#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/02/7050217.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_7050217
loop_
_publ_author_name
'Katharina Reichenbächer'
'Heike I. Süss'
'Helen Stoeckli-Evans'
'Silvia Bracco'
'Piero Sozzani'
'Edwin Weber'
'Jürg Hulliger'
_publ_section_title
;
 Modification of channel structures by fluorination
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              393
_journal_page_last               397
_journal_paper_doi               10.1039/b311028a
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C21 Br3 F12 N3 O3'
_chemical_formula_weight         809.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.114(12)
_cell_angle_beta                 84.699(12)
_cell_angle_gamma                88.033(11)
_cell_formula_units_Z            4
_cell_length_a                   6.2648(6)
_cell_length_b                   17.8465(17)
_cell_length_c                   20.782(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      1.97
_cell_volume                     2307.3(4)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18124
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.377
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                5835
_reflns_number_total             8348
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b311028a.txt
_cod_data_source_block           kr-z1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7050217
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.04214(10) 0.78960(3) 0.30027(3) 0.03483(16) Uani 1 1 d . . .
Br2 Br 0.20857(10) 0.48382(3) 0.08838(3) 0.03423(15) Uani 1 1 d . . .
Br3 Br 1.49634(11) 0.81633(3) -0.31488(3) 0.03630(16) Uani 1 1 d . . .
F1 F 0.6455(6) 0.93097(18) 0.21274(15) 0.0348(8) Uani 1 1 d . . .
F2 F 0.3837(6) 0.8645(2) 0.30885(14) 0.0380(8) Uani 1 1 d . . .
F3 F -0.0785(6) 0.80240(19) 0.15486(15) 0.0362(8) Uani 1 1 d . . .
F4 F 0.1826(6) 0.86759(19) 0.05960(14) 0.0348(8) Uani 1 1 d . . .
F5 F 0.8860(6) 0.64180(17) 0.09625(15) 0.0343(8) Uani 1 1 d . . .
F6 F 0.6292(6) 0.52770(18) 0.13782(15) 0.0362(8) Uani 1 1 d . . .
F7 F 0.1531(6) 0.60724(19) -0.01806(16) 0.0385(8) Uani 1 1 d . . .
F8 F 0.4126(6) 0.72213(18) -0.05894(16) 0.0402(9) Uani 1 1 d . . .
F9 F 0.8303(6) 0.96251(18) -0.21578(16) 0.0350(8) Uani 1 1 d . . .
F10 F 1.0586(6) 0.89665(18) -0.31320(14) 0.0362(8) Uani 1 1 d . . .
F11 F 1.6005(5) 0.82840(19) -0.17474(16) 0.0367(8) Uani 1 1 d . . .
F12 F 1.3673(6) 0.89152(18) -0.07714(14) 0.0327(8) Uani 1 1 d . . .
O1 O 0.5468(6) 0.94149(19) 0.08912(17) 0.0277(9) Uani 1 1 d . . .
O2 O 0.8039(6) 0.73116(19) -0.01284(18) 0.0286(9) Uani 1 1 d . . .
O3 O 0.9754(6) 0.96381(19) -0.09547(17) 0.0273(9) Uani 1 1 d . . .
N1 N 0.7600(8) 0.9539(2) -0.0030(2) 0.0240(10) Uani 1 1 d . . .
N2 N 0.6534(7) 0.8322(2) 0.04053(19) 0.0225(10) Uani 1 1 d . . .
N3 N 0.8941(7) 0.8446(2) -0.0547(2) 0.0223(10) Uani 1 1 d . . .
C1 C 0.6564(9) 0.9068(3) 0.0392(2) 0.0218(11) Uani 1 1 d . . .
C2 C 0.7783(9) 0.8063(3) -0.0082(2) 0.0216(11) Uani 1 1 d . . .
C3 C 0.8744(9) 0.9180(3) -0.0497(2) 0.0204(11) Uani 1 1 d . . .
C4 C 0.4199(9) 0.9002(3) 0.1352(2) 0.0253(12) Uani 1 1 d . . .
C5 C 0.4669(9) 0.8986(3) 0.1988(2) 0.0230(11) Uani 1 1 d . . .
C6 C 0.3307(10) 0.8651(3) 0.2470(3) 0.0291(13) Uani 1 1 d . . .
C7 C 0.1458(9) 0.8336(3) 0.2345(2) 0.0256(12) Uani 1 1 d . . .
C8 C 0.1000(9) 0.8335(3) 0.1702(3) 0.0281(13) Uani 1 1 d . . .
C9 C 0.2325(10) 0.8663(3) 0.1216(2) 0.0278(12) Uani 1 1 d . . .
C10 C 0.6533(9) 0.6823(3) 0.0170(2) 0.0252(12) Uani 1 1 d . . .
C11 C 0.7050(10) 0.6334(3) 0.0680(3) 0.0265(12) Uani 1 1 d . . .
C12 C 0.5730(10) 0.5745(3) 0.0893(3) 0.0289(13) Uani 1 1 d . . .
C13 C 0.3860(10) 0.5649(3) 0.0610(2) 0.0285(13) Uani 1 1 d . . .
C14 C 0.3301(10) 0.6158(3) 0.0115(3) 0.0269(12) Uani 1 1 d . . .
C15 C 0.4652(10) 0.6746(3) -0.0100(2) 0.0260(12) Uani 1 1 d . . .
C16 C 1.0966(9) 0.9283(3) -0.1450(2) 0.0230(12) Uani 1 1 d . . .
C17 C 1.0208(9) 0.9296(3) -0.2052(2) 0.0229(11) Uani 1 1 d . . .
C18 C 1.1411(10) 0.8967(3) -0.2560(2) 0.0267(12) Uani 1 1 d . . .
C19 C 1.3387(9) 0.8630(3) -0.2467(2) 0.0254(12) Uani 1 1 d . . .
C20 C 1.4110(9) 0.8618(3) -0.1853(3) 0.0278(13) Uani 1 1 d . . .
C21 C 1.2908(9) 0.8947(3) -0.1356(2) 0.0252(12) Uani 1 1 d . . .
Br21 Br -0.55616(10) 0.31895(3) 0.77411(3) 0.03615(16) Uani 1 1 d . . .
Br22 Br -0.29070(11) -0.00850(3) 0.59350(3) 0.03771(16) Uani 1 1 d . . .
Br23 Br 0.99624(10) 0.29068(3) 0.16100(3) 0.03439(15) Uani 1 1 d . . .
F21 F 0.1471(5) 0.44758(18) 0.68443(15) 0.0335(8) Uani 1 1 d . . .
F22 F -0.1344(6) 0.3972(2) 0.78108(14) 0.0381(8) Uani 1 1 d . . .
F23 F -0.5735(6) 0.31609(19) 0.62821(16) 0.0373(8) Uani 1 1 d . . .
F24 F -0.2929(6) 0.36757(19) 0.53155(14) 0.0329(8) Uani 1 1 d . . .
F25 F -0.0943(6) 0.20624(19) 0.41850(15) 0.0418(9) Uani 1 1 d . . .
F26 F -0.3508(6) 0.0962(2) 0.47304(17) 0.0431(9) Uani 1 1 d . . .
F27 F 0.1323(6) 0.04469(19) 0.63397(16) 0.0406(9) Uani 1 1 d . . .
F28 F 0.3857(6) 0.15413(18) 0.57765(15) 0.0353(8) Uani 1 1 d . . .
F29 F 0.3471(6) 0.44445(18) 0.26186(16) 0.0368(8) Uani 1 1 d . . .
F30 F 0.5606(6) 0.37077(18) 0.16507(15) 0.0374(8) Uani 1 1 d . . .
F31 F 1.1219(6) 0.30968(19) 0.29756(16) 0.0375(8) Uani 1 1 d . . .
F32 F 0.9080(6) 0.38216(19) 0.39399(15) 0.0387(8) Uani 1 1 d . . .
O21 O 0.0734(6) 0.44364(19) 0.55941(16) 0.0260(9) Uani 1 1 d . . .
O22 O 0.2962(7) 0.2260(2) 0.46124(17) 0.0300(9) Uani 1 1 d . . .
O23 O 0.5155(7) 0.4531(2) 0.37854(18) 0.0305(9) Uani 1 1 d . . .
N21 N 0.2942(7) 0.4488(2) 0.4695(2) 0.0222(9) Uani 1 1 d . . .
N22 N 0.1657(7) 0.3305(2) 0.5144(2) 0.0235(10) Uani 1 1 d . . .
N23 N 0.4101(7) 0.3364(2) 0.4197(2) 0.0234(10) Uani 1 1 d . . .
C22 C 0.1815(9) 0.4044(3) 0.5125(2) 0.0236(11) Uani 1 1 d . . .
C23 C 0.2872(9) 0.3009(3) 0.4663(2) 0.0234(11) Uani 1 1 d . . .
C24 C 0.4023(9) 0.4104(3) 0.4239(2) 0.0222(11) Uani 1 1 d . . .
C25 C -0.0654(9) 0.4077(3) 0.6063(2) 0.0228(11) Uani 1 1 d . . .
C26 C -0.2508(9) 0.3745(3) 0.5932(2) 0.0256(12) Uani 1 1 d . . .
C27 C -0.3964(9) 0.3488(3) 0.6428(3) 0.0264(12) Uani 1 1 d . . .
C28 C -0.3600(10) 0.3568(3) 0.7069(3) 0.0296(13) Uani 1 1 d . . .
C29 C -0.1759(10) 0.3904(3) 0.7199(2) 0.0267(12) Uani 1 1 d . . .
C30 C -0.0309(10) 0.4150(3) 0.6705(3) 0.0263(12) Uani 1 1 d . . .
C31 C 0.1474(10) 0.1810(3) 0.4970(3) 0.0265(13) Uani 1 1 d . . .
C32 C -0.0419(10) 0.1662(3) 0.4729(2) 0.0297(13) Uani 1 1 d . . .
C33 C -0.1711(10) 0.1107(3) 0.5007(3) 0.0284(13) Uani 1 1 d . . .
C34 C -0.1156(10) 0.0685(3) 0.5550(3) 0.0289(13) Uani 1 1 d . . .
C35 C 0.0732(10) 0.0836(3) 0.5807(2) 0.0266(12) Uani 1 1 d . . .
C36 C 0.2046(9) 0.1397(3) 0.5521(2) 0.0256(12) Uani 1 1 d . . .
C37 C 0.6250(9) 0.4139(3) 0.3294(2) 0.0256(12) Uani 1 1 d . . .
C38 C 0.8235(9) 0.3807(3) 0.3367(2) 0.0245(12) Uani 1 1 d . . .
C39 C 0.9338(9) 0.3433(3) 0.2875(3) 0.0277(12) Uani 1 1 d . . .
C40 C 0.8466(9) 0.3407(3) 0.2289(3) 0.0260(12) Uani 1 1 d . . .
C41 C 0.6512(9) 0.3742(3) 0.2210(2) 0.0249(12) Uani 1 1 d . . .
C42 C 0.5378(9) 0.4116(3) 0.2705(3) 0.0279(12) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
C1 O1 C4 119.9(4) . . ?
C2 O2 C10 121.0(4) . . ?
C3 O3 C16 115.5(4) . . ?
C1 N1 C3 111.8(4) . . ?
C2 N2 C1 111.0(4) . . ?
C2 N3 C3 112.7(4) . . ?
N1 C1 N2 129.0(5) . . ?
N1 C1 O1 113.1(4) . . ?
N2 C1 O1 117.9(4) . . ?
N3 C2 N2 128.5(5) . . ?
N3 C2 O2 112.2(4) . . ?
N2 C2 O2 119.3(5) . . ?
N3 C3 O3 119.0(4) . . ?
N3 C3 N1 127.0(5) . . ?
O3 C3 N1 113.9(4) . . ?
O1 C4 C5 118.6(5) . . ?
O1 C4 C9 122.9(5) . . ?
C5 C4 C9 118.2(5) . . ?
F1 C5 C6 120.7(5) . . ?
F1 C5 C4 119.0(5) . . ?
C6 C5 C4 120.2(5) . . ?
F2 C6 C7 119.7(5) . . ?
F2 C6 C5 118.2(5) . . ?
C7 C6 C5 122.1(5) . . ?
C6 C7 C8 118.0(5) . . ?
C6 C7 Br1 122.1(4) . . ?
C8 C7 Br1 120.0(4) . . ?
F3 C8 C9 118.3(5) . . ?
F3 C8 C7 120.7(5) . . ?
C9 C8 C7 121.0(6) . . ?
F4 C9 C8 120.3(5) . . ?
F4 C9 C4 119.2(5) . . ?
C8 C9 C4 120.5(5) . . ?
C15 C10 C11 119.5(5) . . ?
C15 C10 O2 119.6(5) . . ?
C11 C10 O2 120.1(5) . . ?
F5 C11 C10 120.1(5) . . ?
F5 C11 C12 119.6(5) . . ?
C10 C11 C12 120.3(6) . . ?
F6 C12 C13 120.7(5) . . ?
F6 C12 C11 118.7(5) . . ?
C13 C12 C11 120.6(5) . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 Br2 120.9(4) . . ?
C14 C13 Br2 120.0(5) . . ?
F7 C14 C13 120.7(5) . . ?
F7 C14 C15 119.3(5) . . ?
C13 C14 C15 119.9(6) . . ?
F8 C15 C10 120.0(5) . . ?
F8 C15 C14 119.4(5) . . ?
C10 C15 C14 120.6(5) . . ?
C21 C16 C17 119.6(5) . . ?
C21 C16 O3 121.4(5) . . ?
C17 C16 O3 119.0(5) . . ?
F9 C17 C16 120.7(5) . . ?
F9 C17 C18 119.0(5) . . ?
C16 C17 C18 120.3(5) . . ?
F10 C18 C19 121.1(5) . . ?
F10 C18 C17 118.6(5) . . ?
C19 C18 C17 120.3(5) . . ?
C18 C19 C20 118.3(5) . . ?
C18 C19 Br3 120.0(4) . . ?
C20 C19 Br3 121.6(4) . . ?
F11 C20 C21 119.7(5) . . ?
F11 C20 C19 119.6(5) . . ?
C21 C20 C19 120.8(6) . . ?
F12 C21 C16 120.9(5) . . ?
F12 C21 C20 118.4(5) . . ?
C16 C21 C20 120.7(5) . . ?
C22 O21 C25 120.3(4) . . ?
C23 O22 C31 120.2(4) . . ?
C24 O23 C37 114.9(4) . . ?
C22 N21 C24 112.0(4) . . ?
C22 N22 C23 111.7(4) . . ?
C23 N23 C24 112.7(4) . . ?
N22 C22 N21 128.6(4) . . ?
N22 C22 O21 119.6(5) . . ?
N21 C22 O21 111.8(4) . . ?
N23 C23 N22 127.8(5) . . ?
N23 C23 O22 111.9(4) . . ?
N22 C23 O22 120.2(5) . . ?
N23 C24 N21 127.2(5) . . ?
N23 C24 O23 118.6(4) . . ?
N21 C24 O23 114.1(4) . . ?
C26 C25 O21 123.7(5) . . ?
C26 C25 C30 118.3(5) . . ?
O21 C25 C30 117.4(5) . . ?
F24 C26 C27 119.1(5) . . ?
F24 C26 C25 120.3(5) . . ?
C27 C26 C25 120.7(5) . . ?
F23 C27 C26 119.0(5) . . ?
F23 C27 C28 120.6(5) . . ?
C26 C27 C28 120.4(6) . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 Br21 121.1(4) . . ?
C27 C28 Br21 120.0(5) . . ?
F22 C29 C30 119.5(5) . . ?
F22 C29 C28 120.2(5) . . ?
C30 C29 C28 120.3(5) . . ?
F21 C30 C29 119.2(5) . . ?
F21 C30 C25 119.4(5) . . ?
C29 C30 C25 121.4(5) . . ?
C32 C31 O22 120.5(5) . . ?
C32 C31 C36 118.8(5) . . ?
O22 C31 C36 119.7(5) . . ?
F25 C32 C33 120.3(6) . . ?
F25 C32 C31 118.2(5) . . ?
C33 C32 C31 121.5(5) . . ?
F26 C33 C32 118.9(5) . . ?
F26 C33 C34 120.6(5) . . ?
C32 C33 C34 120.5(6) . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 Br22 121.0(5) . . ?
C35 C34 Br22 120.2(4) . . ?
F27 C35 C34 120.9(5) . . ?
F27 C35 C36 118.6(5) . . ?
C34 C35 C36 120.5(5) . . ?
F28 C36 C35 120.0(5) . . ?
F28 C36 C31 120.1(5) . . ?
C35 C36 C31 119.9(5) . . ?
C38 C37 C42 119.1(5) . . ?
C38 C37 O23 121.3(5) . . ?
C42 C37 O23 119.5(5) . . ?
F32 C38 C37 119.3(4) . . ?
F32 C38 C39 119.3(5) . . ?
C37 C38 C39 121.3(5) . . ?
F31 C39 C38 119.1(5) . . ?
F31 C39 C40 121.3(5) . . ?
C38 C39 C40 119.6(5) . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 Br23 120.4(4) . . ?
C39 C40 Br23 120.1(4) . . ?
F30 C41 C40 120.6(5) . . ?
F30 C41 C42 118.0(5) . . ?
C40 C41 C42 121.4(5) . . ?
F29 C42 C37 120.3(5) . . ?
F29 C42 C41 120.6(5) . . ?
C37 C42 C41 119.1(5) . . ?
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
Br1 C7 1.869(5) . ?
Br2 C13 1.880(5) . ?
Br3 C19 1.876(5) . ?
F1 C5 1.341(6) . ?
F2 C6 1.357(6) . ?
F3 C8 1.339(7) . ?
F4 C9 1.352(6) . ?
F5 C11 1.342(7) . ?
F6 C12 1.331(6) . ?
F7 C14 1.334(7) . ?
F8 C15 1.337(6) . ?
F9 C17 1.342(6) . ?
F10 C18 1.339(6) . ?
F11 C20 1.340(7) . ?
F12 C21 1.343(6) . ?
O1 C1 1.362(6) . ?
O1 C4 1.377(6) . ?
O2 C2 1.355(6) . ?
O2 C10 1.382(6) . ?
O3 C3 1.338(6) . ?
O3 C16 1.396(6) . ?
N1 C1 1.315(7) . ?
N1 C3 1.339(6) . ?
N2 C2 1.321(6) . ?
N2 C1 1.332(7) . ?
N3 C2 1.318(7) . ?
N3 C3 1.322(6) . ?
C4 C5 1.378(8) . ?
C4 C9 1.399(8) . ?
C5 C6 1.373(8) . ?
C6 C7 1.358(8) . ?
C7 C8 1.392(8) . ?
C8 C9 1.360(8) . ?
C10 C15 1.366(8) . ?
C10 C11 1.381(8) . ?
C11 C12 1.383(8) . ?
C12 C13 1.379(9) . ?
C13 C14 1.388(8) . ?
C14 C15 1.394(8) . ?
C16 C21 1.362(8) . ?
C16 C17 1.376(8) . ?
C17 C18 1.392(7) . ?
C18 C19 1.381(8) . ?
C19 C20 1.391(8) . ?
C20 C21 1.376(7) . ?
Br21 C28 1.879(6) . ?
Br22 C34 1.877(6) . ?
Br23 C40 1.881(5) . ?
F21 C30 1.339(7) . ?
F22 C29 1.336(6) . ?
F23 C27 1.339(7) . ?
F24 C26 1.347(6) . ?
F25 C32 1.356(6) . ?
F26 C33 1.350(7) . ?
F27 C35 1.340(6) . ?
F28 C36 1.336(7) . ?
F29 C42 1.334(7) . ?
F30 C41 1.347(6) . ?
F31 C39 1.332(7) . ?
F32 C38 1.350(6) . ?
O21 C22 1.356(6) . ?
O21 C25 1.384(6) . ?
O22 C23 1.347(6) . ?
O22 C31 1.382(6) . ?
O23 C24 1.337(6) . ?
O23 C37 1.392(6) . ?
N21 C22 1.323(7) . ?
N21 C24 1.328(6) . ?
N22 C22 1.323(7) . ?
N22 C23 1.326(6) . ?
N23 C23 1.321(7) . ?
N23 C24 1.328(6) . ?
C25 C26 1.378(8) . ?
C25 C30 1.385(8) . ?
C26 C27 1.376(8) . ?
C27 C28 1.389(8) . ?
C28 C29 1.375(8) . ?
C29 C30 1.366(8) . ?
C31 C32 1.370(9) . ?
C31 C36 1.388(8) . ?
C32 C33 1.365(8) . ?
C33 C34 1.379(8) . ?
C34 C35 1.384(8) . ?
C35 C36 1.385(8) . ?
C37 C38 1.376(8) . ?
C37 C42 1.388(8) . ?
C38 C39 1.377(7) . ?
C39 C40 1.383(8) . ?
C40 C41 1.362(8) . ?
C41 C42 1.390(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
C3 N1 C1 N2 0.1(8) . . . . ?
C3 N1 C1 O1 177.0(5) . . . . ?
C2 N2 C1 N1 1.2(8) . . . . ?
C2 N2 C1 O1 -175.5(5) . . . . ?
C4 O1 C1 N1 176.1(5) . . . . ?
C4 O1 C1 N2 -6.6(7) . . . . ?
C3 N3 C2 N2 -0.8(8) . . . . ?
C3 N3 C2 O2 -178.4(4) . . . . ?
C1 N2 C2 N3 -0.8(8) . . . . ?
C1 N2 C2 O2 176.6(5) . . . . ?
C10 O2 C2 N3 -159.6(5) . . . . ?
C10 O2 C2 N2 22.6(8) . . . . ?
C2 N3 C3 O3 -176.8(5) . . . . ?
C2 N3 C3 N1 2.5(8) . . . . ?
C16 O3 C3 N3 -0.6(7) . . . . ?
C16 O3 C3 N1 179.9(5) . . . . ?
C1 N1 C3 N3 -2.2(8) . . . . ?
C1 N1 C3 O3 177.2(5) . . . . ?
C1 O1 C4 C5 119.6(5) . . . . ?
C1 O1 C4 C9 -67.2(7) . . . . ?
O1 C4 C5 F1 -6.3(7) . . . . ?
C9 C4 C5 F1 -179.8(4) . . . . ?
O1 C4 C5 C6 172.7(5) . . . . ?
C9 C4 C5 C6 -0.8(8) . . . . ?
F1 C5 C6 F2 -1.2(8) . . . . ?
C4 C5 C6 F2 179.7(5) . . . . ?
F1 C5 C6 C7 178.2(5) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
F2 C6 C7 C8 -178.2(5) . . . . ?
C5 C6 C7 C8 2.3(8) . . . . ?
F2 C6 C7 Br1 0.6(7) . . . . ?
C5 C6 C7 Br1 -178.8(4) . . . . ?
C6 C7 C8 F3 179.2(5) . . . . ?
Br1 C7 C8 F3 0.3(7) . . . . ?
C6 C7 C8 C9 -2.3(8) . . . . ?
Br1 C7 C8 C9 178.9(4) . . . . ?
F3 C8 C9 F4 0.5(8) . . . . ?
C7 C8 C9 F4 -178.1(5) . . . . ?
F3 C8 C9 C4 179.3(5) . . . . ?
C7 C8 C9 C4 0.7(8) . . . . ?
O1 C4 C9 F4 6.4(8) . . . . ?
C5 C4 C9 F4 179.6(5) . . . . ?
O1 C4 C9 C8 -172.4(5) . . . . ?
C5 C4 C9 C8 0.8(8) . . . . ?
C2 O2 C10 C15 76.8(6) . . . . ?
C2 O2 C10 C11 -113.0(6) . . . . ?
C15 C10 C11 F5 -177.9(4) . . . . ?
O2 C10 C11 F5 11.9(7) . . . . ?
C15 C10 C11 C12 3.5(8) . . . . ?
O2 C10 C11 C12 -166.7(5) . . . . ?
F5 C11 C12 F6 0.4(7) . . . . ?
C10 C11 C12 F6 179.0(4) . . . . ?
F5 C11 C12 C13 179.8(4) . . . . ?
C10 C11 C12 C13 -1.6(8) . . . . ?
F6 C12 C13 C14 178.4(5) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
F6 C12 C13 Br2 -1.8(7) . . . . ?
C11 C12 C13 Br2 178.7(4) . . . . ?
C12 C13 C14 F7 178.3(5) . . . . ?
Br2 C13 C14 F7 -1.4(7) . . . . ?
C12 C13 C14 C15 1.6(8) . . . . ?
Br2 C13 C14 C15 -178.1(4) . . . . ?
C11 C10 C15 F8 179.3(4) . . . . ?
O2 C10 C15 F8 -10.4(7) . . . . ?
C11 C10 C15 C14 -2.9(8) . . . . ?
O2 C10 C15 C14 167.4(4) . . . . ?
F7 C14 C15 F8 1.5(7) . . . . ?
C13 C14 C15 F8 178.2(4) . . . . ?
F7 C14 C15 C10 -176.4(4) . . . . ?
C13 C14 C15 C10 0.3(8) . . . . ?
C3 O3 C16 C21 -75.9(6) . . . . ?
C3 O3 C16 C17 106.3(6) . . . . ?
C21 C16 C17 F9 -179.8(5) . . . . ?
O3 C16 C17 F9 -2.0(7) . . . . ?
C21 C16 C17 C18 0.3(8) . . . . ?
O3 C16 C17 C18 178.0(4) . . . . ?
F9 C17 C18 F10 -2.4(7) . . . . ?
C16 C17 C18 F10 177.6(5) . . . . ?
F9 C17 C18 C19 179.4(5) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
F10 C18 C19 C20 -177.0(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
F10 C18 C19 Br3 0.1(7) . . . . ?
C17 C18 C19 Br3 178.3(4) . . . . ?
C18 C19 C20 F11 178.9(5) . . . . ?
Br3 C19 C20 F11 1.9(7) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
Br3 C19 C20 C21 -178.4(4) . . . . ?
C17 C16 C21 F12 -178.9(5) . . . . ?
O3 C16 C21 F12 3.3(7) . . . . ?
C17 C16 C21 C20 -0.5(8) . . . . ?
O3 C16 C21 C20 -178.2(5) . . . . ?
F11 C20 C21 F12 -0.8(7) . . . . ?
C19 C20 C21 F12 179.5(5) . . . . ?
F11 C20 C21 C16 -179.3(5) . . . . ?
C19 C20 C21 C16 1.0(8) . . . . ?
C23 N22 C22 N21 1.9(8) . . . . ?
C23 N22 C22 O21 -177.8(5) . . . . ?
C24 N21 C22 N22 -0.4(9) . . . . ?
C24 N21 C22 O21 179.3(5) . . . . ?
C25 O21 C22 N22 -4.8(8) . . . . ?
C25 O21 C22 N21 175.5(5) . . . . ?
C24 N23 C23 N22 -0.7(9) . . . . ?
C24 N23 C23 O22 179.7(4) . . . . ?
C22 N22 C23 N23 -1.3(8) . . . . ?
C22 N22 C23 O22 178.3(5) . . . . ?
C31 O22 C23 N23 -166.7(5) . . . . ?
C31 O22 C23 N22 13.6(8) . . . . ?
C23 N23 C24 N21 2.5(8) . . . . ?
C23 N23 C24 O23 -178.4(5) . . . . ?
C22 N21 C24 N23 -2.1(8) . . . . ?
C22 N21 C24 O23 178.8(5) . . . . ?
C37 O23 C24 N23 2.5(7) . . . . ?
C37 O23 C24 N21 -178.3(5) . . . . ?
C22 O21 C25 C26 -64.9(7) . . . . ?
C22 O21 C25 C30 124.6(5) . . . . ?
O21 C25 C26 F24 8.3(7) . . . . ?
C30 C25 C26 F24 178.7(4) . . . . ?
O21 C25 C26 C27 -171.0(5) . . . . ?
C30 C25 C26 C27 -0.6(8) . . . . ?
F24 C26 C27 F23 1.5(7) . . . . ?
C25 C26 C27 F23 -179.2(5) . . . . ?
F24 C26 C27 C28 -178.4(5) . . . . ?
C25 C26 C27 C28 0.9(8) . . . . ?
F23 C27 C28 C29 179.7(5) . . . . ?
C26 C27 C28 C29 -0.3(8) . . . . ?
F23 C27 C28 Br21 1.8(7) . . . . ?
C26 C27 C28 Br21 -178.2(4) . . . . ?
C27 C28 C29 F22 -178.3(5) . . . . ?
Br21 C28 C29 F22 -0.5(7) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
Br21 C28 C29 C30 177.4(4) . . . . ?
F22 C29 C30 F21 -2.2(8) . . . . ?
C28 C29 C30 F21 179.9(5) . . . . ?
F22 C29 C30 C25 178.6(5) . . . . ?
C28 C29 C30 C25 0.7(8) . . . . ?
C26 C25 C30 F21 -179.4(4) . . . . ?
O21 C25 C30 F21 -8.4(7) . . . . ?
C26 C25 C30 C29 -0.2(8) . . . . ?
O21 C25 C30 C29 170.8(5) . . . . ?
C23 O22 C31 C32 89.1(6) . . . . ?
C23 O22 C31 C36 -102.5(6) . . . . ?
O22 C31 C32 F25 -10.6(7) . . . . ?
C36 C31 C32 F25 -179.1(5) . . . . ?
O22 C31 C32 C33 166.5(5) . . . . ?
C36 C31 C32 C33 -2.0(8) . . . . ?
F25 C32 C33 F26 0.1(8) . . . . ?
C31 C32 C33 F26 -176.9(5) . . . . ?
F25 C32 C33 C34 178.3(5) . . . . ?
C31 C32 C33 C34 1.2(8) . . . . ?
F26 C33 C34 C35 178.1(5) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
F26 C33 C34 Br22 -1.5(7) . . . . ?
C32 C33 C34 Br22 -179.6(4) . . . . ?
C33 C34 C35 F27 179.2(5) . . . . ?
Br22 C34 C35 F27 -1.2(7) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
Br22 C34 C35 C36 179.2(4) . . . . ?
F27 C35 C36 F28 0.0(7) . . . . ?
C34 C35 C36 F28 179.5(4) . . . . ?
F27 C35 C36 C31 -179.9(4) . . . . ?
C34 C35 C36 C31 -0.4(8) . . . . ?
C32 C31 C36 F28 -178.4(5) . . . . ?
O22 C31 C36 F28 13.0(7) . . . . ?
C32 C31 C36 C35 1.5(7) . . . . ?
O22 C31 C36 C35 -167.1(5) . . . . ?
C24 O23 C37 C38 -84.1(6) . . . . ?
C24 O23 C37 C42 99.4(6) . . . . ?
C42 C37 C38 F32 -179.4(5) . . . . ?
O23 C37 C38 F32 4.1(8) . . . . ?
C42 C37 C38 C39 -2.0(8) . . . . ?
O23 C37 C38 C39 -178.6(5) . . . . ?
F32 C38 C39 F31 -0.2(8) . . . . ?
C37 C38 C39 F31 -177.6(5) . . . . ?
F32 C38 C39 C40 179.1(5) . . . . ?
C37 C38 C39 C40 1.8(8) . . . . ?
F31 C39 C40 C41 178.4(5) . . . . ?
C38 C39 C40 C41 -0.9(8) . . . . ?
F31 C39 C40 Br23 -1.3(7) . . . . ?
C38 C39 C40 Br23 179.4(4) . . . . ?
C39 C40 C41 F30 -178.3(5) . . . . ?
Br23 C40 C41 F30 1.4(7) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
Br23 C40 C41 C42 -179.9(4) . . . . ?
C38 C37 C42 F29 -178.9(5) . . . . ?
O23 C37 C42 F29 -2.3(8) . . . . ?
C38 C37 C42 C41 1.5(8) . . . . ?
O23 C37 C42 C41 178.1(5) . . . . ?
F30 C41 C42 F29 -1.6(8) . . . . ?
C40 C41 C42 F29 179.6(5) . . . . ?
F30 C41 C42 C37 178.0(5) . . . . ?
C40 C41 C42 C37 -0.7(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 29338047
