#------------------------------------------------------------------------------
#$Date: 2017-06-28 06:23:49 +0300 (Wed, 28 Jun 2017) $
#$Revision: 198191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/34/7043478.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_7043478
loop_
_publ_author_name
'Zare, Davood'
'Doistau, Benjamin'
'Nozary, Homayoun'
'Besnard, Céline'
'Guénée, Laure'
'Suffren, Yan'
'Pelé, Anne-Laure'
'Hauser, Andreas'
'Piguet, Claude'
_publ_section_title
;
 CrIII as an alternative to RuII in metallo-supramolecular chemistry
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01747B
_journal_year                    2017
_chemical_formula_moiety         'C23 H23 N5, 2(C F3 O3 S)'
_chemical_formula_sum            'C25 H23 F6 N5 O6 S2'
_chemical_formula_weight         667.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-30 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.672(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8830(3)
_cell_length_b                   20.6312(4)
_cell_length_c                   17.6293(4)
_cell_measurement_reflns_used    8827
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      72.6980
_cell_measurement_theta_min      3.5750
_cell_volume                     5562.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep 3 (Farrugia, 1997)'
_computing_publication_material  SHELX_ACTA
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15572
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.557
_diffrn_reflns_theta_min         3.372
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       prism
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.2435
_exptl_crystal_size_mid          0.1255
_exptl_crystal_size_min          0.0956
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0710
_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)+(0.1013P)²+19.8354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4654
_reflns_number_total             5372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01747b2.cif
_cod_data_source_block           compound10
_cod_database_code               7043478
_shelx_shelxl_version_number     2014/7
_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'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_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
N1 N 0.82354(17) 0.52596(13) 0.74631(16) 0.0365(6) Uani 1 1 d . . . . .
H1 H 0.8248 0.5670 0.7330 0.044 Uiso 1 1 calc R U . . .
N2 N 0.77378(18) 0.42988(14) 0.76289(17) 0.0398(6) Uani 1 1 d . . . . .
N3 N 0.66497(16) 0.58020(13) 0.68373(15) 0.0329(6) Uani 1 1 d . . . . .
N4 N 0.67869(16) 0.70651(13) 0.64868(15) 0.0325(6) Uani 1 1 d . . . . .
H4 H 0.7284 0.6866 0.6701 0.039 Uiso 1 1 calc R U . . .
N5 N 0.53970(18) 0.72351(14) 0.59926(17) 0.0398(6) Uani 1 1 d . . . . .
C1 C 0.8957(2) 0.48933(16) 0.78347(19) 0.0375(7) Uani 1 1 d . . . . .
C2 C 0.9837(2) 0.50524(19) 0.8099(2) 0.0457(8) Uani 1 1 d . . . . .
H2 H 1.0047 0.5475 0.8039 0.055 Uiso 1 1 calc R U . . .
C3 C 1.0390(2) 0.4557(2) 0.8454(2) 0.0539(10) Uani 1 1 d . . . . .
H3 H 1.0998 0.4641 0.8647 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0075(3) 0.3935(2) 0.8538(3) 0.0571(10) Uani 1 1 d . . . . .
H4A H 1.0481 0.3607 0.8775 0.069 Uiso 1 1 calc R U . . .
C5 C 0.9206(3) 0.3782(2) 0.8291(2) 0.0537(9) Uani 1 1 d . . . . .
H5 H 0.8997 0.3361 0.8361 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8645(2) 0.42793(17) 0.7932(2) 0.0414(8) Uani 1 1 d . . . . .
C7 C 0.7517(2) 0.48951(16) 0.73372(18) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.6652(2) 0.51570(16) 0.69204(19) 0.0353(7) Uani 1 1 d . . . . .
C9 C 0.5923(2) 0.47748(18) 0.6604(2) 0.0468(8) Uani 1 1 d . . . . .
H9 H 0.5951 0.4316 0.6656 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5160(2) 0.50774(19) 0.6215(3) 0.0573(11) Uani 1 1 d . . . . .
H10 H 0.4645 0.4829 0.6005 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5139(2) 0.57431(18) 0.6127(2) 0.0478(9) Uani 1 1 d . . . . .
H11 H 0.4615 0.5959 0.5860 0.057 Uiso 1 1 calc R U . . .
C12 C 0.59050(19) 0.60873(16) 0.64369(18) 0.0335(7) Uani 1 1 d . . . . .
C13 C 0.60031(19) 0.67880(15) 0.63149(18) 0.0320(6) Uani 1 1 d . . . . .
C14 C 0.5820(2) 0.78224(16) 0.59699(19) 0.0358(7) Uani 1 1 d . . . . .
C15 C 0.5498(2) 0.84312(18) 0.5681(2) 0.0472(8) Uani 1 1 d . . . . .
H15 H 0.4890 0.8510 0.5472 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6109(3) 0.89085(18) 0.5715(2) 0.0481(9) Uani 1 1 d . . . . .
H16 H 0.5919 0.9328 0.5520 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7004(2) 0.87957(18) 0.6031(2) 0.0469(8) Uani 1 1 d . . . . .
H17 H 0.7404 0.9140 0.6042 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7324(2) 0.81989(17) 0.6327(2) 0.0426(8) Uani 1 1 d . . . . .
H18 H 0.7930 0.8125 0.6550 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6705(2) 0.77108(16) 0.62793(18) 0.0330(7) Uani 1 1 d . . . . .
C20 C 0.7169(3) 0.37429(19) 0.7673(2) 0.0502(9) Uani 1 1 d . . . . .
H20A H 0.6585 0.3905 0.7681 0.060 Uiso 1 1 calc R U . . .
H20B H 0.7418 0.3506 0.8172 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7069(3) 0.3283(2) 0.6994(3) 0.0592(11) Uani 1 1 d . . . . .
H21A H 0.6840 0.3517 0.6498 0.089 Uiso 1 1 calc R U . . .
H21B H 0.6662 0.2936 0.7035 0.089 Uiso 1 1 calc R U . . .
H21C H 0.7640 0.3095 0.7007 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4428(3) 0.7169(2) 0.5641(3) 0.0634(12) Uani 1 1 d . . . . .
H22A H 0.4210 0.7538 0.5283 0.076 Uiso 1 1 calc R U . . .
H22B H 0.4302 0.6764 0.5330 0.076 Uiso 1 1 calc R U . . .
C23 C 0.3995(4) 0.7157(3) 0.6252(3) 0.0819(15) Uani 1 1 d . . . . .
H23A H 0.3362 0.7120 0.6018 0.123 Uiso 1 1 calc R U . . .
H23B H 0.4122 0.7558 0.6560 0.123 Uiso 1 1 calc R U . . .
H23C H 0.4201 0.6784 0.6597 0.123 Uiso 1 1 calc R U . . .
S1 S 0.92783(5) 0.68786(4) 0.69833(4) 0.0321(2) Uani 1 1 d . . . . .
F1 F 0.99373(16) 0.73563(11) 0.59023(14) 0.0581(6) Uani 1 1 d . . . . .
F2 F 0.85538(17) 0.72087(14) 0.55204(13) 0.0693(7) Uani 1 1 d . . . . .
F3 F 0.94299(19) 0.63986(12) 0.56447(15) 0.0678(7) Uani 1 1 d . . . . .
O1 O 0.92358(16) 0.75366(12) 0.72287(14) 0.0415(5) Uani 1 1 d . . . . .
O2 O 1.00647(15) 0.65306(12) 0.73387(15) 0.0463(6) Uani 1 1 d . . . . .
O3 O 0.84831(14) 0.65111(11) 0.69278(15) 0.0418(6) Uani 1 1 d . . . . .
C24 C 0.9295(2) 0.69628(17) 0.5958(2) 0.0422(8) Uani 1 1 d . . . . .
S2A S 0.7532(14) 0.4356(8) 0.5167(16) 0.033(5) Uani 0.254(15) 1 d . . P A 1
O5A O 0.6712(8) 0.4218(9) 0.5157(8) 0.099(5) Uani 0.51(3) 1 d . . P A 1
F4A F 0.696(2) 0.530(2) 0.4180(15) 0.102(12) Uani 0.254(15) 1 d . . P A 1
F5A F 0.6752(6) 0.5451(5) 0.5092(7) 0.086(3) Uani 0.51(3) 1 d . . P A 1
O4A O 0.685(2) 0.4361(18) 0.410(2) 0.087(12) Uani 0.254(15) 1 d . . P A 1
S2B S 0.762(2) 0.4422(11) 0.522(4) 0.061(8) Uani 0.246(15) 1 d . . P A 2
F4B F 0.699(2) 0.5388(18) 0.4272(18) 0.098(12) Uani 0.246(15) 1 d . . P A 2
F5B F 0.719(2) 0.5593(7) 0.5424(14) 0.130(10) Uani 0.49(3) 1 d . . P A 2
O4B O 0.693(2) 0.4386(14) 0.3991(14) 0.038(6) Uani 0.246(15) 1 d . . P A 2
O5B O 0.703(2) 0.4113(8) 0.5366(16) 0.149(9) Uani 0.49(3) 1 d . . P A 2
C25 C 0.7500 0.5240(3) 0.5000 0.0583(15) Uani 1 2 d S T P . .
O7 O 0.6946(8) 0.4574(4) 1.0704(5) 0.091(2) Uani 0.1666 1 d DG . P B -2
S2 S 0.7152(4) 0.4313(3) 0.9936(3) 0.0492(11) Uani 0.1666 1 d DG . P B -2
O6 O 0.7723(6) 0.4802(4) 0.9598(6) 0.091(2) Uani 0.1666 1 d DG . P B -2
O8 O 0.6373(5) 0.4201(5) 0.9278(5) 0.091(2) Uani 0.1666 1 d G . P B -2
C1A C 0.7724(4) 0.3596(3) 1.0184(4) 0.0591(11) Uani 0.1666 1 d G . P B -2
F4 F 0.8529(5) 0.3738(5) 1.0766(6) 0.0664(12) Uani 0.1666 1 d G . P B -2
F5 F 0.8204(7) 0.3380(5) 0.9645(7) 0.0664(12) Uani 0.1666 1 d G . P B -2
F6 F 0.7403(6) 0.3200(3) 1.0502(6) 0.0664(12) Uani 0.1666 1 d G . P B -2
S3 S 0.7679(4) 0.3589(3) 1.0172(4) 0.0591(11) Uani 0.1666 1 d G . P C -3
F7 F 0.7693(8) 0.4727(5) 0.9538(9) 0.091(2) Uani 0.1666 1 d G . P C -3
F8 F 0.6776(8) 0.4637(4) 1.0227(8) 0.091(2) Uani 0.1666 1 d G . P C -3
F9 F 0.6501(7) 0.4208(6) 0.9077(6) 0.091(2) Uani 0.1666 1 d G . P C -3
O4 O 0.8381(5) 0.3829(5) 1.0798(5) 0.0664(12) Uani 0.1666 1 d G . P C -3
O5 O 0.7912(7) 0.3277(5) 0.9531(5) 0.0664(12) Uani 0.1666 1 d G . P C -3
O9 O 0.7008(6) 0.3251(4) 1.0439(7) 0.0664(12) Uani 0.1666 1 d G . P C -3
C1B C 0.7130(6) 0.4327(3) 0.9734(6) 0.0492(11) Uani 0.1666 1 d G . P C -3
C1C C 0.7156(4) 0.4269(5) 1.0006(7) 0.0492(11) Uani 0.1666 1 d G . P D -4
F10 F 0.8737(4) 0.4405(4) 0.9867(6) 0.0664(12) Uani 0.1666 1 d G . P D -4
F11 F 0.8199(7) 0.3457(4) 0.9572(6) 0.0664(12) Uani 0.1666 1 d G . P D -4
F12 F 0.8652(6) 0.3750(5) 1.0781(4) 0.0664(12) Uani 0.1666 1 d G . P D -4
O10 O 0.6879(5) 0.4522(7) 0.9223(8) 0.091(2) Uani 0.1666 1 d G . P D -4
O11 O 0.7312(9) 0.4730(6) 1.0637(9) 0.091(2) Uani 0.1666 1 d G . P D -4
O12 O 0.6673(5) 0.3698(6) 1.0129(9) 0.091(2) Uani 0.1666 1 d G . P D -4
S4 S 0.8239(4) 0.3949(3) 1.0058(3) 0.0591(11) Uani 0.1666 1 d G . P D -4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C7 N1 C1 109.5(3) . .
C7 N1 H1 125.3 . .
C1 N1 H1 125.3 . .
C7 N2 C6 108.0(3) . .
C7 N2 C20 129.2(3) . .
C6 N2 C20 122.7(3) . .
C8 N3 C12 118.1(3) . .
C13 N4 C19 109.9(3) . .
C13 N4 H4 125.1 . .
C19 N4 H4 125.1 . .
C13 N5 C14 108.3(3) . .
C13 N5 C22 130.5(3) . .
C14 N5 C22 121.1(3) . .
N1 C1 C2 131.4(3) . .
N1 C1 C6 106.2(3) . .
C2 C1 C6 122.4(3) . .
C3 C2 C1 115.8(4) . .
C3 C2 H2 122.1 . .
C1 C2 H2 122.1 . .
C2 C3 C4 121.7(4) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 122.4(4) . .
C5 C4 H4A 118.8 . .
C3 C4 H4A 118.8 . .
C4 C5 C6 116.2(4) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
C1 C6 C5 121.4(3) . .
C1 C6 N2 107.0(3) . .
C5 C6 N2 131.5(3) . .
N1 C7 N2 109.3(3) . .
N1 C7 C8 121.1(3) . .
N2 C7 C8 129.7(3) . .
N3 C8 C9 122.9(3) . .
N3 C8 C7 113.2(3) . .
C9 C8 C7 123.8(3) . .
C10 C9 C8 118.1(3) . .
C10 C9 H9 120.9 . .
C8 C9 H9 120.9 . .
C9 C10 C11 120.0(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 118.2(3) . .
C10 C11 H11 120.9 . .
C12 C11 H11 120.9 . .
N3 C12 C11 122.6(3) . .
N3 C12 C13 113.2(3) . .
C11 C12 C13 124.0(3) . .
N4 C13 N5 108.7(3) . .
N4 C13 C12 121.2(3) . .
N5 C13 C12 130.0(3) . .
C19 C14 N5 106.9(3) . .
C19 C14 C15 121.7(3) . .
N5 C14 C15 131.3(3) . .
C16 C15 C14 116.3(3) . .
C16 C15 H15 121.8 . .
C14 C15 H15 121.8 . .
C15 C16 C17 121.9(3) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C18 C17 C16 121.9(3) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 116.2(3) . .
C17 C18 H18 121.9 . .
C19 C18 H18 121.9 . .
N4 C19 C14 106.2(3) . .
N4 C19 C18 131.9(3) . .
C14 C19 C18 121.9(3) . .
N2 C20 C21 112.5(3) . .
N2 C20 H20A 109.1 . .
C21 C20 H20A 109.1 . .
N2 C20 H20B 109.1 . .
C21 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 N5 109.9(4) . .
C23 C22 H22A 109.7 . .
N5 C22 H22A 109.7 . .
C23 C22 H22B 109.7 . .
N5 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O2 S1 O1 116.77(15) . .
O2 S1 O3 114.07(15) . .
O1 S1 O3 113.82(15) . .
O2 S1 C24 103.73(16) . .
O1 S1 C24 102.93(15) . .
O3 S1 C24 103.18(16) . .
F2 C24 F1 107.7(3) . .
F2 C24 F3 108.2(3) . .
F1 C24 F3 106.9(3) . .
F2 C24 S1 111.4(2) . .
F1 C24 S1 110.4(2) . .
F3 C24 S1 112.0(3) . .
S2A S2A O5A 95(4) 2_656 .
S2A S2A O4A 147(4) 2_656 2_656
O5A S2A O4A 117(2) . 2_656
S2A S2A O5A 63(3) 2_656 2_656
O5A S2A O5A 147(2) . 2_656
O4A S2A O5A 85(2) 2_656 2_656
S2A S2A C25 81.1(8) 2_656 .
O5A S2A C25 102.9(13) . .
O4A S2A C25 97.0(19) 2_656 .
O5A S2A C25 96.7(10) 2_656 .
S2A S2A O4A 24(4) 2_656 .
O5A S2A O4A 71.9(18) . .
O4A S2A O4A 170.5(10) 2_656 .
O5A S2A O4A 85.9(18) 2_656 .
C25 S2A O4A 81.5(15) . .
S2A O5A S2A 22(2) . 2_656
C25 F4A F5A 47.1(8) . .
C25 F5A F4A 55.2(12) . .
S2A O4A S2A 9.4(10) 2_656 .
S2B S2B O5B 90(5) 2_656 .
S2B S2B O4B 177(2) 2_656 2_656
O5B S2B O4B 89(4) . 2_656
S2B S2B O5B 58(5) 2_656 2_656
O5B S2B O5B 113(3) . 2_656
O4B S2B O5B 120(3) 2_656 2_656
S2B S2B C25 77.1(19) 2_656 .
O5B S2B C25 121(2) . .
O4B S2B C25 106(2) 2_656 .
O5B S2B C25 108(3) 2_656 .
S2B S2B O4B 2.0(13) 2_656 .
O5B S2B O4B 89(3) . .
O4B S2B O4B 175(2) 2_656 .
O5B S2B O4B 57(3) 2_656 .
C25 S2B O4B 79(2) . .
F5B F4B C25 54.9(15) 2_656 .
C25 F5B F4B 63.5(13) . 2_656
S2B O4B S2B 1.1(8) 2_656 .
S2B O5B S2B 32(5) . 2_656
F5B C25 F5B 107.8(15) 2_656 .
F5A C25 F5A 141.4(11) 2_656 .
F5B C25 F4B 102(2) 2_656 2_656
F5B C25 F4B 62(2) . 2_656
F5B C25 F4B 62(2) 2_656 .
F5B C25 F4B 102(2) . .
F4B C25 F4B 154(4) 2_656 .
F5A C25 F4A 99.1(17) 2_656 .
F5A C25 F4A 77.8(14) . .
F5A C25 F4A 77.8(14) 2_656 2_656
F5A C25 F4A 99.1(17) . 2_656
F4A C25 F4A 171(4) . 2_656
F5B C25 S2B 132.2(18) 2_656 .
F5B C25 S2B 118.5(18) . .
F4B C25 S2B 90(3) 2_656 .
F4B C25 S2B 116(3) . .
F5B C25 S2B 118.5(18) 2_656 2_656
F5B C25 S2B 132.2(18) . 2_656
F4B C25 S2B 116(3) 2_656 2_656
F4B C25 S2B 90(3) . 2_656
S2B C25 S2B 26(4) . 2_656
F5A C25 S2A 111.1(7) 2_656 .
F5A C25 S2A 107.1(7) . .
F4A C25 S2A 103(2) . .
F4A C25 S2A 87(2) 2_656 .
F5A C25 S2A 107.1(7) 2_656 2_656
F5A C25 S2A 111.1(7) . 2_656
F4A C25 S2A 87(2) . 2_656
F4A C25 S2A 103(2) 2_656 2_656
S2A C25 S2A 17.8(16) . 2_656
O8 S2 O7 114.1 . .
O8 S2 O6 104.5 . .
O7 S2 O6 112.4 . .
O8 S2 C1A 109.8 . .
O7 S2 C1A 107.0 . .
O6 S2 C1A 109.0 . .
F6 C1A F4 102.6 . .
F6 C1A F5 118.1 . .
F4 C1A F5 90.4 . .
F6 C1A S2 116.6 . .
F4 C1A S2 108.2 . .
F5 C1A S2 115.7 . .
O4 S3 O5 116.8 . .
O4 S3 O9 113.8 . .
O5 S3 O9 114.1 . .
O4 S3 C1B 102.8 . .
O5 S3 C1B 103.7 . .
O9 S3 C1B 103.3 . .
F8 C1B F7 107.8 . .
F8 C1B F9 108.0 . .
F7 C1B F9 106.8 . .
F8 C1B S3 111.5 . .
F7 C1B S3 110.5 . .
F9 C1B S3 112.0 . .
O10 C1C O11 116.7 . .
O10 C1C O12 113.9 . .
O11 C1C O12 114.1 . .
O10 C1C S4 102.8 . .
O11 C1C S4 103.8 . .
O12 C1C S4 103.3 . .
F11 S4 F10 107.9 . .
F11 S4 F12 108.0 . .
F10 S4 F12 106.8 . .
F11 S4 C1C 111.5 . .
F10 S4 C1C 110.5 . .
F12 S4 C1C 112.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.334(4) .
N1 C1 1.382(4) .
N1 H1 0.8800 .
N2 C7 1.343(4) .
N2 C6 1.395(4) .
N2 C20 1.475(4) .
N3 C8 1.339(4) .
N3 C12 1.339(4) .
N4 C13 1.328(4) .
N4 C19 1.378(4) .
N4 H4 0.8800 .
N5 C13 1.344(4) .
N5 C14 1.391(4) .
N5 C22 1.502(5) .
C1 C2 1.388(5) .
C1 C6 1.388(5) .
C2 C3 1.382(5) .
C2 H2 0.9500 .
C3 C4 1.399(6) .
C3 H3 0.9500 .
C4 C5 1.367(6) .
C4 H4A 0.9500 .
C5 C6 1.394(5) .
C5 H5 0.9500 .
C7 C8 1.474(4) .
C8 C9 1.388(5) .
C9 C10 1.371(5) .
C9 H9 0.9500 .
C10 C11 1.382(5) .
C10 H10 0.9500 .
C11 C12 1.387(5) .
C11 H11 0.9500 .
C12 C13 1.476(4) .
C14 C19 1.383(4) .
C14 C15 1.399(5) .
C15 C16 1.372(5) .
C15 H15 0.9500 .
C16 C17 1.399(5) .
C16 H16 0.9500 .
C17 C18 1.379(5) .
C17 H17 0.9500 .
C18 C19 1.393(5) .
C18 H18 0.9500 .
C20 C21 1.502(6) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.426(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
S1 O2 1.430(2) .
S1 O1 1.432(2) .
S1 O3 1.454(2) .
S1 C24 1.823(4) .
F1 C24 1.328(4) .
F2 C24 1.322(4) .
F3 C24 1.330(4) .
S2A S2A 0.57(5) 2_656
S2A O5A 1.33(2) .
S2A O4A 1.40(5) 2_656
S2A O5A 1.490(18) 2_656
S2A C25 1.847(18) .
S2A O4A 1.90(4) .
O5A S2A 1.490(18) 2_656
F4A C25 1.47(3) .
F4A F5A 1.76(3) .
F5A C25 1.315(10) .
O4A S2A 1.40(5) 2_656
S2B S2B 0.77(12) 2_656
S2B O5B 1.23(4) .
S2B O4B 1.38(7) 2_656
S2B O5B 1.45(5) 2_656
S2B C25 1.73(3) .
S2B O4B 2.15(6) .
F4B F5B 1.33(5) 2_656
F4B C25 1.35(2) .
F5B C25 1.237(10) .
F5B F4B 1.33(5) 2_656
O4B S2B 1.38(7) 2_656
O5B S2B 1.45(5) 2_656
C25 F5B 1.237(10) 2_656
C25 F5A 1.315(10) 2_656
C25 F4B 1.35(2) 2_656
C25 F4A 1.47(3) 2_656
C25 S2B 1.73(3) 2_656
C25 S2A 1.847(18) 2_656
O7 S2 1.5713 .
S2 O8 1.4683 .
S2 O6 1.5774 .
S2 C1A 1.7287 .
C1A F6 1.1805 .
C1A F4 1.4357 .
C1A F5 1.4410 .
S3 O4 1.4294 .
S3 O5 1.4327 .
S3 O9 1.4540 .
S3 C1B 1.8204 .
F7 C1B 1.3299 .
F8 C1B 1.3201 .
F9 C1B 1.3312 .
C1C O10 1.4299 .
C1C O11 1.4342 .
C1C O12 1.4526 .
C1C S4 1.8204 .
F10 S4 1.3298 .
F11 S4 1.3193 .
F12 S4 1.3315 .
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
N1 H1 O3 0.88 1.95 2.813(4) 166.8
N4 H4 O3 0.88 1.98 2.835(3) 164.4
