#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001135.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_7001135
loop_
_publ_author_name
'Hearns, Nigel G. R.'
'Clérac, Rodolphe'
'Jennings, Michael'
'Preuss, Kathryn E.'
_publ_section_title
;
 Manipulating the crystal packing of pyDTDA radical ligand coordination
 complexes with Mn(ii) and Ni(ii)
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3193
_journal_page_last               3203
_journal_paper_doi               10.1039/b817214e
_journal_year                    2009
_chemical_formula_moiety         'C16 H5 Br F12 Mn N3 O4 S2'
_chemical_formula_sum            'C16 H5 Br F12 Mn N3 O4 S2'
_chemical_formula_weight         730.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.0990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   34.6593(16)
_cell_length_b                   12.7413(4)
_cell_length_c                   25.9058(12)
_cell_measurement_reflns_used    8381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.70
_cell_volume                     9691.3(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_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  0.074
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36248
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.8353
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark wine'
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         8519
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                5489
_reflns_number_total             8519
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b817214e.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7001135
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Br1 Br 0.08692(2) 0.38421(4) 0.02839(3) 0.05068(18) Uani 1 1 d . . .
Mn1 Mn 0.07383(2) -0.04036(5) -0.08293(3) 0.02758(18) Uani 1 1 d . . .
S11 S 0.05598(4) -0.05504(9) -0.22889(6) 0.0327(3) Uani 1 1 d . . .
S12 S 0.05005(4) 0.07552(9) -0.28168(5) 0.0331(3) Uani 1 1 d . . .
N11 N 0.07430(11) 0.1390(3) -0.08186(16) 0.0259(9) Uani 1 1 d . . .
C12 C 0.07893(14) 0.1972(3) -0.0360(2) 0.0296(11) Uani 1 1 d . . .
H12A H 0.0809 0.1632 -0.0021 0.036 Uiso 1 1 calc R . .
C13 C 0.08093(15) 0.3064(3) -0.0365(2) 0.0312(11) Uani 1 1 d . . .
C14 C 0.07888(15) 0.3563(4) -0.0855(2) 0.0318(11) Uani 1 1 d . . .
H14A H 0.0806 0.4306 -0.0866 0.038 Uiso 1 1 calc R . .
C15 C 0.07424(15) 0.2961(3) -0.1326(2) 0.0287(11) Uani 1 1 d . . .
H15A H 0.0728 0.3283 -0.1666 0.034 Uiso 1 1 calc R . .
C16 C 0.07166(14) 0.1892(3) -0.1298(2) 0.0262(10) Uani 1 1 d . . .
C17 C 0.06489(14) 0.1197(3) -0.1796(2) 0.0272(11) Uani 1 1 d . . .
N18 N 0.06500(12) 0.0157(3) -0.17094(16) 0.0261(9) Uani 1 1 d . . .
N19 N 0.05879(12) 0.1611(3) -0.23008(16) 0.0295(9) Uani 1 1 d . . .
O31 O 0.00323(10) -0.0847(2) -0.12655(13) 0.0297(7) Uani 1 1 d . . .
C32 C -0.01162(15) -0.1427(3) -0.1014(2) 0.0291(11) Uani 1 1 d . . .
C33 C 0.00531(16) -0.1562(3) -0.0405(2) 0.0329(11) Uani 1 1 d . . .
H33A H -0.0096 -0.2033 -0.0282 0.039 Uiso 1 1 calc R . .
C34 C 0.04387(15) -0.1024(3) 0.0039(2) 0.0284(11) Uani 1 1 d . . .
O35 O 0.06932(10) -0.0439(2) -0.00356(14) 0.0299(7) Uani 1 1 d . . .
C36 C -0.05430(17) -0.2042(4) -0.1479(2) 0.0412(13) Uani 1 1 d . . .
C37 C 0.05672(17) -0.1182(4) 0.0700(2) 0.0392(13) Uani 1 1 d . . .
F31 F -0.07235(10) -0.2599(2) -0.12352(13) 0.0587(9) Uani 1 1 d . . .
F32 F -0.04479(11) -0.2685(2) -0.17993(15) 0.0594(9) Uani 1 1 d . . .
F33 F -0.08647(9) -0.1388(2) -0.18820(13) 0.0467(7) Uani 1 1 d . . .
F34 F 0.07848(12) -0.2067(3) 0.09232(15) 0.0749(11) Uani 1 1 d . . .
F35 F 0.08296(12) -0.0409(3) 0.10582(14) 0.0720(10) Uani 1 1 d . . .
F36 F 0.02076(9) -0.1198(2) 0.07525(12) 0.0453(7) Uani 1 1 d . . .
O51 O 0.07863(11) -0.1912(2) -0.11638(14) 0.0375(8) Uani 1 1 d . . .
C52 C 0.11263(18) -0.2513(4) -0.0984(2) 0.0371(12) Uani 1 1 d . . .
C53 C 0.15632(17) -0.2352(4) -0.0502(2) 0.0420(13) Uani 1 1 d . . .
H53A H 0.1785 -0.2883 -0.0401 0.050 Uiso 1 1 calc R . .
C54 C 0.16942(16) -0.1426(4) -0.0153(2) 0.0339(12) Uani 1 1 d . A .
O55 O 0.14522(10) -0.0654(2) -0.02169(14) 0.0314(8) Uani 1 1 d . . .
C56 C 0.1017(2) -0.3483(4) -0.1381(3) 0.0495(15) Uani 1 1 d . . .
C57 C 0.21983(17) -0.1328(4) 0.0347(2) 0.0445(14) Uani 1 1 d D . .
F51 F 0.13453(12) -0.4196(3) -0.11432(17) 0.0830(12) Uani 1 1 d . . .
F52 F 0.06543(12) -0.3978(2) -0.14508(17) 0.0759(11) Uani 1 1 d . . .
F53 F 0.09225(14) -0.3235(2) -0.19249(16) 0.0797(12) Uani 1 1 d . . .
F54A F 0.2289(4) -0.0394(15) 0.0631(17) 0.058(7) Uani 0.43(6) 1 d PD A 1
F55A F 0.2426(9) -0.118(4) 0.0075(15) 0.076(10) Uani 0.43(6) 1 d PD A 1
F56A F 0.2385(16) -0.211(3) 0.0734(19) 0.075(9) Uani 0.43(6) 1 d PD A 1
F54B F 0.2387(11) -0.2251(14) 0.0555(12) 0.060(5) Uani 0.57(6) 1 d PD A 2
F55B F 0.2252(5) -0.085(4) 0.0834(9) 0.082(9) Uani 0.57(6) 1 d PD A 2
F56B F 0.2443(6) -0.093(3) 0.0146(11) 0.069(6) Uani 0.57(6) 1 d PD A 2
Br2 Br 0.206460(17) 0.46205(4) 0.04346(2) 0.03991(16) Uani 1 1 d . . .
Mn2 Mn 0.18044(2) 0.31197(5) -0.19194(3) 0.02880(19) Uani 1 1 d . . .
S21 S 0.15392(4) 0.04790(9) -0.23553(6) 0.0371(3) Uani 1 1 d . . .
S22 S 0.15708(4) -0.06989(9) -0.17693(6) 0.0376(3) Uani 1 1 d . . .
N21 N 0.18721(12) 0.2885(3) -0.10145(16) 0.0268(9) Uani 1 1 d . . .
C22 C 0.19474(14) 0.3664(3) -0.0630(2) 0.0291(11) Uani 1 1 d . . .
H22A H 0.1979 0.4359 -0.0735 0.035 Uiso 1 1 calc R . .
C23 C 0.19811(14) 0.3490(3) -0.0081(2) 0.0285(11) Uani 1 1 d . . .
C24 C 0.19478(15) 0.2482(4) 0.0089(2) 0.0317(11) Uani 1 1 d . . .
H24A H 0.1979 0.2348 0.0470 0.038 Uiso 1 1 calc R . .
C25 C 0.18685(14) 0.1671(3) -0.0312(2) 0.0295(11) Uani 1 1 d . . .
H25A H 0.1842 0.0968 -0.0212 0.035 Uiso 1 1 calc R . .
C26 C 0.18280(14) 0.1899(3) -0.0860(2) 0.0261(11) Uani 1 1 d . . .
C27 C 0.17254(15) 0.1092(3) -0.1324(2) 0.0274(11) Uani 1 1 d . . .
N28 N 0.16725(12) 0.1410(3) -0.18501(16) 0.0288(9) Uani 1 1 d . . .
N29 N 0.16867(12) 0.0093(3) -0.12138(17) 0.0303(9) Uani 1 1 d . . .
O41 O 0.11024(10) 0.3538(2) -0.24139(15) 0.0422(9) Uani 1 1 d . . .
C42 C 0.09418(16) 0.4270(4) -0.2789(2) 0.0383(13) Uani 1 1 d . . .
C43 C 0.11685(16) 0.5136(3) -0.2824(2) 0.0391(13) Uani 1 1 d . . .
H43A H 0.1011 0.5605 -0.3158 0.047 Uiso 1 1 calc R . .
C44 C 0.16197(17) 0.5332(3) -0.2381(2) 0.0381(12) Uani 1 1 d . B .
O45 O 0.18788(10) 0.4780(2) -0.19212(15) 0.0354(8) Uani 1 1 d . . .
C46 C 0.04286(19) 0.4186(4) -0.3245(3) 0.0530(16) Uani 1 1 d . . .
C47 C 0.18396(19) 0.6334(4) -0.2437(3) 0.0589(17) Uani 1 1 d D . .
F41 F 0.02620(11) 0.4859(3) -0.36802(18) 0.0972(15) Uani 1 1 d . . .
F42 F 0.02081(11) 0.4319(3) -0.29487(19) 0.0833(12) Uani 1 1 d . . .
F43 F 0.03131(9) 0.3223(2) -0.34884(13) 0.0520(8) Uani 1 1 d . . .
F44A F 0.1686(5) 0.7196(6) -0.2331(7) 0.065(4) Uani 0.54(2) 1 d PD B 1
F45A F 0.2275(3) 0.6398(18) -0.2108(10) 0.074(7) Uani 0.54(2) 1 d PD B 1
F46A F 0.1732(3) 0.6453(7) -0.3020(3) 0.049(3) Uani 0.54(2) 1 d PD B 1
F44B F 0.2265(4) 0.618(2) -0.2224(12) 0.074(7) Uani 0.46(2) 1 d PD B 2
F45B F 0.1609(7) 0.684(2) -0.2923(11) 0.254(18) Uani 0.46(2) 1 d PD B 2
F46B F 0.1862(7) 0.6961(15) -0.1991(11) 0.182(11) Uani 0.46(2) 1 d PD B 2
O61 O 0.17716(11) 0.2820(2) -0.27533(14) 0.0349(8) Uani 1 1 d . . .
C62 C 0.20477(17) 0.3210(3) -0.2872(2) 0.0305(11) Uani 1 1 d . . .
C63 C 0.24802(17) 0.3590(3) -0.2473(2) 0.0338(12) Uani 1 1 d . . .
H63A H 0.2643 0.3908 -0.2634 0.041 Uiso 1 1 calc R . .
C64 C 0.26875(15) 0.3526(3) -0.1844(2) 0.0319(11) Uani 1 1 d . C .
O65 O 0.25273(10) 0.3147(2) -0.15480(14) 0.0323(8) Uani 1 1 d . . .
C66 C 0.18580(19) 0.3267(4) -0.3556(2) 0.0415(13) Uani 1 1 d . . .
C67 C 0.31676(18) 0.3974(4) -0.1450(3) 0.0463(14) Uani 1 1 d D . .
F61 F 0.17266(11) 0.2335(2) -0.38178(13) 0.0575(9) Uani 1 1 d . . .
F62 F 0.14975(11) 0.3896(2) -0.38344(14) 0.0640(9) Uani 1 1 d . . .
F63 F 0.21644(11) 0.3635(2) -0.36821(13) 0.0539(8) Uani 1 1 d . . .
F64A F 0.3344(5) 0.3969(17) -0.0861(4) 0.060(5) Uani 0.41(2) 1 d PD C 1
F65A F 0.3146(5) 0.5038(6) -0.1527(6) 0.056(4) Uani 0.41(2) 1 d PD C 1
F66A F 0.3456(7) 0.3751(19) -0.1612(12) 0.090(9) Uani 0.41(2) 1 d PD C 1
F64B F 0.3377(5) 0.3983(12) -0.1742(7) 0.063(4) Uani 0.59(2) 1 d PD C 2
F65B F 0.3423(3) 0.3254(19) -0.1026(8) 0.115(8) Uani 0.59(2) 1 d PD C 2
F66B F 0.3177(4) 0.4880(15) -0.1254(14) 0.188(10) Uani 0.59(2) 1 d PD C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
O55 Mn1 O35 86.02(12) . . ?
O55 Mn1 O51 81.88(12) . . ?
O35 Mn1 O51 115.37(12) . . ?
O55 Mn1 O31 153.36(11) . . ?
O35 Mn1 O31 81.74(11) . . ?
O51 Mn1 O31 82.17(12) . . ?
O55 Mn1 N18 106.27(12) . . ?
O35 Mn1 N18 159.84(12) . . ?
O51 Mn1 N18 82.72(12) . . ?
O31 Mn1 N18 92.68(12) . . ?
O55 Mn1 N11 98.19(12) . . ?
O35 Mn1 N11 90.74(12) . . ?
O51 Mn1 N11 153.75(13) . . ?
O31 Mn1 N11 105.50(12) . . ?
N18 Mn1 N11 72.01(13) . . ?
N18 S11 S12 93.81(14) . . ?
N19 S12 S11 94.90(14) . . ?
C12 N11 C16 118.0(4) . . ?
C12 N11 Mn1 124.3(3) . . ?
C16 N11 Mn1 117.6(3) . . ?
N11 C12 C13 122.0(4) . . ?
N11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 Br1 120.5(3) . . ?
C12 C13 Br1 120.3(4) . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
N11 C16 C15 122.8(4) . . ?
N11 C16 C17 114.7(4) . . ?
C15 C16 C17 122.5(4) . . ?
N19 C17 N18 123.0(4) . . ?
N19 C17 C16 119.5(4) . . ?
N18 C17 C16 117.5(4) . . ?
C17 N18 S11 114.2(3) . . ?
C17 N18 Mn1 117.9(3) . . ?
S11 N18 Mn1 127.82(19) . . ?
C17 N19 S12 114.1(3) . . ?
C32 O31 Mn1 123.0(3) . . ?
O31 C32 C33 128.7(4) . . ?
O31 C32 C36 112.4(4) . . ?
C33 C32 C36 118.9(4) . . ?
C32 C33 C34 121.6(4) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
O35 C34 C33 127.8(4) . . ?
O35 C34 C37 116.2(4) . . ?
C33 C34 C37 116.0(4) . . ?
C34 O35 Mn1 125.5(3) . . ?
F31 C36 F32 107.9(4) . . ?
F31 C36 F33 107.5(4) . . ?
F32 C36 F33 106.2(4) . . ?
F31 C36 C32 114.0(4) . . ?
F32 C36 C32 110.5(4) . . ?
F33 C36 C32 110.5(4) . . ?
F34 C37 F36 107.1(4) . . ?
F34 C37 F35 108.1(4) . . ?
F36 C37 F35 105.7(4) . . ?
F34 C37 C34 111.4(4) . . ?
F36 C37 C34 112.7(4) . . ?
F35 C37 C34 111.5(4) . . ?
C52 O51 Mn1 130.3(3) . . ?
O51 C52 C53 127.2(5) . . ?
O51 C52 C56 113.1(4) . . ?
C53 C52 C56 119.6(5) . . ?
C52 C53 C54 122.2(4) . . ?
C52 C53 H53A 118.9 . . ?
C54 C53 H53A 118.9 . . ?
O55 C54 C53 127.8(4) . . ?
O55 C54 C57 115.7(4) . . ?
C53 C54 C57 116.5(4) . . ?
C54 O55 Mn1 130.5(3) . . ?
F53 C56 F51 109.2(5) . . ?
F53 C56 F52 107.0(5) . . ?
F51 C56 F52 104.7(5) . . ?
F53 C56 C52 111.3(4) . . ?
F51 C56 C52 113.5(5) . . ?
F52 C56 C52 110.8(5) . . ?
F56B C57 F56A 116(2) . . ?
F56B C57 F54B 103(2) . . ?
F56A C57 F54B 22(2) . . ?
F56B C57 F55A 16(4) . . ?
F56A C57 F55A 109(2) . . ?
F54B C57 F55A 92(2) . . ?
F56B C57 F55B 114(2) . . ?
F56A C57 F55B 82.0(14) . . ?
F54B C57 F55B 103.7(14) . . ?
F55A C57 F55B 128(2) . . ?
F56B C57 F54A 81.9(18) . . ?
F56A C57 F54A 112.0(16) . . ?
F54B C57 F54A 130.2(14) . . ?
F55A C57 F54A 98(2) . . ?
F55B C57 F54A 36.4(7) . . ?
F56B C57 C54 112.7(11) . . ?
F56A C57 C54 117(2) . . ?
F54B C57 C54 111.7(15) . . ?
F55A C57 C54 107.3(15) . . ?
F55B C57 C54 111.3(7) . . ?
F54A C57 C54 111.5(7) . . ?
O41 Mn2 O45 81.43(12) . . ?
O41 Mn2 O61 90.38(13) . . ?
O45 Mn2 O61 96.70(12) . . ?
O41 Mn2 O65 161.92(12) . . ?
O45 Mn2 O65 82.64(11) . . ?
O61 Mn2 O65 83.05(12) . . ?
O41 Mn2 N21 96.51(13) . . ?
O45 Mn2 N21 100.88(13) . . ?
O61 Mn2 N21 161.88(12) . . ?
O65 Mn2 N21 94.83(12) . . ?
O41 Mn2 N28 94.29(13) . . ?
O45 Mn2 N28 171.86(13) . . ?
O61 Mn2 N28 90.21(12) . . ?
O65 Mn2 N28 102.53(12) . . ?
N21 Mn2 N28 72.62(13) . . ?
N28 S21 S22 93.20(14) . . ?
N29 S22 S21 95.15(14) . . ?
C22 N21 C26 118.6(4) . . ?
C22 N21 Mn2 123.5(3) . . ?
C26 N21 Mn2 117.9(3) . . ?
N21 C22 C23 121.8(4) . . ?
N21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 Br2 120.3(3) . . ?
C24 C23 Br2 119.6(4) . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 H24A 120.9 . . ?
C25 C24 H24A 120.9 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
N21 C26 C25 122.4(4) . . ?
N21 C26 C27 115.0(4) . . ?
C25 C26 C27 122.6(4) . . ?
N29 C27 N28 122.4(4) . . ?
N29 C27 C26 120.1(4) . . ?
N28 C27 C26 117.5(4) . . ?
C27 N28 S21 114.9(3) . . ?
C27 N28 Mn2 116.8(3) . . ?
S21 N28 Mn2 128.2(2) . . ?
C27 N29 S22 114.3(3) . . ?
C42 O41 Mn2 123.5(3) . . ?
O41 C42 C43 127.9(4) . . ?
O41 C42 C46 113.9(4) . . ?
C43 C42 C46 118.2(4) . . ?
C44 C43 C42 121.4(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
O45 C44 C43 127.3(4) . . ?
O45 C44 C47 114.5(4) . . ?
C43 C44 C47 118.2(4) . . ?
C44 O45 Mn2 122.1(3) . . ?
F41 C46 F43 108.4(5) . . ?
F41 C46 F42 106.8(5) . . ?
F43 C46 F42 105.4(5) . . ?
F41 C46 C42 115.3(5) . . ?
F43 C46 C42 111.2(4) . . ?
F42 C46 C42 109.3(5) . . ?
F45B C47 F45A 122.2(14) . . ?
F45B C47 F44B 119.1(18) . . ?
F45A C47 F44B 18(3) . . ?
F45B C47 F44A 70.5(17) . . ?
F45A C47 F44A 105.8(14) . . ?
F44B C47 F44A 122.8(16) . . ?
F45B C47 F46A 34.2(19) . . ?
F45A C47 F46A 105.3(12) . . ?
F44B C47 F46A 94.0(14) . . ?
F44A C47 F46A 103.7(7) . . ?
F45B C47 F46B 105.5(15) . . ?
F45A C47 F46B 83.3(15) . . ?
F44B C47 F46B 101.0(17) . . ?
F44A C47 F46B 35.3(10) . . ?
F46A C47 F46B 136.9(12) . . ?
F45B C47 C44 116.0(9) . . ?
F45A C47 C44 117.3(9) . . ?
F44B C47 C44 110.1(11) . . ?
F44A C47 C44 113.6(7) . . ?
F46A C47 C44 109.9(6) . . ?
F46B C47 C44 102.3(10) . . ?
C62 O61 Mn2 122.7(3) . . ?
O61 C62 C63 128.4(4) . . ?
O61 C62 C66 112.9(4) . . ?
C63 C62 C66 118.6(5) . . ?
C62 C63 C64 122.5(4) . . ?
C62 C63 H63A 118.8 . . ?
C64 C63 H63A 118.8 . . ?
O65 C64 C63 128.1(4) . . ?
O65 C64 C67 114.4(4) . . ?
C63 C64 C67 117.5(4) . . ?
C64 O65 Mn2 121.3(3) . . ?
F61 C66 F62 107.2(4) . . ?
F61 C66 F63 106.8(4) . . ?
F62 C66 F63 107.1(4) . . ?
F61 C66 C62 111.7(4) . . ?
F62 C66 C62 111.0(4) . . ?
F63 C66 C62 112.8(4) . . ?
F66B C67 F64B 109.0(14) . . ?
F66B C67 F66A 118.1(12) . . ?
F64B C67 F66A 18.7(17) . . ?
F66B C67 F64A 68.6(10) . . ?
F64B C67 F64A 128.4(10) . . ?
F66A C67 F64A 114.3(12) . . ?
F66B C67 F65B 115.7(11) . . ?
F64B C67 F65B 98.9(10) . . ?
F66A C67 F65B 80.2(12) . . ?
F64A C67 F65B 49.1(6) . . ?
F66B C67 F65A 29.9(16) . . ?
F64B C67 F65A 84.9(10) . . ?
F66A C67 F65A 99.3(13) . . ?
F64A C67 F65A 97.4(11) . . ?
F65B C67 F65A 139.4(12) . . ?
F66B C67 C64 113.5(7) . . ?
F64B C67 C64 111.3(8) . . ?
F66A C67 C64 117.0(10) . . ?
F64A C67 C64 116.5(6) . . ?
F65B C67 C64 107.6(7) . . ?
F65A C67 C64 108.5(7) . . ?
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 C13 1.867(5) . ?
Mn1 O55 2.138(3) . ?
Mn1 O35 2.144(3) . ?
Mn1 O51 2.151(3) . ?
Mn1 O31 2.155(3) . ?
Mn1 N18 2.250(4) . ?
Mn1 N11 2.285(3) . ?
S11 N18 1.633(4) . ?
S11 S12 2.0931(16) . ?
S12 N19 1.624(4) . ?
N11 C12 1.336(5) . ?
N11 C16 1.357(5) . ?
C12 C13 1.392(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(6) . ?
C14 C15 1.375(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.368(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.476(6) . ?
C17 N19 1.320(5) . ?
C17 N18 1.344(5) . ?
O31 C32 1.261(5) . ?
C32 C33 1.371(6) . ?
C32 C36 1.536(6) . ?
C33 C34 1.395(6) . ?
C33 H33A 0.9500 . ?
C34 O35 1.246(5) . ?
C34 C37 1.535(7) . ?
C36 F31 1.310(5) . ?
C36 F32 1.326(6) . ?
C36 F33 1.338(5) . ?
C37 F34 1.308(5) . ?
C37 F36 1.325(5) . ?
C37 F35 1.328(5) . ?
O51 C52 1.268(5) . ?
C52 C53 1.373(7) . ?
C52 C56 1.522(7) . ?
C53 C54 1.406(7) . ?
C53 H53A 0.9500 . ?
C54 O55 1.245(5) . ?
C54 C57 1.530(7) . ?
C56 F53 1.305(6) . ?
C56 F51 1.325(6) . ?
C56 F52 1.330(6) . ?
C57 F56B 1.312(11) . ?
C57 F56A 1.314(13) . ?
C57 F54B 1.315(12) . ?
C57 F55A 1.321(13) . ?
C57 F55B 1.325(9) . ?
C57 F54A 1.346(11) . ?
Br2 C23 1.879(4) . ?
Mn2 O41 2.129(3) . ?
Mn2 O45 2.131(3) . ?
Mn2 O61 2.136(3) . ?
Mn2 O65 2.155(3) . ?
Mn2 N21 2.249(4) . ?
Mn2 N28 2.252(4) . ?
S21 N28 1.640(4) . ?
S21 S22 2.0957(17) . ?
S22 N29 1.624(4) . ?
N21 C22 1.332(5) . ?
N21 C26 1.351(5) . ?
C22 C23 1.382(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(6) . ?
C24 C25 1.385(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.380(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.476(6) . ?
C27 N29 1.326(5) . ?
C27 N28 1.338(5) . ?
O41 C42 1.244(5) . ?
C42 C43 1.385(6) . ?
C42 C46 1.529(7) . ?
C43 C44 1.384(7) . ?
C43 H43A 0.9500 . ?
C44 O45 1.259(5) . ?
C44 C47 1.533(7) . ?
C46 F41 1.285(6) . ?
C46 F43 1.340(6) . ?
C46 F42 1.350(7) . ?
C47 F45B 1.252(12) . ?
C47 F45A 1.283(11) . ?
C47 F44B 1.286(12) . ?
C47 F44A 1.311(9) . ?
C47 F46A 1.358(9) . ?
C47 F46B 1.373(13) . ?
O61 C62 1.254(5) . ?
C62 C63 1.380(6) . ?
C62 C66 1.529(7) . ?
C63 C64 1.390(6) . ?
C63 H63A 0.9500 . ?
C64 O65 1.258(5) . ?
C64 C67 1.527(7) . ?
C66 F61 1.323(5) . ?
C66 F62 1.329(6) . ?
C66 F63 1.350(6) . ?
C67 F66B 1.256(11) . ?
C67 F64B 1.295(9) . ?
C67 F66A 1.303(12) . ?
C67 F64A 1.308(10) . ?
C67 F65B 1.341(10) . ?
C67 F65A 1.367(10) . ?
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
N18 S11 S12 N19 0.51(19) . . . . ?
O55 Mn1 N11 C12 -75.7(3) . . . . ?
O35 Mn1 N11 C12 10.4(3) . . . . ?
O51 Mn1 N11 C12 -163.9(3) . . . . ?
O31 Mn1 N11 C12 92.0(3) . . . . ?
N18 Mn1 N11 C12 179.8(4) . . . . ?
O55 Mn1 N11 C16 101.3(3) . . . . ?
O35 Mn1 N11 C16 -172.6(3) . . . . ?
O51 Mn1 N11 C16 13.1(5) . . . . ?
O31 Mn1 N11 C16 -91.0(3) . . . . ?
N18 Mn1 N11 C16 -3.2(3) . . . . ?
C16 N11 C12 C13 0.2(6) . . . . ?
Mn1 N11 C12 C13 177.2(3) . . . . ?
N11 C12 C13 C14 -1.2(7) . . . . ?
N11 C12 C13 Br1 179.5(3) . . . . ?
C12 C13 C14 C15 1.0(7) . . . . ?
Br1 C13 C14 C15 -179.7(3) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C12 N11 C16 C15 1.0(6) . . . . ?
Mn1 N11 C16 C15 -176.2(3) . . . . ?
C12 N11 C16 C17 -177.9(4) . . . . ?
Mn1 N11 C16 C17 4.9(5) . . . . ?
C14 C15 C16 N11 -1.2(7) . . . . ?
C14 C15 C16 C17 177.6(4) . . . . ?
N11 C16 C17 N19 175.4(4) . . . . ?
C15 C16 C17 N19 -3.5(7) . . . . ?
N11 C16 C17 N18 -4.2(6) . . . . ?
C15 C16 C17 N18 176.9(4) . . . . ?
N19 C17 N18 S11 -1.1(6) . . . . ?
C16 C17 N18 S11 178.5(3) . . . . ?
N19 C17 N18 Mn1 -178.2(3) . . . . ?
C16 C17 N18 Mn1 1.4(5) . . . . ?
S12 S11 N18 C17 0.2(3) . . . . ?
S12 S11 N18 Mn1 176.9(2) . . . . ?
O55 Mn1 N18 C17 -92.7(3) . . . . ?
O35 Mn1 N18 C17 33.2(5) . . . . ?
O51 Mn1 N18 C17 -172.0(3) . . . . ?
O31 Mn1 N18 C17 106.3(3) . . . . ?
N11 Mn1 N18 C17 0.9(3) . . . . ?
O55 Mn1 N18 S11 90.7(2) . . . . ?
O35 Mn1 N18 S11 -143.5(3) . . . . ?
O51 Mn1 N18 S11 11.4(2) . . . . ?
O31 Mn1 N18 S11 -70.4(2) . . . . ?
N11 Mn1 N18 S11 -175.8(3) . . . . ?
N18 C17 N19 S12 1.6(6) . . . . ?
C16 C17 N19 S12 -178.0(3) . . . . ?
S11 S12 N19 C17 -1.1(3) . . . . ?
O55 Mn1 O31 C32 29.4(5) . . . . ?
O35 Mn1 O31 C32 -34.2(3) . . . . ?
O51 Mn1 O31 C32 83.0(3) . . . . ?
N18 Mn1 O31 C32 165.3(3) . . . . ?
N11 Mn1 O31 C32 -122.6(3) . . . . ?
Mn1 O31 C32 C33 27.1(7) . . . . ?
Mn1 O31 C32 C36 -152.7(3) . . . . ?
O31 C32 C33 C34 0.4(8) . . . . ?
C36 C32 C33 C34 -179.8(4) . . . . ?
C32 C33 C34 O35 -5.5(8) . . . . ?
C32 C33 C34 C37 175.2(4) . . . . ?
C33 C34 O35 Mn1 -18.6(6) . . . . ?
C37 C34 O35 Mn1 160.7(3) . . . . ?
O55 Mn1 O35 C34 -125.5(3) . . . . ?
O51 Mn1 O35 C34 -46.4(4) . . . . ?
O31 Mn1 O35 C34 30.8(3) . . . . ?
N18 Mn1 O35 C34 105.8(4) . . . . ?
N11 Mn1 O35 C34 136.4(3) . . . . ?
O31 C32 C36 F31 -175.8(4) . . . . ?
C33 C32 C36 F31 4.4(7) . . . . ?
O31 C32 C36 F32 62.5(5) . . . . ?
C33 C32 C36 F32 -117.3(5) . . . . ?
O31 C32 C36 F33 -54.7(6) . . . . ?
C33 C32 C36 F33 125.5(5) . . . . ?
O35 C34 C37 F34 -99.2(5) . . . . ?
C33 C34 C37 F34 80.1(5) . . . . ?
O35 C34 C37 F36 140.4(4) . . . . ?
C33 C34 C37 F36 -40.3(6) . . . . ?
O35 C34 C37 F35 21.6(6) . . . . ?
C33 C34 C37 F35 -159.0(4) . . . . ?
O55 Mn1 O51 C52 1.3(4) . . . . ?
O35 Mn1 O51 C52 -80.3(4) . . . . ?
O31 Mn1 O51 C52 -157.3(4) . . . . ?
N18 Mn1 O51 C52 109.0(4) . . . . ?
N11 Mn1 O51 C52 93.4(5) . . . . ?
Mn1 O51 C52 C53 1.7(8) . . . . ?
Mn1 O51 C52 C56 -175.8(3) . . . . ?
O51 C52 C53 C54 -3.3(9) . . . . ?
C56 C52 C53 C54 174.1(5) . . . . ?
C52 C53 C54 O55 0.3(8) . . . . ?
C52 C53 C54 C57 -176.6(5) . . . . ?
C53 C54 O55 Mn1 4.0(7) . . . . ?
C57 C54 O55 Mn1 -179.1(3) . . . . ?
O35 Mn1 O55 C54 112.3(4) . . . . ?
O51 Mn1 O55 C54 -4.0(4) . . . . ?
O31 Mn1 O55 C54 49.7(5) . . . . ?
N18 Mn1 O55 C54 -83.9(4) . . . . ?
N11 Mn1 O55 C54 -157.5(4) . . . . ?
O51 C52 C56 F53 66.9(6) . . . . ?
C53 C52 C56 F53 -110.9(6) . . . . ?
O51 C52 C56 F51 -169.5(5) . . . . ?
C53 C52 C56 F51 12.8(8) . . . . ?
O51 C52 C56 F52 -52.0(6) . . . . ?
C53 C52 C56 F52 130.3(5) . . . . ?
O55 C54 C57 F56B -90.3(19) . . . . ?
C53 C54 C57 F56B 87.0(18) . . . . ?
O55 C54 C57 F56A 131(3) . . . . ?
C53 C54 C57 F56A -52(3) . . . . ?
O55 C54 C57 F54B 154.2(17) . . . . ?
C53 C54 C57 F54B -28.5(18) . . . . ?
O55 C54 C57 F55A -106(2) . . . . ?
C53 C54 C57 F55A 71(2) . . . . ?
O55 C54 C57 F55B 39(3) . . . . ?
C53 C54 C57 F55B -144(3) . . . . ?
O55 C54 C57 F54A 0(2) . . . . ?
C53 C54 C57 F54A 177(2) . . . . ?
N28 S21 S22 N29 2.1(2) . . . . ?
O41 Mn2 N21 C22 -83.6(3) . . . . ?
O45 Mn2 N21 C22 -1.1(3) . . . . ?
O61 Mn2 N21 C22 164.7(4) . . . . ?
O65 Mn2 N21 C22 82.3(3) . . . . ?
N28 Mn2 N21 C22 -176.1(4) . . . . ?
O41 Mn2 N21 C26 95.6(3) . . . . ?
O45 Mn2 N21 C26 178.0(3) . . . . ?
O61 Mn2 N21 C26 -16.2(6) . . . . ?
O65 Mn2 N21 C26 -98.6(3) . . . . ?
N28 Mn2 N21 C26 3.1(3) . . . . ?
C26 N21 C22 C23 0.0(6) . . . . ?
Mn2 N21 C22 C23 179.1(3) . . . . ?
N21 C22 C23 C24 1.6(7) . . . . ?
N21 C22 C23 Br2 -177.6(3) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
Br2 C23 C24 C25 177.5(3) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C22 N21 C26 C25 -1.5(6) . . . . ?
Mn2 N21 C26 C25 179.3(3) . . . . ?
C22 N21 C26 C27 177.4(4) . . . . ?
Mn2 N21 C26 C27 -1.7(5) . . . . ?
C24 C25 C26 N21 1.4(7) . . . . ?
C24 C25 C26 C27 -177.5(4) . . . . ?
N21 C26 C27 N29 178.2(4) . . . . ?
C25 C26 C27 N29 -2.8(7) . . . . ?
N21 C26 C27 N28 -2.1(6) . . . . ?
C25 C26 C27 N28 176.9(4) . . . . ?
N29 C27 N28 S21 2.0(6) . . . . ?
C26 C27 N28 S21 -177.7(3) . . . . ?
N29 C27 N28 Mn2 -175.5(3) . . . . ?
C26 C27 N28 Mn2 4.8(5) . . . . ?
S22 S21 N28 C27 -2.4(3) . . . . ?
S22 S21 N28 Mn2 174.8(2) . . . . ?
O41 Mn2 N28 C27 -99.7(3) . . . . ?
O45 Mn2 N28 C27 -41.8(11) . . . . ?
O61 Mn2 N28 C27 169.9(3) . . . . ?
O65 Mn2 N28 C27 87.0(3) . . . . ?
N21 Mn2 N28 C27 -4.2(3) . . . . ?
O41 Mn2 N28 S21 83.2(3) . . . . ?
O45 Mn2 N28 S21 141.1(8) . . . . ?
O61 Mn2 N28 S21 -7.2(3) . . . . ?
O65 Mn2 N28 S21 -90.1(3) . . . . ?
N21 Mn2 N28 S21 178.7(3) . . . . ?
N28 C27 N29 S22 0.0(6) . . . . ?
C26 C27 N29 S22 179.7(3) . . . . ?
S21 S22 N29 C27 -1.5(3) . . . . ?
O45 Mn2 O41 C42 37.0(4) . . . . ?
O61 Mn2 O41 C42 -59.7(4) . . . . ?
O65 Mn2 O41 C42 8.6(7) . . . . ?
N21 Mn2 O41 C42 137.1(4) . . . . ?
N28 Mn2 O41 C42 -149.9(4) . . . . ?
Mn2 O41 C42 C43 -23.0(8) . . . . ?
Mn2 O41 C42 C46 159.1(4) . . . . ?
O41 C42 C43 C44 -6.0(9) . . . . ?
C46 C42 C43 C44 171.8(5) . . . . ?
C42 C43 C44 O45 1.9(9) . . . . ?
C42 C43 C44 C47 -177.2(5) . . . . ?
C43 C44 O45 Mn2 29.9(7) . . . . ?
C47 C44 O45 Mn2 -150.9(4) . . . . ?
O41 Mn2 O45 C44 -39.9(4) . . . . ?
O61 Mn2 O45 C44 49.5(4) . . . . ?
O65 Mn2 O45 C44 131.5(4) . . . . ?
N21 Mn2 O45 C44 -134.9(4) . . . . ?
N28 Mn2 O45 C44 -98.6(10) . . . . ?
O41 C42 C46 F41 -172.2(5) . . . . ?
C43 C42 C46 F41 9.7(8) . . . . ?
O41 C42 C46 F43 -48.3(7) . . . . ?
C43 C42 C46 F43 133.5(5) . . . . ?
O41 C42 C46 F42 67.6(6) . . . . ?
C43 C42 C46 F42 -110.6(6) . . . . ?
O45 C44 C47 F45B 172(2) . . . . ?
C43 C44 C47 F45B -8(2) . . . . ?
O45 C44 C47 F45A 15.3(16) . . . . ?
C43 C44 C47 F45A -165.4(15) . . . . ?
O45 C44 C47 F44B 33.3(17) . . . . ?
C43 C44 C47 F44B -147.4(16) . . . . ?
O45 C44 C47 F44A -108.8(10) . . . . ?
C43 C44 C47 F44A 70.5(11) . . . . ?
O45 C44 C47 F46A 135.5(6) . . . . ?
C43 C44 C47 F46A -45.2(8) . . . . ?
O45 C44 C47 F46B -73.5(12) . . . . ?
C43 C44 C47 F46B 105.8(12) . . . . ?
O41 Mn2 O61 C62 128.7(3) . . . . ?
O45 Mn2 O61 C62 47.3(3) . . . . ?
O65 Mn2 O61 C62 -34.4(3) . . . . ?
N21 Mn2 O61 C62 -118.6(4) . . . . ?
N28 Mn2 O61 C62 -137.0(3) . . . . ?
Mn2 O61 C62 C63 22.3(6) . . . . ?
Mn2 O61 C62 C66 -156.7(3) . . . . ?
O61 C62 C63 C64 4.2(8) . . . . ?
C66 C62 C63 C64 -176.9(4) . . . . ?
C62 C63 C64 O65 -0.8(8) . . . . ?
C62 C63 C64 C67 179.9(4) . . . . ?
C63 C64 O65 Mn2 -27.6(6) . . . . ?
C67 C64 O65 Mn2 151.8(3) . . . . ?
O41 Mn2 O65 C64 -32.8(6) . . . . ?
O45 Mn2 O65 C64 -61.1(3) . . . . ?
O61 Mn2 O65 C64 36.6(3) . . . . ?
N21 Mn2 O65 C64 -161.5(3) . . . . ?
N28 Mn2 O65 C64 125.2(3) . . . . ?
O61 C62 C66 F61 -56.3(6) . . . . ?
C63 C62 C66 F61 124.6(5) . . . . ?
O61 C62 C66 F62 63.2(5) . . . . ?
C63 C62 C66 F62 -115.8(5) . . . . ?
O61 C62 C66 F63 -176.6(4) . . . . ?
C63 C62 C66 F63 4.3(6) . . . . ?
O65 C64 C67 F66B -80.8(18) . . . . ?
C63 C64 C67 F66B 98.6(18) . . . . ?
O65 C64 C67 F64B 155.8(8) . . . . ?
C63 C64 C67 F64B -24.8(10) . . . . ?
O65 C64 C67 F66A 136.3(16) . . . . ?
C63 C64 C67 F66A -44.3(17) . . . . ?
O65 C64 C67 F64A -3.9(14) . . . . ?
C63 C64 C67 F64A 175.5(13) . . . . ?
O65 C64 C67 F65B 48.6(14) . . . . ?
C63 C64 C67 F65B -132.0(14) . . . . ?
O65 C64 C67 F65A -112.5(8) . . . . ?
C63 C64 C67 F65A 66.9(9) . . . . ?
