
C8 N1 C5 C6 -149.22(18) . . . . ?
C8 N1 C9 O2 -176.00(18) . . . . ?
C8 N1 C9 C10 1.46(19) . . . . ?
C8 C11 C12 C13 -177.40(18) . . . . ?
C3 C2 C7 C6 1.1(3) . . . . ?
C3 C2 C1 F3B -16.8(5) . . . . ?
C3 C2 C1 F2A 107.8(15) . . . . ?
C3 C2 C1 F1A -130.6(7) . . . . ?
C3 C2 C1 F2B 85.8(4) . . . . ?
C3 C2 C1 F3A -29.1(8) . . . . ?
C3 C2 C1 F1B -159.0(13) . . . . ?
C9 N1 C5 C4 -143.77(18) . . . . ?
C9 N1 C5 C6 35.9(3) . . . . ?
C9 N1 C8 O1 179.51(19) . . . . ?
C9 N1 C8 C11 -0.5(2) . . . . ?
C9 C10 C11 C8 1.6(2) . . . . ?
C9 C10 C11 C12 -177.21(17) . . . . ?
C9 C10 C15 C14 175.81(18) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C12 C11 C8 O1 -2.0(3) . . . . ?
C12 C11 C8 N1 178.00(18) . . . . ?
C23 O4 C24 O5 3.8(2) . . . . ?
C23 O4 C24 C25 -175.84(14) . . . . ?
C27 C28 C29 C30 -57.19(19) . . . . ?
C27 C28 C29 C33 62.10(19) . . . . ?
C14 C13 C12 C11 -2.5(3) . . . . ?
C7 C2 C1 F3B 164.3(5) . . . . ?
C7 C2 C1 F2A -71.2(15) . . . . ?
C7 C2 C1 F1A 50.5(7) . . . . ?
C7 C2 C1 F2B -93.1(4) . . . . ?
C7 C2 C1 F3A 151.9(7) . . . . ?
C7 C2 C1 F1B 22.1(14) . . . . ?
C21 C16 C13 C12 174.88(17) . . . . ?
C21 C16 C13 C14 -5.1(3) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
C31 C25 C26 C27 -58.25(19) . . . . ?
C31 C32 C33 C29 -59.6(2) . . . . ?
C31 C32 C34 C27 60.4(2) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
C20 C19 C18 C23 179.46(17) . . . . ?
C15 C10 C11 C8 -179.80(17) . . . . ?
C15 C10 C11 C12 1.3(3) . . . . ?
C15 C10 C9 O2 -3.0(3) . . . . ?
C15 C10 C9 N1 179.74(19) . . . . ?
C33 C32 C34 C27 -59.9(2) . . . . ?
C22 O3 C19 C18 -178.28(16) . . . . ?
C22 O3 C19 C20 2.0(3) . . . . ?
C34 C32 C33 C29 60.91(19) . . . . ?
C1 C2 C7 C6 -179.98(18) . . . . ?

_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 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# 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_2-127-6_sq
_database_code_depnum_ccdc_archive 'CCDC 2132563'
loop_
_audit_author_name
_audit_author_address
'Hidehiro Uekusa'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2022-04-06 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H56 F6 N2 O12'
_chemical_formula_weight         1207.14

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.409(15)
_cell_length_b                   17.899(6)
_cell_length_c                   12.633(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.158(18)
_cell_angle_gamma                90
_cell_volume                     6302(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    43430
_cell_measurement_theta_min      1.427
_cell_measurement_theta_max      22.031

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             2512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.006
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.750
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'KEK PF AR-NW12A'
_diffrn_measurement_device_type  'single-axis ball bearing diffractometer'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43430
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         22.031
_diffrn_reflns_theta_full        22.031
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6588
_reflns_number_gt                4384
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE,SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²+10.9506P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6588
_refine_ls_number_parameters     796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.0290(2) 0.7530(3) -0.3361(5) 0.165(3) Uani 1 1 d . . . . .
F2 F 0.1010(2) 0.7568(3) -0.2499(4) 0.1215(15) Uani 1 1 d . . . . .
F3 F 0.0448(2) 0.7434(3) -0.1644(5) 0.1455(19) Uani 1 1 d . . . . .
F4 F 0.2138(3) 0.7369(4) -0.1344(7) 0.230(5) Uani 1 1 d . . . . .
F5 F 0.2606(2) 0.7965(4) -0.2084(4) 0.165(3) Uani 1 1 d . . . . .
F6 F 0.21091(19) 0.8531(4) -0.1342(3) 0.137(2) Uani 1 1 d . . . . .
O8 O 0.0961(2) 0.3862(3) -0.0859(4) 0.1018(16) Uani 1 1 d . . . . .
O7 O 0.04865(18) 0.3834(3) -0.4550(4) 0.1034(16) Uani 1 1 d . . . . .
O9 O 0.15211(18) -0.1009(3) 0.0453(4) 0.0905(14) Uani 1 1 d . . . . .
O10 O 0.22230(17) 0.0985(3) 0.1213(4) 0.0865(14) Uani 1 1 d . . . . .
O11 O 0.1745(2) 0.1251(3) 0.2374(5) 0.1115(18) Uani 1 1 d . . . . .
O12 O 0.31773(18) 0.2570(3) 0.4274(4) 0.0935(15) Uani 1 1 d . . . . .
O13 O 0.36349(18) 0.2953(3) 0.4617(4) 0.0907(14) Uani 1 1 d . . . . .
O14 O 0.4986(2) 0.4448(3) 0.6221(4) 0.0880(14) Uani 1 1 d . . . . .
O15 O 0.45065(16) 0.5037(2) 0.7161(3) 0.0738(12) Uani 1 1 d . . . . .
O16 O 0.56006(16) 0.5841(2) 0.9523(3) 0.0732(12) Uani 1 1 d . . . . .
O17 O 0.40341(16) 0.6785(3) 0.2721(3) 0.0718(12) Uani 1 1 d . . . . .
O18 O 0.37267(17) 0.9281(3) 0.3127(3) 0.0773(13) Uani 1 1 d . . . . .
N19 N 0.0702(2) 0.4064(4) -0.2716(4) 0.0856(17) Uani 1 1 d . . . . .
N20 N 0.37914(19) 0.8033(3) 0.2653(4) 0.0665(14) Uani 1 1 d . . . . .
C21 C 0.0584(4) 0.7226(7) -0.2553(8) 0.116(3) Uani 1 1 d . . . . .
C22 C 0.0633(3) 0.6395(6) -0.2644(6) 0.099(2) Uani 1 1 d . . . . .
C23 C 0.0281(3) 0.5986(6) -0.3289(6) 0.099(2) Uani 1 1 d . . . . .
H23 H 0.001381 0.623731 -0.370757 0.118 Uiso 1 1 calc R U . . .
C24 C 0.0306(3) 0.5224(5) -0.3344(6) 0.094(2) Uani 1 1 d . . . . .
H24 H 0.006532 0.494919 -0.381086 0.113 Uiso 1 1 calc R U . . .
C25 C 0.0684(3) 0.4866(5) -0.2713(6) 0.088(2) Uani 1 1 d . . . . .
C26 C 0.1052(3) 0.5253(6) -0.2080(6) 0.099(2) Uani 1 1 d . . . . .
H26 H 0.131944 0.499258 -0.167679 0.119 Uiso 1 1 calc R U . . .
C28 C 0.0606(3) 0.3600(5) -0.3639(6) 0.088(2) Uani 1 1 d . . . . .
C27 C 0.1030(3) 0.6029(6) -0.2037(6) 0.100(2) Uani 1 1 d . . . . .
H27 H 0.128092 0.630555 -0.160149 0.120 Uiso 1 1 calc R U . . .
C29 C 0.0698(3) 0.2838(5) -0.3254(6) 0.085(2) Uani 1 1 d . . . . .
C30 C 0.0672(3) 0.2173(6) -0.3806(6) 0.099(2) Uani 1 1 d . . . . .
H30 H 0.056941 0.216311 -0.456768 0.119 Uiso 1 1 calc R U . . .
C31 C 0.0796(3) 0.1521(5) -0.3242(6) 0.099(2) Uani 1 1 d . . . . .
H31 H 0.077363 0.105993 -0.362128 0.119 Uiso 1 1 calc R U . . .
C32 C 0.0957(3) 0.1524(5) -0.2099(6) 0.089(2) Uani 1 1 d . . . . .
C33 C 0.0971(3) 0.2215(5) -0.1558(6) 0.088(2) Uani 1 1 d . . . . .
H33 H 0.106453 0.223769 -0.079482 0.106 Uiso 1 1 calc R U . . .
C34 C 0.0849(3) 0.2844(5) -0.2140(6) 0.084(2) Uani 1 1 d . . . . .
C35 C 0.0855(3) 0.3621(5) -0.1776(7) 0.091(2) Uani 1 1 d . . . . .
C36 C 0.1103(3) 0.0835(5) -0.1495(6) 0.085(2) Uani 1 1 d . . . . .
C37 C 0.0892(3) 0.0148(5) -0.1773(6) 0.091(2) Uani 1 1 d . . . . .
H37 H 0.065157 0.010974 -0.240712 0.109 Uiso 1 1 calc R U . . .
C38 C 0.1020(3) -0.0486(5) -0.1158(6) 0.095(2) Uani 1 1 d . . . . .
H38 H 0.087004 -0.095198 -0.136416 0.114 Uiso 1 1 calc R U . . .
C39 C 0.1373(3) -0.0425(4) -0.0234(6) 0.082(2) Uani 1 1 d . . . . .
C40 C 0.1610(3) 0.0252(4) 0.0058(6) 0.081(2) Uani 1 1 d . . . . .
C41 C 0.1473(3) 0.0863(5) -0.0571(6) 0.083(2) Uani 1 1 d . . . . .
H41 H 0.163268 0.132462 -0.038092 0.100 Uiso 1 1 calc R U . . .
C42 C 0.1278(3) -0.1711(4) 0.0237(7) 0.104(3) Uani 1 1 d . . . . .
H42A H 0.093192 -0.163527 0.016805 0.157 Uiso 1 1 calc R U . . .
H42B H 0.139229 -0.205731 0.083260 0.157 Uiso 1 1 calc R U . . .
H42C H 0.134444 -0.192027 -0.043558 0.157 Uiso 1 1 calc R U . . .
C43 C 0.2014(3) 0.0259(4) 0.1042(6) 0.087(2) Uani 1 1 d . . . . .
H43A H 0.188682 0.010727 0.168593 0.104 Uiso 1 1 calc R U . . .
H43B H 0.226269 -0.010576 0.093858 0.104 Uiso 1 1 calc R U . . .
C44 C 0.2064(3) 0.1434(4) 0.1933(6) 0.088(2) Uani 1 1 d . . . . .
C45 C 0.2334(3) 0.2168(4) 0.2071(5) 0.083(2) Uani 1 1 d . . . . .
C46 C 0.2243(3) 0.2525(4) 0.3131(5) 0.085(2) Uani 1 1 d . . . . .
H46A H 0.236296 0.218898 0.374630 0.102 Uiso 1 1 calc R U . . .
H46B H 0.189491 0.260009 0.308748 0.102 Uiso 1 1 calc R U . . .
C47 C 0.2873(3) 0.2057(4) 0.2169(7) 0.096(2) Uani 1 1 d . . . . .
H47A H 0.293942 0.182810 0.149959 0.115 Uiso 1 1 calc R U . . .
H47B H 0.299554 0.171729 0.277832 0.115 Uiso 1 1 calc R U . . .
C48 C 0.2148(3) 0.2681(5) 0.1132(6) 0.103(2) Uani 1 1 d . . . . .
H48A H 0.179824 0.275413 0.106579 0.124 Uiso 1 1 calc R U . . .
H48B H 0.220568 0.245339 0.045424 0.124 Uiso 1 1 calc R U . . .
C49 C 0.2508(3) 0.3291(4) 0.3310(6) 0.081(2) Uani 1 1 d . . . . .
H49 H 0.244466 0.352792 0.398508 0.098 Uiso 1 1 calc R U . . .
C50 C 0.2322(3) 0.3797(4) 0.2351(6) 0.096(2) Uani 1 1 d . . . . .
H50A H 0.197461 0.388681 0.230150 0.115 Uiso 1 1 calc R U . . .
H50B H 0.248876 0.428498 0.245543 0.115 Uiso 1 1 calc R U . . .
C51 C 0.2406(4) 0.3441(5) 0.1310(6) 0.106(3) Uani 1 1 d . . . . .
H51 H 0.228211 0.377920 0.068873 0.127 Uiso 1 1 calc R U . . .
C52 C 0.2941(3) 0.3334(5) 0.1407(6) 0.107(3) Uani 1 1 d . . . . .
H52A H 0.310637 0.382260 0.151860 0.129 Uiso 1 1 calc R U . . .
H52B H 0.300874 0.311081 0.073449 0.129 Uiso 1 1 calc R U . . .
C53 C 0.3127(3) 0.2820(5) 0.2359(6) 0.096(2) Uani 1 1 d . . . . .
H53 H 0.347945 0.274420 0.241342 0.116 Uiso 1 1 calc R U . . .
C54 C 0.3038(3) 0.3133(4) 0.3429(5) 0.0784(19) Uani 1 1 d . . . . .
C55 C 0.3441(2) 0.3647(4) 0.4106(5) 0.0705(17) Uani 1 1 d . . . . .
C56 C 0.3289(2) 0.4150(4) 0.4979(5) 0.0719(18) Uani 1 1 d . . . . .
H56 H 0.302474 0.390695 0.527271 0.086 Uiso 1 1 calc R U . . .
C57 C 0.3131(3) 0.4911(4) 0.4515(6) 0.082(2) Uani 1 1 d . . . . .
H57A H 0.284574 0.485227 0.393023 0.098 Uiso 1 1 calc R U . . .
H57B H 0.303829 0.522677 0.508489 0.098 Uiso 1 1 calc R U . . .
C58 C 0.3527(3) 0.5288(4) 0.4076(5) 0.080(2) Uani 1 1 d . . . . .
H58 H 0.341602 0.579004 0.378252 0.096 Uiso 1 1 calc R U . . .
C59 C 0.3642(3) 0.4801(4) 0.3177(5) 0.086(2) Uani 1 1 d . . . . .
H59A H 0.335383 0.474890 0.260041 0.104 Uiso 1 1 calc R U . . .
H59B H 0.389765 0.504027 0.286070 0.104 Uiso 1 1 calc R U . . .
C60 C 0.3808(2) 0.4037(4) 0.3609(5) 0.078(2) Uani 1 1 d . . . . .
H60 H 0.388689 0.372353 0.301123 0.093 Uiso 1 1 calc R U . . .
C61 C 0.4257(2) 0.4113(4) 0.4510(5) 0.0796(19) Uani 1 1 d . . . . .
H61A H 0.452126 0.434191 0.421358 0.095 Uiso 1 1 calc R U . . .
H61B H 0.436297 0.361226 0.479352 0.095 Uiso 1 1 calc R U . . .
C62 C 0.3736(2) 0.4244(4) 0.5879(5) 0.0728(18) Uani 1 1 d . . . . .
H62A H 0.365566 0.455914 0.646300 0.087 Uiso 1 1 calc R U . . .
H62B H 0.384090 0.374891 0.618884 0.087 Uiso 1 1 calc R U . . .
C63 C 0.3972(2) 0.5376(3) 0.4973(5) 0.0750(19) Uani 1 1 d . . . . .
H63A H 0.389485 0.569533 0.555533 0.090 Uiso 1 1 calc R U . . .
H63B H 0.423219 0.562010 0.467907 0.090 Uiso 1 1 calc R U . . .
C64 C 0.4141(2) 0.4604(3) 0.5430(5) 0.0672(17) Uani 1 1 d . . . . .
C65 C 0.4592(3) 0.4662(4) 0.6285(5) 0.0714(18) Uani 1 1 d . . . . .
C66 C 0.4917(2) 0.5217(3) 0.7984(5) 0.0730(18) Uani 1 1 d . . . . .
H66A H 0.518161 0.486765 0.793222 0.088 Uiso 1 1 calc R U . . .
H66B H 0.483266 0.515296 0.870262 0.088 Uiso 1 1 calc R U . . .
C67 C 0.5956(3) 0.6123(4) 1.0400(5) 0.0785(19) Uani 1 1 d . . . . .
H67A H 0.625738 0.620790 1.015027 0.118 Uiso 1 1 calc R U . . .
H67B H 0.600910 0.575763 1.098969 0.118 Uiso 1 1 calc R U . . .
H67C H 0.584388 0.659407 1.065814 0.118 Uiso 1 1 calc R U . . .
C68 C 0.5409(2) 0.7457(3) 0.7699(5) 0.0638(16) Uani 1 1 d . . . . .
H68 H 0.552434 0.795081 0.764127 0.077 Uiso 1 1 calc R U . . .
C69 C 0.5596(2) 0.7035(4) 0.8583(5) 0.0632(16) Uani 1 1 d . . . . .
H69 H 0.583458 0.724322 0.913490 0.076 Uiso 1 1 calc R U . . .
C70 C 0.5442(2) 0.6307(4) 0.8689(5) 0.0652(17) Uani 1 1 d . . . . .
C71 C 0.5084(2) 0.6003(3) 0.7875(5) 0.0648(17) Uani 1 1 d . . . . .
C72 C 0.4898(2) 0.6436(3) 0.7000(5) 0.0648(17) Uani 1 1 d . . . . .
H72 H 0.465571 0.623038 0.645305 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5050(2) 0.7173(4) 0.6877(5) 0.0647(17) Uani 1 1 d . . . . .
C74 C 0.3895(3) 0.8670(4) 0.3317(5) 0.0686(17) Uani 1 1 d . . . . .
C75 C 0.4255(2) 0.8418(4) 0.4274(5) 0.0663(17) Uani 1 1 d . . . . .
C76 C 0.4449(2) 0.8790(4) 0.5213(5) 0.0712(18) Uani 1 1 d . . . . .
H76 H 0.439494 0.930887 0.529250 0.085 Uiso 1 1 calc R U . . .
C77 C 0.4727(2) 0.8380(3) 0.6042(5) 0.0653(17) Uani 1 1 d . . . . .
H77 H 0.485943 0.862345 0.670004 0.078 Uiso 1 1 calc R U . . .
C78 C 0.4815(2) 0.7620(3) 0.5931(5) 0.0629(16) Uani 1 1 d . . . . .
C79 C 0.4638(2) 0.7273(4) 0.4951(5) 0.0676(17) Uani 1 1 d . . . . .
H79 H 0.471263 0.676509 0.483725 0.081 Uiso 1 1 calc R U . . .
C80 C 0.4352(2) 0.7677(4) 0.4149(5) 0.0669(17) Uani 1 1 d . . . . .
C81 C 0.4063(2) 0.7404(4) 0.3107(5) 0.0677(17) Uani 1 1 d . . . . .
C82 C 0.2664(3) 0.8349(4) 0.0693(6) 0.0796(19) Uani 1 1 d . . . . .
H82 H 0.236603 0.859873 0.065498 0.096 Uiso 1 1 calc R U . . .
C83 C 0.3007(3) 0.8365(4) 0.1633(5) 0.0747(19) Uani 1 1 d . . . . .
H83 H 0.294231 0.862352 0.224649 0.090 Uiso 1 1 calc R U . . .
C84 C 0.3437(2) 0.8014(4) 0.1688(5) 0.0645(17) Uani 1 1 d . . . . .
C85 C 0.3526(3) 0.7613(4) 0.0805(5) 0.0780(19) Uani 1 1 d . . . . .
H85 H 0.382051 0.735240 0.084326 0.094 Uiso 1 1 calc R U . . .
C86 C 0.3185(3) 0.7600(5) -0.0115(6) 0.090(2) Uani 1 1 d . . . . .
H86 H 0.324673 0.732902 -0.071989 0.108 Uiso 1 1 calc R U . . .
C87 C 0.2760(3) 0.7963(4) -0.0195(5) 0.081(2) Uani 1 1 d . . . . .
C88 C 0.2391(4) 0.7952(7) -0.1208(7) 0.125(3) 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 C21 1.307(10) . ?
F2 C21 1.347(10) . ?
F3 C21 1.334(10) . ?
F4 C88 1.261(13) . ?
F5 C88 1.364(11) . ?
F6 C88 1.302(10) . ?
O8 C35 1.218(8) . ?
O7 C28 1.210(8) . ?
O9 C39 1.371(8) . ?
O9 C42 1.435(8) . ?
O10 C44 1.356(8) . ?
O10 C43 1.428(8) . ?
O11 C44 1.197(8) . ?
O12 O13 1.460(6) . ?
O12 C54 1.465(8) . ?
O13 C55 1.457(7) . ?
O14 C65 1.200(8) . ?
O15 C65 1.356(8) . ?
O15 C66 1.441(7) . ?
O16 C70 1.352(7) . ?
O16 C67 1.438(7) . ?
O17 C81 1.207(7) . ?
O18 C74 1.198(7) . ?
N19 C28 1.414(9) . ?
N19 C35 1.424(9) . ?
N19 C25 1.437(10) . ?
N20 C74 1.413(8) . ?
N20 C81 1.421(8) . ?
N20 C84 1.423(8) . ?
C21 C22 1.500(13) . ?
C22 C23 1.373(10) . ?
C22 C27 1.399(11) . ?
C23 C24 1.367(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(10) . ?
C26 C27 1.393(11) . ?
C26 H26 0.9500 . ?
C28 C29 1.456(11) . ?
C27 H27 0.9500 . ?
C29 C30 1.374(10) . ?
C29 C34 1.390(9) . ?
C30 C31 1.377(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.428(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(10) . ?
C32 C36 1.468(10) . ?
C33 C34 1.354(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.463(11) . ?
C36 C37 1.383(10) . ?
C36 C41 1.413(10) . ?
C37 C38 1.382(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.401(10) . ?
C40 C41 1.363(10) . ?
C40 C43 1.520(10) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.515(10) . ?
C45 C48 1.512(10) . ?
C45 C47 1.526(10) . ?
C45 C46 1.549(9) . ?
C46 C49 1.559(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C53 1.540(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C51 1.539(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.510(9) . ?
C49 C50 1.523(10) . ?
C49 H49 1.0000 . ?
C50 C51 1.520(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.515(11) . ?
C51 H51 1.0000 . ?
C52 C53 1.525(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.529(9) . ?
C53 H53 1.0000 . ?
C54 C55 1.585(9) . ?
C55 C60 1.490(9) . ?
C55 C56 1.548(9) . ?
C56 C57 1.516(9) . ?
C56 C62 1.541(9) . ?
C56 H56 1.0000 . ?
C57 C58 1.506(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.518(9) . ?
C58 C63 1.535(9) . ?
C58 H58 1.0000 . ?
C59 C60 1.514(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.542(9) . ?
C60 H60 1.0000 . ?
C61 C64 1.544(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C64 1.521(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.537(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.512(9) . ?
C66 C71 1.499(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.368(8) . ?
C68 C73 1.404(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.410(8) . ?
C71 C72 1.370(8) . ?
C72 C73 1.405(8) . ?
C72 H72 0.9500 . ?
C73 C78 1.485(8) . ?
C74 C75 1.494(9) . ?
C75 C80 1.370(8) . ?
C75 C76 1.378(8) . ?
C76 C77 1.392(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(8) . ?
C79 C80 1.375(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.493(9) . ?
C82 C83 1.383(9) . ?
C82 C87 1.388(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.364(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.390(9) . ?
C85 C86 1.362(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.358(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.488(11) . ?

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
C39 O9 C42 118.0(6) . . ?
C44 O10 C43 117.2(6) . . ?
O13 O12 C54 89.6(4) . . ?
C55 O13 O12 91.8(4) . . ?
C65 O15 C66 116.8(5) . . ?
C70 O16 C67 117.5(5) . . ?
C28 N19 C35 109.9(7) . . ?
C28 N19 C25 126.0(6) . . ?
C35 N19 C25 124.0(6) . . ?
C74 N20 C81 111.5(5) . . ?
C74 N20 C84 124.0(5) . . ?
C81 N20 C84 124.4(5) . . ?
F1 C21 F3 107.9(9) . . ?
F1 C21 F2 106.5(9) . . ?
F3 C21 F2 103.7(8) . . ?
F1 C21 C22 114.1(8) . . ?
F3 C21 C22 112.9(9) . . ?
F2 C21 C22 111.1(9) . . ?
C23 C22 C27 119.6(9) . . ?
C23 C22 C21 120.5(9) . . ?
C27 C22 C21 119.9(9) . . ?
C24 C23 C22 121.5(8) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 118.8(8) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 121.8(9) . . ?
C24 C25 N19 119.4(8) . . ?
C26 C25 N19 118.8(8) . . ?
C25 C26 C27 119.4(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
O7 C28 N19 123.8(8) . . ?
O7 C28 C29 129.8(7) . . ?
N19 C28 C29 106.3(7) . . ?
C26 C27 C22 118.9(8) . . ?
C26 C27 H27 120.6 . . ?
C22 C27 H27 120.6 . . ?
C30 C29 C34 119.8(8) . . ?
C30 C29 C28 130.8(7) . . ?
C34 C29 C28 109.3(7) . . ?
C29 C30 C31 119.2(7) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C30 C31 C32 121.3(8) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 117.9(8) . . ?
C33 C32 C36 120.4(7) . . ?
C31 C32 C36 121.7(7) . . ?
C34 C33 C32 119.1(7) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C29 122.6(8) . . ?
C33 C34 C35 129.4(7) . . ?
C29 C34 C35 108.0(7) . . ?
O8 C35 N19 125.1(8) . . ?
O8 C35 C34 128.4(7) . . ?
N19 C35 C34 106.5(7) . . ?
C37 C36 C41 117.3(8) . . ?
C37 C36 C32 123.5(7) . . ?
C41 C36 C32 119.3(7) . . ?
C38 C37 C36 122.2(7) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 118.5(8) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
O9 C39 C38 123.8(8) . . ?
O9 C39 C40 114.8(7) . . ?
C38 C39 C40 121.4(8) . . ?
C41 C40 C39 118.2(7) . . ?
C41 C40 C43 123.7(7) . . ?
C39 C40 C43 118.1(7) . . ?
C40 C41 C36 122.3(7) . . ?
C40 C41 H41 118.8 . . ?
C36 C41 H41 118.8 . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C40 111.0(6) . . ?
O10 C43 H43A 109.4 . . ?
C40 C43 H43A 109.4 . . ?
O10 C43 H43B 109.4 . . ?
C40 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O11 C44 O10 122.1(7) . . ?
O11 C44 C45 126.5(7) . . ?
O10 C44 C45 111.4(7) . . ?
C48 C45 C44 110.1(6) . . ?
C48 C45 C47 109.5(6) . . ?
C44 C45 C47 112.0(6) . . ?
C48 C45 C46 109.7(6) . . ?
C44 C45 C46 107.1(6) . . ?
C47 C45 C46 108.4(6) . . ?
C45 C46 C49 109.4(6) . . ?
C45 C46 H46A 109.8 . . ?
C49 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C49 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C45 C47 C53 109.2(6) . . ?
C45 C47 H47A 109.8 . . ?
C53 C47 H47A 109.8 . . ?
C45 C47 H47B 109.8 . . ?
C53 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C45 C48 C51 109.7(6) . . ?
C45 C48 H48A 109.7 . . ?
C51 C48 H48A 109.7 . . ?
C45 C48 H48B 109.7 . . ?
C51 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 112.2(6) . . ?
C54 C49 C46 107.1(6) . . ?
C50 C49 C46 108.9(6) . . ?
C54 C49 H49 109.5 . . ?
C50 C49 H49 109.5 . . ?
C46 C49 H49 109.5 . . ?
C51 C50 C49 110.5(6) . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 107.8(7) . . ?
C52 C51 C48 110.0(7) . . ?
C50 C51 C48 110.3(7) . . ?
C52 C51 H51 109.6 . . ?
C50 C51 H51 109.6 . . ?
C48 C51 H51 109.6 . . ?
C51 C52 C53 109.2(7) . . ?
C51 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C52 C53 C54 112.6(7) . . ?
C52 C53 C47 109.4(7) . . ?
C54 C53 C47 108.1(6) . . ?
C52 C53 H53 108.9 . . ?
C54 C53 H53 108.9 . . ?
C47 C53 H53 108.9 . . ?
O12 C54 C49 109.0(6) . . ?
O12 C54 C53 108.9(6) . . ?
C49 C54 C53 108.2(6) . . ?
O12 C54 C55 86.6(5) . . ?
C49 C54 C55 123.3(6) . . ?
C53 C54 C55 117.6(6) . . ?
O13 C55 C60 110.6(6) . . ?
O13 C55 C56 108.2(5) . . ?
C60 C55 C56 110.0(5) . . ?
O13 C55 C54 85.2(5) . . ?
C60 C55 C54 122.4(5) . . ?
C56 C55 C54 116.7(6) . . ?
C57 C56 C62 109.2(5) . . ?
C57 C56 C55 110.5(5) . . ?
C62 C56 C55 106.6(5) . . ?
C57 C56 H56 110.2 . . ?
C62 C56 H56 110.2 . . ?
C55 C56 H56 110.2 . . ?
C58 C57 C56 110.9(6) . . ?
C58 C57 H57A 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C59 107.7(6) . . ?
C57 C58 C63 110.0(5) . . ?
C59 C58 C63 110.1(6) . . ?
C57 C58 H58 109.7 . . ?
C59 C58 H58 109.7 . . ?
C63 C58 H58 109.7 . . ?
C60 C59 C58 110.2(5) . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C55 C60 C59 112.4(6) . . ?
C55 C60 C61 106.0(5) . . ?
C59 C60 C61 110.0(6) . . ?
C55 C60 H60 109.5 . . ?
C59 C60 H60 109.5 . . ?
C61 C60 H60 109.5 . . ?
C60 C61 C64 109.8(5) . . ?
C60 C61 H61A 109.7 . . ?
C64 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C64 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C64 C62 C56 110.2(5) . . ?
C64 C62 H62A 109.6 . . ?
C56 C62 H62A 109.6 . . ?
C64 C62 H62B 109.6 . . ?
C56 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C58 C63 C64 109.7(5) . . ?
C58 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
C58 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 C62 111.2(5) . . ?
C65 C64 C63 111.5(5) . . ?
C62 C64 C63 108.6(5) . . ?
C65 C64 C61 107.5(6) . . ?
C62 C64 C61 109.1(5) . . ?
C63 C64 C61 109.0(5) . . ?
O14 C65 O15 122.0(7) . . ?
O14 C65 C64 127.1(6) . . ?
O15 C65 C64 110.8(6) . . ?
O15 C66 C71 111.7(5) . . ?
O15 C66 H66A 109.3 . . ?
C71 C66 H66A 109.3 . . ?
O15 C66 H66B 109.3 . . ?
C71 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
O16 C67 H67A 109.5 . . ?
O16 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O16 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 121.0(6) . . ?
C69 C68 H68 119.5 . . ?
C73 C68 H68 119.5 . . ?
C68 C69 C70 121.2(6) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
O16 C70 C69 126.3(6) . . ?
O16 C70 C71 114.5(6) . . ?
C69 C70 C71 119.2(5) . . ?
C72 C71 C70 118.8(6) . . ?
C72 C71 C66 121.7(6) . . ?
C70 C71 C66 119.5(5) . . ?
C71 C72 C73 122.8(6) . . ?
C71 C72 H72 118.6 . . ?
C73 C72 H72 118.6 . . ?
C68 C73 C72 117.0(6) . . ?
C68 C73 C78 123.3(6) . . ?
C72 C73 C78 119.7(6) . . ?
O18 C74 N20 126.0(6) . . ?
O18 C74 C75 128.5(6) . . ?
N20 C74 C75 105.5(6) . . ?
C80 C75 C76 120.7(6) . . ?
C80 C75 C74 108.7(6) . . ?
C76 C75 C74 130.4(6) . . ?
C75 C76 C77 117.8(6) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C78 121.7(6) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 H77 119.1 . . ?
C79 C78 C77 119.0(6) . . ?
C79 C78 C73 120.3(6) . . ?
C77 C78 C73 120.4(5) . . ?
C80 C79 C78 118.7(6) . . ?
C80 C79 H79 120.6 . . ?
C78 C79 H79 120.6 . . ?
C75 C80 C79 121.9(6) . . ?
C75 C80 C81 109.3(6) . . ?
C79 C80 C81 128.5(6) . . ?
O17 C81 N20 125.1(6) . . ?
O17 C81 C80 129.8(6) . . ?
N20 C81 C80 105.0(6) . . ?
C83 C82 C87 119.2(7) . . ?
C83 C82 H82 120.4 . . ?
C87 C82 H82 120.4 . . ?
C84 C83 C82 120.6(6) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C83 C84 C85 119.9(6) . . ?
C83 C84 N20 120.7(6) . . ?
C85 C84 N20 119.4(6) . . ?
C86 C85 C84 118.9(7) . . ?
C86 C85 H85 120.6 . . ?
C84 C85 H85 120.6 . . ?
C87 C86 C85 122.1(7) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C86 C87 C82 119.3(6) . . ?
C86 C87 C88 121.7(7) . . ?
C82 C87 C88 119.0(7) . . ?
F4 C88 F6 108.7(10) . . ?
F4 C88 F5 103.7(9) . . ?
F6 C88 F5 104.0(9) . . ?
F4 C88 C87 114.6(9) . . ?
F6 C88 C87 114.5(8) . . ?
F5 C88 C87 110.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C54 O12 O13 C55 20.8(5) . . . . ?
F1 C21 C22 C23 -21.8(13) . . . . ?
F3 C21 C22 C23 101.9(10) . . . . ?
F2 C21 C22 C23 -142.1(8) . . . . ?
F1 C21 C22 C27 160.7(9) . . . . ?
F3 C21 C22 C27 -75.6(11) . . . . ?
F2 C21 C22 C27 40.3(11) . . . . ?
C27 C22 C23 C24 0.8(12) . . . . ?
C21 C22 C23 C24 -176.7(8) . . . . ?
C22 C23 C24 C25 2.0(12) . . . . ?
C23 C24 C25 C26 -4.1(11) . . . . ?
C23 C24 C25 N19 176.6(7) . . . . ?
C28 N19 C25 C24 45.0(10) . . . . ?
C35 N19 C25 C24 -139.7(7) . . . . ?
C28 N19 C25 C26 -134.3(7) . . . . ?
C35 N19 C25 C26 40.9(10) . . . . ?
C24 C25 C26 C27 3.2(12) . . . . ?
N19 C25 C26 C27 -177.4(7) . . . . ?
C35 N19 C28 O7 -177.3(7) . . . . ?
C25 N19 C28 O7 -1.5(11) . . . . ?
C35 N19 C28 C29 0.6(8) . . . . ?
C25 N19 C28 C29 176.4(6) . . . . ?
C25 C26 C27 C22 -0.2(12) . . . . ?
C23 C22 C27 C26 -1.7(12) . . . . ?
C21 C22 C27 C26 175.9(8) . . . . ?
O7 C28 C29 C30 -0.7(14) . . . . ?
N19 C28 C29 C30 -178.5(8) . . . . ?
O7 C28 C29 C34 177.2(8) . . . . ?
N19 C28 C29 C34 -0.6(8) . . . . ?
C34 C29 C30 C31 0.0(12) . . . . ?
C28 C29 C30 C31 177.7(8) . . . . ?
C29 C30 C31 C32 -0.9(12) . . . . ?
C30 C31 C32 C33 2.0(11) . . . . ?
C30 C31 C32 C36 -178.3(7) . . . . ?
C31 C32 C33 C34 -2.4(11) . . . . ?
C36 C32 C33 C34 177.9(7) . . . . ?
C32 C33 C34 C29 1.7(11) . . . . ?
C32 C33 C34 C35 -177.1(7) . . . . ?
C30 C29 C34 C33 -0.5(11) . . . . ?
C28 C29 C34 C33 -178.6(7) . . . . ?
C30 C29 C34 C35 178.5(7) . . . . ?
C28 C29 C34 C35 0.4(8) . . . . ?
C28 N19 C35 O8 -179.7(7) . . . . ?
C25 N19 C35 O8 4.3(11) . . . . ?
C28 N19 C35 C34 -0.4(8) . . . . ?
C25 N19 C35 C34 -176.3(6) . . . . ?
C33 C34 C35 O8 -1.8(14) . . . . ?
C29 C34 C35 O8 179.3(8) . . . . ?
C33 C34 C35 N19 178.9(7) . . . . ?
C29 C34 C35 N19 0.0(8) . . . . ?
C33 C32 C36 C37 145.6(7) . . . . ?
C31 C32 C36 C37 -34.0(11) . . . . ?
C33 C32 C36 C41 -33.6(10) . . . . ?
C31 C32 C36 C41 146.7(7) . . . . ?
C41 C36 C37 C38 2.6(11) . . . . ?
C32 C36 C37 C38 -176.7(7) . . . . ?
C36 C37 C38 C39 -0.1(11) . . . . ?
C42 O9 C39 C38 -3.8(10) . . . . ?
C42 O9 C39 C40 176.9(6) . . . . ?
C37 C38 C39 O9 178.3(6) . . . . ?
C37 C38 C39 C40 -2.4(11) . . . . ?
O9 C39 C40 C41 -178.3(6) . . . . ?
C38 C39 C40 C41 2.4(10) . . . . ?
O9 C39 C40 C43 3.2(9) . . . . ?
C38 C39 C40 C43 -176.1(6) . . . . ?
C39 C40 C41 C36 0.2(10) . . . . ?
C43 C40 C41 C36 178.6(6) . . . . ?
C37 C36 C41 C40 -2.6(10) . . . . ?
C32 C36 C41 C40 176.7(7) . . . . ?
C44 O10 C43 C40 96.4(7) . . . . ?
C41 C40 C43 O10 0.4(10) . . . . ?
C39 C40 C43 O10 178.7(6) . . . . ?
C43 O10 C44 O11 -3.5(11) . . . . ?
C43 O10 C44 C45 177.2(6) . . . . ?
O11 C44 C45 C48 -101.2(9) . . . . ?
O10 C44 C45 C48 78.0(8) . . . . ?
O11 C44 C45 C47 136.7(8) . . . . ?
O10 C44 C45 C47 -44.1(8) . . . . ?
O11 C44 C45 C46 18.0(11) . . . . ?
O10 C44 C45 C46 -162.8(6) . . . . ?
C48 C45 C46 C49 -59.8(8) . . . . ?
C44 C45 C46 C49 -179.3(6) . . . . ?
C47 C45 C46 C49 59.8(8) . . . . ?
C48 C45 C47 C53 60.1(8) . . . . ?
C44 C45 C47 C53 -177.4(6) . . . . ?
C46 C45 C47 C53 -59.6(8) . . . . ?
C44 C45 C48 C51 177.0(7) . . . . ?
C47 C45 C48 C51 -59.5(8) . . . . ?
C46 C45 C48 C51 59.4(9) . . . . ?
C45 C46 C49 C54 -62.5(7) . . . . ?
C45 C46 C49 C50 59.0(8) . . . . ?
C54 C49 C50 C51 59.3(8) . . . . ?
C46 C49 C50 C51 -59.1(8) . . . . ?
C49 C50 C51 C52 -60.8(9) . . . . ?
C49 C50 C51 C48 59.3(9) . . . . ?
C45 C48 C51 C52 59.6(8) . . . . ?
C45 C48 C51 C50 -59.2(9) . . . . ?
C50 C51 C52 C53 60.6(8) . . . . ?
C48 C51 C52 C53 -59.7(8) . . . . ?
C51 C52 C53 C54 -59.9(9) . . . . ?
C51 C52 C53 C47 60.3(8) . . . . ?
C45 C47 C53 C52 -60.4(8) . . . . ?
C45 C47 C53 C54 62.5(8) . . . . ?
O13 O12 C54 C49 -143.2(5) . . . . ?
O13 O12 C54 C53 99.0(6) . . . . ?
O13 O12 C54 C55 -19.1(4) . . . . ?
C50 C49 C54 O12 -172.7(5) . . . . ?
C46 C49 C54 O12 -53.3(7) . . . . ?
C50 C49 C54 C53 -54.5(8) . . . . ?
C46 C49 C54 C53 64.9(7) . . . . ?
C50 C49 C54 C55 88.6(8) . . . . ?
C46 C49 C54 C55 -152.0(6) . . . . ?
C52 C53 C54 O12 173.8(6) . . . . ?
C47 C53 C54 O12 52.8(8) . . . . ?
C52 C53 C54 C49 55.4(8) . . . . ?
C47 C53 C54 C49 -65.5(8) . . . . ?
C52 C53 C54 C55 -90.0(8) . . . . ?
C47 C53 C54 C55 149.0(6) . . . . ?
O12 O13 C55 C60 -142.2(5) . . . . ?
O12 O13 C55 C56 97.3(5) . . . . ?
O12 O13 C55 C54 -19.3(4) . . . . ?
O12 C54 C55 O13 19.2(4) . . . . ?
C49 C54 C55 O13 129.8(6) . . . . ?
C53 C54 C55 O13 -90.3(7) . . . . ?
O12 C54 C55 C60 130.6(6) . . . . ?
C49 C54 C55 C60 -118.9(7) . . . . ?
C53 C54 C55 C60 21.0(10) . . . . ?
O12 C54 C55 C56 -88.8(6) . . . . ?
C49 C54 C55 C56 21.8(9) . . . . ?
C53 C54 C55 C56 161.6(6) . . . . ?
O13 C55 C56 C57 174.5(5) . . . . ?
C60 C55 C56 C57 53.5(7) . . . . ?
C54 C55 C56 C57 -91.7(7) . . . . ?
O13 C55 C56 C62 55.9(7) . . . . ?
C60 C55 C56 C62 -65.0(7) . . . . ?
C54 C55 C56 C62 149.8(5) . . . . ?
C62 C56 C57 C58 58.5(7) . . . . ?
C55 C56 C57 C58 -58.5(7) . . . . ?
C56 C57 C58 C59 61.4(7) . . . . ?
C56 C57 C58 C63 -58.6(7) . . . . ?
C57 C58 C59 C60 -60.5(8) . . . . ?
C63 C58 C59 C60 59.5(7) . . . . ?
O13 C55 C60 C59 -173.6(5) . . . . ?
C56 C55 C60 C59 -54.1(7) . . . . ?
C54 C55 C60 C59 88.8(7) . . . . ?
O13 C55 C60 C61 -53.5(7) . . . . ?
C56 C55 C60 C61 66.0(7) . . . . ?
C54 C55 C60 C61 -151.0(6) . . . . ?
C58 C59 C60 C55 58.8(8) . . . . ?
C58 C59 C60 C61 -59.1(7) . . . . ?
C55 C60 C61 C64 -62.8(7) . . . . ?
C59 C60 C61 C64 59.0(7) . . . . ?
C57 C56 C62 C64 -59.6(7) . . . . ?
C55 C56 C62 C64 59.8(7) . . . . ?
C57 C58 C63 C64 58.9(7) . . . . ?
C59 C58 C63 C64 -59.6(7) . . . . ?
C56 C62 C64 C65 -176.8(5) . . . . ?
C56 C62 C64 C63 60.2(6) . . . . ?
C56 C62 C64 C61 -58.4(7) . . . . ?
C58 C63 C64 C65 177.6(6) . . . . ?
C58 C63 C64 C62 -59.6(6) . . . . ?
C58 C63 C64 C61 59.1(7) . . . . ?
C60 C61 C64 C65 -179.8(5) . . . . ?
C60 C61 C64 C62 59.6(7) . . . . ?
C60 C61 C64 C63 -58.8(7) . . . . ?
C66 O15 C65 O14 4.5(8) . . . . ?
C66 O15 C65 C64 -172.4(5) . . . . ?
C62 C64 C65 O14 127.6(7) . . . . ?
C63 C64 C65 O14 -111.1(7) . . . . ?
C61 C64 C65 O14 8.3(9) . . . . ?
C62 C64 C65 O15 -55.7(7) . . . . ?
C63 C64 C65 O15 65.6(7) . . . . ?
C61 C64 C65 O15 -175.1(5) . . . . ?
C65 O15 C66 C71 97.8(6) . . . . ?
C73 C68 C69 C70 1.1(9) . . . . ?
C67 O16 C70 C69 1.1(9) . . . . ?
C67 O16 C70 C71 -178.0(5) . . . . ?
C68 C69 C70 O16 -179.9(6) . . . . ?
C68 C69 C70 C71 -0.8(9) . . . . ?
O16 C70 C71 C72 179.5(5) . . . . ?
C69 C70 C71 C72 0.2(9) . . . . ?
O16 C70 C71 C66 -0.8(8) . . . . ?
C69 C70 C71 C66 179.9(6) . . . . ?
O15 C66 C71 C72 -8.3(8) . . . . ?
O15 C66 C71 C70 172.0(5) . . . . ?
C70 C71 C72 C73 0.1(9) . . . . ?
C66 C71 C72 C73 -179.6(6) . . . . ?
C69 C68 C73 C72 -0.8(9) . . . . ?
C69 C68 C73 C78 176.4(6) . . . . ?
C71 C72 C73 C68 0.2(9) . . . . ?
C71 C72 C73 C78 -177.1(6) . . . . ?
C81 N20 C74 O18 178.4(6) . . . . ?
C84 N20 C74 O18 -5.3(10) . . . . ?
C81 N20 C74 C75 -1.0(7) . . . . ?
C84 N20 C74 C75 175.3(5) . . . . ?
O18 C74 C75 C80 -178.9(7) . . . . ?
N20 C74 C75 C80 0.5(7) . . . . ?
O18 C74 C75 C76 7.0(11) . . . . ?
N20 C74 C75 C76 -173.6(6) . . . . ?
C80 C75 C76 C77 -2.9(9) . . . . ?
C74 C75 C76 C77 170.7(6) . . . . ?
C75 C76 C77 C78 1.0(9) . . . . ?
C76 C77 C78 C79 2.8(9) . . . . ?
C76 C77 C78 C73 -170.9(6) . . . . ?
C68 C73 C78 C79 151.0(6) . . . . ?
C72 C73 C78 C79 -31.9(8) . . . . ?
C68 C73 C78 C77 -35.5(9) . . . . ?
C72 C73 C78 C77 141.6(6) . . . . ?
C77 C78 C79 C80 -4.6(9) . . . . ?
C73 C78 C79 C80 169.1(6) . . . . ?
C76 C75 C80 C79 1.0(10) . . . . ?
C74 C75 C80 C79 -173.8(6) . . . . ?
C76 C75 C80 C81 174.9(6) . . . . ?
C74 C75 C80 C81 0.1(7) . . . . ?
C78 C79 C80 C75 2.8(9) . . . . ?
C78 C79 C80 C81 -169.8(6) . . . . ?
C74 N20 C81 O17 177.8(6) . . . . ?
C84 N20 C81 O17 1.5(10) . . . . ?
C74 N20 C81 C80 1.0(6) . . . . ?
C84 N20 C81 C80 -175.3(5) . . . . ?
C75 C80 C81 O17 -177.2(6) . . . . ?
C79 C80 C81 O17 -3.9(11) . . . . ?
C75 C80 C81 N20 -0.7(7) . . . . ?
C79 C80 C81 N20 172.7(6) . . . . ?
C87 C82 C83 C84 0.7(10) . . . . ?
C82 C83 C84 C85 -2.3(10) . . . . ?
C82 C83 C84 N20 179.8(6) . . . . ?
C74 N20 C84 C83 -40.1(9) . . . . ?
C81 N20 C84 C83 135.7(6) . . . . ?
C74 N20 C84 C85 142.0(6) . . . . ?
C81 N20 C84 C85 -42.1(8) . . . . ?
C83 C84 C85 C86 2.2(10) . . . . ?
N20 C84 C85 C86 -179.9(6) . . . . ?
C84 C85 C86 C87 -0.4(11) . . . . ?
C85 C86 C87 C82 -1.2(12) . . . . ?
C85 C86 C87 C88 179.3(9) . . . . ?
C83 C82 C87 C86 1.0(11) . . . . ?
C83 C82 C87 C88 -179.5(8) . . . . ?
C86 C87 C88 F4 80.5(13) . . . . ?
C82 C87 C88 F4 -99.0(11) . . . . ?
C86 C87 C88 F6 -152.9(9) . . . . ?
C82 C87 C88 F6 27.6(14) . . . . ?
C86 C87 C88 F5 -36.0(13) . . . . ?
C82 C87 C88 F5 144.5(8) . . . . ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.063


# start Validation Reply Form

_vrf_THETM01_2-127-6_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The value of sine(theta_max)/wavelength became slightly smaller due to 
the setting of the X-ray diffraction measurement at the synchrotron radiation 
facility and the wavelength used, but we believe that this does not significantly
 affect the results of the crystal structure analysis.
;

_vrf_PLAT340_2-127-6_sq          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01068 Ang.  
RESPONSE:This crystal structure has a large solvent region and was processed by 
the Squeeze method. This feature of the crystal structure increases the thermal 
vibration of the molecules and decreases the C-C bond precision. 
;

# end Validation Reply Form

_chemical_properties_physical    Light-sensitive,Light-sensitive
_exptl_crystal_preparation       Luminescent,Luminescent
