#------------------------------------------------------------------------------
#$Date: 2021-11-05 00:58:19 +0200 (Fri, 05 Nov 2021) $
#$Revision: 270306 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129201.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129201
loop_
_publ_author_name
'Taylor, Chloe M.'
'Ellingsen, Theo A.'
'Breadmore, Michael C.'
'Kilah, Nathan L.'
_publ_section_title
;
 Porphyrin-based colorimetric sensing of perfluorooctanoic acid as proof
 of concept for perfluoroalkyl substance detection.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d1cc04903h
_journal_year                    2021
_chemical_formula_moiety         'C76 H30 F60 N8 O4, 0.5(C6 H14)'
_chemical_formula_sum            'C79 H37 F60 N8 O4'
_chemical_formula_weight         2302.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-28
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-29 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.49(3)
_cell_angle_beta                 106.91(3)
_cell_angle_gamma                96.71(3)
_cell_formula_units_Z            2
_cell_length_a                   13.920(3)
_cell_length_b                   14.710(3)
_cell_length_c                   22.500(5)
_cell_measurement_reflns_used    71163
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.250
_cell_measurement_theta_min      0.976
_cell_volume                     4243.9(19)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 21
_diffrn_detector_type            'ADSC Quantum 210r'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71163
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.250
_diffrn_reflns_theta_min         0.976
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       block
_exptl_crystal_F_000             2278
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1767
_refine_ls_number_reflns         19307
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0492
_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)+(0.0744P)²+1.2061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13675
_reflns_number_total             19307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04903h2.cif
_cod_data_source_block           19cmt4391
_cod_original_cell_volume        4243.9(17)
_cod_database_code               7129201
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.990
_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. Restrained distances
 C32-C33 \\sim C32-C33A
 with sigma of 0.02
 F46-C33 \\sim F46A-C33A
 with sigma of 0.02
 F47-C33 \\sim F47A-C33A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C32-F46 \\sim C32-F46A
 with sigma of 0.04
 C32-F47 \\sim C32-F47A
 with sigma of 0.04
 F46-F47 \\sim F46A-F47A
 with sigma of 0.04
 F46-C34 \\sim F46A-C34
 with sigma of 0.04
 F47-C34 \\sim F47A-C34
 with sigma of 0.04
 F49-C34 \\sim F49A-C34A
 with sigma of 0.02
 F48-C34 \\sim F48A-C34A
 with sigma of 0.02
 C33-C34 \\sim C33-C34A
 with sigma of 0.02
 C35-C34 \\sim C35-C34A
 with sigma of 0.02
 C34-C33A \\sim C34A-C33A
 with sigma of 0.02
 F49-F48 \\sim F49A-F48A
 with sigma of 0.04
 F49-C33 \\sim F49A-C33
 with sigma of 0.04
 F49-C35 \\sim F49A-C35
 with sigma of 0.04
 F49-C33A \\sim F49A-C33A
 with sigma of 0.04
 F48-C33 \\sim F48A-C33
 with sigma of 0.04
 F48-C35 \\sim F48A-C35
 with sigma of 0.04
 F48-C33A \\sim F48A-C33A
 with sigma of 0.04
 F50-C35 \\sim F50A-C35A
 with sigma of 0.02
 F51-C35 \\sim F51A-C35A
 with sigma of 0.02
 F51-F48A \\sim F51A-F48A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34
 with sigma of 0.02
 C35-C36 \\sim C35A-C36
 with sigma of 0.02
 C35-C34A \\sim C35A-C34A
 with sigma of 0.02
 F50-F51 \\sim F50A-F51A
 with sigma of 0.04
 F50-C34 \\sim F50A-C34
 with sigma of 0.04
 F50-C36 \\sim F50A-C36
 with sigma of 0.04
 F50-C34A \\sim F50A-C34A
 with sigma of 0.04
 F51-C34 \\sim F51A-C34
 with sigma of 0.04
 F51-C36 \\sim F51A-C36
 with sigma of 0.04
 F51-C34A \\sim F51A-C34A
 with sigma of 0.04
 C35-F48A \\sim C35A-F48A
 with sigma of 0.04
 F54-C36 \\sim F52A-C36A
 with sigma of 0.02
 F52-C36 \\sim F53A-C36A
 with sigma of 0.02
 F53-C36 \\sim F54A-C36A
 with sigma of 0.02
 F53-F50A \\sim F54A-F50A
 with sigma of 0.02
 C35-C36 \\sim C35-C36A
 with sigma of 0.02
 C36-C35A \\sim C36A-C35A
 with sigma of 0.02
 F54-F52 \\sim F52A-F53A
 with sigma of 0.04
 F54-F53 \\sim F52A-F54A
 with sigma of 0.04
 F54-C35 \\sim F52A-C35
 with sigma of 0.04
 F54-C35A \\sim F52A-C35A
 with sigma of 0.04
 F52-F53 \\sim F53A-F54A
 with sigma of 0.04
 F52-C35 \\sim F53A-C35
 with sigma of 0.04
 F52-C35A \\sim F53A-C35A
 with sigma of 0.04
 F53-C35 \\sim F54A-C35
 with sigma of 0.04
 F53-C35A \\sim F54A-C35A
 with sigma of 0.04
 C36-F50A \\sim C36A-F50A
 with sigma of 0.04
 F57-C41 \\sim F57A-C41A
 with sigma of 0.02
 F58-C41 \\sim F58A-C41A
 with sigma of 0.02
 C40-C41 \\sim C40-C41A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42
 with sigma of 0.02
 F57-F58 \\sim F57A-F58A
 with sigma of 0.04
 F57-C40 \\sim F57A-C40
 with sigma of 0.04
 F57-C42 \\sim F57A-C42
 with sigma of 0.04
 F58-C40 \\sim F58A-C40
 with sigma of 0.04
 F58-C42 \\sim F58A-C42
 with sigma of 0.04
 F60-C42 \\sim F60A-C42A
 with sigma of 0.02
 F59-C42 \\sim F59A-C42A
 with sigma of 0.02
 F61-C43 \\sim F61A-C43A
 with sigma of 0.02
 F62-C43 \\sim F62A-C43A
 with sigma of 0.02
 F64-C44 \\sim F64A-C44A
 with sigma of 0.02
 F63-C44 \\sim F63A-C44A
 with sigma of 0.02
 F65-C45 \\sim F65A-C45A
 with sigma of 0.02
 F66-C45 \\sim F66A-C45A
 with sigma of 0.02
 F68-C46 \\sim F68A-C46A
 with sigma of 0.02
 F67-C46 \\sim F67A-C46A
 with sigma of 0.02
 F69-C46 \\sim F69A-C46A
 with sigma of 0.02
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C42-C41A \\sim C42A-C41A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 F60-F59 \\sim F60A-F59A
 with sigma of 0.04
 F60-C41 \\sim F60A-C41
 with sigma of 0.04
 F60-C43 \\sim F60A-C43A
 with sigma of 0.04
 F60-C41A \\sim F60A-C41A
 with sigma of 0.04
 F59-C41 \\sim F59A-C41
 with sigma of 0.04
 F59-C43 \\sim F59A-C43A
 with sigma of 0.04
 F59-C41A \\sim F59A-C41A
 with sigma of 0.04
 F61-F62 \\sim F61A-F62A
 with sigma of 0.04
 F61-C42 \\sim F61A-C42A
 with sigma of 0.04
 F61-C44 \\sim F61A-C44A
 with sigma of 0.04
 F62-C42 \\sim F62A-C42A
 with sigma of 0.04
 F62-C44 \\sim F62A-C44A
 with sigma of 0.04
 F64-F63 \\sim F64A-F63A
 with sigma of 0.04
 F64-C43 \\sim F64A-C43A
 with sigma of 0.04
 F64-C45 \\sim F64A-C45A
 with sigma of 0.04
 F63-C43 \\sim F63A-C43A
 with sigma of 0.04
 F63-C45 \\sim F63A-C45A
 with sigma of 0.04
 F65-F66 \\sim F65A-F66A
 with sigma of 0.04
 F65-C44 \\sim F65A-C44A
 with sigma of 0.04
 F65-C46 \\sim F65A-C46A
 with sigma of 0.04
 F66-C44 \\sim F66A-C44A
 with sigma of 0.04
 F66-C46 \\sim F66A-C46A
 with sigma of 0.04
 F68-F67 \\sim F68A-F67A
 with sigma of 0.04
 F68-F69 \\sim F68A-F69A
 with sigma of 0.04
 F68-C45 \\sim F68A-C45A
 with sigma of 0.04
 F67-F69 \\sim F67A-F69A
 with sigma of 0.04
 F67-C45 \\sim F67A-C45A
 with sigma of 0.04
 F69-C45 \\sim F69A-C45A
 with sigma of 0.04
 C41-C43 \\sim C41-C43A
 with sigma of 0.04
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C43-C41A \\sim C43A-C41A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C31-C30 \\sim C31-C30A
 with sigma of 0.02
 C314-C30 \\sim C314-C30A
 with sigma of 0.02
 F40-C30 \\sim F40A-C30A
 with sigma of 0.02
 F41-C30 \\sim F41A-C30A
 with sigma of 0.02
 C31-F40 \\sim C31-F40A
 with sigma of 0.04
 C31-F41 \\sim C31-F41A
 with sigma of 0.04
 C314-F40 \\sim C314-F40A
 with sigma of 0.04
 C314-F41 \\sim C314-F41A
 with sigma of 0.04
 F40-F41 \\sim F40A-F41A
 with sigma of 0.04
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
 F36-C25 \\sim F36A-C25A
 with sigma of 0.02
 F35-C25 \\sim F35A-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 F39-C26 \\sim F39A-C26A
 with sigma of 0.02
 F37-C26 \\sim F37A-C26A
 with sigma of 0.02
 F38-C26 \\sim F38A-C26A
 with sigma of 0.02
 C24-F36 \\sim C24-F36A
 with sigma of 0.04
 C24-F35 \\sim C24-F35A
 with sigma of 0.04
 C24-C26 \\sim C24-C26A
 with sigma of 0.04
 F36-F35 \\sim F36A-F35A
 with sigma of 0.04
 F36-C26 \\sim F36A-C26A
 with sigma of 0.04
 F35-C26 \\sim F35A-C26A
 with sigma of 0.04
 C25-F39 \\sim C25A-F39A
 with sigma of 0.04
 C25-F37 \\sim C25A-F37A
 with sigma of 0.04
 C25-F38 \\sim C25A-F38A
 with sigma of 0.04
 F39-F37 \\sim F39A-F37A
 with sigma of 0.04
 F39-F38 \\sim F39A-F38A
 with sigma of 0.04
 F37-F38 \\sim F37A-F38A
 with sigma of 0.04
3. Others
 Sof(F57A)=Sof(F58A)=Sof(F59A)=Sof(F60A)=Sof(F61A)=Sof(F62A)=Sof(F63A)=
 Sof(F64A)=Sof(F65A)=Sof(F66A)=Sof(F67A)=Sof(F68A)=Sof(F69A)=Sof(C41A)=
 Sof(C42A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=Sof(C46A)=1-FVAR(1)
 Sof(F57)=Sof(F58)=Sof(F59)=Sof(F60)=Sof(F61)=Sof(F62)=Sof(F63)=Sof(F64)=
 Sof(F65)=Sof(F66)=Sof(F67)=Sof(F68)=Sof(F69)=Sof(C41)=Sof(C42)=Sof(C43)=
 Sof(C44)=Sof(C45)=Sof(C46)=FVAR(1)
 Sof(F40A)=Sof(F41A)=Sof(C30A)=1-FVAR(2)
 Sof(F40)=Sof(F41)=Sof(C30)=FVAR(2)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(F49A)=Sof(F50A)=Sof(F51A)=Sof(F52A)=
 Sof(F53A)=Sof(F54A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=1-FVAR(3)
 Sof(F46)=Sof(F47)=Sof(F48)=Sof(F49)=Sof(F50)=Sof(F51)=Sof(F52)=Sof(F53)=
 Sof(F54)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(C36)=FVAR(3)
 Sof(F35A)=Sof(F36A)=Sof(F37A)=Sof(F38A)=Sof(F39A)=Sof(C25A)=Sof(C26A)=1-FVAR(4)
 Sof(F35)=Sof(F36)=Sof(F37)=Sof(F38)=Sof(F39)=Sof(C25)=Sof(C26)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C502(H50D,H50E), C503(H50F,H50G)
4.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C104(H104), C108(H108), C109(H109), C110(H110), C111(H111),
 C203(H203), C204(H204), C208(H208), C209(H209), C210(H210), C211(H211),
 C303(H303), C304(H304), C308(H308), C309(H309), C310(H310), C311(H311),
 C403(H403), C404(H404), C408(H408), C409(H409), C410(H410), C411(H411)
4.c Idealised Me refined as rotating group:
 C501(H50A,H50B,H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
F10 F 1.17759(11) 0.70676(10) 0.85681(7) 0.0499(3) Uani 1 1 d . . . . .
F11 F 1.03368(10) 0.63275(10) 0.78461(7) 0.0470(3) Uani 1 1 d . . . . .
F12 F 1.26173(10) 0.72482(10) 0.76322(8) 0.0510(3) Uani 1 1 d . . . . .
F13 F 1.12808(11) 0.78795(9) 0.76376(7) 0.0493(3) Uani 1 1 d . . . . .
F14 F 1.00748(11) 0.65528(11) 0.66536(7) 0.0541(4) Uani 1 1 d . . . . .
F15 F 1.12452(14) 0.56787(10) 0.67024(8) 0.0586(4) Uani 1 1 d . . . . .
F16 F 1.23538(13) 0.68131(13) 0.63135(9) 0.0641(4) Uani 1 1 d . . . . .
F17 F 1.16085(13) 0.79911(10) 0.65449(7) 0.0546(4) Uani 1 1 d . . . . .
F18 F 0.98977(12) 0.72197(11) 0.56249(7) 0.0542(4) Uani 1 1 d . . . . .
F19 F 1.03716(16) 0.58450(11) 0.54712(8) 0.0669(5) Uani 1 1 d . . . . .
F20 F 1.18078(18) 0.64932(15) 0.50286(10) 0.0847(6) Uani 1 1 d . . . . .
F21 F 1.16334(12) 0.79451(12) 0.53347(8) 0.0589(4) Uani 1 1 d . . . . .
F22 F 0.9744(2) 0.61207(13) 0.42543(9) 0.0918(7) Uani 1 1 d . . . . .
F23 F 1.08225(18) 0.70727(14) 0.40436(9) 0.0780(5) Uani 1 1 d . . . . .
F24 F 0.97617(13) 0.76139(12) 0.44870(8) 0.0626(4) Uani 1 1 d . . . . .
F25 F 0.82248(11) 0.87715(11) 0.81820(7) 0.0508(3) Uani 1 1 d . . . . .
F26 F 0.92651(11) 0.79009(9) 0.79064(6) 0.0454(3) Uani 1 1 d . . . . .
F27 F 1.04487(11) 0.96397(11) 0.79006(7) 0.0519(3) Uani 1 1 d . . . . .
F28 F 0.91060(13) 1.02594(10) 0.79280(7) 0.0525(4) Uani 1 1 d . . . . .
F29 F 0.79864(11) 0.85755(10) 0.69191(7) 0.0506(3) Uani 1 1 d . . . . .
F30 F 0.94769(12) 0.84276(11) 0.68318(7) 0.0536(4) Uani 1 1 d . . . . .
F31 F 0.97273(14) 1.04307(12) 0.68746(8) 0.0703(5) Uani 1 1 d . . . . .
F32 F 0.80947(14) 1.02413(12) 0.67110(8) 0.0623(4) Uani 1 1 d . . . . .
F33 F 0.80275(13) 0.85493(10) 0.57301(7) 0.0576(4) Uani 1 1 d . . . . .
F34 F 0.95507(14) 0.92597(16) 0.58285(8) 0.0754(5) Uani 1 1 d . . . . .
F35 F 0.8569(5) 1.0937(3) 0.5759(3) 0.0572(12) Uani 0.658(18) 1 d D . P A 1
F35A F 0.8963(14) 1.0761(9) 0.5652(5) 0.078(4) Uani 0.342(18) 1 d D . P A 2
F36 F 0.7159(5) 0.9943(5) 0.5478(4) 0.0511(12) Uani 0.658(18) 1 d D . P A 1
F36A F 0.7362(15) 1.0130(16) 0.5463(10) 0.094(5) Uani 0.342(18) 1 d D . P A 2
F37 F 0.7914(6) 0.8845(5) 0.4571(3) 0.0684(15) Uani 0.658(18) 1 d D . P A 1
F37A F 0.756(2) 0.8727(11) 0.4523(8) 0.137(8) Uani 0.342(18) 1 d D . P A 2
F38 F 0.9045(3) 1.0094(5) 0.4776(2) 0.0755(18) Uani 0.658(18) 1 d D . P A 1
F38A F 0.9028(11) 0.947(2) 0.4646(6) 0.146(7) Uani 0.342(18) 1 d D . P A 2
F39 F 0.7480(4) 1.0160(5) 0.4444(3) 0.0555(13) Uani 0.658(18) 1 d D . P A 1
F39A F 0.7727(18) 1.0108(12) 0.4377(8) 0.119(6) Uani 0.342(18) 1 d D . P A 2
F40 F 0.4382(9) 0.6484(4) 0.74152(17) 0.0505(17) Uani 0.62(3) 1 d D . P B 1
F40A F 0.4920(18) 0.6407(4) 0.7457(3) 0.057(4) Uani 0.38(3) 1 d D . P B 2
F41 F 0.6055(9) 0.6780(7) 0.7681(3) 0.054(2) Uani 0.62(3) 1 d D . P B 1
F41A F 0.6505(12) 0.7181(14) 0.7833(5) 0.057(3) Uani 0.38(3) 1 d D . P B 2
F42 F 0.59602(11) 0.86860(10) 0.76200(7) 0.0486(3) Uani 1 1 d . . . . .
F43 F 0.43206(10) 0.82504(10) 0.73669(7) 0.0468(3) Uani 1 1 d . . . . .
F44 F 0.44348(12) 0.68065(10) 0.63681(7) 0.0517(4) Uani 1 1 d . . . . .
F45 F 0.60507(12) 0.74144(12) 0.66262(7) 0.0546(4) Uani 1 1 d . . . . .
F46 F 0.5379(2) 0.91683(14) 0.65117(10) 0.0481(5) Uani 0.752(3) 1 d D . P C 1
F46A F 0.5820(6) 0.8893(6) 0.6348(4) 0.0607(19) Uani 0.248(3) 1 d D . P C 2
F47 F 0.38316(19) 0.8365(2) 0.61303(13) 0.0511(6) Uani 0.752(3) 1 d D . P C 1
F47A F 0.4257(7) 0.8749(6) 0.6335(4) 0.055(2) Uani 0.248(3) 1 d D . P C 2
F48 F 0.4679(3) 0.7078(3) 0.5314(2) 0.0533(9) Uani 0.752(3) 1 d D . P C 1
F48A F 0.3598(5) 0.7384(4) 0.5301(3) 0.0566(17) Uani 0.248(3) 1 d D . P C 2
F49 F 0.59546(14) 0.82558(14) 0.56138(9) 0.0468(5) Uani 0.752(3) 1 d D . P C 1
F49A F 0.5096(9) 0.7102(11) 0.5355(8) 0.063(4) Uani 0.248(3) 1 d D . P C 2
F50 F 0.4492(3) 0.9389(4) 0.5275(3) 0.0472(10) Uani 0.752(3) 1 d D . P C 1
F50A F 0.5674(5) 0.8694(5) 0.5089(4) 0.068(2) Uani 0.248(3) 1 d D . P C 2
F51 F 0.33389(14) 0.81359(18) 0.48869(10) 0.0585(6) Uani 0.752(3) 1 d D . P C 1
F51A F 0.4426(18) 0.9299(16) 0.5284(12) 0.106(8) Uani 0.248(3) 1 d D . P C 2
F52 F 0.4333(7) 0.7392(5) 0.4104(4) 0.064(2) Uani 0.752(3) 1 d D . P C 1
F52A F 0.443(2) 0.7318(16) 0.4126(12) 0.058(6) Uani 0.248(3) 1 d D . P C 2
F53 F 0.55271(15) 0.86536(14) 0.44690(9) 0.0489(5) Uani 0.752(3) 1 d D . P C 1
F53A F 0.4274(15) 0.8694(13) 0.3982(11) 0.074(5) Uani 0.248(3) 1 d D . P C 2
F54 F 0.3973(5) 0.8750(5) 0.4016(4) 0.0665(13) Uani 0.752(3) 1 d D . P C 1
F54A F 0.3082(5) 0.7922(5) 0.4217(3) 0.0622(18) Uani 0.248(3) 1 d D . P C 2
F55 F 0.46156(10) 0.46114(10) 0.64864(7) 0.0466(3) Uani 1 1 d . . . . .
F56 F 0.31123(12) 0.47786(10) 0.65528(7) 0.0493(3) Uani 1 1 d . . . . .
F57 F 0.2144(2) 0.3516(2) 0.54714(19) 0.0475(7) Uani 0.778(2) 1 d D . P D 1
F57A F 0.2384(10) 0.3180(8) 0.5441(6) 0.059(3) Uani 0.222(2) 1 d D . P D 2
F58 F 0.3551(3) 0.3024(3) 0.5433(2) 0.0489(8) Uani 0.778(2) 1 d D . P D 1
F58A F 0.3938(11) 0.3274(10) 0.5470(7) 0.059(4) Uani 0.222(2) 1 d D . P D 2
F59 F 0.42999(14) 0.46073(18) 0.52293(10) 0.0537(5) Uani 0.778(2) 1 d D . P D 1
F59A F 0.3931(8) 0.5192(5) 0.5441(3) 0.062(3) Uani 0.222(2) 1 d D . P D 2
F60 F 0.3157(2) 0.53373(13) 0.54941(9) 0.0503(5) Uani 0.778(2) 1 d D . P D 1
F60A F 0.2340(7) 0.4878(6) 0.5269(4) 0.061(2) Uani 0.222(2) 1 d D . P D 2
F61 F 0.16813(13) 0.43409(14) 0.44927(9) 0.0485(5) Uani 0.778(2) 1 d D . P D 1
F61A F 0.231(2) 0.3276(15) 0.4260(15) 0.088(10) Uani 0.222(2) 1 d D . P D 2
F62 F 0.2583(6) 0.3304(3) 0.4273(4) 0.0528(9) Uani 0.778(2) 1 d D . P D 1
F62A F 0.3844(6) 0.3887(6) 0.4421(4) 0.062(2) Uani 0.222(2) 1 d D . P D 2
F63 F 0.37879(13) 0.44888(14) 0.39550(9) 0.0486(5) Uani 0.778(2) 1 d D . P D 1
F63A F 0.3230(16) 0.5616(13) 0.4338(8) 0.078(8) Uani 0.222(2) 1 d D . P D 2
F64 F 0.3214(4) 0.5691(2) 0.4355(2) 0.0456(13) Uani 0.778(2) 1 d D . P D 1
F64A F 0.1667(5) 0.4906(5) 0.4036(3) 0.0530(17) Uani 0.222(2) 1 d D . P D 2
F65 F 0.13709(14) 0.50942(14) 0.35015(9) 0.0483(5) Uani 0.778(2) 1 d D . P D 1
F65A F 0.2049(11) 0.3573(10) 0.3103(9) 0.056(4) Uani 0.222(2) 1 d D . P D 2
F66 F 0.1752(3) 0.3733(3) 0.3155(3) 0.0462(8) Uani 0.778(2) 1 d D . P D 1
F66A F 0.3565(5) 0.4393(5) 0.3355(3) 0.0583(19) Uani 0.222(2) 1 d D . P D 2
F67 F 0.31516(18) 0.45979(18) 0.27320(10) 0.0661(6) Uani 0.778(2) 1 d D . P D 1
F67A F 0.275(2) 0.5909(14) 0.3114(11) 0.102(9) Uani 0.222(2) 1 d D . P D 2
F68 F 0.2916(5) 0.5950(3) 0.3134(3) 0.0632(13) Uani 0.778(2) 1 d D . P D 1
F68A F 0.1270(7) 0.5197(8) 0.2867(4) 0.084(3) Uani 0.222(2) 1 d D . P D 2
F69 F 0.16702(18) 0.49559(19) 0.23999(12) 0.0581(6) Uani 0.778(2) 1 d D . P D 1
F69A F 0.2203(10) 0.4663(6) 0.2312(4) 0.076(3) Uani 0.222(2) 1 d D . P D 2
O115 O 1.27037(12) 0.55807(12) 0.80935(9) 0.0455(4) Uani 1 1 d . . . . .
O215 O 0.99949(16) 0.99337(13) 0.91509(9) 0.0592(5) Uani 1 1 d . . . . .
O315 O 0.60248(13) 0.82036(13) 0.87794(8) 0.0493(4) Uani 1 1 d . . . . .
O415 O 0.27744(13) 0.29555(12) 0.66634(8) 0.0450(4) Uani 1 1 d . . . . .
N101 N 0.81151(13) 0.38332(13) 0.84684(9) 0.0327(4) Uani 1 1 d . . . . .
H101 H 0.812(3) 0.435(3) 0.8753(17) 0.081(11) Uiso 1 1 d . . . . .
N113 N 1.10895(15) 0.48078(13) 0.79345(10) 0.0378(4) Uani 1 1 d . . . . .
H113 H 1.056(2) 0.489(2) 0.7881(14) 0.049(8) Uiso 1 1 d . . . . .
N201 N 0.97048(13) 0.54450(12) 0.92384(9) 0.0337(4) Uani 1 1 d . . . . .
N213 N 1.03773(15) 0.84670(14) 0.91240(9) 0.0369(4) Uani 1 1 d . . . . .
H213 H 1.018(2) 0.792(2) 0.8915(14) 0.052(8) Uiso 1 1 d . . . . .
N301 N 0.81906(14) 0.64941(13) 0.95286(9) 0.0345(4) Uani 1 1 d . . . . .
H301 H 0.817(3) 0.596(3) 0.934(2) 0.096(14) Uiso 1 1 d . . . . .
N313 N 0.47110(15) 0.70062(14) 0.86096(10) 0.0375(4) Uani 1 1 d . . . . .
H313 H 0.431(2) 0.663(2) 0.8381(14) 0.048(8) Uiso 1 1 d . . . . .
N401 N 0.66049(13) 0.48709(12) 0.88038(8) 0.0333(4) Uani 1 1 d . . . . .
N413 N 0.45103(15) 0.30995(14) 0.69443(9) 0.0374(4) Uani 1 1 d . . . . .
H413 H 0.501(2) 0.343(2) 0.6983(13) 0.044(7) Uiso 1 1 d . . . . .
C10 C 1.13620(17) 0.64824(17) 0.79717(12) 0.0417(5) Uani 1 1 d . . . . .
C11 C 1.16010(18) 0.70517(16) 0.75080(12) 0.0425(5) Uani 1 1 d . . . . .
C12 C 1.10805(19) 0.65735(17) 0.67900(12) 0.0441(5) Uani 1 1 d . . . . .
C13 C 1.1454(2) 0.70550(17) 0.63219(13) 0.0472(5) Uani 1 1 d . . . . .
C14 C 1.0694(2) 0.67777(17) 0.56306(13) 0.0487(6) Uani 1 1 d . . . . .
C15 C 1.1135(2) 0.7049(2) 0.51173(14) 0.0559(7) Uani 1 1 d . . . . .
C16 C 1.0337(3) 0.6955(2) 0.44637(15) 0.0627(8) Uani 1 1 d . . . . .
C20 C 0.91919(18) 0.87851(16) 0.81806(11) 0.0401(5) Uani 1 1 d . . . . .
C21 C 0.94284(18) 0.94484(16) 0.77689(11) 0.0404(5) Uani 1 1 d . . . . .
C22 C 0.89295(18) 0.90387(16) 0.70356(11) 0.0409(5) Uani 1 1 d . . . . .
C23 C 0.8857(2) 0.97925(17) 0.66387(12) 0.0460(5) Uani 1 1 d . . . . .
C24 C 0.8652(2) 0.93777(18) 0.59133(12) 0.0469(5) Uani 1 1 d D . . . .
C25 C 0.8133(6) 1.0025(5) 0.5498(3) 0.044(2) Uani 0.658(18) 1 d D . P A 1
C25A C 0.8266(14) 0.9957(10) 0.5435(7) 0.069(8) Uani 0.342(18) 1 d D . P A 2
C26 C 0.8140(5) 0.9762(8) 0.4803(4) 0.057(2) Uani 0.658(18) 1 d D . P A 1
C26A C 0.8154(12) 0.9559(15) 0.4730(7) 0.072(7) Uani 0.342(18) 1 d D . P A 2
C30 C 0.5231(9) 0.7159(5) 0.7712(3) 0.0358(17) Uani 0.62(3) 1 d D . P B 1
C30A C 0.5533(13) 0.7263(10) 0.7770(6) 0.044(4) Uani 0.38(3) 1 d D . P B 2
C31 C 0.51893(17) 0.79525(15) 0.73431(11) 0.0376(5) Uani 1 1 d D . . . .
C32 C 0.51303(18) 0.75981(16) 0.66334(11) 0.0401(5) Uani 1 1 d D . . . .
C33 C 0.4826(4) 0.8307(3) 0.62127(16) 0.0321(11) Uani 0.752(3) 1 d D . P C 1
C33A C 0.4948(12) 0.8247(12) 0.6174(8) 0.089(11) Uani 0.248(3) 1 d D . P C 2
C34 C 0.4960(3) 0.8006(4) 0.5544(3) 0.0402(11) Uani 0.752(3) 1 d D . P C 1
C34A C 0.4577(10) 0.7786(12) 0.5451(8) 0.050(4) Uani 0.248(3) 1 d D . P C 2
C35 C 0.4329(4) 0.8476(5) 0.5032(3) 0.0433(11) Uani 0.752(3) 1 d D . P C 1
C35A C 0.4678(10) 0.8465(15) 0.5051(12) 0.051(5) Uani 0.248(3) 1 d D . P C 2
C36 C 0.4560(3) 0.8316(3) 0.4389(2) 0.0488(10) Uani 0.752(3) 1 d D . P C 1
C36A C 0.4075(10) 0.8056(11) 0.4313(7) 0.058(4) Uani 0.248(3) 1 d D . P C 2
C40 C 0.36418(17) 0.41552(16) 0.63458(11) 0.0376(5) Uani 1 1 d D . . . .
C41 C 0.3159(4) 0.3778(4) 0.56076(15) 0.0319(15) Uani 0.778(2) 1 d D . P D 1
C41A C 0.3260(14) 0.3837(16) 0.5610(8) 0.069(11) Uani 0.222(2) 1 d D . P D 2
C42 C 0.3322(5) 0.4519(4) 0.52147(19) 0.0340(12) Uani 0.778(2) 1 d D . P D 1
C42A C 0.3129(13) 0.4456(14) 0.5208(9) 0.057(9) Uani 0.222(2) 1 d D . P D 2
C43 C 0.2628(3) 0.4208(3) 0.45035(18) 0.0357(9) Uani 0.778(2) 1 d D . P D 1
C43A C 0.2978(10) 0.4102(11) 0.4494(7) 0.051(5) Uani 0.222(2) 1 d D . P D 2
C44 C 0.2958(4) 0.4780(3) 0.40653(19) 0.0358(9) Uani 0.778(2) 1 d D . P D 1
C44A C 0.2600(10) 0.4755(13) 0.4048(7) 0.048(5) Uani 0.222(2) 1 d D . P D 2
C45 C 0.2128(3) 0.4651(2) 0.34112(16) 0.0389(7) Uani 0.778(2) 1 d D . P D 1
C45A C 0.2611(9) 0.4444(7) 0.3362(5) 0.044(3) Uani 0.222(2) 1 d D . P D 2
C46 C 0.2472(6) 0.5050(4) 0.2908(2) 0.0438(12) Uani 0.778(2) 1 d D . P D 1
C46A C 0.2204(15) 0.5042(14) 0.2898(8) 0.070(11) Uani 0.222(2) 1 d D . P D 2
C102 C 0.72479(16) 0.31971(14) 0.81018(10) 0.0323(4) Uani 1 1 d . . . . .
C103 C 0.75259(16) 0.24619(15) 0.76988(10) 0.0340(4) Uani 1 1 d . . . . .
H103 H 0.708325 0.193669 0.740287 0.041 Uiso 1 1 calc R . . . .
C104 C 0.85513(16) 0.26709(15) 0.78273(10) 0.0344(4) Uani 1 1 d . . . . .
H104 H 0.893713 0.232017 0.762954 0.041 Uiso 1 1 calc R . . . .
C105 C 0.89339(16) 0.35266(14) 0.83208(10) 0.0327(4) Uani 1 1 d . . . . .
C106 C 0.99595(16) 0.39665(14) 0.86205(10) 0.0338(4) Uani 1 1 d . . . . .
C107 C 1.07411(15) 0.34989(15) 0.84013(10) 0.0338(4) Uani 1 1 d . . . . .
C108 C 1.09143(17) 0.26236(15) 0.85055(11) 0.0380(5) Uani 1 1 d . . . . .
H108 H 1.055500 0.232899 0.872646 0.046 Uiso 1 1 calc R . . . .
C109 C 1.16179(18) 0.21826(16) 0.82838(12) 0.0425(5) Uani 1 1 d . . . . .
H109 H 1.173347 0.160041 0.836117 0.051 Uiso 1 1 calc R . . . .
C110 C 1.21461(17) 0.26116(17) 0.79476(12) 0.0430(5) Uani 1 1 d . . . . .
H110 H 1.261073 0.231250 0.779511 0.052 Uiso 1 1 calc R . . . .
C111 C 1.19868(18) 0.34831(17) 0.78370(12) 0.0424(5) Uani 1 1 d . . . . .
H111 H 1.234460 0.376984 0.761193 0.051 Uiso 1 1 calc R . . . .
C112 C 1.12947(16) 0.39252(15) 0.80621(11) 0.0361(4) Uani 1 1 d . . . . .
C114 C 1.17964(17) 0.55538(16) 0.79944(11) 0.0391(5) Uani 1 1 d . . . . .
C202 C 1.03115(16) 0.48353(15) 0.90809(11) 0.0354(4) Uani 1 1 d . . . . .
C203 C 1.13766(16) 0.52605(16) 0.94040(11) 0.0385(5) Uani 1 1 d . . . . .
H203 H 1.193675 0.497861 0.939081 0.046 Uiso 1 1 calc R . . . .
C204 C 1.14017(17) 0.61457(16) 0.97288(11) 0.0377(5) Uani 1 1 d . . . . .
H204 H 1.198269 0.659279 0.997689 0.045 Uiso 1 1 calc R . . . .
C205 C 1.03478(16) 0.62654(15) 0.96161(10) 0.0346(4) Uani 1 1 d . . . . .
C206 C 1.00380(16) 0.71083(15) 0.98295(10) 0.0333(4) Uani 1 1 d . . . . .
C207 C 1.08425(15) 0.79877(14) 1.01312(10) 0.0332(4) Uani 1 1 d . . . . .
C208 C 1.14311(16) 0.81945(15) 1.07736(10) 0.0362(4) Uani 1 1 d . . . . .
H208 H 1.134480 0.776932 1.101771 0.043 Uiso 1 1 calc R . . . .
C209 C 1.21462(17) 0.90259(16) 1.10569(11) 0.0391(5) Uani 1 1 d . . . . .
H209 H 1.251610 0.916385 1.149115 0.047 Uiso 1 1 calc R . . . .
C210 C 1.23098(17) 0.96499(16) 1.06945(11) 0.0397(5) Uani 1 1 d . . . . .
H210 H 1.279963 1.019965 1.088229 0.048 Uiso 1 1 calc R . . . .
C211 C 1.17419(17) 0.94524(16) 1.00522(11) 0.0386(5) Uani 1 1 d . . . . .
H211 H 1.185682 0.986393 0.980488 0.046 Uiso 1 1 calc R . . . .
C212 C 1.10006(16) 0.86393(15) 0.97776(10) 0.0350(4) Uani 1 1 d . . . . .
C214 C 0.99138(18) 0.91250(16) 0.88775(11) 0.0409(5) Uani 1 1 d . . . . .
C302 C 0.90307(16) 0.72039(15) 0.97786(10) 0.0340(4) Uani 1 1 d . . . . .
C303 C 0.87138(17) 0.80595(15) 1.00185(11) 0.0371(4) Uani 1 1 d . . . . .
H303 H 0.912562 0.865418 1.020020 0.045 Uiso 1 1 calc R . . . .
C304 C 0.77004(17) 0.78349(15) 0.99294(11) 0.0377(5) Uani 1 1 d . . . . .
H304 H 0.729358 0.824807 1.004800 0.045 Uiso 1 1 calc R . . . .
C305 C 0.73674(16) 0.68531(15) 0.96218(10) 0.0343(4) Uani 1 1 d . . . . .
C306 C 0.63632(16) 0.63518(15) 0.94331(10) 0.0335(4) Uani 1 1 d . . . . .
C307 C 0.56154(16) 0.68385(14) 0.96731(11) 0.0348(4) Uani 1 1 d . . . . .
C308 C 0.57144(19) 0.70049(16) 1.03226(11) 0.0423(5) Uani 1 1 d . . . . .
H308 H 0.625809 0.683182 1.060201 0.051 Uiso 1 1 calc R . . . .
C309 C 0.5013(2) 0.74249(17) 1.05574(12) 0.0468(6) Uani 1 1 d . . . . .
H309 H 0.509320 0.753599 1.099220 0.056 Uiso 1 1 calc R . . . .
C310 C 0.4195(2) 0.76790(17) 1.01478(13) 0.0471(6) Uani 1 1 d . . . . .
H310 H 0.371425 0.794208 1.030384 0.056 Uiso 1 1 calc R . . . .
C311 C 0.40960(17) 0.75400(16) 0.95041(12) 0.0424(5) Uani 1 1 d . . . . .
H311 H 0.355578 0.772182 0.922775 0.051 Uiso 1 1 calc R . . . .
C312 C 0.48052(16) 0.71285(15) 0.92730(11) 0.0352(4) Uani 1 1 d . . . . .
C314 C 0.53825(17) 0.75377(16) 0.84364(11) 0.0385(5) Uani 1 1 d D . . . .
C402 C 0.60185(16) 0.54209(15) 0.90502(10) 0.0338(4) Uani 1 1 d . . . . .
C403 C 0.49717(16) 0.49232(15) 0.88388(10) 0.0350(4) Uani 1 1 d . . . . .
H403 H 0.442752 0.514502 0.894235 0.042 Uiso 1 1 calc R . . . .
C404 C 0.49388(16) 0.40783(15) 0.84638(10) 0.0342(4) Uani 1 1 d . . . . .
H404 H 0.436417 0.360556 0.825605 0.041 Uiso 1 1 calc R . . . .
C405 C 0.59677(15) 0.40398(15) 0.84430(10) 0.0330(4) Uani 1 1 d . . . . .
C406 C 0.62480(15) 0.32629(14) 0.81070(10) 0.0322(4) Uani 1 1 d . . . . .
C407 C 0.54520(16) 0.23857(15) 0.77705(10) 0.0332(4) Uani 1 1 d . . . . .
C408 C 0.55480(17) 0.15869(15) 0.80153(11) 0.0364(4) Uani 1 1 d . . . . .
H408 H 0.610308 0.161537 0.837349 0.044 Uiso 1 1 calc R . . . .
C409 C 0.48411(19) 0.07564(16) 0.77398(12) 0.0423(5) Uani 1 1 d . . . . .
H409 H 0.491765 0.023499 0.791277 0.051 Uiso 1 1 calc R . . . .
C410 C 0.40205(19) 0.07080(16) 0.72057(12) 0.0451(5) Uani 1 1 d . . . . .
H410 H 0.354011 0.015163 0.701963 0.054 Uiso 1 1 calc R . . . .
C411 C 0.39058(18) 0.14797(16) 0.69443(12) 0.0422(5) Uani 1 1 d . . . . .
H411 H 0.335536 0.143950 0.658089 0.051 Uiso 1 1 calc R . . . .
C412 C 0.46214(16) 0.23214(15) 0.72290(10) 0.0350(4) Uani 1 1 d . . . . .
C414 C 0.36024(17) 0.33379(16) 0.66788(10) 0.0369(4) Uani 1 1 d . . . . .
C501 C 0.3161(2) 0.9960(3) 0.87439(15) 0.0675(8) Uani 1 1 d . . . . .
H50A H 0.307221 0.986229 0.829492 0.101 Uiso 1 1 calc GR . . . .
H50B H 0.303961 1.057630 0.890405 0.101 Uiso 1 1 calc GR . . . .
H50C H 0.268683 0.948998 0.880702 0.101 Uiso 1 1 calc GR . . . .
C502 C 0.4246(2) 0.98836(19) 0.91011(12) 0.0502(6) Uani 1 1 d . . . . .
H50D H 0.472099 1.034318 0.902052 0.060 Uiso 1 1 calc R . . . .
H50E H 0.436424 0.926080 0.893469 0.060 Uiso 1 1 calc R . . . .
C503 C 0.44630(18) 1.00464(17) 0.98213(12) 0.0436(5) Uani 1 1 d . . . . .
H50F H 0.435619 1.067350 0.998834 0.052 Uiso 1 1 calc R . . . .
H50G H 0.397917 0.959440 0.990101 0.052 Uiso 1 1 calc R . . . .
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'
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
C102 N101 C105 108.57(18) . . ?
C114 N113 C112 125.5(2) . . ?
C202 N201 C205 106.53(17) . . ?
C214 N213 C212 123.1(2) . . ?
C302 N301 C305 108.35(18) . . ?
C314 N313 C312 120.0(2) . . ?
C402 N401 C405 106.53(17) . . ?
C414 N413 C412 124.0(2) . . ?
F10 C10 C11 105.96(19) . . ?
F10 C10 C114 106.87(19) . . ?
F11 C10 F10 106.58(19) . . ?
F11 C10 C11 107.48(19) . . ?
F11 C10 C114 111.71(18) . . ?
C11 C10 C114 117.57(19) . . ?
F12 C11 F13 107.69(19) . . ?
F12 C11 C10 109.34(19) . . ?
F12 C11 C12 109.2(2) . . ?
F13 C11 C10 106.83(19) . . ?
F13 C11 C12 108.28(19) . . ?
C12 C11 C10 115.19(19) . . ?
F14 C12 F15 108.6(2) . . ?
F14 C12 C11 108.0(2) . . ?
F14 C12 C13 108.4(2) . . ?
F15 C12 C11 106.8(2) . . ?
F15 C12 C13 109.3(2) . . ?
C11 C12 C13 115.5(2) . . ?
F16 C13 C12 108.2(2) . . ?
F16 C13 C14 109.2(2) . . ?
F17 C13 F16 108.3(2) . . ?
F17 C13 C12 108.7(2) . . ?
F17 C13 C14 108.9(2) . . ?
C14 C13 C12 113.4(2) . . ?
F18 C14 C13 108.2(2) . . ?
F18 C14 C15 107.3(2) . . ?
F19 C14 F18 109.8(2) . . ?
F19 C14 C13 107.9(2) . . ?
F19 C14 C15 108.7(2) . . ?
C13 C14 C15 115.0(2) . . ?
F20 C15 C14 108.8(2) . . ?
F20 C15 C16 107.9(2) . . ?
F21 C15 F20 108.3(3) . . ?
F21 C15 C14 108.8(2) . . ?
F21 C15 C16 108.1(2) . . ?
C16 C15 C14 114.8(3) . . ?
F22 C16 F23 108.7(3) . . ?
F22 C16 F24 109.0(3) . . ?
F22 C16 C15 111.3(2) . . ?
F23 C16 C15 108.7(3) . . ?
F24 C16 F23 107.4(2) . . ?
F24 C16 C15 111.6(2) . . ?
F25 C20 F26 107.95(19) . . ?
F25 C20 C21 109.09(19) . . ?
F25 C20 C214 108.52(19) . . ?
F26 C20 C21 108.40(18) . . ?
F26 C20 C214 111.60(19) . . ?
C214 C20 C21 111.21(19) . . ?
F27 C21 C20 108.04(19) . . ?
F27 C21 C22 108.20(19) . . ?
F28 C21 F27 108.67(19) . . ?
F28 C21 C20 109.31(19) . . ?
F28 C21 C22 107.93(18) . . ?
C20 C21 C22 114.55(19) . . ?
F29 C22 F30 108.64(19) . . ?
F29 C22 C21 108.86(19) . . ?
F29 C22 C23 108.02(19) . . ?
F30 C22 C21 108.85(19) . . ?
F30 C22 C23 108.1(2) . . ?
C23 C22 C21 114.20(19) . . ?
F31 C23 F32 107.8(2) . . ?
F31 C23 C22 109.1(2) . . ?
F31 C23 C24 109.1(2) . . ?
F32 C23 C22 108.1(2) . . ?
F32 C23 C24 108.9(2) . . ?
C22 C23 C24 113.8(2) . . ?
F33 C24 F34 109.5(2) . . ?
F33 C24 C23 109.0(2) . . ?
F33 C24 C25 107.7(3) . . ?
F33 C24 C25A 108.7(6) . . ?
F34 C24 C23 107.9(2) . . ?
F34 C24 C25 110.7(4) . . ?
F34 C24 C25A 101.1(8) . . ?
C23 C24 C25 112.0(4) . . ?
C25A C24 C23 120.1(7) . . ?
F35 C25 C24 111.4(4) . . ?
F35 C25 C26 109.0(6) . . ?
F36 C25 F35 107.0(7) . . ?
F36 C25 C24 108.3(6) . . ?
F36 C25 C26 107.5(5) . . ?
C26 C25 C24 113.4(7) . . ?
F35A C25A C24 103.8(10) . . ?
F35A C25A C26A 107.8(13) . . ?
F36A C25A F35A 110.4(14) . . ?
F36A C25A C24 108.1(13) . . ?
F36A C25A C26A 107.9(13) . . ?
C24 C25A C26A 118.6(11) . . ?
F37 C26 F38 109.8(8) . . ?
F37 C26 F39 109.4(7) . . ?
F37 C26 C25 111.0(6) . . ?
F38 C26 C25 110.0(7) . . ?
F39 C26 F38 106.4(6) . . ?
F39 C26 C25 110.0(7) . . ?
F37A C26A F39A 107.8(14) . . ?
F37A C26A C25A 109.3(13) . . ?
F38A C26A F37A 108.1(17) . . ?
F38A C26A F39A 108.8(13) . . ?
F38A C26A C25A 112.3(13) . . ?
F39A C26A C25A 110.4(14) . . ?
F40 C30 C31 109.0(5) . . ?
F40 C30 C314 112.1(5) . . ?
F41 C30 F40 108.8(5) . . ?
F41 C30 C31 107.2(5) . . ?
F41 C30 C314 106.5(5) . . ?
C314 C30 C31 113.0(4) . . ?
F40A C30A C31 106.4(8) . . ?
F40A C30A C314 106.9(8) . . ?
F41A C30A F40A 108.6(9) . . ?
F41A C30A C31 110.4(8) . . ?
F41A C30A C314 110.9(8) . . ?
C31 C30A C314 113.4(8) . . ?
F42 C31 F43 108.11(18) . . ?
F42 C31 C30 114.0(4) . . ?
F42 C31 C30A 100.7(7) . . ?
F42 C31 C32 108.26(18) . . ?
F43 C31 C30 103.1(4) . . ?
F43 C31 C30A 115.0(6) . . ?
F43 C31 C32 109.57(19) . . ?
C32 C31 C30 113.6(3) . . ?
C32 C31 C30A 114.6(5) . . ?
F44 C32 F45 109.27(19) . . ?
F44 C32 C31 109.00(18) . . ?
F44 C32 C33 107.3(2) . . ?
F44 C32 C33A 108.2(7) . . ?
F45 C32 C31 107.97(19) . . ?
F45 C32 C33 108.8(3) . . ?
F45 C32 C33A 100.8(6) . . ?
C31 C32 C33 114.4(2) . . ?
C33A C32 C31 120.9(7) . . ?
F46 C33 F47 107.2(4) . . ?
F46 C33 C32 110.3(3) . . ?
F46 C33 C34 109.1(3) . . ?
F47 C33 C32 108.6(3) . . ?
F47 C33 C34 108.7(3) . . ?
C34 C33 C32 112.7(4) . . ?
F46A C33A F47A 104.7(13) . . ?
F46A C33A C32 106.9(11) . . ?
F46A C33A C34A 111.4(13) . . ?
F47A C33A C32 104.6(11) . . ?
F47A C33A C34A 110.5(12) . . ?
C32 C33A C34A 117.7(14) . . ?
F48 C34 F49 109.0(4) . . ?
F48 C34 C33 110.5(4) . . ?
F48 C34 C35 107.3(5) . . ?
F49 C34 C33 107.9(4) . . ?
F49 C34 C35 108.1(4) . . ?
C33 C34 C35 113.9(4) . . ?
F48A C34A C33A 106.3(12) . . ?
F48A C34A C35A 110.3(13) . . ?
F49A C34A F48A 107.6(13) . . ?
F49A C34A C33A 107.5(15) . . ?
F49A C34A C35A 111.2(15) . . ?
C35A C34A C33A 113.6(15) . . ?
F50 C35 F51 108.4(4) . . ?
F50 C35 C34 109.0(5) . . ?
F50 C35 C36 107.8(5) . . ?
F51 C35 C34 109.3(5) . . ?
F51 C35 C36 106.4(5) . . ?
C36 C35 C34 115.7(4) . . ?
F50A C35A F51A 104.7(16) . . ?
F50A C35A C34A 109.9(15) . . ?
F50A C35A C36A 105.2(16) . . ?
F51A C35A C34A 111(2) . . ?
F51A C35A C36A 111.5(19) . . ?
C34A C35A C36A 113.9(15) . . ?
F52 C36 C35 109.5(5) . . ?
F53 C36 F52 109.9(5) . . ?
F53 C36 C35 112.2(4) . . ?
F54 C36 F52 108.3(6) . . ?
F54 C36 F53 108.7(4) . . ?
F54 C36 C35 108.1(5) . . ?
F52A C36A F53A 107.5(15) . . ?
F52A C36A F54A 116.1(17) . . ?
F52A C36A C35A 106.8(17) . . ?
F53A C36A C35A 109.7(16) . . ?
F54A C36A F53A 106.8(13) . . ?
F54A C36A C35A 109.8(11) . . ?
F55 C40 C41 109.2(3) . . ?
F55 C40 C41A 103.6(8) . . ?
F55 C40 C414 111.42(18) . . ?
F56 C40 F55 107.97(18) . . ?
F56 C40 C41 108.9(2) . . ?
F56 C40 C41A 110.8(8) . . ?
F56 C40 C414 108.91(18) . . ?
C41A C40 C414 114.0(9) . . ?
C414 C40 C41 110.3(2) . . ?
F57 C41 C40 108.0(3) . . ?
F57 C41 C42 107.1(4) . . ?
F58 C41 F57 109.3(4) . . ?
F58 C41 C40 107.6(4) . . ?
F58 C41 C42 110.2(4) . . ?
C40 C41 C42 114.5(4) . . ?
F57A C41A F58A 101.3(15) . . ?
F57A C41A C40 106.6(15) . . ?
F57A C41A C42A 109.9(15) . . ?
F58A C41A C40 103.8(14) . . ?
F58A C41A C42A 108.6(16) . . ?
C42A C41A C40 124.0(16) . . ?
F59 C42 C41 106.8(4) . . ?
F59 C42 C43 108.3(4) . . ?
F60 C42 F59 109.6(5) . . ?
F60 C42 C41 109.1(4) . . ?
F60 C42 C43 109.9(4) . . ?
C43 C42 C41 113.1(4) . . ?
F59A C42A C41A 109.6(15) . . ?
F59A C42A C43A 106.5(14) . . ?
F60A C42A F59A 102.5(14) . . ?
F60A C42A C41A 107.8(15) . . ?
F60A C42A C43A 108.5(14) . . ?
C41A C42A C43A 120.5(15) . . ?
F61 C43 C42 107.1(4) . . ?
F61 C43 C44 107.5(3) . . ?
F62 C43 F61 108.2(4) . . ?
F62 C43 C42 110.0(5) . . ?
F62 C43 C44 109.6(5) . . ?
C44 C43 C42 114.2(4) . . ?
F61A C43A C42A 109.2(17) . . ?
F61A C43A C44A 107.1(16) . . ?
F62A C43A F61A 104.6(16) . . ?
F62A C43A C42A 109.4(11) . . ?
F62A C43A C44A 107.9(11) . . ?
C42A C43A C44A 117.9(13) . . ?
F63 C44 C43 108.0(4) . . ?
F63 C44 C45 108.0(3) . . ?
F64 C44 F63 108.2(4) . . ?
F64 C44 C43 110.4(4) . . ?
F64 C44 C45 108.5(4) . . ?
C45 C44 C43 113.7(3) . . ?
F63A C44A C43A 105.5(13) . . ?
F63A C44A C45A 109.2(13) . . ?
F64A C44A F63A 105.0(14) . . ?
F64A C44A C43A 111.3(11) . . ?
F64A C44A C45A 109.0(11) . . ?
C45A C44A C43A 116.2(12) . . ?
F65 C45 C44 108.9(3) . . ?
F65 C45 C46 105.9(4) . . ?
F66 C45 F65 109.2(3) . . ?
F66 C45 C44 109.3(4) . . ?
F66 C45 C46 107.3(4) . . ?
C46 C45 C44 116.0(4) . . ?
F65A C45A F66A 107.2(10) . . ?
F65A C45A C44A 108.2(12) . . ?
F65A C45A C46A 106.4(13) . . ?
F66A C45A C44A 110.6(9) . . ?
F66A C45A C46A 105.7(10) . . ?
C46A C45A C44A 118.1(11) . . ?
F67 C46 C45 111.5(4) . . ?
F68 C46 F67 106.4(6) . . ?
F68 C46 C45 111.7(5) . . ?
F69 C46 F67 108.7(5) . . ?
F69 C46 F68 109.7(5) . . ?
F69 C46 C45 108.9(5) . . ?
F67A C46A F68A 102.1(18) . . ?
F67A C46A C45A 109.6(16) . . ?
F68A C46A C45A 113.6(13) . . ?
F69A C46A F67A 110.7(17) . . ?
F69A C46A F68A 108.7(15) . . ?
F69A C46A C45A 111.7(13) . . ?
N101 C102 C103 108.19(18) . . ?
N101 C102 C406 125.96(19) . . ?
C406 C102 C103 125.8(2) . . ?
C104 C103 C102 107.6(2) . . ?
C103 C104 C105 107.81(19) . . ?
N101 C105 C104 107.84(18) . . ?
N101 C105 C106 125.46(19) . . ?
C106 C105 C104 126.66(19) . . ?
C105 C106 C107 117.04(19) . . ?
C105 C106 C202 125.48(19) . . ?
C202 C106 C107 117.37(18) . . ?
C108 C107 C106 121.24(19) . . ?
C108 C107 C112 118.21(19) . . ?
C112 C107 C106 120.52(19) . . ?
C107 C108 C109 120.8(2) . . ?
C110 C109 C108 119.9(2) . . ?
C111 C110 C109 120.4(2) . . ?
C112 C111 C110 119.7(2) . . ?
C107 C112 N113 118.20(19) . . ?
C111 C112 N113 120.8(2) . . ?
C111 C112 C107 120.9(2) . . ?
O115 C114 N113 127.4(2) . . ?
O115 C114 C10 119.2(2) . . ?
N113 C114 C10 113.33(19) . . ?
N201 C202 C106 125.03(19) . . ?
N201 C202 C203 109.98(19) . . ?
C106 C202 C203 124.66(19) . . ?
C204 C203 C202 106.9(2) . . ?
C203 C204 C205 106.9(2) . . ?
N201 C205 C204 109.61(18) . . ?
N201 C205 C206 125.20(19) . . ?
C206 C205 C204 125.1(2) . . ?
C205 C206 C207 117.98(19) . . ?
C302 C206 C205 125.2(2) . . ?
C302 C206 C207 116.79(19) . . ?
C208 C207 C206 121.23(19) . . ?
C208 C207 C212 117.9(2) . . ?
C212 C207 C206 120.89(19) . . ?
C209 C208 C207 121.1(2) . . ?
C210 C209 C208 120.2(2) . . ?
C211 C210 C209 119.7(2) . . ?
C210 C211 C212 119.8(2) . . ?
C207 C212 N213 119.19(19) . . ?
C211 C212 N213 119.5(2) . . ?
C211 C212 C207 121.3(2) . . ?
O215 C214 N213 126.4(2) . . ?
O215 C214 C20 117.8(2) . . ?
N213 C214 C20 115.7(2) . . ?
N301 C302 C206 126.1(2) . . ?
N301 C302 C303 108.34(19) . . ?
C206 C302 C303 125.4(2) . . ?
C304 C303 C302 107.0(2) . . ?
C303 C304 C305 108.03(19) . . ?
N301 C305 C304 108.22(19) . . ?
N301 C305 C306 126.07(19) . . ?
C306 C305 C304 125.69(19) . . ?
C305 C306 C307 117.13(18) . . ?
C305 C306 C402 124.87(19) . . ?
C402 C306 C307 117.99(18) . . ?
C308 C307 C306 119.4(2) . . ?
C312 C307 C306 122.78(19) . . ?
C312 C307 C308 117.8(2) . . ?
C309 C308 C307 120.9(2) . . ?
C310 C309 C308 120.3(2) . . ?
C309 C310 C311 119.7(2) . . ?
C310 C311 C312 119.8(2) . . ?
C307 C312 N313 119.04(19) . . ?
C311 C312 N313 119.5(2) . . ?
C311 C312 C307 121.5(2) . . ?
O315 C314 N313 126.5(2) . . ?
O315 C314 C30 123.6(4) . . ?
O315 C314 C30A 110.4(7) . . ?
N313 C314 C30 110.0(4) . . ?
N313 C314 C30A 122.6(7) . . ?
N401 C402 C306 125.46(19) . . ?
N401 C402 C403 110.13(18) . . ?
C306 C402 C403 124.36(19) . . ?
C404 C403 C402 106.67(19) . . ?
C403 C404 C405 107.33(19) . . ?
N401 C405 C404 109.33(18) . . ?
N401 C405 C406 126.15(19) . . ?
C406 C405 C404 124.5(2) . . ?
C102 C406 C407 115.94(18) . . ?
C405 C406 C102 125.4(2) . . ?
C405 C406 C407 118.43(18) . . ?
C408 C407 C406 118.16(19) . . ?
C412 C407 C406 123.83(19) . . ?
C412 C407 C408 118.0(2) . . ?
C409 C408 C407 121.8(2) . . ?
C410 C409 C408 119.3(2) . . ?
C409 C410 C411 120.6(2) . . ?
C410 C411 C412 119.8(2) . . ?
C407 C412 N413 120.34(19) . . ?
C407 C412 C411 120.5(2) . . ?
C411 C412 N413 119.1(2) . . ?
O415 C414 N413 126.3(2) . . ?
O415 C414 C40 118.0(2) . . ?
N413 C414 C40 115.74(19) . . ?
C501 C502 C503 113.1(2) . . ?
C503 C503 C502 113.4(2) 2_677 . ?
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
F10 C10 1.359(3) . ?
F11 C10 1.354(3) . ?
F12 C11 1.344(3) . ?
F13 C11 1.352(3) . ?
F14 C12 1.338(3) . ?
F15 C12 1.348(3) . ?
F16 C13 1.345(3) . ?
F17 C13 1.337(3) . ?
F18 C14 1.347(3) . ?
F19 C14 1.334(3) . ?
F20 C15 1.345(3) . ?
F21 C15 1.338(3) . ?
F22 C16 1.309(4) . ?
F23 C16 1.338(4) . ?
F24 C16 1.331(4) . ?
F25 C20 1.345(3) . ?
F26 C20 1.353(3) . ?
F27 C21 1.346(3) . ?
F28 C21 1.342(3) . ?
F29 C22 1.333(3) . ?
F30 C22 1.341(3) . ?
F31 C23 1.339(3) . ?
F32 C23 1.345(3) . ?
F33 C24 1.325(3) . ?
F34 C24 1.345(3) . ?
F35 C25 1.341(7) . ?
F35A C25A 1.344(13) . ?
F36 C25 1.334(9) . ?
F36A C25A 1.329(14) . ?
F37 C26 1.309(9) . ?
F37A C26A 1.307(15) . ?
F38 C26 1.320(7) . ?
F38A C26A 1.301(14) . ?
F39 C26 1.313(8) . ?
F39A C26A 1.315(13) . ?
F40 C30 1.353(8) . ?
F40A C30A 1.362(12) . ?
F41 C30 1.346(8) . ?
F41A C30A 1.342(12) . ?
F42 C31 1.333(3) . ?
F43 C31 1.345(3) . ?
F44 C32 1.332(3) . ?
F45 C32 1.344(3) . ?
F46 C33 1.334(4) . ?
F46A C33A 1.355(16) . ?
F47 C33 1.358(6) . ?
F47A C33A 1.365(16) . ?
F48 C34 1.326(7) . ?
F48A C34A 1.336(15) . ?
F49 C34 1.344(5) . ?
F49A C34A 1.325(16) . ?
F50 C35 1.310(7) . ?
F50A C35A 1.362(13) . ?
F51 C35 1.330(6) . ?
F51A C35A 1.362(19) . ?
F52 C36 1.339(8) . ?
F52A C36A 1.292(19) . ?
F53 C36 1.325(5) . ?
F53A C36A 1.359(17) . ?
F54 C36 1.310(8) . ?
F54A C36A 1.320(13) . ?
F55 C40 1.357(3) . ?
F56 C40 1.337(3) . ?
F57 C41 1.347(6) . ?
F57A C41A 1.370(17) . ?
F58 C41 1.332(5) . ?
F58A C41A 1.388(16) . ?
F59 C42 1.342(7) . ?
F59A C42A 1.357(17) . ?
F60 C42 1.321(5) . ?
F60A C42A 1.351(16) . ?
F61 C43 1.349(5) . ?
F61A C43A 1.348(18) . ?
F62 C43 1.314(6) . ?
F62A C43A 1.328(13) . ?
F63 C44 1.350(6) . ?
F63A C44A 1.369(17) . ?
F64 C44 1.324(5) . ?
F64A C44A 1.336(13) . ?
F65 C45 1.345(4) . ?
F65A C45A 1.340(15) . ?
F66 C45 1.334(5) . ?
F66A C45A 1.343(13) . ?
F67 C46 1.324(8) . ?
F67A C46A 1.326(19) . ?
F68 C46 1.322(6) . ?
F68A C46A 1.330(17) . ?
F69 C46 1.316(6) . ?
F69A C46A 1.325(16) . ?
O115 C114 1.211(3) . ?
O215 C214 1.201(3) . ?
O315 C314 1.203(3) . ?
O415 C414 1.210(3) . ?
N101 C102 1.365(3) . ?
N101 C105 1.376(3) . ?
N113 C112 1.427(3) . ?
N113 C114 1.342(3) . ?
N201 C202 1.367(3) . ?
N201 C205 1.370(3) . ?
N213 C212 1.428(3) . ?
N213 C214 1.346(3) . ?
N301 C302 1.368(3) . ?
N301 C305 1.369(3) . ?
N313 C312 1.432(3) . ?
N313 C314 1.341(3) . ?
N401 C402 1.366(3) . ?
N401 C405 1.368(3) . ?
N413 C412 1.421(3) . ?
N413 C414 1.351(3) . ?
C10 C11 1.544(3) . ?
C10 C114 1.561(3) . ?
C11 C12 1.542(4) . ?
C12 C13 1.553(3) . ?
C13 C14 1.547(4) . ?
C14 C15 1.552(4) . ?
C15 C16 1.532(4) . ?
C20 C21 1.543(3) . ?
C20 C214 1.540(3) . ?
C21 C22 1.551(3) . ?
C22 C23 1.551(3) . ?
C23 C24 1.552(4) . ?
C24 C25 1.557(6) . ?
C24 C25A 1.520(13) . ?
C25 C26 1.536(9) . ?
C25A C26A 1.533(14) . ?
C30 C31 1.558(7) . ?
C30 C314 1.556(7) . ?
C30A C31 1.553(12) . ?
C30A C314 1.555(12) . ?
C31 C32 1.553(3) . ?
C32 C33 1.558(4) . ?
C32 C33A 1.530(16) . ?
C33 C34 1.553(6) . ?
C33A C34A 1.537(16) . ?
C34 C35 1.564(8) . ?
C34A C35A 1.49(3) . ?
C35 C36 1.552(8) . ?
C35A C36A 1.58(3) . ?
C40 C41 1.554(4) . ?
C40 C41A 1.538(17) . ?
C40 C414 1.542(3) . ?
C41 C42 1.570(7) . ?
C41A C42A 1.40(3) . ?
C42 C43 1.552(5) . ?
C42A C43A 1.530(16) . ?
C43 C44 1.547(5) . ?
C43A C44A 1.550(14) . ?
C44 C45 1.544(5) . ?
C44A C45A 1.527(14) . ?
C45 C46 1.540(6) . ?
C45A C46A 1.525(15) . ?
C102 C103 1.433(3) . ?
C102 C406 1.410(3) . ?
C103 C104 1.356(3) . ?
C104 C105 1.430(3) . ?
C105 C106 1.401(3) . ?
C106 C107 1.501(3) . ?
C106 C202 1.406(3) . ?
C107 C108 1.390(3) . ?
C107 C112 1.410(3) . ?
C108 C109 1.390(3) . ?
C109 C110 1.384(3) . ?
C110 C111 1.384(3) . ?
C111 C112 1.381(3) . ?
C202 C203 1.447(3) . ?
C203 C204 1.351(3) . ?
C204 C205 1.452(3) . ?
C205 C206 1.401(3) . ?
C206 C207 1.502(3) . ?
C206 C302 1.399(3) . ?
C207 C208 1.389(3) . ?
C207 C212 1.399(3) . ?
C208 C209 1.389(3) . ?
C209 C210 1.384(3) . ?
C210 C211 1.383(3) . ?
C211 C212 1.387(3) . ?
C302 C303 1.438(3) . ?
C303 C304 1.356(3) . ?
C304 C305 1.428(3) . ?
C305 C306 1.402(3) . ?
C306 C307 1.495(3) . ?
C306 C402 1.408(3) . ?
C307 C308 1.395(3) . ?
C307 C312 1.392(3) . ?
C308 C309 1.388(3) . ?
C309 C310 1.382(4) . ?
C310 C311 1.385(4) . ?
C311 C312 1.387(3) . ?
C402 C403 1.447(3) . ?
C403 C404 1.343(3) . ?
C404 C405 1.454(3) . ?
C405 C406 1.401(3) . ?
C406 C407 1.502(3) . ?
C407 C408 1.398(3) . ?
C407 C412 1.393(3) . ?
C408 C409 1.381(3) . ?
C409 C410 1.379(4) . ?
C410 C411 1.383(4) . ?
C411 C412 1.400(3) . ?
C501 C502 1.519(4) . ?
C502 C503 1.523(4) . ?
C503 C503 1.514(5) 2_677 ?
