# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_cd17297
_audit_block_doi                 10.5517/ccdc.csd.cc1p2n6m
_database_code_depnum_ccdc_archive 'CCDC 1551680'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 F N O3'
_chemical_formula_weight         311.30

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   7.5115(19)
_cell_length_b                   13.839(4)
_cell_length_c                   14.941(4)
_cell_angle_alpha                79.433(4)
_cell_angle_beta                 89.551(5)
_cell_angle_gamma                89.948(5)
_cell_volume                     1526.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2738
_cell_measurement_theta_min      4.395
_cell_measurement_theta_max      56.088

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8493
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.497
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.004
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 1.004
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             6735
_reflns_number_gt                5463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.864
_reflns_Friedel_fraction_full    0.845

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 928 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   1.6(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6735
_refine_ls_number_parameters     834
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1673
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.004

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 0.7038(7) 0.8495(4) 0.3379(3) 0.0591(13) Uani 1 1 d . . . . .
F2 F 0.2943(7) 0.5944(4) 0.3265(3) 0.0643(14) Uani 1 1 d . . . . .
F3 F -0.2104(8) 0.3564(4) 0.3334(4) 0.0733(16) Uani 1 1 d . . . . .
F4 F 0.2901(7) 0.1067(4) 0.3585(3) 0.0641(14) Uani 1 1 d . . . . .
N1 N 0.1023(9) 0.8689(5) 0.5779(4) 0.0477(16) Uani 1 1 d . . . . .
N2 N 0.8902(9) 0.6213(5) 0.5629(4) 0.0446(16) Uani 1 1 d . . . . .
N3 N 0.3902(9) 0.3613(5) 0.5734(4) 0.0433(15) Uani 1 1 d . . . . .
N4 N 0.8851(10) 0.1164(5) 0.5975(4) 0.0475(16) Uani 1 1 d . . . . .
O1 O 0.1447(8) 0.8643(4) 0.4865(3) 0.0468(14) Uani 1 1 d . . . . .
O2 O 0.2235(9) 0.8551(5) 0.1302(4) 0.0620(17) Uani 1 1 d . . . . .
O3 O -0.0543(8) 0.8588(4) 0.1822(3) 0.0521(14) Uani 1 1 d . . . . .
O4 O 0.8504(7) 0.6165(4) 0.4714(3) 0.0431(13) Uani 1 1 d . . . . .
O5 O 0.7846(9) 0.6069(5) 0.1161(4) 0.0711(19) Uani 1 1 d . . . . .
O6 O 1.0591(8) 0.6087(5) 0.1676(3) 0.0580(16) Uani 1 1 d . . . . .
O7 O 0.3495(7) 0.3579(4) 0.4816(4) 0.0436(12) Uani 1 1 d . . . . .
O8 O 0.2735(10) 0.3553(6) 0.1245(5) 0.077(2) Uani 1 1 d . . . . .
O9 O 0.5507(9) 0.3548(5) 0.1738(4) 0.0653(17) Uani 1 1 d . . . . .
O10 O 0.8472(7) 0.1140(4) 0.5045(3) 0.0435(13) Uani 1 1 d . . . . .
O11 O 0.7768(9) 0.1039(5) 0.1505(4) 0.0660(18) Uani 1 1 d . . . . .
O12 O 1.0539(8) 0.1099(4) 0.1998(3) 0.0555(15) Uani 1 1 d . . . . .
C1 C 0.1265(12) 0.9304(5) 0.7522(5) 0.0517(19) Uani 1 1 d . . . . .
H1 H 0.0453 0.9668 0.7131 0.062 Uiso 1 1 calc R U . . .
C2 C 0.1221(14) 0.9326(6) 0.8450(6) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.0368 0.9700 0.8687 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2465(15) 0.8785(7) 0.9020(5) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.2465 0.8804 0.9639 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3679(14) 0.8229(5) 0.8666(5) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.4515 0.7871 0.9047 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3694(12) 0.8186(5) 0.7757(5) 0.0495(19) Uani 1 1 d . . . . .
H5 H 0.4501 0.7780 0.7529 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2528(10) 0.8736(5) 0.7192(4) 0.0362(16) Uani 1 1 d . . . . .
C7 C 0.2576(10) 0.8687(5) 0.6189(4) 0.0344(15) Uani 1 1 d . . . . .
C8 C 0.3982(10) 0.8638(4) 0.5610(5) 0.0323(16) Uani 1 1 d . . . . .
C9 C 0.5874(11) 0.8635(5) 0.5666(5) 0.0389(18) Uani 1 1 d . . . . .
H9 H 0.6424 0.8656 0.6218 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6888(11) 0.8599(5) 0.4899(6) 0.0433(19) Uani 1 1 d . . . . .
H10 H 0.8125 0.8604 0.4921 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5992(11) 0.8556(5) 0.4080(5) 0.0406(17) Uani 1 1 d . . . . .
C12 C 0.4151(10) 0.8564(5) 0.3976(5) 0.0375(17) Uani 1 1 d . . . . .
C13 C 0.3230(10) 0.8615(5) 0.4773(5) 0.0315(16) Uani 1 1 d . . . . .
C14 C 0.3400(10) 0.8533(5) 0.3088(4) 0.0339(15) Uani 1 1 d . . . . .
H14 H 0.4208 0.8501 0.2619 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1694(11) 0.8545(5) 0.2872(5) 0.0439(19) Uani 1 1 d . . . . .
H15 H 0.0827 0.8549 0.3320 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1169(11) 0.8553(5) 0.1925(5) 0.0415(17) Uani 1 1 d . . . . .
C17 C -0.1215(13) 0.8646(7) 0.0917(5) 0.055(2) Uani 1 1 d . . . . .
H17A H -0.0789 0.8093 0.0661 0.066 Uiso 1 1 calc R U . . .
H17B H -0.0804 0.9247 0.0530 0.066 Uiso 1 1 calc R U . . .
C18 C -0.3187(15) 0.8635(8) 0.0963(7) 0.071(3) Uani 1 1 d . . . . .
H18A H -0.3599 0.9197 0.1198 0.106 Uiso 1 1 calc R U . . .
H18B H -0.3582 0.8046 0.1357 0.106 Uiso 1 1 calc R U . . .
H18C H -0.3658 0.8656 0.0364 0.106 Uiso 1 1 calc R U . . .
C19 C 0.8518(11) 0.6839(5) 0.7378(5) 0.0509(19) Uani 1 1 d . . . . .
H19 H 0.9303 0.7237 0.6991 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8492(13) 0.6864(6) 0.8305(6) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.9273 0.7280 0.8531 0.072 Uiso 1 1 calc R U . . .
C21 C 0.7365(15) 0.6301(7) 0.8880(5) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.7383 0.6317 0.9499 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6179(14) 0.5697(6) 0.8540(5) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.5373 0.5319 0.8932 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6183(12) 0.5654(5) 0.7642(5) 0.0507(19) Uani 1 1 d . . . . .
H23 H 0.5384 0.5242 0.7422 0.061 Uiso 1 1 calc R U . . .
C24 C 0.7387(11) 0.6226(4) 0.7039(4) 0.0357(16) Uani 1 1 d . . . . .
C25 C 0.7414(11) 0.6170(5) 0.6057(4) 0.0373(17) Uani 1 1 d . . . . .
C26 C 0.5897(10) 0.6099(4) 0.5470(5) 0.0320(15) Uani 1 1 d . . . . .
C27 C 0.4077(10) 0.6087(5) 0.5560(5) 0.0371(16) Uani 1 1 d . . . . .
H27 H 0.3518 0.6119 0.6112 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3131(11) 0.6024(5) 0.4795(6) 0.0453(19) Uani 1 1 d . . . . .
H28 H 0.1894 0.5998 0.4826 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3972(11) 0.5999(5) 0.3984(5) 0.0443(19) Uani 1 1 d . . . . .
C30 C 0.5767(11) 0.6030(4) 0.3845(4) 0.0341(16) Uani 1 1 d . . . . .
C31 C 0.6745(11) 0.6098(5) 0.4649(5) 0.0387(18) Uani 1 1 d . . . . .
C32 C 0.6627(13) 0.6031(5) 0.2952(5) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.5847 0.5980 0.2482 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8300(12) 0.6090(5) 0.2719(5) 0.0442(19) Uani 1 1 d . . . . .
H33 H 0.9161 0.6132 0.3154 0.053 Uiso 1 1 calc R U . . .
C34 C 0.8829(13) 0.6092(5) 0.1783(5) 0.048(2) Uani 1 1 d . . . . .
C35 C 1.1327(13) 0.6067(7) 0.0778(6) 0.061(2) Uani 1 1 d . . . . .
H35A H 1.1034 0.5450 0.0593 0.074 Uiso 1 1 calc R U . . .
H35B H 1.0834 0.6599 0.0336 0.074 Uiso 1 1 calc R U . . .
C36 C 1.3237(16) 0.6174(8) 0.0822(7) 0.073(3) Uani 1 1 d . . . . .
H36A H 1.3694 0.5695 0.1314 0.109 Uiso 1 1 calc R U . . .
H36B H 1.3518 0.6822 0.0922 0.109 Uiso 1 1 calc R U . . .
H36C H 1.3768 0.6074 0.0259 0.109 Uiso 1 1 calc R U . . .
C37 C 0.3513(12) 0.3172(5) 0.7721(5) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.4332 0.2755 0.7517 0.063 Uiso 1 1 calc R U . . .
C38 C 0.3419(13) 0.3238(6) 0.8630(6) 0.062(2) Uani 1 1 d . . . . .
H38 H 0.4188 0.2852 0.9031 0.074 Uiso 1 1 calc R U . . .
C39 C 0.2290(15) 0.3822(7) 0.8964(6) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.2281 0.3852 0.9581 0.078 Uiso 1 1 calc R U . . .
C40 C 0.1112(14) 0.4393(7) 0.8365(6) 0.071(2) Uani 1 1 d . . . . .
H40 H 0.0300 0.4804 0.8582 0.085 Uiso 1 1 calc R U . . .
C41 C 0.1160(12) 0.4344(5) 0.7450(6) 0.057(2) Uani 1 1 d . . . . .
H41 H 0.0379 0.4721 0.7049 0.068 Uiso 1 1 calc R U . . .
C42 C 0.2390(11) 0.3725(5) 0.7128(5) 0.0420(19) Uani 1 1 d . . . . .
C43 C 0.2397(10) 0.3671(5) 0.6150(4) 0.0360(16) Uani 1 1 d . . . . .
C44 C 0.0889(11) 0.3693(5) 0.5542(5) 0.0379(17) Uani 1 1 d . . . . .
C45 C -0.0941(11) 0.3705(5) 0.5625(6) 0.0463(19) Uani 1 1 d . . . . .
H45 H -0.1501 0.3744 0.6175 0.056 Uiso 1 1 calc R U . . .
C46 C -0.1898(12) 0.3657(6) 0.4849(7) 0.056(2) Uani 1 1 d . . . . .
H46 H -0.3136 0.3659 0.4869 0.067 Uiso 1 1 calc R U . . .
C47 C -0.1031(12) 0.3608(5) 0.4054(6) 0.052(2) Uani 1 1 d . . . . .
C48 C 0.0773(10) 0.3597(5) 0.3915(5) 0.0393(17) Uani 1 1 d . . . . .
C49 C 0.1737(11) 0.3625(5) 0.4738(5) 0.0377(18) Uani 1 1 d . . . . .
C50 C 0.1577(14) 0.3558(6) 0.3041(6) 0.054(2) Uani 1 1 d . . . . .
H50 H 0.0775 0.3534 0.2575 0.065 Uiso 1 1 calc R U . . .
C51 C 0.3260(12) 0.3550(5) 0.2801(5) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.4139 0.3542 0.3237 0.058 Uiso 1 1 calc R U . . .
C52 C 0.3772(13) 0.3553(6) 0.1850(6) 0.054(2) Uani 1 1 d . . . . .
C53 C 0.6198(16) 0.3557(9) 0.0823(7) 0.079(3) Uani 1 1 d . . . . .
H53A H 0.5867 0.2952 0.0626 0.095 Uiso 1 1 calc R U . . .
H53B H 0.5682 0.4102 0.0405 0.095 Uiso 1 1 calc R U . . .
C54 C 0.8060(17) 0.3649(8) 0.0811(8) 0.080(3) Uani 1 1 d . . . . .
H54A H 0.8544 0.3233 0.1338 0.120 Uiso 1 1 calc R U . . .
H54B H 0.8376 0.4320 0.0817 0.120 Uiso 1 1 calc R U . . .
H54C H 0.8532 0.3457 0.0271 0.120 Uiso 1 1 calc R U . . .
C55 C 0.8631(13) 0.1732(6) 0.7738(5) 0.061(2) Uani 1 1 d . . . . .
H55 H 0.9505 0.2075 0.7365 0.073 Uiso 1 1 calc R U . . .
C56 C 0.8585(15) 0.1745(6) 0.8665(6) 0.068(3) Uani 1 1 d . . . . .
H56 H 0.9425 0.2121 0.8901 0.081 Uiso 1 1 calc R U . . .
C57 C 0.7391(15) 0.1244(7) 0.9230(6) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.7442 0.1240 0.9853 0.076 Uiso 1 1 calc R U . . .
C58 C 0.6064(14) 0.0726(6) 0.8874(6) 0.063(2) Uani 1 1 d . . . . .
H58 H 0.5175 0.0404 0.9251 0.076 Uiso 1 1 calc R U . . .
C59 C 0.6082(12) 0.0696(5) 0.7946(5) 0.0465(19) Uani 1 1 d . . . . .
H59 H 0.5226 0.0334 0.7705 0.056 Uiso 1 1 calc R U . . .
C60 C 0.7368(11) 0.1205(5) 0.7385(4) 0.0366(17) Uani 1 1 d . . . . .
C61 C 0.7393(11) 0.1169(5) 0.6396(4) 0.0388(18) Uani 1 1 d . . . . .
C62 C 0.5873(10) 0.1166(4) 0.5809(5) 0.0325(16) Uani 1 1 d . . . . .
C63 C 0.4038(10) 0.1186(5) 0.5890(5) 0.0372(16) Uani 1 1 d . . . . .
H63 H 0.3476 0.1216 0.6442 0.045 Uiso 1 1 calc R U . . .
C64 C 0.3084(11) 0.1160(5) 0.5107(6) 0.0463(19) Uani 1 1 d . . . . .
H64 H 0.1846 0.1167 0.5127 0.056 Uiso 1 1 calc R U . . .
C65 C 0.3950(12) 0.1125(5) 0.4302(5) 0.0457(19) Uani 1 1 d . . . . .
C66 C 0.5725(10) 0.1120(5) 0.4170(4) 0.0330(16) Uani 1 1 d . . . . .
C67 C 0.6706(10) 0.1133(5) 0.4973(5) 0.0351(17) Uani 1 1 d . . . . .
C68 C 0.6582(13) 0.1088(5) 0.3268(5) 0.047(2) Uani 1 1 d . . . . .
H68 H 0.5798 0.1098 0.2787 0.056 Uiso 1 1 calc R U . . .
C69 C 0.8244(12) 0.1047(6) 0.3059(5) 0.048(2) Uani 1 1 d . . . . .
H69 H 0.9108 0.1016 0.3506 0.058 Uiso 1 1 calc R U . . .
C70 C 0.8758(12) 0.1052(5) 0.2105(5) 0.0462(19) Uani 1 1 d . . . . .
C71 C 1.1225(12) 0.1181(7) 0.1069(6) 0.056(2) Uani 1 1 d . . . . .
H71A H 1.0702 0.0679 0.0778 0.067 Uiso 1 1 calc R U . . .
H71B H 1.0938 0.1821 0.0713 0.067 Uiso 1 1 calc R U . . .
C72 C 1.3140(16) 0.1054(8) 0.1135(7) 0.077(3) Uani 1 1 d . . . . .
H72A H 1.3406 0.0475 0.1574 0.115 Uiso 1 1 calc R U . . .
H72B H 1.3662 0.1617 0.1322 0.115 Uiso 1 1 calc R U . . .
H72C H 1.3618 0.0986 0.0552 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C11 1.319(9) . ?
F2 C29 1.342(8) . ?
F3 C47 1.359(9) . ?
F4 C65 1.349(8) . ?
N1 C7 1.321(10) . ?
N1 O1 1.413(8) . ?
N2 C25 1.279(10) . ?
N2 O4 1.415(8) . ?
N3 C43 1.296(10) . ?
N3 O7 1.416(8) . ?
N4 C61 1.259(11) . ?
N4 O10 1.426(8) . ?
O1 C13 1.347(9) . ?
O2 C16 1.224(9) . ?
O3 C16 1.296(10) . ?
O3 C17 1.436(8) . ?
O4 C31 1.330(10) . ?
O5 C34 1.196(9) . ?
O6 C34 1.332(11) . ?
O6 C35 1.452(10) . ?
O7 C49 1.328(10) . ?
O8 C52 1.198(10) . ?
O9 C52 1.313(11) . ?
O9 C53 1.456(12) . ?
O10 C67 1.332(9) . ?
O11 C70 1.172(9) . ?
O12 C70 1.346(10) . ?
O12 C71 1.462(10) . ?
C1 C6 1.376(11) . ?
C1 C2 1.393(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.512(8) . ?
C7 C8 1.369(11) . ?
C8 C13 1.383(9) . ?
C8 C9 1.424(11) . ?
C9 C10 1.379(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.412(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(10) . ?
C12 C13 1.384(10) . ?
C12 C14 1.454(10) . ?
C14 C15 1.323(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.470(9) . ?
C15 H15 0.9300 . ?
C17 C18 1.483(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C24 1.365(10) . ?
C19 C20 1.391(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.344(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.354(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.408(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.484(9) . ?
C25 C26 1.458(10) . ?
C26 C27 1.373(10) . ?
C26 C31 1.377(10) . ?
C27 C28 1.367(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(12) . ?
C30 C31 1.431(9) . ?
C30 C32 1.477(11) . ?
C32 C33 1.300(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.450(11) . ?
C33 H33 0.9300 . ?
C35 C36 1.446(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C42 1.357(11) . ?
C37 C38 1.379(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.328(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.401(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.478(9) . ?
C43 C44 1.454(11) . ?
C44 C49 1.374(11) . ?
C44 C45 1.380(11) . ?
C45 C46 1.381(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.363(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.370(12) . ?
C48 C49 1.439(10) . ?
C48 C50 1.444(12) . ?
C50 C51 1.312(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.468(12) . ?
C51 H51 0.9300 . ?
C53 C54 1.405(16) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C60 1.363(10) . ?
C55 C56 1.389(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.332(14) . ?
C56 H56 0.9300 . ?
C57 C58 1.393(14) . ?
C57 H57 0.9300 . ?
C58 C59 1.394(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.380(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.489(8) . ?
C61 C62 1.445(10) . ?
C62 C63 1.384(10) . ?
C62 C67 1.400(10) . ?
C63 C64 1.383(11) . ?
C63 H63 0.9300 . ?
C64 C65 1.372(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.347(11) . ?
C66 C67 1.415(10) . ?
C66 C68 1.497(10) . ?
C68 C69 1.288(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.473(11) . ?
C69 H69 0.9300 . ?
C71 C72 1.451(15) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 O1 104.9(6) . . ?
C25 N2 O4 106.7(6) . . ?
C43 N3 O7 106.6(6) . . ?
C61 N4 O10 108.1(6) . . ?
C13 O1 N1 108.8(5) . . ?
C16 O3 C17 117.6(7) . . ?
C31 O4 N2 107.7(6) . . ?
C34 O6 C35 118.9(6) . . ?
C49 O7 N3 107.4(6) . . ?
C52 O9 C53 117.8(7) . . ?
C67 O10 N4 106.7(6) . . ?
C70 O12 C71 116.7(6) . . ?
C6 C1 C2 119.1(7) . . ?
C6 C1 H1 120.4 . . ?
C2 C1 H1 120.4 . . ?
C3 C2 C1 119.3(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.1(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 121.0(7) . . ?
C5 C6 C7 119.0(7) . . ?
C1 C6 C7 119.9(6) . . ?
N1 C7 C8 112.6(5) . . ?
N1 C7 C6 116.6(6) . . ?
C8 C7 C6 130.9(7) . . ?
C7 C8 C13 105.4(6) . . ?
C7 C8 C9 136.7(6) . . ?
C13 C8 C9 117.9(7) . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 118.1(7) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
F1 C11 C12 119.8(7) . . ?
F1 C11 C10 115.0(7) . . ?
C12 C11 C10 125.2(7) . . ?
C13 C12 C11 113.3(7) . . ?
C13 C12 C14 127.2(7) . . ?
C11 C12 C14 119.6(7) . . ?
O1 C13 C8 108.3(6) . . ?
O1 C13 C12 125.8(6) . . ?
C8 C13 C12 125.9(7) . . ?
C15 C14 C12 127.2(7) . . ?
C15 C14 H14 116.4 . . ?
C12 C14 H14 116.4 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
O2 C16 O3 124.0(7) . . ?
O2 C16 C15 123.6(8) . . ?
O3 C16 C15 112.4(7) . . ?
O3 C17 C18 108.4(8) . . ?
O3 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O3 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 119.8(7) . . ?
C24 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.3(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.6(7) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 118.4(7) . . ?
C19 C24 C25 120.8(7) . . ?
C23 C24 C25 120.8(7) . . ?
N2 C25 C26 112.7(6) . . ?
N2 C25 C24 119.6(7) . . ?
C26 C25 C24 127.7(7) . . ?
C27 C26 C31 122.6(7) . . ?
C27 C26 C25 136.4(7) . . ?
C31 C26 C25 100.9(6) . . ?
C28 C27 C26 116.3(7) . . ?
C28 C27 H27 121.9 . . ?
C26 C27 H27 121.8 . . ?
C27 C28 C29 121.1(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
F2 C29 C30 117.3(8) . . ?
F2 C29 C28 117.3(8) . . ?
C30 C29 C28 125.4(7) . . ?
C29 C30 C31 113.0(7) . . ?
C29 C30 C32 123.9(7) . . ?
C31 C30 C32 123.1(8) . . ?
O4 C31 C26 112.1(6) . . ?
O4 C31 C30 126.4(7) . . ?
C26 C31 C30 121.4(7) . . ?
C33 C32 C30 130.3(8) . . ?
C33 C32 H32 114.9 . . ?
C30 C32 H32 114.9 . . ?
C32 C33 C34 120.3(7) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O5 C34 O6 121.6(8) . . ?
O5 C34 C33 125.9(9) . . ?
O6 C34 C33 112.4(6) . . ?
C36 C35 O6 108.0(8) . . ?
C36 C35 H35A 110.1 . . ?
O6 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
O6 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 119.0(8) . . ?
C42 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 123.5(8) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C40 118.4(8) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
C41 C40 C39 119.8(9) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 119.7(7) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C37 C42 C41 119.6(7) . . ?
C37 C42 C43 121.6(7) . . ?
C41 C42 C43 118.8(7) . . ?
N3 C43 C44 112.2(6) . . ?
N3 C43 C42 119.3(7) . . ?
C44 C43 C42 128.5(7) . . ?
C49 C44 C45 122.5(8) . . ?
C49 C44 C43 101.0(6) . . ?
C45 C44 C43 136.3(8) . . ?
C44 C45 C46 116.5(8) . . ?
C44 C45 H45 121.7 . . ?
C46 C45 H45 121.8 . . ?
C47 C46 C45 120.1(8) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 119.9 . . ?
F3 C47 C46 115.1(8) . . ?
F3 C47 C48 118.0(8) . . ?
C46 C47 C48 126.9(8) . . ?
C47 C48 C49 111.8(7) . . ?
C47 C48 C50 123.1(8) . . ?
C49 C48 C50 125.1(8) . . ?
O7 C49 C44 112.8(7) . . ?
O7 C49 C48 125.1(7) . . ?
C44 C49 C48 122.1(7) . . ?
C51 C50 C48 130.3(8) . . ?
C51 C50 H50 114.9 . . ?
C48 C50 H50 114.8 . . ?
C50 C51 C52 120.7(8) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
O8 C52 O9 123.6(8) . . ?
O8 C52 C51 124.3(9) . . ?
O9 C52 C51 112.1(7) . . ?
C54 C53 O9 110.1(10) . . ?
C54 C53 H53A 109.6 . . ?
O9 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
O9 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 118.6(8) . . ?
C60 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C57 C56 C55 122.9(8) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.6 . . ?
C56 C57 C58 118.9(8) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C59 119.3(8) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 120.0(7) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C55 C60 C59 120.1(7) . . ?
C55 C60 C61 119.9(7) . . ?
C59 C60 C61 120.0(6) . . ?
N4 C61 C62 112.6(6) . . ?
N4 C61 C60 120.3(7) . . ?
C62 C61 C60 127.1(7) . . ?
C63 C62 C67 121.4(7) . . ?
C63 C62 C61 137.3(7) . . ?
C67 C62 C61 101.3(6) . . ?
C64 C63 C62 116.4(7) . . ?
C64 C63 H63 121.8 . . ?
C62 C63 H63 121.8 . . ?
C65 C64 C63 120.5(8) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.7 . . ?
C66 C65 F4 117.7(7) . . ?
C66 C65 C64 126.3(7) . . ?
F4 C65 C64 115.9(8) . . ?
C65 C66 C67 113.3(7) . . ?
C65 C66 C68 123.5(7) . . ?
C67 C66 C68 123.2(7) . . ?
O10 C67 C62 111.3(6) . . ?
O10 C67 C66 126.5(7) . . ?
C62 C67 C66 122.1(7) . . ?
C69 C68 C66 129.5(8) . . ?
C69 C68 H68 115.2 . . ?
C66 C68 H68 115.2 . . ?
C68 C69 C70 119.2(7) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 H69 120.4 . . ?
O11 C70 O12 123.5(8) . . ?
O11 C70 C69 125.4(8) . . ?
O12 C70 C69 111.0(6) . . ?
C72 C71 O12 106.9(8) . . ?
C72 C71 H71A 110.4 . . ?
O12 C71 H71A 110.4 . . ?
C72 C71 H71B 110.3 . . ?
O12 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 O1 C13 0.0(7) . . . . ?
C25 N2 O4 C31 0.2(7) . . . . ?
C43 N3 O7 C49 0.3(7) . . . . ?
C61 N4 O10 C67 0.1(8) . . . . ?
C6 C1 C2 C3 0.8(12) . . . . ?
C1 C2 C3 C4 -1.3(14) . . . . ?
C2 C3 C4 C5 -0.4(14) . . . . ?
C3 C4 C5 C6 2.7(13) . . . . ?
C4 C5 C6 C1 -3.2(12) . . . . ?
C4 C5 C6 C7 179.4(7) . . . . ?
C2 C1 C6 C5 1.5(11) . . . . ?
C2 C1 C6 C7 178.8(7) . . . . ?
O1 N1 C7 C8 -0.3(7) . . . . ?
O1 N1 C7 C6 179.7(5) . . . . ?
C5 C6 C7 N1 140.4(7) . . . . ?
C1 C6 C7 N1 -37.0(9) . . . . ?
C5 C6 C7 C8 -39.6(10) . . . . ?
C1 C6 C7 C8 143.0(8) . . . . ?
N1 C7 C8 C13 0.4(7) . . . . ?
C6 C7 C8 C13 -179.6(6) . . . . ?
N1 C7 C8 C9 178.3(8) . . . . ?
C6 C7 C8 C9 -1.7(13) . . . . ?
C7 C8 C9 C10 -178.3(7) . . . . ?
C13 C8 C9 C10 -0.6(9) . . . . ?
C8 C9 C10 C11 -0.7(9) . . . . ?
C9 C10 C11 F1 -178.1(6) . . . . ?
C9 C10 C11 C12 1.3(10) . . . . ?
F1 C11 C12 C13 179.1(6) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
F1 C11 C12 C14 -1.7(10) . . . . ?
C10 C11 C12 C14 178.9(6) . . . . ?
N1 O1 C13 C8 0.2(7) . . . . ?
N1 O1 C13 C12 179.8(6) . . . . ?
C7 C8 C13 O1 -0.3(7) . . . . ?
C9 C8 C13 O1 -178.7(6) . . . . ?
C7 C8 C13 C12 -179.9(6) . . . . ?
C9 C8 C13 C12 1.7(10) . . . . ?
C11 C12 C13 O1 179.3(6) . . . . ?
C14 C12 C13 O1 0.1(12) . . . . ?
C11 C12 C13 C8 -1.2(10) . . . . ?
C14 C12 C13 C8 179.7(6) . . . . ?
C13 C12 C14 C15 -0.2(11) . . . . ?
C11 C12 C14 C15 -179.3(7) . . . . ?
C12 C14 C15 C16 177.4(6) . . . . ?
C17 O3 C16 O2 -1.2(12) . . . . ?
C17 O3 C16 C15 177.0(6) . . . . ?
C14 C15 C16 O2 -0.2(12) . . . . ?
C14 C15 C16 O3 -178.5(7) . . . . ?
C16 O3 C17 C18 177.6(7) . . . . ?
C24 C19 C20 C21 -0.4(13) . . . . ?
C19 C20 C21 C22 -1.3(15) . . . . ?
C20 C21 C22 C23 1.7(15) . . . . ?
C21 C22 C23 C24 -0.4(14) . . . . ?
C20 C19 C24 C23 1.8(12) . . . . ?
C20 C19 C24 C25 -178.7(7) . . . . ?
C22 C23 C24 C19 -1.4(12) . . . . ?
C22 C23 C24 C25 179.1(8) . . . . ?
O4 N2 C25 C26 -0.5(8) . . . . ?
O4 N2 C25 C24 -178.6(5) . . . . ?
C19 C24 C25 N2 38.2(10) . . . . ?
C23 C24 C25 N2 -142.3(8) . . . . ?
C19 C24 C25 C26 -139.6(8) . . . . ?
C23 C24 C25 C26 40.0(10) . . . . ?
N2 C25 C26 C27 -175.8(8) . . . . ?
C24 C25 C26 C27 2.1(12) . . . . ?
N2 C25 C26 C31 0.7(8) . . . . ?
C24 C25 C26 C31 178.5(6) . . . . ?
C31 C26 C27 C28 3.0(10) . . . . ?
C25 C26 C27 C28 178.9(7) . . . . ?
C26 C27 C28 C29 -1.4(10) . . . . ?
C27 C28 C29 F2 -179.6(6) . . . . ?
C27 C28 C29 C30 0.1(12) . . . . ?
F2 C29 C30 C31 179.5(5) . . . . ?
C28 C29 C30 C31 -0.2(11) . . . . ?
F2 C29 C30 C32 1.5(10) . . . . ?
C28 C29 C30 C32 -178.2(6) . . . . ?
N2 O4 C31 C26 0.3(8) . . . . ?
N2 O4 C31 C30 -179.9(6) . . . . ?
C27 C26 C31 O4 176.6(6) . . . . ?
C25 C26 C31 O4 -0.5(8) . . . . ?
C27 C26 C31 C30 -3.3(10) . . . . ?
C25 C26 C31 C30 179.6(6) . . . . ?
C29 C30 C31 O4 -178.2(7) . . . . ?
C32 C30 C31 O4 -0.2(11) . . . . ?
C29 C30 C31 C26 1.7(9) . . . . ?
C32 C30 C31 C26 179.7(6) . . . . ?
C29 C30 C32 C33 177.5(8) . . . . ?
C31 C30 C32 C33 -0.3(12) . . . . ?
C30 C32 C33 C34 -179.0(6) . . . . ?
C35 O6 C34 O5 0.8(12) . . . . ?
C35 O6 C34 C33 178.7(7) . . . . ?
C32 C33 C34 O5 2.1(13) . . . . ?
C32 C33 C34 O6 -175.6(7) . . . . ?
C34 O6 C35 C36 173.9(8) . . . . ?
C42 C37 C38 C39 -0.5(13) . . . . ?
C37 C38 C39 C40 0.9(14) . . . . ?
C38 C39 C40 C41 -0.6(14) . . . . ?
C39 C40 C41 C42 -0.1(13) . . . . ?
C38 C37 C42 C41 -0.3(12) . . . . ?
C38 C37 C42 C43 -178.6(7) . . . . ?
C40 C41 C42 C37 0.6(12) . . . . ?
C40 C41 C42 C43 178.9(7) . . . . ?
O7 N3 C43 C44 -0.7(7) . . . . ?
O7 N3 C43 C42 -179.6(6) . . . . ?
C37 C42 C43 N3 -40.5(10) . . . . ?
C41 C42 C43 N3 141.1(7) . . . . ?
C37 C42 C43 C44 140.8(8) . . . . ?
C41 C42 C43 C44 -37.6(10) . . . . ?
N3 C43 C44 C49 0.9(7) . . . . ?
C42 C43 C44 C49 179.7(6) . . . . ?
N3 C43 C44 C45 176.4(8) . . . . ?
C42 C43 C44 C45 -4.8(13) . . . . ?
C49 C44 C45 C46 -0.8(10) . . . . ?
C43 C44 C45 C46 -175.6(8) . . . . ?
C44 C45 C46 C47 -0.4(11) . . . . ?
C45 C46 C47 F3 -180.0(6) . . . . ?
C45 C46 C47 C48 0.2(13) . . . . ?
F3 C47 C48 C49 -178.7(6) . . . . ?
C46 C47 C48 C49 1.2(12) . . . . ?
F3 C47 C48 C50 1.1(11) . . . . ?
C46 C47 C48 C50 -179.1(8) . . . . ?
N3 O7 C49 C44 0.3(8) . . . . ?
N3 O7 C49 C48 -179.1(6) . . . . ?
C45 C44 C49 O7 -177.1(7) . . . . ?
C43 C44 C49 O7 -0.7(7) . . . . ?
C45 C44 C49 C48 2.3(10) . . . . ?
C43 C44 C49 C48 178.7(6) . . . . ?
C47 C48 C49 O7 177.0(7) . . . . ?
C50 C48 C49 O7 -2.8(11) . . . . ?
C47 C48 C49 C44 -2.4(9) . . . . ?
C50 C48 C49 C44 177.9(7) . . . . ?
C47 C48 C50 C51 179.5(8) . . . . ?
C49 C48 C50 C51 -0.8(13) . . . . ?
C48 C50 C51 C52 -177.1(7) . . . . ?
C53 O9 C52 O8 0.8(14) . . . . ?
C53 O9 C52 C51 -179.6(8) . . . . ?
C50 C51 C52 O8 -0.7(13) . . . . ?
C50 C51 C52 O9 179.7(7) . . . . ?
C52 O9 C53 C54 174.1(9) . . . . ?
C60 C55 C56 C57 1.9(14) . . . . ?
C55 C56 C57 C58 -3.7(15) . . . . ?
C56 C57 C58 C59 3.9(15) . . . . ?
C57 C58 C59 C60 -2.3(13) . . . . ?
C56 C55 C60 C59 -0.2(12) . . . . ?
C56 C55 C60 C61 -179.4(7) . . . . ?
C58 C59 C60 C55 0.5(12) . . . . ?
C58 C59 C60 C61 179.7(7) . . . . ?
O10 N4 C61 C62 -1.1(8) . . . . ?
O10 N4 C61 C60 -179.2(5) . . . . ?
C55 C60 C61 N4 35.2(11) . . . . ?
C59 C60 C61 N4 -144.0(8) . . . . ?
C55 C60 C61 C62 -142.7(8) . . . . ?
C59 C60 C61 C62 38.1(10) . . . . ?
N4 C61 C62 C63 -178.5(8) . . . . ?
C60 C61 C62 C63 -0.5(12) . . . . ?
N4 C61 C62 C67 1.5(8) . . . . ?
C60 C61 C62 C67 179.5(6) . . . . ?
C67 C62 C63 C64 0.7(10) . . . . ?
C61 C62 C63 C64 -179.2(7) . . . . ?
C62 C63 C64 C65 -0.5(10) . . . . ?
C63 C64 C65 C66 -0.6(12) . . . . ?
C63 C64 C65 F4 177.8(6) . . . . ?
F4 C65 C66 C67 -177.0(6) . . . . ?
C64 C65 C66 C67 1.4(11) . . . . ?
F4 C65 C66 C68 2.1(11) . . . . ?
C64 C65 C66 C68 -179.5(7) . . . . ?
N4 O10 C67 C62 0.9(8) . . . . ?
N4 O10 C67 C66 179.3(6) . . . . ?
C63 C62 C67 O10 178.6(6) . . . . ?
C61 C62 C67 O10 -1.4(7) . . . . ?
C63 C62 C67 C66 0.1(11) . . . . ?
C61 C62 C67 C66 -179.9(6) . . . . ?
C65 C66 C67 O10 -179.4(6) . . . . ?
C68 C66 C67 O10 1.5(11) . . . . ?
C65 C66 C67 C62 -1.1(10) . . . . ?
C68 C66 C67 C62 179.8(6) . . . . ?
C65 C66 C68 C69 -177.4(8) . . . . ?
C67 C66 C68 C69 1.5(13) . . . . ?
C66 C68 C69 C70 -178.2(7) . . . . ?
C71 O12 C70 O11 2.8(12) . . . . ?
C71 O12 C70 C69 -175.6(7) . . . . ?
C68 C69 C70 O11 -4.2(13) . . . . ?
C68 C69 C70 O12 174.3(7) . . . . ?
C70 O12 C71 C72 -170.6(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C69 H69 O10 0.93 2.38 3.000(10) 123.6 .
C64 H64 O10 0.93 2.54 3.467(10) 175.0 1_455
C64 H64 N4 0.93 2.57 3.425(12) 152.4 1_455
C54 H54B O5 0.96 2.60 3.487(13) 154.5 .
C51 H51 O7 0.93 2.41 3.026(10) 123.2 .
C46 H46 O7 0.93 2.54 3.463(10) 175.2 1_455
C46 H46 N3 0.93 2.56 3.407(12) 151.8 1_455
C33 H33 O4 0.93 2.39 3.007(9) 123.9 .
C28 H28 O4 0.93 2.56 3.482(10) 171.0 1_455
C28 H28 N2 0.93 2.58 3.430(12) 151.9 1_455
C15 H15 O1 0.93 2.39 3.009(8) 124.3 .
C10 H10 O1 0.93 2.50 3.425(10) 176.2 1_655
C10 H10 N1 0.93 2.55 3.394(11) 151.2 1_655
C69 H69 O10 0.93 2.38 3.000(10) 123.6 .
C64 H64 O10 0.93 2.54 3.467(10) 175.0 1_455
C64 H64 N4 0.93 2.57 3.425(12) 152.4 1_455
C54 H54B O5 0.96 2.60 3.487(13) 154.5 .
C51 H51 O7 0.93 2.41 3.026(10) 123.2 .
C46 H46 O7 0.93 2.54 3.463(10) 175.2 1_455
C46 H46 N3 0.93 2.56 3.407(12) 151.8 1_455
C33 H33 O4 0.93 2.39 3.007(9) 123.9 .
C28 H28 O4 0.93 2.56 3.482(10) 171.0 1_455
C28 H28 N2 0.93 2.58 3.430(12) 151.9 1_455
C15 H15 O1 0.93 2.39 3.009(8) 124.3 .
C10 H10 O1 0.93 2.50 3.425(10) 176.2 1_655
C10 H10 N1 0.93 2.55 3.394(11) 151.2 1_655
C10 H10 N1 0.93 2.55 3.394(11) 151.2 1_655
C10 H10 O1 0.93 2.50 3.425(10) 176.2 1_655
C15 H15 O1 0.93 2.39 3.009(8) 124.3 .
C28 H28 N2 0.93 2.58 3.430(12) 151.9 1_455
C28 H28 O4 0.93 2.56 3.482(10) 171.0 1_455
C33 H33 O4 0.93 2.39 3.007(9) 123.9 .
C46 H46 N3 0.93 2.56 3.407(12) 151.8 1_455
C46 H46 O7 0.93 2.54 3.463(10) 175.2 1_455
C51 H51 O7 0.93 2.41 3.026(10) 123.2 .
C54 H54B O5 0.96 2.60 3.487(13) 154.5 .
C64 H64 N4 0.93 2.57 3.425(12) 152.4 1_455
C64 H64 O10 0.93 2.54 3.467(10) 175.0 1_455
C69 H69 O10 0.93 2.38 3.000(10) 123.6 .
C10 H10 N1 0.93 2.55 3.394(11) 151.2 1_655
C10 H10 O1 0.93 2.50 3.425(10) 176.2 1_655
C15 H15 O1 0.93 2.39 3.009(8) 124.3 .
C28 H28 N2 0.93 2.58 3.430(12) 151.9 1_455
C28 H28 O4 0.93 2.56 3.482(10) 171.0 1_455
C33 H33 O4 0.93 2.39 3.007(9) 123.9 .
C46 H46 N3 0.93 2.56 3.407(12) 151.8 1_455
C46 H46 O7 0.93 2.54 3.463(10) 175.2 1_455
C51 H51 O7 0.93 2.41 3.026(10) 123.2 .
C54 H54B O5 0.96 2.60 3.487(13) 154.5 .
C64 H64 N4 0.93 2.57 3.425(12) 152.4 1_455
C64 H64 O10 0.93 2.54 3.467(10) 175.0 1_455
C69 H69 O10 0.93 2.38 3.000(10) 123.6 .

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.148

_shelxl_version_number           2013-4



