#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:30:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178902 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/31/4113177.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_4113177
loop_
_publ_author_name
'Gereon Altenhoff'
'Richard Goddard'
'Christian W. Lehmann'
'Frank Glorius'
_publ_section_title
;
 Sterically Demanding, Bioxazoline-Derived N-Heterocyclic Carbene Ligands
 with Restricted Flexibility for Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15195
_journal_page_last               15201
_journal_paper_doi               10.1021/ja045349r
_journal_volume                  126
_journal_year                    2004
_chemical_compound_source        'dichloromethane / heptane'
_chemical_formula_moiety         'C29 H49 N2 O2 1+, C F3 O3 S 1-, C H2 Cl2'
_chemical_formula_sum            'C31 H51 Cl2 F3 N2 O5 S'
_chemical_formula_weight         691.70
_chemical_name_common            IBiox12.HOTf
_chemical_name_systematic
; 
 4,7-di(spiro-cyclododecane)-6,9-dioxa-1,3-diazatricyclo[6.3.0.0^3,7^]-
 unadeca-7-ene-2-ium trifluoromethanesulfonate dichloromethane solvate 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6777(4)
_cell_length_b                   25.7698(7)
_cell_length_c                   9.1906(2)
_cell_measurement_reflns_used    41411
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.91
_cell_volume                     3476.27(15)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            51282
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         4.74
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+1.7875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                1890
_reflns_number_total             3038
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja045349rsi20040802_024122.cif
_cod_data_source_block           IBiox12.HOTf
_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               4113177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, -y, z-1/2'
'x, -y-1/2, z'
'x-1/2, -y-1/2, -z-1/2'
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
C1 C 0.5438(3) 0.7500 0.0355(4) 0.0581(10) Uani 1 2 d S . .
H1 H 0.4963 0.7500 0.1025 0.070 Uiso 1 2 calc SR A 1
C2A C 0.6700(16) 0.7235(10) -0.0904(16) 0.070(4) Uani 0.50 1 d P . .
C2B C 0.6759(14) 0.7249(9) -0.0494(15) 0.061(4) Uani 0.50 1 d P . .
C3A C 0.6413(5) 0.6451(3) -0.1615(7) 0.085(2) Uani 0.50 1 d P . 1
H3A1 H 0.6659 0.6102 -0.1571 0.102 Uiso 0.50 1 calc PR . 1
H3A2 H 0.6134 0.6501 -0.2561 0.102 Uiso 0.50 1 calc PR . 1
C3B C 0.7051(4) 0.6446(3) 0.0212(7) 0.0749(18) Uani 0.50 1 d P B 2
H3B1 H 0.7351 0.6477 0.1148 0.090 Uiso 0.50 1 calc PR B 2
H3B2 H 0.7186 0.6106 -0.0187 0.090 Uiso 0.50 1 calc PR B 2
C4A C 0.5709(7) 0.6534(4) -0.0402(13) 0.066(2) Uani 0.50 1 d P . 1
C4B C 0.6000(6) 0.6516(4) 0.0389(13) 0.057(2) Uani 0.50 1 d P B 2
C5A C 0.4735(12) 0.6443(9) -0.0894(19) 0.056(4) Uani 0.50 1 d P . 1
H5A1 H 0.4590 0.6687 -0.1665 0.067 Uiso 0.50 1 calc PR . 1
H5A2 H 0.4327 0.6512 -0.0087 0.067 Uiso 0.50 1 calc PR . 1
C5B C 0.5466(8) 0.6242(4) -0.0825(9) 0.083(3) Uani 0.50 1 d P B 2
H5B1 H 0.5523 0.5870 -0.0687 0.100 Uiso 0.50 1 calc PR B 2
H5B2 H 0.5747 0.6327 -0.1750 0.100 Uiso 0.50 1 calc PR B 2
C6A C 0.4568(6) 0.5885(3) -0.1452(8) 0.0790(19) Uani 0.50 1 d P . 1
H6A1 H 0.4841 0.5850 -0.2408 0.095 Uiso 0.50 1 calc PR . 1
H6A2 H 0.4875 0.5644 -0.0807 0.095 Uiso 0.50 1 calc PR . 1
C6B C 0.4437(15) 0.6380(11) -0.091(3) 0.095(7) Uani 0.50 1 d P B 2
H6B1 H 0.4203 0.6430 0.0062 0.114 Uiso 0.50 1 calc PR B 2
H6B2 H 0.4368 0.6705 -0.1435 0.114 Uiso 0.50 1 calc PR B 2
C7A C 0.3586(9) 0.5734(5) -0.1551(15) 0.076(3) Uani 0.50 1 d P . 1
H7A1 H 0.3276 0.5994 -0.2133 0.092 Uiso 0.50 1 calc PR . 1
H7A2 H 0.3551 0.5409 -0.2079 0.092 Uiso 0.50 1 calc PR . 1
C7B C 0.3885(11) 0.5976(6) -0.1653(19) 0.127(6) Uani 0.50 1 d P B 2
H7B1 H 0.4188 0.5865 -0.2538 0.153 Uiso 0.50 1 calc PR B 2
H7B2 H 0.3293 0.6115 -0.1912 0.153 Uiso 0.50 1 calc PR B 2
C8A C 0.3071(10) 0.5672(4) -0.0169(11) 0.078(3) Uani 0.50 1 d P . 1
H8A1 H 0.2427 0.5642 -0.0389 0.094 Uiso 0.50 1 calc PR . 1
H8A2 H 0.3155 0.5980 0.0423 0.094 Uiso 0.50 1 calc PR . 1
C8B C 0.3764(9) 0.5493(6) -0.057(2) 0.147(6) Uani 0.50 1 d P B 2
H8B1 H 0.3515 0.5203 -0.1116 0.176 Uiso 0.50 1 calc PR B 2
H8B2 H 0.4361 0.5390 -0.0220 0.176 Uiso 0.50 1 calc PR B 2
C9A C 0.3377(8) 0.5184(4) 0.0728(13) 0.098(3) Uani 0.50 1 d P . 1
H9A1 H 0.3074 0.4881 0.0326 0.118 Uiso 0.50 1 calc PR . 1
H9A2 H 0.4027 0.5136 0.0588 0.118 Uiso 0.50 1 calc PR . 1
C9B C 0.3156(9) 0.5597(9) 0.072(2) 0.146(7) Uani 0.50 1 d P B 2
H9B1 H 0.2531 0.5579 0.0386 0.175 Uiso 0.50 1 calc PR B 2
H9B2 H 0.3263 0.5953 0.1026 0.175 Uiso 0.50 1 calc PR B 2
C10A C 0.321(2) 0.5198(11) 0.215(5) 0.26(2) Uani 0.50 1 d P . 1
H10A H 0.3281 0.4849 0.2531 0.308 Uiso 0.50 1 calc PR . 1
H10B H 0.2583 0.5300 0.2290 0.308 Uiso 0.50 1 calc PR . 1
C10B C 0.3245(17) 0.5209(6) 0.2247(15) 0.116(8) Uani 0.50 1 d P B 2
H10C H 0.2854 0.5347 0.3005 0.139 Uiso 0.50 1 calc PR B 2
H10D H 0.3031 0.4863 0.2010 0.139 Uiso 0.50 1 calc PR B 2
C11A C 0.3892(7) 0.5606(5) 0.3134(12) 0.082(2) Uani 0.50 1 d P . 1
H11A H 0.3847 0.5943 0.2668 0.098 Uiso 0.50 1 calc PR . 1
H11B H 0.3602 0.5642 0.4077 0.098 Uiso 0.50 1 calc PR . 1
C11B C 0.4063(10) 0.5179(6) 0.273(3) 0.162(5) Uani 0.50 1 d P B 2
H11C H 0.4446 0.5063 0.1938 0.194 Uiso 0.50 1 calc PR B 2
H11D H 0.4072 0.4906 0.3463 0.194 Uiso 0.50 1 calc PR B 2
C12A C 0.4599(15) 0.5547(6) 0.335(3) 0.199(11) Uani 0.50 1 d P . 1
H12A H 0.4802 0.5321 0.2568 0.239 Uiso 0.50 1 calc PR . 1
H12B H 0.4610 0.5336 0.4221 0.239 Uiso 0.50 1 calc PR . 1
C12B C 0.461(5) 0.5746(10) 0.353(4) 0.45(4) Uani 0.50 1 d P B 2
H12C H 0.4507 0.6058 0.2966 0.544 Uiso 0.50 1 calc PR B 2
H12D H 0.4426 0.5803 0.4534 0.544 Uiso 0.50 1 calc PR B 2
C13A C 0.5444(8) 0.5961(4) 0.3567(13) 0.101(4) Uani 0.50 1 d P . 1
H13A H 0.5396 0.6118 0.4525 0.121 Uiso 0.50 1 calc PR . 1
H13B H 0.6016 0.5775 0.3524 0.121 Uiso 0.50 1 calc PR . 1
C13B C 0.5228(15) 0.5621(11) 0.345(2) 0.194(15) Uani 0.50 1 d P B 2
H13C H 0.5197 0.5250 0.3286 0.233 Uiso 0.50 1 calc PR B 2
H13D H 0.5512 0.5669 0.4398 0.233 Uiso 0.50 1 calc PR B 2
C14A C 0.5452(12) 0.6422(9) 0.234(2) 0.069(3) Uani 0.50 1 d P . 1
H14A H 0.4830 0.6499 0.2055 0.083 Uiso 0.50 1 calc PR . 1
H14B H 0.5711 0.6734 0.2761 0.083 Uiso 0.50 1 calc PR . 1
C14B C 0.5840(6) 0.5834(3) 0.2382(11) 0.106(3) Uani 0.50 1 d P B 2
H14C H 0.5793 0.5622 0.1512 0.127 Uiso 0.50 1 calc PR B 2
H14D H 0.6456 0.5796 0.2747 0.127 Uiso 0.50 1 calc PR B 2
C15A C 0.5991(6) 0.6274(4) 0.1007(14) 0.069(2) Uani 0.50 1 d P . 1
H15A H 0.5945 0.5901 0.0877 0.083 Uiso 0.50 1 calc PR . 1
H15B H 0.6627 0.6354 0.1186 0.083 Uiso 0.50 1 calc PR . 1
C15B C 0.5708(12) 0.6392(9) 0.194(2) 0.075(4) Uani 0.50 1 d P B 2
H15C H 0.6052 0.6611 0.2605 0.091 Uiso 0.50 1 calc PR B 2
H15D H 0.5069 0.6480 0.2054 0.091 Uiso 0.50 1 calc PR B 2
C16 C 0.2501(4) 0.7500 -0.0277(6) 0.0924(17) Uani 1 2 d S . .
C17 C -0.0241(5) 0.7500 0.0425(7) 0.146(3) Uani 1 2 d S . .
ClA Cl -0.0401(7) 0.6850(3) -0.0277(10) 0.150(3) Uani 0.33 1 d P . .
ClB Cl -0.0813(6) 0.7059(5) -0.0388(11) 0.185(4) Uani 0.33 1 d P . .
ClC Cl -0.0104(3) 0.7080(3) -0.1109(5) 0.1481(17) Uani 0.33 1 d P . .
F1A F 0.2175(8) 0.6975(4) -0.0529(13) 0.117(3) Uani 0.50 1 d P . .
F1B F 0.1879(7) 0.7215(5) -0.0669(12) 0.119(3) Uani 0.50 1 d P . .
F2 F 0.3213(2) 0.7500 -0.1148(3) 0.1048(10) Uani 1 2 d S . .
N1A N 0.5836(11) 0.7136(6) -0.0208(17) 0.054(3) Uani 0.50 1 d P . 1
N1B N 0.6001(12) 0.7050(7) 0.0124(18) 0.061(4) Uani 0.50 1 d P B 2
O1A O 0.7126(6) 0.6827(4) -0.1389(8) 0.088(3) Uani 0.50 1 d P . 1
O1B O 0.7372(6) 0.6853(4) -0.0778(8) 0.082(2) Uani 0.50 1 d P B 2
O2A O 0.3200(11) 0.6953(5) 0.1757(19) 0.122(6) Uani 0.50 1 d P . .
O2B O 0.3467(8) 0.7134(5) 0.1774(15) 0.092(3) Uani 0.50 1 d P . .
O3 O 0.1972(2) 0.7500 0.2344(4) 0.1010(11) Uani 1 2 d S . .
S1 S 0.28205(9) 0.7500 0.16225(11) 0.0705(4) Uani 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N1A C1 N1A 100.5(15) 7_575 . y
N1A C1 N1B 106.4(4) 7_575 . y
N1A C1 N1B 17.0(11) . . y
N1A C1 N1B 17.0(11) 7_575 7_575 y
N1A C1 N1B 106.4(4) . 7_575 y
N1B C1 N1B 107.3(16) . 7_575 y
O1A C2A C2A 143.9(10) . 7_575 y
O1A C2A C2B 147(3) . 7_575 y
C2A C2A C2B 16.3(11) 7_575 7_575 y
O1A C2A O1B 28.5(7) . . y
C2A C2A O1B 134.7(9) 7_575 . y
C2B C2A O1B 128(2) 7_575 . y
O1A C2A N1A 115.5(17) . . y
C2A C2A N1A 100.2(12) 7_575 . y
C2B C2A N1A 96(2) 7_575 . y
O1B C2A N1A 117.3(16) . . y
O1A C2A N1B 106.9(18) . . y
C2A C2A N1B 108.9(13) 7_575 . y
C2B C2A N1B 100(2) 7_575 . y
O1B C2A N1B 102.1(15) . . y
N1A C2A N1B 17.7(8) . . y
C2B C2B N1B 112.4(12) 7_575 . y
C2B C2B C2A 16.3(11) 7_575 7_575 y
N1B C2B C2A 115(2) . 7_575 y
C2B C2B O1B 137.4(10) 7_575 . y
N1B C2B O1B 109.5(18) . . y
C2A C2B O1B 134(2) 7_575 . y
C2B C2B N1A 101.9(12) 7_575 . y
N1B C2B N1A 18.6(8) . . y
C2A C2B N1A 101(2) 7_575 . y
O1B C2B N1A 120.5(19) . . y
C2B C2B O1A 138.0(9) 7_575 . y
N1B C2B O1A 104.7(17) . . y
C2A C2B O1A 125.7(18) 7_575 . y
O1B C2B O1A 27.0(5) . . y
N1A C2B O1A 107.6(17) . . y
O1A C3A C4A 106.9(7) . . y
O1B C3B C4B 107.4(6) . . y
C15A C4A C5A 116.4(9) . . y
C15A C4A C3A 112.1(8) . . y
C5A C4A C3A 113.3(11) . . y
C15A C4A N1A 107.9(10) . . y
C5A C4A N1A 107.2(12) . . y
C3A C4A N1A 98.0(8) . . y
N1B C4B C15B 111.7(13) . . y
N1B C4B C5B 109.1(11) . . y
C15B C4B C5B 116.2(11) . . y
N1B C4B C3B 95.4(10) . . y
C15B C4B C3B 110.5(10) . . y
C5B C4B C3B 112.0(8) . . y
C4A C5A C6A 113.0(15) . . y
C4B C5B C6B 115.5(11) . . y
C7A C6A C5A 114.5(10) . . y
C7B C6B C5B 113(2) . . y
C8A C7A C6A 117.8(10) . . y
C6B C7B C8B 108.8(15) . . y
C7A C8A C9A 112.9(13) . . y
C9B C8B C7B 114.5(16) . . y
C10A C9A C8A 116.3(17) . . y
C8B C9B C10B 119.4(17) . . y
C9A C10A C11A 115.6(15) . . y
C11B C10B C9B 112.9(19) . . y
C12A C11A C10A 125.2(16) . . y
C10B C11B C12B 120(3) . . y
C11A C12A C13A 131.4(15) . . y
C13B C12B C11B 97(4) . . y
C14A C13A C12A 113.0(11) . . y
C12B C13B C14B 121(3) . . y
C15A C14A C13A 112.4(15) . . y
C13B C14B C15B 117.8(11) . . y
C14A C15A C4A 116.1(13) . . y
C14B C15B C4B 114.5(11) . . y
F1B C16 F1B 73.6(10) . 7_575 y
F1B C16 F2 114.3(6) . . y
F1B C16 F2 114.4(6) 7_575 . y
F1B C16 F1A 31.8(5) . . y
F1B C16 F1A 105.4(9) 7_575 . y
F2 C16 F1A 99.5(5) . . y
F1B C16 F1A 105.4(9) . 7_575 y
F1B C16 F1A 31.8(5) 7_575 7_575 y
F2 C16 F1A 99.5(5) . 7_575 y
F1A C16 F1A 137.1(10) . 7_575 y
F1B C16 S1 118.5(6) . . y
F1B C16 S1 118.5(6) 7_575 . y
F2 C16 S1 112.4(4) . . y
F1A C16 S1 103.8(5) . . y
F1A C16 S1 103.8(5) 7_575 . y
ClB C17 ClB 90.6(8) 7_575 . y
ClB C17 ClC 42.3(4) 7_575 7_575 y
ClB C17 ClC 96.9(5) . 7_575 y
ClB C17 ClC 96.9(5) 7_575 . y
ClB C17 ClC 42.3(4) . . y
ClC C17 ClC 74.4(6) 7_575 . y
ClB C17 ClA 115.0(6) 7_575 . y
ClB C17 ClA 26.8(4) . . y
ClC C17 ClA 107.1(5) 7_575 . y
ClC C17 ClA 34.3(3) . . y
ClB C17 ClA 26.8(4) 7_575 7_575 y
ClB C17 ClA 115.0(6) . 7_575 y
ClC C17 ClA 34.3(3) 7_575 7_575 y
ClC C17 ClA 107.1(5) . 7_575 y
ClA C17 ClA 135.5(6) . 7_575 y
ClB ClA ClC 81.0(12) . . y
ClB ClA C17 61.9(11) . . y
ClC ClA C17 71.7(6) . . y
ClA ClB ClC 58.2(10) . . y
ClA ClB C17 91.3(11) . . y
ClC ClB C17 77.1(7) . . y
ClA ClB ClB 131.4(13) . 7_575 y
ClC ClB ClB 87.5(7) . 7_575 y
C17 ClB ClB 44.7(4) . 7_575 y
ClA ClC ClB 40.8(7) . . y
ClA ClC C17 74.0(7) . . y
ClB ClC C17 60.6(5) . . y
ClA ClC ClC 124.0(8) . 7_575 y
ClB ClC ClC 92.5(7) . 7_575 y
C17 ClC ClC 52.8(3) . 7_575 y
F1B F1A C16 57.6(17) . . y
F1A F1B C16 90.6(18) . . y
F1A F1B F1B 144(2) . 7_575 y
C16 F1B F1B 53.2(5) . 7_575 y
C1 N1A C2B 112.4(15) . . y
C1 N1A C2A 118.2(14) . . y
C2B N1A C2A 15.6(11) . . y
C1 N1A C4A 138.6(14) . . y
C2B N1A C4A 107.2(15) . . y
C2A N1A C4A 103.2(15) . . y
C1 N1A N1A 39.8(8) . 7_575 y
C2B N1A N1A 78.1(12) . 7_575 y
C2A N1A N1A 79.8(12) . 7_575 y
C4A N1A N1A 170.6(6) . 7_575 y
C2B N1B C4B 116.7(16) . . y
C2B N1B C1 103.1(15) . . y
C4B N1B C1 140.1(15) . . y
C2B N1B C2A 15.0(12) . . y
C4B N1B C2A 115.6(18) . . y
C1 N1B C2A 103.4(15) . . y
C2A O1A C3A 104.2(12) . . y
C2A O1A C2B 14.6(13) . . y
C3A O1A C2B 108.3(11) . . y
C2B O1B C2A 16.1(11) . . y
C2B O1B C3B 101.6(10) . . y
C2A O1B C3B 109.2(10) . . y
O2B O2A S1 62(2) . . y
O2A O2B S1 95(3) . . y
O2B S1 O2B 89.1(11) 7_575 . y
O2B S1 O3 125.0(6) 7_575 . y
O2B S1 O3 125.0(6) . . y
O2B S1 O2A 23.5(10) 7_575 7_575 y
O2B S1 O2A 112.5(6) . 7_575 y
O3 S1 O2A 106.6(6) . 7_575 y
O2B S1 O2A 112.5(6) 7_575 . y
O2B S1 O2A 23.5(10) . . y
O3 S1 O2A 106.6(6) . . y
O2A S1 O2A 135.9(11) 7_575 . y
O2B S1 C16 106.4(6) 7_575 . y
O2B S1 C16 106.4(6) . . y
O3 S1 C16 103.0(2) . . y
O2A S1 C16 100.0(7) 7_575 . y
O2A S1 C16 100.0(7) . . y
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
C1 N1A 1.219(19) 7_575 y
C1 N1A 1.219(19) . y
C1 N1B 1.441(18) . y
C1 N1B 1.441(19) 7_575 y
C2A O1A 1.30(3) . y
C2A C2A 1.36(5) 7_575 y
C2A C2B 1.383(13) 7_575 y
C2A O1B 1.40(3) . y
C2A N1A 1.44(3) . y
C2A N1B 1.48(3) . y
C2B C2B 1.29(5) 7_575 y
C2B N1B 1.35(3) . y
C2B C2A 1.383(13) 7_575 y
C2B O1B 1.39(3) . y
C2B N1A 1.41(3) . y
C2B O1A 1.47(2) . y
C3A O1A 1.440(11) . y
C3A C4A 1.535(10) . y
C3B O1B 1.467(12) . y
C3B C4B 1.562(10) . y
C4A C15A 1.514(12) . y
C4A C5A 1.52(2) . y
C4A N1A 1.57(2) . y
C4B N1B 1.40(2) . y
C4B C15B 1.525(18) . y
C4B C5B 1.536(11) . y
C5A C6A 1.55(3) . y
C5B C6B 1.55(2) . y
C6A C7A 1.495(15) . y
C6B C7B 1.48(3) . y
C7A C8A 1.487(18) . y
C7B C8B 1.60(2) . y
C8A C9A 1.569(17) . y
C8B C9B 1.51(2) . y
C9A C10A 1.33(4) . y
C9B C10B 1.73(3) . y
C10A C11A 1.71(4) . y
C10B C11B 1.284(19) . y
C11A C12A 1.066(18) . y
C11B C12B 1.82(4) . y
C12A C13A 1.648(19) . y
C12B C13B 0.97(7) . y
C13A C14A 1.64(3) . y
C13B C14B 1.44(2) . y
C14A C15A 1.507(14) . y
C14B C15B 1.51(2) . y
C16 F1B 1.227(13) . y
C16 F1B 1.227(13) 7_575 y
C16 F2 1.316(6) . y
C16 F1A 1.453(13) . y
C16 F1A 1.453(13) 7_575 y
C16 S1 1.807(6) . y
C17 ClB 1.598(11) 7_575 y
C17 ClB 1.598(11) . y
C17 ClC 1.788(7) 7_575 y
C17 ClC 1.789(7) . y
C17 ClA 1.811(10) . y
C17 ClA 1.811(10) 7_575 y
ClA ClB 0.817(13) . y
ClA ClC 1.062(8) . y
ClB ClC 1.235(11) . y
ClB ClB 2.27(2) 7_575 y
ClC ClC 2.163(15) 7_575 y
F1A F1B 0.767(13) . y
F1B F1B 1.47(3) 7_575 y
N1A N1A 1.87(3) 7_575 y
O2A O2B 0.61(2) . y
O2A S1 1.520(13) . y
O2B S1 1.345(11) . y
O3 S1 1.410(3) . y
S1 O2B 1.345(11) 7_575 y
S1 O2A 1.520(13) 7_575 y
