# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

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

data_zgy
_database_code_depnum_ccdc_archive 'CCDC 2521832'
loop_
_audit_author_name
_audit_author_address
YX
;AHTCM
China
;
_audit_update_record             
;
2026-01-11 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_audit_creation_date             2025-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H14 F3 N O'
_chemical_formula_sum            'C17 H14 F3 N O'
_chemical_formula_weight         305.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.54510(10)
_cell_length_b                   23.8249(8)
_cell_length_c                   32.5396(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.416(2)
_cell_angle_gamma                90
_cell_volume                     4298.7(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    18273
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.9480
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28270
_diffrn_reflns_point_group_measured_fraction_full 0.793
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.093
_diffrn_reflns_theta_min         2.298
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_full    0.614
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                12158
_reflns_number_total             13016
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 4073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         13016
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+2.3997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C50(H50), C56(H56), C68(H68), C76(H76), C61(H61)
2.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C27(H27A,H27B), C57(H57A,H57B), C65(H65A,H65B), C75(H75A,
 H75B), C5(H5A,H5B), C43(H43A,H43B), C23(H23A,H23B), C93(H93A,H93B), C95(H95A,
 H95B), C99(H99A,H99B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C38(H38), C58(H58), C60(H60), C62(H62), C64(H64), C70(H70),
 C72(H72), C74(H74), C78(H78), C80(H80), C82(H82), C86(H86), C90(H90), C92(H92),
  C94(H94), C98(H98), C100(H100), C102(H102), C51(H51), C13(H13), C53(H53),
 C55(H55), C7(H7), C29(H29), C59(H59), C15(H15), C31(H31), C63(H63), C2(H2),
 C33(H33), C67(H67), C17(H17), C35(H35), C71(H71), C9(H9), C73(H73), C37(H37),
 C19(H19), C77(H77), C39(H39), C79(H79), C83(H83), C21(H21), C85(H85), C87(H87),
  C11(H11), C89(H89), C45(H45), C47(H47), C3(H3), C97(H97), C49(H49), C101(H101)
;
_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
F001 F 0.3221(5) 0.76365(11) 0.48546(9) 0.0453(6) Uani 1 1 d . . . . .
F002 F 0.7923(5) 0.91116(11) 0.01585(9) 0.0436(6) Uani 1 1 d . . . . .
F003 F 0.7071(6) 1.22233(12) 0.07917(8) 0.0481(7) Uani 1 1 d . . . . .
F004 F 0.7783(6) 1.24193(11) 0.01587(9) 0.0484(7) Uani 1 1 d . . . . .
F005 F 0.2267(5) 1.09511(11) 0.48621(9) 0.0466(7) Uani 1 1 d . . . . .
F006 F -0.0646(5) 0.47817(13) 0.46705(10) 0.0535(8) Uani 1 1 d . . . . .
F007 F 0.6910(5) 0.57637(11) 0.01146(9) 0.0478(7) Uani 1 1 d . . . . .
F008 F 0.8225(6) 0.88899(12) 0.07972(9) 0.0528(7) Uani 1 1 d . . . . .
F009 F 0.2427(5) 0.43060(11) 0.48621(9) 0.0477(7) Uani 1 1 d . . . . .
O00A O 0.2260(5) 0.56000(12) 0.43336(8) 0.0293(6) Uani 1 1 d . . . . .
O00B O 0.7431(5) 1.11049(11) 0.06521(8) 0.0285(6) Uani 1 1 d . . . . .
F00C F 1.0228(5) 0.84413(12) 0.03484(11) 0.0562(9) Uani 1 1 d . . . . .
F00D F 0.4624(5) 1.19485(12) 0.03222(10) 0.0503(7) Uani 1 1 d . . . . .
F00E F 0.1779(6) 0.44651(12) 0.42211(8) 0.0532(8) Uani 1 1 d . . . . .
F00F F 0.3172(6) 0.78331(12) 0.42121(9) 0.0563(8) Uani 1 1 d . . . . .
F00G F 0.6445(7) 0.56133(12) 0.07579(9) 0.0589(8) Uani 1 1 d . . . . .
O00H O 0.5903(5) 0.78931(12) 0.06939(9) 0.0326(6) Uani 1 1 d . . . . .
O00I O 0.6767(5) 0.44793(12) 0.06571(9) 0.0333(6) Uani 1 1 d . . . . .
F00J F 0.2704(7) 1.11237(13) 0.42166(9) 0.0564(8) Uani 1 1 d . . . . .
F00K F 0.4800(4) 1.15773(12) 0.46583(10) 0.0509(7) Uani 1 1 d . . . . .
F00L F 0.3857(5) 0.53006(14) 0.03223(12) 0.0616(9) Uani 1 1 d . . . . .
O00M O 0.0702(5) 1.21689(13) 0.42838(9) 0.0383(7) Uani 1 1 d . . . . .
F00N F 0.5617(5) 0.82627(12) 0.46145(12) 0.0586(9) Uani 1 1 d . . . . .
O00O O 0.1321(5) 0.88807(14) 0.43362(9) 0.0378(7) Uani 1 1 d . . . . .
N00P N -0.1452(7) 0.68443(17) 0.43138(11) 0.0375(8) Uani 1 1 d . . . . .
N00Q N 0.3633(6) 0.98550(16) 0.06922(11) 0.0325(8) Uani 1 1 d . . . . .
N00R N 0.2360(6) 0.66560(16) 0.07037(11) 0.0330(8) Uani 1 1 d . . . . .
N00S N -0.2065(7) 1.01435(18) 0.43082(11) 0.0375(8) Uani 1 1 d . . . . .
N00T N -0.2674(7) 1.34243(17) 0.42793(11) 0.0364(8) Uani 1 1 d . . . . .
C1 C 0.7252(6) 1.07710(15) 0.22507(11) 0.0215(7) Uani 1 1 d . . . . .
C4 C 0.1838(6) 1.26257(15) 0.27404(11) 0.0205(7) Uani 1 1 d . . . . .
C6 C 0.6719(6) 0.71256(15) 0.14051(11) 0.0207(7) Uani 1 1 d . . . . .
N00X N 0.2960(7) 0.32633(17) 0.06948(11) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.2240(6) 0.91198(15) 0.23291(11) 0.0213(7) Uani 1 1 d . . . . .
C10 C 0.7551(6) 1.04159(15) 0.14238(11) 0.0223(7) Uani 1 1 d . . . . .
C12 C 0.6896(6) 0.42902(15) 0.26972(11) 0.0223(7) Uani 1 1 d . . . . .
C14 C 0.7011(6) 0.74399(15) 0.22452(11) 0.0213(7) Uani 1 1 d . . . . .
C16 C 0.7183(6) 0.76136(15) 0.26837(11) 0.0221(7) Uani 1 1 d . . . . .
C18 C 0.2185(6) 0.92956(16) 0.27683(11) 0.0223(7) Uani 1 1 d . . . . .
C20 C 0.8112(7) 0.86801(17) 0.04215(12) 0.0276(8) Uani 1 1 d . . . . .
C22 C 0.7114(7) 1.09579(16) 0.26866(12) 0.0238(8) Uani 1 1 d . . . . .
C24 C 0.2082(6) 0.59625(15) 0.27352(11) 0.0206(7) Uani 1 1 d . . . . .
C26 C 0.8842(7) 0.36096(17) 0.16971(13) 0.0303(9) Uani 1 1 d . . . . .
H26 H 1.012797 0.338030 0.160380 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2390(6) 0.63090(16) 0.35684(11) 0.0219(7) Uani 1 1 d . . . . .
C30 C 0.6932(6) 0.41120(15) 0.22592(11) 0.0221(7) Uani 1 1 d . . . . .
C32 C 0.1985(6) 1.24528(15) 0.23023(11) 0.0213(7) Uani 1 1 d . . . . .
C34 C 0.1610(6) 1.29429(16) 0.35797(11) 0.0237(7) Uani 1 1 d . . . . .
C36 C 0.1915(6) 0.57814(16) 0.22993(11) 0.0224(7) Uani 1 1 d . . . . .
C38 C 0.8618(7) 0.69483(18) 0.16519(12) 0.0302(9) Uani 1 1 d . . . . .
H38 H 0.983726 0.671633 0.153826 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7048(7) 0.37720(16) 0.14260(11) 0.0235(7) Uani 1 1 d . . . . .
C42 C 0.6661(7) 0.69711(16) 0.09538(12) 0.0256(8) Uani 1 1 d . . . . .
H42 H 0.775812 0.664197 0.091731 0.031 Uiso 1 1 calc R U . . .
C44 C 0.4788(8) 0.34066(17) 0.08210(12) 0.0280(8) Uani 1 1 d . . . . .
C46 C 0.5439(7) 1.00163(16) 0.08179(12) 0.0269(8) Uani 1 1 d . . . . .
C48 C 0.3382(8) 0.80563(18) 0.45855(13) 0.0323(9) Uani 1 1 d . . . . .
C50 C 0.1595(7) 1.30929(17) 0.40336(12) 0.0279(8) Uani 1 1 d . . . . .
H50 H 0.273859 1.341291 0.407463 0.034 Uiso 1 1 calc R U . . .
C52 C 0.2074(7) 0.96223(16) 0.36036(12) 0.0243(8) Uani 1 1 d . . . . .
C54 C 0.4231(7) 0.67962(16) 0.08158(12) 0.0256(8) Uani 1 1 d . . . . .
C56 C 0.7792(6) 1.02070(16) 0.09813(12) 0.0247(8) Uani 1 1 d . . . . .
H56 H 0.887144 0.987086 0.098992 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4197(7) 0.92654(17) 0.20744(12) 0.0287(8) Uani 1 1 d . . . . .
H58 H 0.549751 0.947775 0.218522 0.034 Uiso 1 1 calc R U . . .
C60 C 0.0451(7) 0.86416(17) 0.17412(13) 0.0300(9) Uani 1 1 d . . . . .
H60 H -0.083823 0.842894 0.162680 0.036 Uiso 1 1 calc R U . . .
C62 C -0.0193(7) 1.26142(18) 0.33998(13) 0.0295(8) Uani 1 1 d . . . . .
H62 H -0.151972 1.249433 0.356069 0.035 Uiso 1 1 calc R U . . .
C64 C 0.5191(7) 0.41029(18) 0.15716(12) 0.0303(9) Uani 1 1 d . . . . .
H64 H 0.393963 0.421690 0.138901 0.036 Uiso 1 1 calc R U . . .
C66 C 0.3153(8) 0.52162(18) 0.46251(12) 0.0299(8) Uani 1 1 d . . . . .
H66A H 0.304251 0.537689 0.490486 0.036 Uiso 1 1 calc R U . . .
H66B H 0.486522 0.512921 0.456881 0.036 Uiso 1 1 calc R U . . .
C68 C 0.2136(7) 0.97877(17) 0.40572(12) 0.0280(8) Uani 1 1 d . . . . .
H68 H 0.328627 1.010895 0.408455 0.034 Uiso 1 1 calc R U . . .
C70 C 0.9319(7) 0.76222(18) 0.33367(13) 0.0301(9) Uani 1 1 d . . . . .
H70 H 1.068244 0.751273 0.349585 0.036 Uiso 1 1 calc R U . . .
C72 C 0.9156(7) 0.74619(17) 0.29295(12) 0.0283(8) Uani 1 1 d . . . . .
H72 H 1.041386 0.724354 0.281377 0.034 Uiso 1 1 calc R U . . .
C74 C 0.0487(7) 0.59787(18) 0.34295(13) 0.0303(9) Uani 1 1 d . . . . .
H74 H -0.073018 0.586730 0.361667 0.036 Uiso 1 1 calc R U . . .
C76 C 0.2663(7) 0.65022(16) 0.40095(12) 0.0263(8) Uani 1 1 d . . . . .
H76 H 0.375331 0.683637 0.400676 0.032 Uiso 1 1 calc R U . . .
C78 C -0.0077(7) 1.24604(18) 0.29904(12) 0.0284(8) Uani 1 1 d . . . . .
H78 H -0.133103 1.223665 0.287609 0.034 Uiso 1 1 calc R U . . .
C80 C 0.3987(7) 0.62912(18) 0.28793(12) 0.0293(8) Uani 1 1 d . . . . .
H80 H 0.521568 0.640041 0.269368 0.035 Uiso 1 1 calc R U . . .
C82 C 0.0391(7) 0.88015(17) 0.21504(12) 0.0272(8) Uani 1 1 d . . . . .
H82 H -0.094134 0.869200 0.231394 0.033 Uiso 1 1 calc R U . . .
C84 C 0.1660(8) 0.46953(18) 0.45941(13) 0.0310(9) Uani 1 1 d . . . . .
C86 C 0.5123(7) 0.42712(18) 0.19791(12) 0.0286(8) Uani 1 1 d . . . . .
H86 H 0.382601 0.449875 0.207050 0.034 Uiso 1 1 calc R U . . .
C88 C -0.0806(7) 1.32821(17) 0.41664(12) 0.0269(8) Uani 1 1 d . . . . .
C90 C 0.5553(7) 0.80964(18) 0.32773(13) 0.0315(9) Uani 1 1 d . . . . .
H90 H 0.429970 0.831375 0.339540 0.038 Uiso 1 1 calc R U . . .
C92 C 0.4247(7) 0.91038(19) 0.16674(13) 0.0314(9) Uani 1 1 d . . . . .
H92 H 0.557787 0.920905 0.150201 0.038 Uiso 1 1 calc R U . . .
C94 C 0.3613(7) 1.29616(18) 0.29259(12) 0.0300(8) Uani 1 1 d . . . . .
H94 H 0.493079 1.308749 0.276534 0.036 Uiso 1 1 calc R U . . .
C96 C 0.0328(7) 0.66919(17) 0.41819(11) 0.0263(8) Uani 1 1 d . . . . .
C98 C -0.0113(8) 0.5296(2) 0.17389(13) 0.0368(10) Uani 1 1 d . . . . .
H98 H -0.143726 0.507621 0.164604 0.044 Uiso 1 1 calc R U . . .
C100 C 0.4937(7) 0.74555(18) 0.15850(13) 0.0303(9) Uani 1 1 d . . . . .
H100 H 0.359308 0.757499 0.142466 0.036 Uiso 1 1 calc R U . . .
C102 C 0.5680(7) 1.07549(18) 0.15537(12) 0.0296(8) Uani 1 1 d . . . . .
H102 H 0.447604 1.086915 0.136204 0.036 Uiso 1 1 calc R U . . .
C51 C 0.3508(7) 1.31149(17) 0.33332(13) 0.0290(8) Uani 1 1 d . . . . .
H51 H 0.475226 1.334163 0.344759 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3928(7) 0.98008(18) 0.33481(13) 0.0318(9) Uani 1 1 d . . . . .
H13 H 0.517618 1.003353 0.345431 0.038 Uiso 1 1 calc R U . . .
C53 C 0.0293(8) 0.9285(2) 0.34399(13) 0.0348(9) Uani 1 1 d . . . . .
H53 H -0.098598 0.916159 0.361013 0.042 Uiso 1 1 calc R U . . .
C27 C 0.8378(7) 1.14908(17) 0.03685(12) 0.0288(8) Uani 1 1 d . . . . .
H27A H 0.823285 1.134203 0.008529 0.035 Uiso 1 1 calc R U . . .
H27B H 1.010226 1.156340 0.042886 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4142(7) 0.64633(17) 0.32848(12) 0.0280(8) Uani 1 1 d . . . . .
H55 H 0.546162 0.668977 0.337121 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0333(7) 0.58105(18) 0.30270(12) 0.0287(8) Uani 1 1 d . . . . .
H7 H -0.099213 0.558465 0.294237 0.034 Uiso 1 1 calc R U . . .
C57 C 0.7566(7) 0.74379(17) 0.06728(12) 0.0265(8) Uani 1 1 d . . . . .
H57A H 0.918827 0.756292 0.076304 0.032 Uiso 1 1 calc R U . . .
H57B H 0.767786 0.729949 0.038674 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5037(7) 1.14443(18) 0.32390(13) 0.0317(9) Uani 1 1 d . . . . .
H29 H 0.369903 1.165903 0.332960 0.038 Uiso 1 1 calc R U . . .
C59 C 0.8769(7) 0.71037(18) 0.20615(12) 0.0301(9) Uani 1 1 d . . . . .
H59 H 1.010211 0.697867 0.222208 0.036 Uiso 1 1 calc R U . . .
C15 C 0.5398(6) 0.79389(18) 0.28703(12) 0.0272(8) Uani 1 1 d . . . . .
H15 H 0.403972 0.805454 0.271202 0.033 Uiso 1 1 calc R U . . .
C61 C 0.7178(7) 0.35794(16) 0.09804(12) 0.0260(8) Uani 1 1 d . . . . .
H61 H 0.823012 0.323860 0.097585 0.031 Uiso 1 1 calc R U . . .
C31 C 0.8781(7) 0.37779(18) 0.21031(12) 0.0297(8) Uani 1 1 d . . . . .
H31 H 1.004392 0.366219 0.228285 0.036 Uiso 1 1 calc R U . . .
C63 C 0.9290(7) 1.02585(18) 0.17078(13) 0.0313(9) Uani 1 1 d . . . . .
H63 H 1.059324 1.002710 0.162463 0.038 Uiso 1 1 calc R U . . .
C2 C 0.6867(8) 1.13025(18) 0.35131(12) 0.0320(9) Uani 1 1 d . . . . .
H2 H 0.679056 1.141874 0.379192 0.038 Uiso 1 1 calc R U . . .
C65 C 0.3814(7) 0.60715(17) 0.42986(12) 0.0277(8) Uani 1 1 d . . . . .
H65A H 0.539399 0.595152 0.418918 0.033 Uiso 1 1 calc R U . . .
H65B H 0.408472 0.624161 0.457263 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9148(7) 1.04352(18) 0.21127(12) 0.0304(9) Uani 1 1 d . . . . .
H33 H 1.037330 1.032514 0.230161 0.036 Uiso 1 1 calc R U . . .
C67 C 0.5532(7) 1.09300(19) 0.19572(12) 0.0314(9) Uani 1 1 d . . . . .
H67 H 0.423013 1.116416 0.203706 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8913(8) 1.08228(19) 0.29722(13) 0.0337(9) Uani 1 1 d . . . . .
H17 H 1.025991 1.060816 0.288528 0.040 Uiso 1 1 calc R U . . .
C69 C 0.6941(8) 1.20188(18) 0.04116(13) 0.0326(9) Uani 1 1 d . . . . .
C35 C 0.5165(7) 1.12713(18) 0.28308(12) 0.0294(8) Uani 1 1 d . . . . .
H35 H 0.389728 1.136858 0.264609 0.035 Uiso 1 1 calc R U . . .
C71 C 0.1667(7) 0.54484(17) 0.14678(12) 0.0295(8) Uani 1 1 d . . . . .
H71 H 0.158239 0.533776 0.118760 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7524(7) 0.79400(18) 0.35158(12) 0.0291(8) Uani 1 1 d . . . . .
H9 H 0.763828 0.804874 0.379612 0.035 Uiso 1 1 calc R U . . .
C73 C 0.3925(7) 1.26089(18) 0.20552(13) 0.0317(9) Uani 1 1 d . . . . .
H73 H 0.517909 1.283202 0.217025 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3690(7) 0.5928(2) 0.20175(13) 0.0347(10) Uani 1 1 d . . . . .
H37 H 0.501991 0.614781 0.210869 0.042 Uiso 1 1 calc R U . . .
C75 C 0.8943(7) 1.06272(16) 0.06893(12) 0.0269(8) Uani 1 1 d . . . . .
H75A H 1.054525 1.074090 0.079648 0.032 Uiso 1 1 calc R U . . .
H75B H 0.916641 1.045232 0.041626 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2273(7) 1.21251(18) 0.14703(12) 0.0299(8) Uani 1 1 d . . . . .
H19 H 0.236465 1.201889 0.118950 0.036 Uiso 1 1 calc R U . . .
C77 C 0.3951(7) 0.96397(18) 0.29412(13) 0.0318(9) Uani 1 1 d . . . . .
H77 H 0.522351 0.976882 0.277175 0.038 Uiso 1 1 calc R U . . .
C39 C 0.0335(7) 0.91244(19) 0.30316(12) 0.0319(9) Uani 1 1 d . . . . .
H39 H -0.092045 0.889220 0.292711 0.038 Uiso 1 1 calc R U . . .
C79 C 0.2405(7) 0.87931(18) 0.14968(12) 0.0299(9) Uani 1 1 d . . . . .
H79 H 0.246179 0.868287 0.121650 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6039(8) 0.8280(2) 0.03713(13) 0.0343(9) Uani 1 1 d . . . . .
H5A H 0.451550 0.849634 0.035702 0.041 Uiso 1 1 calc R U . . .
H5B H 0.621539 0.807471 0.010882 0.041 Uiso 1 1 calc R U . . .
C81 C 0.6159(8) 0.53817(19) 0.03876(13) 0.0356(10) Uani 1 1 d . . . . .
C41 C 0.2612(8) 1.13639(19) 0.45880(13) 0.0338(9) Uani 1 1 d . . . . .
C83 C 0.0336(8) 1.1960(2) 0.17091(13) 0.0351(9) Uani 1 1 d . . . . .
H83 H -0.090038 1.173274 0.159236 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5100(7) 0.76104(18) 0.19924(13) 0.0310(9) Uani 1 1 d . . . . .
H21 H 0.387201 0.784072 0.210506 0.037 Uiso 1 1 calc R U . . .
C85 C 0.4067(8) 1.24482(19) 0.16496(14) 0.0349(9) Uani 1 1 d . . . . .
H85 H 0.541488 1.256052 0.149087 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3057(7) 0.93201(19) 0.43410(12) 0.0319(9) Uani 1 1 d . . . . .
H43A H 0.463047 0.917880 0.424332 0.038 Uiso 1 1 calc R U . . .
H43B H 0.327219 0.946512 0.462401 0.038 Uiso 1 1 calc R U . . .
C87 C 0.0019(7) 0.54627(19) 0.21474(12) 0.0337(9) Uani 1 1 d . . . . .
H87 H -0.123327 0.535447 0.232868 0.040 Uiso 1 1 calc R U . . .
C11 C 0.6883(8) 0.46248(18) 0.35249(12) 0.0320(9) Uani 1 1 d . . . . .
H11 H 0.688361 0.473792 0.380490 0.038 Uiso 1 1 calc R U . . .
C89 C 0.8792(8) 1.0992(2) 0.33765(13) 0.0369(10) Uani 1 1 d . . . . .
H89 H 1.004940 1.089279 0.356265 0.044 Uiso 1 1 calc R U . . .
C45 C 0.5059(8) 0.4616(2) 0.28552(13) 0.0366(10) Uani 1 1 d . . . . .
H45 H 0.378205 0.473341 0.267894 0.044 Uiso 1 1 calc R U . . .
C91 C -0.0235(8) 0.99887(18) 0.41978(12) 0.0302(9) Uani 1 1 d . . . . .
C23 C 0.8316(7) 0.40091(17) 0.06904(12) 0.0305(9) Uani 1 1 d . . . . .
H23A H 0.990802 0.412773 0.079940 0.037 Uiso 1 1 calc R U . . .
H23B H 0.855667 0.383901 0.041617 0.037 Uiso 1 1 calc R U . . .
C93 C 0.2429(7) 1.26132(19) 0.43138(13) 0.0324(9) Uani 1 1 d . . . . .
H93A H 0.403532 1.247774 0.422753 0.039 Uiso 1 1 calc R U . . .
H93B H 0.255290 1.274600 0.460143 0.039 Uiso 1 1 calc R U . . .
C47 C 0.0193(7) 1.21233(19) 0.21176(12) 0.0307(9) Uani 1 1 d . . . . .
H47 H -0.115414 1.200884 0.227559 0.037 Uiso 1 1 calc R U . . .
C95 C 0.1510(8) 0.8486(2) 0.46598(14) 0.0392(11) Uani 1 1 d . . . . .
H95A H -0.006638 0.829821 0.469508 0.047 Uiso 1 1 calc R U . . .
H95B H 0.189575 0.868729 0.491841 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8733(8) 0.4306(2) 0.33743(14) 0.0400(11) Uani 1 1 d . . . . .
H3 H 1.002122 0.419879 0.355160 0.048 Uiso 1 1 calc R U . . .
C97 C 0.5038(8) 0.4778(2) 0.32682(14) 0.0403(11) Uani 1 1 d . . . . .
H97 H 0.373695 0.499552 0.337047 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8749(8) 0.4138(2) 0.29668(13) 0.0378(10) Uani 1 1 d . . . . .
H49 H 1.004442 0.391472 0.286933 0.045 Uiso 1 1 calc R U . . .
C99 C 0.7635(8) 0.48550(18) 0.03532(12) 0.0320(9) Uani 1 1 d . . . . .
H99A H 0.744701 0.468881 0.007597 0.038 Uiso 1 1 calc R U . . .
H99B H 0.936307 0.493807 0.040127 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0663(8) 1.1788(2) 0.46145(14) 0.0386(10) Uani 1 1 d . . . . .
H25A H -0.091598 1.159445 0.461814 0.046 Uiso 1 1 calc R U . . .
H25B H 0.083809 1.199837 0.487549 0.046 Uiso 1 1 calc R U . . .
C101 C 0.3581(8) 0.5766(2) 0.16129(13) 0.0382(10) Uani 1 1 d . . . . .
H101 H 0.483138 0.587343 0.143083 0.046 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
F001 C48 1.333(5) . ?
F002 C20 1.341(5) . ?
F003 C69 1.331(5) . ?
F004 C69 1.346(5) . ?
F005 C41 1.342(5) . ?
F006 C84 1.321(5) . ?
F007 C81 1.340(5) . ?
F008 C20 1.322(5) . ?
F009 C84 1.340(5) . ?
O00A C66 1.405(5) . ?
O00A C65 1.421(4) . ?
O00B C27 1.407(5) . ?
O00B C75 1.418(5) . ?
F00C C20 1.327(5) . ?
F00D C69 1.326(5) . ?
F00E C84 1.334(5) . ?
F00F C48 1.330(5) . ?
F00G C81 1.334(5) . ?
O00H C57 1.426(5) . ?
O00H C5 1.400(5) . ?
O00I C23 1.415(5) . ?
O00I C99 1.421(5) . ?
F00J C41 1.339(5) . ?
F00K C41 1.334(5) . ?
F00L C81 1.307(6) . ?
O00M C93 1.430(5) . ?
O00M C25 1.408(5) . ?
F00N C48 1.336(5) . ?
O00O C43 1.422(5) . ?
O00O C95 1.414(5) . ?
N00P C96 1.139(5) . ?
N00Q C46 1.146(5) . ?
N00R C54 1.147(5) . ?
N00S C91 1.140(5) . ?
N00T C88 1.153(6) . ?
C1 C22 1.489(5) . ?
C1 C33 1.398(5) . ?
C1 C67 1.397(5) . ?
C4 C32 1.486(5) . ?
C4 C78 1.399(5) . ?
C4 C94 1.402(5) . ?
C6 C38 1.386(5) . ?
C6 C42 1.514(5) . ?
C6 C100 1.395(5) . ?
N00X C44 1.143(5) . ?
C8 C18 1.490(5) . ?
C8 C58 1.413(5) . ?
C8 C82 1.398(5) . ?
C10 C56 1.530(5) . ?
C10 C102 1.383(5) . ?
C10 C63 1.382(5) . ?
C12 C30 1.487(5) . ?
C12 C45 1.383(6) . ?
C12 C49 1.394(5) . ?
C14 C16 1.488(5) . ?
C14 C59 1.399(5) . ?
C14 C21 1.397(5) . ?
C16 C72 1.398(5) . ?
C16 C15 1.399(5) . ?
C18 C77 1.393(5) . ?
C18 C39 1.402(5) . ?
C20 C5 1.501(6) . ?
C22 C17 1.396(5) . ?
C22 C35 1.398(6) . ?
C24 C36 1.485(5) . ?
C24 C80 1.394(5) . ?
C24 C7 1.409(5) . ?
C26 H26 0.9500 . ?
C26 C40 1.380(5) . ?
C26 C31 1.381(6) . ?
C28 C74 1.390(5) . ?
C28 C76 1.514(5) . ?
C28 C55 1.394(5) . ?
C30 C86 1.403(5) . ?
C30 C31 1.396(5) . ?
C32 C73 1.398(5) . ?
C32 C47 1.399(5) . ?
C34 C50 1.520(5) . ?
C34 C62 1.396(5) . ?
C34 C51 1.390(5) . ?
C36 C37 1.395(5) . ?
C36 C87 1.385(6) . ?
C38 H38 0.9500 . ?
C38 C59 1.386(6) . ?
C40 C64 1.383(5) . ?
C40 C61 1.523(5) . ?
C42 H42 1.0000 . ?
C42 C54 1.477(5) . ?
C42 C57 1.527(5) . ?
C44 C61 1.478(6) . ?
C46 C56 1.477(5) . ?
C48 C95 1.480(6) . ?
C50 H50 1.0000 . ?
C50 C88 1.474(6) . ?
C50 C93 1.531(6) . ?
C52 C68 1.528(5) . ?
C52 C13 1.393(6) . ?
C52 C53 1.377(6) . ?
C56 H56 1.0000 . ?
C56 C75 1.523(5) . ?
C58 H58 0.9500 . ?
C58 C92 1.380(6) . ?
C60 H60 0.9500 . ?
C60 C82 1.386(6) . ?
C60 C79 1.396(6) . ?
C62 H62 0.9500 . ?
C62 C78 1.383(6) . ?
C64 H64 0.9500 . ?
C64 C86 1.386(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C84 1.495(6) . ?
C68 H68 1.0000 . ?
C68 C43 1.532(6) . ?
C68 C91 1.475(6) . ?
C70 H70 0.9500 . ?
C70 C72 1.381(6) . ?
C70 C9 1.383(6) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C74 C7 1.372(6) . ?
C76 H76 1.0000 . ?
C76 C96 1.485(5) . ?
C76 C65 1.529(5) . ?
C78 H78 0.9500 . ?
C80 H80 0.9500 . ?
C80 C55 1.384(6) . ?
C82 H82 0.9500 . ?
C86 H86 0.9500 . ?
C90 H90 0.9500 . ?
C90 C15 1.379(6) . ?
C90 C9 1.387(6) . ?
C92 H92 0.9500 . ?
C92 C79 1.375(6) . ?
C94 H94 0.9500 . ?
C94 C51 1.376(6) . ?
C98 H98 0.9500 . ?
C98 C71 1.377(6) . ?
C98 C87 1.388(6) . ?
C100 H100 0.9500 . ?
C100 C21 1.378(6) . ?
C102 H102 0.9500 . ?
C102 C67 1.380(6) . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C13 C77 1.379(6) . ?
C53 H53 0.9500 . ?
C53 C39 1.383(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C69 1.496(6) . ?
C55 H55 0.9500 . ?
C7 H7 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C2 1.388(6) . ?
C29 C35 1.393(6) . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C61 H61 1.0000 . ?
C61 C23 1.532(6) . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C63 C33 1.386(6) . ?
C2 H2 0.9500 . ?
C2 C89 1.375(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C33 H33 0.9500 . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C89 1.378(6) . ?
C35 H35 0.9500 . ?
C71 H71 0.9500 . ?
C71 C101 1.384(6) . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C73 C85 1.377(6) . ?
C37 H37 0.9500 . ?
C37 C101 1.373(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C83 1.387(6) . ?
C19 C85 1.384(6) . ?
C77 H77 0.9500 . ?
C39 H39 0.9500 . ?
C79 H79 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C81 C99 1.503(6) . ?
C41 C25 1.483(6) . ?
C83 H83 0.9500 . ?
C83 C47 1.388(6) . ?
C21 H21 0.9500 . ?
C85 H85 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C87 H87 0.9500 . ?
C11 H11 0.9500 . ?
C11 C3 1.370(6) . ?
C11 C97 1.366(6) . ?
C89 H89 0.9500 . ?
C45 H45 0.9500 . ?
C45 C97 1.398(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C47 H47 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C49 1.385(6) . ?
C97 H97 0.9500 . ?
C49 H49 0.9500 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C101 H101 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C66 O00A C65 111.0(3) . . ?
C27 O00B C75 110.9(3) . . ?
C5 O00H C57 115.3(3) . . ?
C23 O00I C99 110.1(3) . . ?
C25 O00M C93 116.0(3) . . ?
C95 O00O C43 115.7(3) . . ?
C33 C1 C22 121.4(3) . . ?
C67 C1 C22 122.0(3) . . ?
C67 C1 C33 116.5(3) . . ?
C78 C4 C32 121.8(3) . . ?
C78 C4 C94 116.3(3) . . ?
C94 C4 C32 121.9(3) . . ?
C38 C6 C42 119.9(3) . . ?
C38 C6 C100 117.8(3) . . ?
C100 C6 C42 122.3(3) . . ?
C58 C8 C18 121.0(3) . . ?
C82 C8 C18 122.1(3) . . ?
C82 C8 C58 116.9(4) . . ?
C102 C10 C56 123.3(3) . . ?
C63 C10 C56 118.4(3) . . ?
C63 C10 C102 118.4(3) . . ?
C45 C12 C30 122.1(3) . . ?
C45 C12 C49 117.0(4) . . ?
C49 C12 C30 120.9(3) . . ?
C59 C14 C16 121.9(3) . . ?
C21 C14 C16 121.8(3) . . ?
C21 C14 C59 116.3(4) . . ?
C72 C16 C14 121.4(3) . . ?
C72 C16 C15 116.6(3) . . ?
C15 C16 C14 122.0(3) . . ?
C77 C18 C8 122.3(3) . . ?
C77 C18 C39 116.1(4) . . ?
C39 C18 C8 121.7(3) . . ?
F002 C20 C5 111.1(3) . . ?
F008 C20 F002 107.7(3) . . ?
F008 C20 F00C 107.0(3) . . ?
F008 C20 C5 111.8(3) . . ?
F00C C20 F002 106.2(3) . . ?
F00C C20 C5 112.7(4) . . ?
C17 C22 C1 121.6(4) . . ?
C17 C22 C35 116.8(4) . . ?
C35 C22 C1 121.6(3) . . ?
C80 C24 C36 121.8(3) . . ?
C80 C24 C7 116.2(3) . . ?
C7 C24 C36 122.0(3) . . ?
C40 C26 H26 119.8 . . ?
C40 C26 C31 120.5(4) . . ?
C31 C26 H26 119.8 . . ?
C74 C28 C76 123.4(3) . . ?
C74 C28 C55 117.7(3) . . ?
C55 C28 C76 118.8(3) . . ?
C86 C30 C12 122.1(3) . . ?
C31 C30 C12 121.7(3) . . ?
C31 C30 C86 116.2(3) . . ?
C73 C32 C4 121.7(3) . . ?
C73 C32 C47 116.7(4) . . ?
C47 C32 C4 121.6(3) . . ?
C62 C34 C50 122.1(3) . . ?
C51 C34 C50 120.1(3) . . ?
C51 C34 C62 117.8(4) . . ?
C37 C36 C24 121.0(3) . . ?
C87 C36 C24 122.8(3) . . ?
C87 C36 C37 116.1(4) . . ?
C6 C38 H38 119.5 . . ?
C59 C38 C6 121.1(3) . . ?
C59 C38 H38 119.5 . . ?
C26 C40 C64 118.4(4) . . ?
C26 C40 C61 119.0(3) . . ?
C64 C40 C61 122.6(3) . . ?
C6 C42 H42 107.3 . . ?
C6 C42 C57 113.5(3) . . ?
C54 C42 C6 112.1(3) . . ?
C54 C42 H42 107.3 . . ?
C54 C42 C57 109.1(3) . . ?
C57 C42 H42 107.3 . . ?
N00X C44 C61 178.6(5) . . ?
N00Q C46 C56 178.3(4) . . ?
F001 C48 F00N 107.2(3) . . ?
F001 C48 C95 111.2(3) . . ?
F00F C48 F001 107.1(4) . . ?
F00F C48 F00N 106.6(4) . . ?
F00F C48 C95 111.7(4) . . ?
F00N C48 C95 112.6(4) . . ?
C34 C50 H50 107.5 . . ?
C34 C50 C93 113.5(3) . . ?
C88 C50 C34 111.6(3) . . ?
C88 C50 H50 107.5 . . ?
C88 C50 C93 108.9(3) . . ?
C93 C50 H50 107.5 . . ?
C13 C52 C68 119.1(3) . . ?
C53 C52 C68 122.4(3) . . ?
C53 C52 C13 118.5(4) . . ?
N00R C54 C42 178.9(4) . . ?
C10 C56 H56 106.9 . . ?
C46 C56 C10 110.8(3) . . ?
C46 C56 H56 106.9 . . ?
C46 C56 C75 110.5(3) . . ?
C75 C56 C10 114.4(3) . . ?
C75 C56 H56 106.9 . . ?
C8 C58 H58 119.5 . . ?
C92 C58 C8 121.0(4) . . ?
C92 C58 H58 119.5 . . ?
C82 C60 H60 120.0 . . ?
C82 C60 C79 120.0(4) . . ?
C79 C60 H60 120.0 . . ?
C34 C62 H62 119.5 . . ?
C78 C62 C34 121.0(4) . . ?
C78 C62 H62 119.5 . . ?
C40 C64 H64 119.4 . . ?
C40 C64 C86 121.2(3) . . ?
C86 C64 H64 119.4 . . ?
O00A C66 H66A 110.2 . . ?
O00A C66 H66B 110.2 . . ?
O00A C66 C84 107.6(3) . . ?
H66A C66 H66B 108.5 . . ?
C84 C66 H66A 110.2 . . ?
C84 C66 H66B 110.2 . . ?
C52 C68 H68 107.1 . . ?
C52 C68 C43 113.6(3) . . ?
C43 C68 H68 107.1 . . ?
C91 C68 C52 111.7(3) . . ?
C91 C68 H68 107.1 . . ?
C91 C68 C43 110.1(3) . . ?
C72 C70 H70 119.5 . . ?
C72 C70 C9 120.9(4) . . ?
C9 C70 H70 119.5 . . ?
C16 C72 H72 119.2 . . ?
C70 C72 C16 121.5(4) . . ?
C70 C72 H72 119.2 . . ?
C28 C74 H74 119.4 . . ?
C7 C74 C28 121.2(4) . . ?
C7 C74 H74 119.4 . . ?
C28 C76 H76 106.9 . . ?
C28 C76 C65 114.7(3) . . ?
C96 C76 C28 111.7(3) . . ?
C96 C76 H76 106.9 . . ?
C96 C76 C65 109.5(3) . . ?
C65 C76 H76 106.9 . . ?
C4 C78 H78 119.1 . . ?
C62 C78 C4 121.8(3) . . ?
C62 C78 H78 119.1 . . ?
C24 C80 H80 119.0 . . ?
C55 C80 C24 121.9(4) . . ?
C55 C80 H80 119.0 . . ?
C8 C82 H82 119.1 . . ?
C60 C82 C8 121.7(4) . . ?
C60 C82 H82 119.1 . . ?
F006 C84 F009 106.8(3) . . ?
F006 C84 F00E 106.8(4) . . ?
F006 C84 C66 113.2(4) . . ?
F009 C84 C66 111.0(3) . . ?
F00E C84 F009 106.9(4) . . ?
F00E C84 C66 111.8(3) . . ?
C30 C86 H86 119.4 . . ?
C64 C86 C30 121.3(4) . . ?
C64 C86 H86 119.4 . . ?
N00T C88 C50 178.4(4) . . ?
C15 C90 H90 119.7 . . ?
C15 C90 C9 120.5(4) . . ?
C9 C90 H90 119.7 . . ?
C58 C92 H92 119.4 . . ?
C79 C92 C58 121.2(4) . . ?
C79 C92 H92 119.4 . . ?
C4 C94 H94 118.9 . . ?
C51 C94 C4 122.1(4) . . ?
C51 C94 H94 118.9 . . ?
N00P C96 C76 179.1(5) . . ?
C71 C98 H98 119.8 . . ?
C71 C98 C87 120.3(4) . . ?
C87 C98 H98 119.8 . . ?
C6 C100 H100 119.6 . . ?
C21 C100 C6 120.8(3) . . ?
C21 C100 H100 119.6 . . ?
C10 C102 H102 119.4 . . ?
C67 C102 C10 121.1(3) . . ?
C67 C102 H102 119.4 . . ?
C34 C51 H51 119.5 . . ?
C94 C51 C34 121.0(3) . . ?
C94 C51 H51 119.5 . . ?
C52 C13 H13 120.0 . . ?
C77 C13 C52 120.0(4) . . ?
C77 C13 H13 120.0 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C39 121.1(4) . . ?
C39 C53 H53 119.5 . . ?
O00B C27 H27A 110.4 . . ?
O00B C27 H27B 110.4 . . ?
O00B C27 C69 106.6(3) . . ?
H27A C27 H27B 108.6 . . ?
C69 C27 H27A 110.4 . . ?
C69 C27 H27B 110.4 . . ?
C28 C55 H55 119.5 . . ?
C80 C55 C28 121.0(3) . . ?
C80 C55 H55 119.5 . . ?
C24 C7 H7 119.0 . . ?
C74 C7 C24 122.0(3) . . ?
C74 C7 H7 119.0 . . ?
O00H C57 C42 108.0(3) . . ?
O00H C57 H57A 110.1 . . ?
O00H C57 H57B 110.1 . . ?
C42 C57 H57A 110.1 . . ?
C42 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C2 C29 H29 120.0 . . ?
C2 C29 C35 119.9(4) . . ?
C35 C29 H29 120.0 . . ?
C14 C59 H59 119.1 . . ?
C38 C59 C14 121.8(3) . . ?
C38 C59 H59 119.1 . . ?
C16 C15 H15 119.1 . . ?
C90 C15 C16 121.9(3) . . ?
C90 C15 H15 119.1 . . ?
C40 C61 H61 106.9 . . ?
C40 C61 C23 114.1(3) . . ?
C44 C61 C40 111.7(3) . . ?
C44 C61 H61 106.9 . . ?
C44 C61 C23 110.0(3) . . ?
C23 C61 H61 106.9 . . ?
C26 C31 C30 122.4(4) . . ?
C26 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C10 C63 H63 119.7 . . ?
C10 C63 C33 120.6(4) . . ?
C33 C63 H63 119.7 . . ?
C29 C2 H2 120.4 . . ?
C89 C2 C29 119.3(4) . . ?
C89 C2 H2 120.4 . . ?
O00A C65 C76 109.2(3) . . ?
O00A C65 H65A 109.8 . . ?
O00A C65 H65B 109.8 . . ?
C76 C65 H65A 109.8 . . ?
C76 C65 H65B 109.8 . . ?
H65A C65 H65B 108.3 . . ?
C1 C33 H33 119.1 . . ?
C63 C33 C1 121.8(3) . . ?
C63 C33 H33 119.1 . . ?
C1 C67 H67 119.2 . . ?
C102 C67 C1 121.6(4) . . ?
C102 C67 H67 119.2 . . ?
C22 C17 H17 119.0 . . ?
C89 C17 C22 121.9(4) . . ?
C89 C17 H17 119.0 . . ?
F003 C69 F004 107.0(4) . . ?
F003 C69 C27 111.7(3) . . ?
F004 C69 C27 110.6(3) . . ?
F00D C69 F003 107.2(4) . . ?
F00D C69 F004 107.2(3) . . ?
F00D C69 C27 112.9(4) . . ?
C22 C35 H35 119.2 . . ?
C29 C35 C22 121.5(4) . . ?
C29 C35 H35 119.2 . . ?
C98 C71 H71 120.8 . . ?
C98 C71 C101 118.5(4) . . ?
C101 C71 H71 120.8 . . ?
C70 C9 C90 118.6(4) . . ?
C70 C9 H9 120.7 . . ?
C90 C9 H9 120.7 . . ?
C32 C73 H73 119.1 . . ?
C85 C73 C32 121.8(4) . . ?
C85 C73 H73 119.1 . . ?
C36 C37 H37 118.9 . . ?
C101 C37 C36 122.3(4) . . ?
C101 C37 H37 118.9 . . ?
O00B C75 C56 109.3(3) . . ?
O00B C75 H75A 109.8 . . ?
O00B C75 H75B 109.8 . . ?
C56 C75 H75A 109.8 . . ?
C56 C75 H75B 109.8 . . ?
H75A C75 H75B 108.3 . . ?
C83 C19 H19 120.7 . . ?
C85 C19 H19 120.7 . . ?
C85 C19 C83 118.6(4) . . ?
C18 C77 H77 118.6 . . ?
C13 C77 C18 122.7(4) . . ?
C13 C77 H77 118.6 . . ?
C18 C39 H39 119.2 . . ?
C53 C39 C18 121.6(4) . . ?
C53 C39 H39 119.2 . . ?
C60 C79 H79 120.4 . . ?
C92 C79 C60 119.1(4) . . ?
C92 C79 H79 120.4 . . ?
O00H C5 C20 112.4(3) . . ?
O00H C5 H5A 109.1 . . ?
O00H C5 H5B 109.1 . . ?
C20 C5 H5A 109.1 . . ?
C20 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
F007 C81 C99 110.2(3) . . ?
F00G C81 F007 106.4(4) . . ?
F00G C81 C99 110.6(4) . . ?
F00L C81 F007 107.5(4) . . ?
F00L C81 F00G 108.5(4) . . ?
F00L C81 C99 113.3(4) . . ?
F005 C41 C25 110.7(4) . . ?
F00J C41 F005 107.0(4) . . ?
F00J C41 C25 112.1(4) . . ?
F00K C41 F005 107.4(3) . . ?
F00K C41 F00J 106.1(4) . . ?
F00K C41 C25 113.1(4) . . ?
C19 C83 H83 119.8 . . ?
C19 C83 C47 120.4(4) . . ?
C47 C83 H83 119.8 . . ?
C14 C21 H21 118.9 . . ?
C100 C21 C14 122.2(4) . . ?
C100 C21 H21 118.9 . . ?
C73 C85 C19 120.8(4) . . ?
C73 C85 H85 119.6 . . ?
C19 C85 H85 119.6 . . ?
O00O C43 C68 107.8(3) . . ?
O00O C43 H43A 110.1 . . ?
O00O C43 H43B 110.1 . . ?
C68 C43 H43A 110.1 . . ?
C68 C43 H43B 110.1 . . ?
H43A C43 H43B 108.5 . . ?
C36 C87 C98 122.2(4) . . ?
C36 C87 H87 118.9 . . ?
C98 C87 H87 118.9 . . ?
C3 C11 H11 120.4 . . ?
C97 C11 H11 120.4 . . ?
C97 C11 C3 119.3(4) . . ?
C2 C89 C17 120.6(4) . . ?
C2 C89 H89 119.7 . . ?
C17 C89 H89 119.7 . . ?
C12 C45 H45 119.2 . . ?
C12 C45 C97 121.6(4) . . ?
C97 C45 H45 119.2 . . ?
N00S C91 C68 179.7(5) . . ?
O00I C23 C61 108.9(3) . . ?
O00I C23 H23A 109.9 . . ?
O00I C23 H23B 109.9 . . ?
C61 C23 H23A 109.9 . . ?
C61 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O00M C93 C50 108.2(3) . . ?
O00M C93 H93A 110.1 . . ?
O00M C93 H93B 110.1 . . ?
C50 C93 H93A 110.1 . . ?
C50 C93 H93B 110.1 . . ?
H93A C93 H93B 108.4 . . ?
C32 C47 H47 119.2 . . ?
C83 C47 C32 121.6(4) . . ?
C83 C47 H47 119.2 . . ?
O00O C95 C48 112.7(4) . . ?
O00O C95 H95A 109.0 . . ?
O00O C95 H95B 109.0 . . ?
C48 C95 H95A 109.0 . . ?
C48 C95 H95B 109.0 . . ?
H95A C95 H95B 107.8 . . ?
C11 C3 H3 119.6 . . ?
C11 C3 C49 120.9(4) . . ?
C49 C3 H3 119.6 . . ?
C11 C97 C45 120.2(4) . . ?
C11 C97 H97 119.9 . . ?
C45 C97 H97 119.9 . . ?
C12 C49 H49 119.4 . . ?
C3 C49 C12 121.1(4) . . ?
C3 C49 H49 119.4 . . ?
O00I C99 C81 106.7(3) . . ?
O00I C99 H99A 110.4 . . ?
O00I C99 H99B 110.4 . . ?
C81 C99 H99A 110.4 . . ?
C81 C99 H99B 110.4 . . ?
H99A C99 H99B 108.6 . . ?
O00M C25 C41 112.3(4) . . ?
O00M C25 H25A 109.1 . . ?
O00M C25 H25B 109.1 . . ?
C41 C25 H25A 109.1 . . ?
C41 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C71 C101 H101 119.7 . . ?
C37 C101 C71 120.6(4) . . ?
C37 C101 H101 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C48 C95 O00O -168.6(4) . . . . ?
F002 C20 C5 O00H -167.5(3) . . . . ?
F005 C41 C25 O00M -168.8(4) . . . . ?
F007 C81 C99 O00I 178.7(4) . . . . ?
F008 C20 C5 O00H -47.1(5) . . . . ?
O00A C66 C84 F006 -60.5(4) . . . . ?
O00A C66 C84 F009 179.4(3) . . . . ?
O00A C66 C84 F00E 60.2(5) . . . . ?
O00B C27 C69 F003 59.0(4) . . . . ?
O00B C27 C69 F004 178.0(3) . . . . ?
O00B C27 C69 F00D -61.9(4) . . . . ?
F00C C20 C5 O00H 73.4(5) . . . . ?
F00F C48 C95 O00O -49.0(5) . . . . ?
F00G C81 C99 O00I 61.3(5) . . . . ?
F00J C41 C25 O00M -49.3(5) . . . . ?
F00K C41 C25 O00M 70.6(5) . . . . ?
F00L C81 C99 O00I -60.8(5) . . . . ?
F00N C48 C95 O00O 71.0(5) . . . . ?
C1 C22 C17 C89 -179.7(4) . . . . ?
C1 C22 C35 C29 179.8(4) . . . . ?
C4 C32 C73 C85 179.9(4) . . . . ?
C4 C32 C47 C83 -179.7(4) . . . . ?
C4 C94 C51 C34 -0.3(6) . . . . ?
C6 C38 C59 C14 0.6(6) . . . . ?
C6 C42 C57 O00H -66.6(4) . . . . ?
C6 C100 C21 C14 -1.1(7) . . . . ?
C8 C18 C77 C13 -179.4(4) . . . . ?
C8 C18 C39 C53 179.6(4) . . . . ?
C8 C58 C92 C79 -0.4(6) . . . . ?
C10 C56 C75 O00B -64.3(4) . . . . ?
C10 C102 C67 C1 -0.3(7) . . . . ?
C10 C63 C33 C1 0.7(6) . . . . ?
C12 C30 C86 C64 179.7(4) . . . . ?
C12 C30 C31 C26 -179.9(4) . . . . ?
C12 C45 C97 C11 1.4(8) . . . . ?
C14 C16 C72 C70 -180.0(4) . . . . ?
C14 C16 C15 C90 179.6(4) . . . . ?
C16 C14 C59 C38 -179.2(4) . . . . ?
C16 C14 C21 C100 179.4(4) . . . . ?
C18 C8 C58 C92 -179.9(4) . . . . ?
C18 C8 C82 C60 179.7(4) . . . . ?
C22 C1 C33 C63 179.9(4) . . . . ?
C22 C1 C67 C102 179.9(4) . . . . ?
C22 C17 C89 C2 0.1(7) . . . . ?
C24 C36 C37 C101 180.0(4) . . . . ?
C24 C36 C87 C98 -180.0(4) . . . . ?
C24 C80 C55 C28 0.5(6) . . . . ?
C26 C40 C64 C86 0.2(6) . . . . ?
C26 C40 C61 C44 138.4(4) . . . . ?
C26 C40 C61 C23 -96.1(4) . . . . ?
C28 C74 C7 C24 0.0(7) . . . . ?
C28 C76 C65 O00A -65.3(4) . . . . ?
C30 C12 C45 C97 179.6(4) . . . . ?
C30 C12 C49 C3 179.5(4) . . . . ?
C32 C4 C78 C62 179.0(4) . . . . ?
C32 C4 C94 C51 -178.8(4) . . . . ?
C32 C73 C85 C19 0.3(7) . . . . ?
C34 C50 C93 O00M -65.8(4) . . . . ?
C34 C62 C78 C4 0.0(7) . . . . ?
C36 C24 C80 C55 179.6(4) . . . . ?
C36 C24 C7 C74 -179.9(4) . . . . ?
C36 C37 C101 C71 0.3(7) . . . . ?
C38 C6 C42 C54 137.3(4) . . . . ?
C38 C6 C42 C57 -98.6(4) . . . . ?
C38 C6 C100 C21 1.6(6) . . . . ?
C40 C26 C31 C30 0.4(6) . . . . ?
C40 C64 C86 C30 -0.1(6) . . . . ?
C40 C61 C23 O00I -67.5(4) . . . . ?
C42 C6 C38 C59 177.2(4) . . . . ?
C42 C6 C100 C21 -177.0(4) . . . . ?
C44 C61 C23 O00I 58.9(4) . . . . ?
C46 C56 C75 O00B 61.6(4) . . . . ?
C50 C34 C62 C78 -176.8(4) . . . . ?
C50 C34 C51 C94 177.0(4) . . . . ?
C52 C68 C43 O00O -67.5(4) . . . . ?
C52 C13 C77 C18 -0.6(7) . . . . ?
C52 C53 C39 C18 0.1(7) . . . . ?
C54 C42 C57 O00H 59.1(4) . . . . ?
C56 C10 C102 C67 179.6(4) . . . . ?
C56 C10 C63 C33 -179.8(4) . . . . ?
C58 C8 C18 C77 4.4(5) . . . . ?
C58 C8 C18 C39 -175.9(4) . . . . ?
C58 C8 C82 C60 -0.8(6) . . . . ?
C58 C92 C79 C60 0.2(6) . . . . ?
C62 C34 C50 C88 -46.0(5) . . . . ?
C62 C34 C50 C93 77.5(5) . . . . ?
C62 C34 C51 C94 -0.5(6) . . . . ?
C64 C40 C61 C44 -41.4(5) . . . . ?
C64 C40 C61 C23 84.2(5) . . . . ?
C66 O00A C65 C76 -174.8(3) . . . . ?
C68 C52 C13 C77 177.7(4) . . . . ?
C68 C52 C53 C39 -177.4(4) . . . . ?
C72 C16 C15 C90 -0.9(6) . . . . ?
C72 C70 C9 C90 -0.2(6) . . . . ?
C74 C28 C76 C96 -42.6(5) . . . . ?
C74 C28 C76 C65 82.6(5) . . . . ?
C74 C28 C55 C80 -0.2(6) . . . . ?
C76 C28 C74 C7 -179.4(4) . . . . ?
C76 C28 C55 C80 179.2(4) . . . . ?
C78 C4 C32 C73 -178.7(4) . . . . ?
C78 C4 C32 C47 1.0(5) . . . . ?
C78 C4 C94 C51 1.0(6) . . . . ?
C80 C24 C36 C37 0.9(5) . . . . ?
C80 C24 C36 C87 -178.9(4) . . . . ?
C80 C24 C7 C74 0.4(6) . . . . ?
C82 C8 C18 C77 -176.2(4) . . . . ?
C82 C8 C18 C39 3.6(5) . . . . ?
C82 C8 C58 C92 0.7(6) . . . . ?
C82 C60 C79 C92 -0.4(6) . . . . ?
C86 C30 C31 C26 -0.2(6) . . . . ?
C88 C50 C93 O00M 59.2(4) . . . . ?
C94 C4 C32 C73 1.1(5) . . . . ?
C94 C4 C32 C47 -179.2(4) . . . . ?
C94 C4 C78 C62 -0.8(6) . . . . ?
C96 C76 C65 O00A 61.1(4) . . . . ?
C98 C71 C101 C37 -0.4(7) . . . . ?
C100 C6 C38 C59 -1.4(6) . . . . ?
C100 C6 C42 C54 -44.2(5) . . . . ?
C100 C6 C42 C57 80.0(4) . . . . ?
C102 C10 C56 C46 -43.4(5) . . . . ?
C102 C10 C56 C75 82.4(5) . . . . ?
C102 C10 C63 C33 0.3(6) . . . . ?
C51 C34 C50 C88 136.6(4) . . . . ?
C51 C34 C50 C93 -99.9(4) . . . . ?
C51 C34 C62 C78 0.7(6) . . . . ?
C13 C52 C68 C43 -100.3(4) . . . . ?
C13 C52 C68 C91 134.5(4) . . . . ?
C13 C52 C53 C39 0.2(6) . . . . ?
C53 C52 C68 C43 77.3(5) . . . . ?
C53 C52 C68 C91 -47.8(5) . . . . ?
C53 C52 C13 C77 0.0(6) . . . . ?
C27 O00B C75 C56 -177.1(3) . . . . ?
C55 C28 C74 C7 -0.1(6) . . . . ?
C55 C28 C76 C96 138.0(4) . . . . ?
C55 C28 C76 C65 -96.7(4) . . . . ?
C7 C24 C36 C37 -178.8(4) . . . . ?
C7 C24 C36 C87 1.4(6) . . . . ?
C7 C24 C80 C55 -0.6(6) . . . . ?
C57 O00H C5 C20 -78.3(5) . . . . ?
C29 C2 C89 C17 0.1(7) . . . . ?
C59 C14 C16 C72 2.0(5) . . . . ?
C59 C14 C16 C15 -178.5(4) . . . . ?
C59 C14 C21 C100 0.3(6) . . . . ?
C15 C16 C72 C70 0.5(6) . . . . ?
C15 C90 C9 C70 -0.2(6) . . . . ?
C61 C40 C64 C86 180.0(4) . . . . ?
C31 C26 C40 C64 -0.4(6) . . . . ?
C31 C26 C40 C61 179.9(4) . . . . ?
C31 C30 C86 C64 0.0(6) . . . . ?
C63 C10 C56 C46 136.7(4) . . . . ?
C63 C10 C56 C75 -97.6(4) . . . . ?
C63 C10 C102 C67 -0.5(6) . . . . ?
C2 C29 C35 C22 -0.4(6) . . . . ?
C65 O00A C66 C84 -170.8(3) . . . . ?
C33 C1 C22 C17 2.3(6) . . . . ?
C33 C1 C22 C35 -176.9(4) . . . . ?
C33 C1 C67 C102 1.2(6) . . . . ?
C67 C1 C22 C17 -176.3(4) . . . . ?
C67 C1 C22 C35 4.4(6) . . . . ?
C67 C1 C33 C63 -1.4(6) . . . . ?
C17 C22 C35 C29 0.5(6) . . . . ?
C35 C22 C17 C89 -0.4(6) . . . . ?
C35 C29 C2 C89 0.1(6) . . . . ?
C71 C98 C87 C36 -0.3(7) . . . . ?
C9 C70 C72 C16 0.0(6) . . . . ?
C9 C90 C15 C16 0.7(6) . . . . ?
C73 C32 C47 C83 0.0(6) . . . . ?
C37 C36 C87 C98 0.2(6) . . . . ?
C75 O00B C27 C69 -169.3(3) . . . . ?
C19 C83 C47 C32 -0.6(7) . . . . ?
C77 C18 C39 C53 -0.6(6) . . . . ?
C39 C18 C77 C13 0.8(6) . . . . ?
C79 C60 C82 C8 0.7(6) . . . . ?
C5 O00H C57 C42 -161.7(3) . . . . ?
C83 C19 C85 C73 -0.8(7) . . . . ?
C21 C14 C16 C72 -177.1(4) . . . . ?
C21 C14 C16 C15 2.4(5) . . . . ?
C21 C14 C59 C38 -0.1(6) . . . . ?
C85 C19 C83 C47 1.0(7) . . . . ?
C43 O00O C95 C48 -80.9(5) . . . . ?
C87 C36 C37 C101 -0.2(6) . . . . ?
C87 C98 C71 C101 0.4(7) . . . . ?
C11 C3 C49 C12 0.4(8) . . . . ?
C45 C12 C30 C86 0.9(6) . . . . ?
C45 C12 C30 C31 -179.4(4) . . . . ?
C45 C12 C49 C3 0.2(7) . . . . ?
C91 C68 C43 O00O 58.5(4) . . . . ?
C23 O00I C99 C81 -170.4(3) . . . . ?
C93 O00M C25 C41 -79.9(5) . . . . ?
C47 C32 C73 C85 0.1(6) . . . . ?
C95 O00O C43 C68 -163.3(4) . . . . ?
C3 C11 C97 C45 -0.8(7) . . . . ?
C97 C11 C3 C49 -0.1(7) . . . . ?
C49 C12 C30 C86 -178.4(4) . . . . ?
C49 C12 C30 C31 1.3(6) . . . . ?
C49 C12 C45 C97 -1.1(7) . . . . ?
C99 O00I C23 C61 -173.1(3) . . . . ?
C25 O00M C93 C50 -158.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
