#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:08:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179095 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/57/4305790.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_4305790
loop_
_publ_author_name
'Andrew B. Jackson'
'Chetna Khosla'
'Peter S. White'
'Joseph L. Templeton'
_publ_contact_author_address
;
University of North Carolina-Chapel Hill, Chemistry
Kenan and Caudill Labs
CB#3290
Chapel Hill, NC, USA 27599
;
_publ_contact_author_email       joetemp@unc.edu
_publ_contact_author_name        'Joseph L. Templeton'
_publ_contact_author_phone       919-966-4575
_publ_section_title
;
Reduction of an η2-Iminoacyl Ligand to η2-Iminium Enabled by Adjacent
Carbon Monoxide Ligand Replacement with a Variable Electron Donor Alkyne
Ligand in a Cationic Tungsten(II) Bis(acetylacetonate) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8776
_journal_page_last               8787
_journal_paper_doi               10.1021/ic800738a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C26 H28 N O4 W, C32 H12 B F24'
_chemical_formula_sum            'C58 H40 B F24 N O4 W'
_chemical_formula_weight         1465.57
_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                111.900(2)
_cell_angle_beta                 99.667(2)
_cell_angle_gamma                99.845(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9884(4)
_cell_length_b                   14.3778(5)
_cell_length_c                   17.9290(6)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.37
_cell_volume                     2960.84(18)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX Solver'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.073
_exptl_absorpt_correction_T_max  0.8195
_exptl_absorpt_correction_T_min  0.7462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.00117(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         10391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0611
_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)+(0.0497P)²+17.8529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                8498
_reflns_number_total             10391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800738a_si_002_2.cif
_cod_data_source_block           c06106
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2960.84(17)
_cod_database_code               4305790
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
W1 W 0.17072(3) 0.49495(2) 0.22194(2) 0.04436(14) Uani 1 1 d . . .
C1 C -0.0113(9) 0.5676(11) 0.3194(9) 0.121(5) Uani 1 1 d . . .
H1A H -0.0342 0.5401 0.3581 0.181 Uiso 1 1 calc R . .
H1B H -0.0686 0.5392 0.2678 0.181 Uiso 1 1 calc R . .
H1C H 0.0030 0.6434 0.3446 0.181 Uiso 1 1 calc R . .
N2 N 0.0814(7) 0.5398(6) 0.3022(5) 0.066(2) Uani 1 1 d . . .
C3 C 0.1662(8) 0.5321(6) 0.3433(5) 0.061(2) Uani 1 1 d . . .
C4 C 0.2051(9) 0.5470(7) 0.4293(5) 0.068(3) Uani 1 1 d . . .
C5 C 0.2941(9) 0.5113(10) 0.4493(7) 0.090(4) Uani 1 1 d . . .
H5 H 0.3296 0.4807 0.4076 0.108 Uiso 1 1 calc R . .
C6 C 0.3317(11) 0.5195(13) 0.5286(8) 0.121(6) Uani 1 1 d . . .
H6 H 0.3931 0.4957 0.5423 0.146 Uiso 1 1 calc R . .
C7 C 0.2782(15) 0.5633(13) 0.5875(8) 0.127(7) Uani 1 1 d . . .
H7 H 0.3018 0.5662 0.6417 0.152 Uiso 1 1 calc R . .
C8 C 0.1903(16) 0.6035(10) 0.5712(7) 0.122(6) Uani 1 1 d . . .
H8 H 0.1576 0.6371 0.6139 0.146 Uiso 1 1 calc R . .
C9 C 0.1526(12) 0.5926(8) 0.4902(6) 0.096(4) Uani 1 1 d . . .
H9 H 0.0911 0.6162 0.4763 0.115 Uiso 1 1 calc R . .
C10 C 0.2055(6) 0.6356(6) 0.2202(5) 0.0448(19) Uani 1 1 d . . .
H10 H 0.1760 0.6790 0.1984 0.054 Uiso 1 1 calc R . .
C11 C 0.2909(6) 0.6325(6) 0.2660(4) 0.0432(18) Uani 1 1 d . . .
C12 C 0.3979(6) 0.6921(5) 0.3129(4) 0.0376(17) Uani 1 1 d . . .
C13 C 0.4682(6) 0.6568(6) 0.3577(5) 0.0428(18) Uani 1 1 d . . .
H13 H 0.4440 0.5907 0.3580 0.051 Uiso 1 1 calc R . .
C14 C 0.5710(7) 0.7148(6) 0.4012(5) 0.049(2) Uani 1 1 d . . .
H14 H 0.6173 0.6887 0.4308 0.059 Uiso 1 1 calc R . .
C15 C 0.6075(7) 0.8111(6) 0.4022(5) 0.049(2) Uani 1 1 d . . .
H15 H 0.6790 0.8513 0.4322 0.059 Uiso 1 1 calc R . .
C16 C 0.5401(7) 0.8490(6) 0.3596(5) 0.053(2) Uani 1 1 d . . .
H16 H 0.5655 0.9157 0.3608 0.064 Uiso 1 1 calc R . .
C17 C 0.4363(7) 0.7913(6) 0.3152(5) 0.0463(19) Uani 1 1 d . . .
H17 H 0.3906 0.8185 0.2861 0.056 Uiso 1 1 calc R . .
O18 O 0.3026(5) 0.4410(4) 0.2580(4) 0.073(2) Uani 1 1 d . . .
C19 C 0.3578(9) 0.3854(7) 0.2111(7) 0.082(3) Uani 1 1 d . . .
C20 C 0.3442(9) 0.3547(9) 0.1243(7) 0.082(3) Uani 1 1 d . . .
H20 H 0.3897 0.3154 0.0978 0.098 Uiso 1 1 calc R . .
C21 C 0.2670(9) 0.3796(7) 0.0766(6) 0.067(3) Uani 1 1 d . . .
O22 O 0.2059(4) 0.4314(4) 0.1098(4) 0.0519(14) Uani 1 1 d . . .
C23 C 0.4352(12) 0.3518(10) 0.2634(8) 0.143(7) Uani 1 1 d . . .
H23A H 0.4992 0.4094 0.2960 0.215 Uiso 1 1 calc R . .
H23B H 0.4569 0.2926 0.2269 0.215 Uiso 1 1 calc R . .
H23C H 0.3993 0.3316 0.3009 0.215 Uiso 1 1 calc R . .
C24 C 0.2555(8) 0.3432(7) -0.0121(5) 0.063(2) Uani 1 1 d . . .
H24A H 0.1799 0.3073 -0.0417 0.094 Uiso 1 1 calc R . .
H24B H 0.3010 0.2952 -0.0290 0.094 Uiso 1 1 calc R . .
H24C H 0.2780 0.4023 -0.0256 0.094 Uiso 1 1 calc R . .
O25 O 0.0988(5) 0.3419(4) 0.1924(3) 0.0524(14) Uani 1 1 d . . .
C26 C 0.0261(9) 0.2772(8) 0.1353(7) 0.073(3) Uani 1 1 d . . .
C27 C -0.0420(9) 0.3011(9) 0.0781(7) 0.082(3) Uani 1 1 d . . .
H27 H -0.0952 0.2456 0.0335 0.099 Uiso 1 1 calc R . .
C28 C -0.0349(9) 0.4052(9) 0.0839(7) 0.087(4) Uani 1 1 d . . .
O29 O 0.0290(4) 0.4837(4) 0.1383(3) 0.0453(13) Uani 1 1 d . . .
C30 C 0.0070(7) 0.1655(6) 0.1261(6) 0.059(2) Uani 1 1 d . . .
H30A H 0.0730 0.1423 0.1203 0.088 Uiso 1 1 calc R . .
H30B H -0.0518 0.1211 0.0767 0.088 Uiso 1 1 calc R . .
H30C H -0.0126 0.1614 0.1755 0.088 Uiso 1 1 calc R . .
C31 C -0.1149(8) 0.4192(8) 0.0205(6) 0.081(3) Uani 1 1 d . . .
H31A H -0.1490 0.4735 0.0489 0.121 Uiso 1 1 calc R . .
H31B H -0.1704 0.3539 -0.0122 0.121 Uiso 1 1 calc R . .
H31C H -0.0776 0.4394 -0.0163 0.121 Uiso 1 1 calc R . .
B40 B 0.7606(6) 0.9963(6) 0.2384(5) 0.0306(17) Uani 1 1 d . . .
C41 C 0.7021(6) 0.8720(5) 0.2081(4) 0.0333(16) Uani 1 1 d . . .
C42 C 0.7491(6) 0.8079(5) 0.2376(4) 0.0392(17) Uani 1 1 d . . .
H42 H 0.8206 0.8347 0.2723 0.047 Uiso 1 1 calc R . .
C43 C 0.6950(8) 0.7062(6) 0.2181(4) 0.049(2) Uani 1 1 d . . .
C44 C 0.5914(8) 0.6646(6) 0.1684(4) 0.052(2) Uani 1 1 d . . .
H44 H 0.5549 0.5948 0.1541 0.062 Uiso 1 1 calc R . .
C45 C 0.5416(7) 0.7266(6) 0.1397(4) 0.0445(19) Uani 1 1 d . . .
C46 C 0.5953(6) 0.8278(5) 0.1595(4) 0.0336(15) Uani 1 1 d . . .
H46 H 0.5585 0.8688 0.1394 0.040 Uiso 1 1 calc R . .
C47 C 0.7527(11) 0.6413(8) 0.2486(5) 0.076(3) Uani 1 1 d . . .
C48 C 0.4295(7) 0.6821(7) 0.0833(5) 0.056(2) Uani 1 1 d . . .
F41 F 0.8142(5) 0.6915(4) 0.3247(3) 0.0741(16) Uani 1 1 d . . .
F42 F 0.8111(8) 0.5979(6) 0.1993(4) 0.146(4) Uani 1 1 d . . .
F43 F 0.6836(8) 0.5614(5) 0.2520(4) 0.130(3) Uani 1 1 d . . .
F44 F 0.3726(5) 0.6069(4) 0.0956(4) 0.094(2) Uani 1 1 d . . .
F45 F 0.4327(5) 0.6381(7) 0.0043(3) 0.122(3) Uani 1 1 d . . .
F46 F 0.3721(4) 0.7514(4) 0.0900(4) 0.0774(17) Uani 1 1 d . . .
C51 C 0.7192(5) 1.0533(5) 0.3210(4) 0.0303(15) Uani 1 1 d . . .
C52 C 0.7708(6) 1.0649(5) 0.4006(4) 0.0337(16) Uani 1 1 d . . .
H52 H 0.8357 1.0435 0.4072 0.040 Uiso 1 1 calc R . .
C53 C 0.7316(6) 1.1062(5) 0.4699(4) 0.0370(16) Uani 1 1 d . . .
C54 C 0.6362(6) 1.1382(5) 0.4632(4) 0.0401(17) Uani 1 1 d . . .
H54 H 0.6090 1.1673 0.5104 0.048 Uiso 1 1 calc R . .
C55 C 0.5820(6) 1.1256(5) 0.3842(4) 0.0364(16) Uani 1 1 d . . .
C56 C 0.6231(5) 1.0852(5) 0.3165(4) 0.0345(16) Uani 1 1 d . . .
H56 H 0.5844 1.0786 0.2641 0.041 Uiso 1 1 calc R . .
C57 C 0.7923(7) 1.1193(6) 0.5525(5) 0.048(2) Uani 1 1 d . . .
C58 C 0.4773(6) 1.1560(6) 0.3762(5) 0.0448(19) Uani 1 1 d . . .
F51 F 0.8665(8) 1.0751(10) 0.5517(4) 0.193(6) Uani 1 1 d . . .
F52 F 0.7316(7) 1.0824(8) 0.5913(5) 0.137(3) Uani 1 1 d . . .
F53 F 0.8282(8) 1.2131(5) 0.6056(4) 0.153(4) Uani 1 1 d . . .
F54 F 0.4038(4) 1.1039(5) 0.3999(4) 0.0789(16) Uani 1 1 d . . .
F55 F 0.4865(4) 1.2549(4) 0.4221(3) 0.0668(14) Uani 1 1 d . . .
F56 F 0.4295(4) 1.1373(5) 0.2983(3) 0.0837(19) Uani 1 1 d . . .
C61 C 0.7273(5) 1.0390(5) 0.1676(4) 0.0296(14) Uani 1 1 d . . .
C62 C 0.7369(5) 1.1457(5) 0.1917(4) 0.0333(15) Uani 1 1 d . . .
H62 H 0.7584 1.1906 0.2492 0.040 Uiso 1 1 calc R . .
C63 C 0.7160(6) 1.1873(5) 0.1338(4) 0.0417(18) Uani 1 1 d . . .
C64 C 0.6842(6) 1.1255(6) 0.0497(4) 0.0407(17) Uani 1 1 d . . .
H64 H 0.6696 1.1543 0.0104 0.049 Uiso 1 1 calc R . .
C65 C 0.6741(5) 1.0196(5) 0.0242(4) 0.0324(15) Uani 1 1 d . . .
C66 C 0.6969(5) 0.9784(5) 0.0824(4) 0.0280(14) Uani 1 1 d . . .
H66 H 0.6914 0.9062 0.0631 0.034 Uiso 1 1 calc R . .
C67 C 0.7251(10) 1.3022(7) 0.1647(6) 0.068(3) Uani 1 1 d . . .
C68 C 0.6394(6) 0.9495(6) -0.0662(4) 0.0428(18) Uani 1 1 d . . .
F61 F 0.8110(5) 1.3576(3) 0.2280(3) 0.0759(16) Uani 1 1 d . . .
F62 F 0.6410(6) 1.3252(5) 0.1945(5) 0.119(3) Uani 1 1 d . . .
F63 F 0.7289(9) 1.3379(4) 0.1089(4) 0.144(4) Uani 1 1 d . . .
F64 F 0.6023(7) 0.9938(4) -0.1134(3) 0.108(3) Uani 1 1 d . . .
F65 F 0.5624(5) 0.8660(4) -0.0835(3) 0.0738(16) Uani 1 1 d . . .
F66 F 0.7185(5) 0.9128(5) -0.0945(3) 0.095(2) Uani 1 1 d . . .
C71 C 0.8926(5) 1.0187(5) 0.2589(4) 0.0335(16) Uani 1 1 d . . .
C72 C 0.9445(6) 0.9510(6) 0.2099(5) 0.0444(19) Uani 1 1 d . . .
H72 H 0.9021 0.8883 0.1651 0.053 Uiso 1 1 calc R . .
C73 C 1.0565(6) 0.9732(7) 0.2252(6) 0.057(2) Uani 1 1 d . . .
C74 C 1.1204(6) 1.0639(6) 0.2880(5) 0.053(2) Uani 1 1 d . . .
H74 H 1.1969 1.0778 0.2985 0.064 Uiso 1 1 calc R . .
C75 C 1.0730(6) 1.1344(6) 0.3357(5) 0.0425(18) Uani 1 1 d . . .
C76 C 0.9601(5) 1.1106(5) 0.3217(4) 0.0372(16) Uani 1 1 d . . .
H76 H 0.9284 1.1590 0.3565 0.045 Uiso 1 1 calc R . .
C77 C 1.1058(8) 0.8981(10) 0.1704(10) 0.109(6) Uani 1 1 d . . .
C78 C 1.1395(7) 1.2320(7) 0.4046(6) 0.065(3) Uani 1 1 d . . .
F71 F 1.1052(7) 0.9091(7) 0.1003(6) 0.156(4) Uani 1 1 d . . .
F72 F 1.0521(5) 0.8007(5) 0.1425(7) 0.169(5) Uani 1 1 d . . .
F73 F 1.2089(5) 0.9088(6) 0.2013(6) 0.150(4) Uani 1 1 d . . .
F74 F 1.2393(4) 1.2591(4) 0.4004(4) 0.095(2) Uani 1 1 d . . .
F75 F 1.1505(7) 1.2275(6) 0.4789(4) 0.137(3) Uani 1 1 d . . .
F76 F 1.0977(4) 1.3111(4) 0.4120(5) 0.105(3) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
W W -0.8490 6.8722 '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
N2 W1 C10 91.5(3) . . ?
N2 W1 O22 158.3(3) . . ?
C10 W1 O22 90.1(3) . . ?
N2 W1 C3 36.4(3) . . ?
C10 W1 C3 101.7(3) . . ?
O22 W1 C3 162.1(3) . . ?
N2 W1 O25 90.0(3) . . ?
C10 W1 O25 162.6(3) . . ?
O22 W1 O25 82.2(2) . . ?
C3 W1 O25 89.8(3) . . ?
N2 W1 C11 99.1(3) . . ?
C10 W1 C11 36.5(3) . . ?
O22 W1 C11 95.1(3) . . ?
C3 W1 C11 86.8(3) . . ?
O25 W1 C11 159.5(3) . . ?
N2 W1 O18 117.5(3) . . ?
C10 W1 O18 116.5(3) . . ?
O22 W1 O18 80.8(2) . . ?
C3 W1 O18 81.9(3) . . ?
O25 W1 O18 77.8(2) . . ?
C11 W1 O18 81.7(3) . . ?
N2 W1 O29 81.2(3) . . ?
C10 W1 O29 79.5(2) . . ?
O22 W1 O29 77.9(2) . . ?
C3 W1 O29 117.3(3) . . ?
O25 W1 O29 83.5(2) . . ?
C11 W1 O29 115.9(2) . . ?
O18 W1 O29 153.3(2) . . ?
C3 N2 C1 135.7(10) . . ?
C3 N2 W1 74.5(6) . . ?
C1 N2 W1 149.9(9) . . ?
N2 C3 C4 134.5(10) . . ?
N2 C3 W1 69.1(5) . . ?
C4 C3 W1 156.3(9) . . ?
C5 C4 C9 120.1(10) . . ?
C5 C4 C3 118.4(10) . . ?
C9 C4 C3 121.4(11) . . ?
C6 C5 C4 120.9(14) . . ?
C5 C6 C7 118.3(15) . . ?
C6 C7 C8 122.9(12) . . ?
C9 C8 C7 117.7(14) . . ?
C8 C9 C4 120.0(14) . . ?
C11 C10 W1 74.9(5) . . ?
C10 C11 C12 142.1(8) . . ?
C10 C11 W1 68.6(5) . . ?
C12 C11 W1 149.2(6) . . ?
C13 C12 C17 117.5(7) . . ?
C13 C12 C11 122.8(7) . . ?
C17 C12 C11 119.7(7) . . ?
C14 C13 C12 121.7(7) . . ?
C13 C14 C15 120.1(8) . . ?
C14 C15 C16 119.8(8) . . ?
C15 C16 C17 120.9(8) . . ?
C16 C17 C12 120.0(8) . . ?
C19 O18 W1 128.9(6) . . ?
O18 C19 C20 126.7(9) . . ?
O18 C19 C23 109.5(10) . . ?
C20 C19 C23 123.7(10) . . ?
C21 C20 C19 122.7(10) . . ?
O22 C21 C20 120.2(10) . . ?
O22 C21 C24 120.1(9) . . ?
C20 C21 C24 119.7(10) . . ?
C21 O22 W1 140.6(7) . . ?
C26 O25 W1 132.8(7) . . ?
O25 C26 C27 123.1(10) . . ?
O25 C26 C30 117.7(10) . . ?
C27 C26 C30 119.1(10) . . ?
C26 C27 C28 123.6(9) . . ?
O29 C28 C27 125.2(9) . . ?
O29 C28 C31 117.0(10) . . ?
C27 C28 C31 117.8(9) . . ?
C28 O29 W1 128.0(6) . . ?
C61 B40 C51 111.7(5) . . ?
C61 B40 C71 105.3(6) . . ?
C51 B40 C71 112.2(5) . . ?
C61 B40 C41 112.9(5) . . ?
C51 B40 C41 103.4(5) . . ?
C71 B40 C41 111.6(5) . . ?
C42 C41 C46 115.3(6) . . ?
C42 C41 B40 122.8(6) . . ?
C46 C41 B40 121.4(6) . . ?
C43 C42 C41 122.4(7) . . ?
C44 C43 C42 120.7(7) . . ?
C44 C43 C47 120.2(8) . . ?
C42 C43 C47 119.1(9) . . ?
C43 C44 C45 118.4(7) . . ?
C44 C45 C46 120.8(7) . . ?
C44 C45 C48 119.5(7) . . ?
C46 C45 C48 119.6(7) . . ?
C45 C46 C41 122.4(7) . . ?
F41 C47 F42 108.8(10) . . ?
F41 C47 F43 103.9(7) . . ?
F42 C47 F43 105.3(8) . . ?
F41 C47 C43 113.9(7) . . ?
F42 C47 C43 111.9(7) . . ?
F43 C47 C43 112.3(10) . . ?
F44 C48 F46 106.7(8) . . ?
F44 C48 F45 104.2(7) . . ?
F46 C48 F45 107.9(8) . . ?
F44 C48 C45 112.9(8) . . ?
F46 C48 C45 113.7(7) . . ?
F45 C48 C45 110.8(8) . . ?
C56 C51 C52 114.7(6) . . ?
C56 C51 B40 122.2(6) . . ?
C52 C51 B40 122.8(6) . . ?
C53 C52 C51 123.2(6) . . ?
C52 C53 C54 120.5(6) . . ?
C52 C53 C57 120.3(7) . . ?
C54 C53 C57 119.2(7) . . ?
C53 C54 C55 117.4(6) . . ?
C56 C55 C54 120.9(7) . . ?
C56 C55 C58 121.5(6) . . ?
C54 C55 C58 117.6(6) . . ?
C55 C56 C51 123.2(6) . . ?
F51 C57 F53 108.9(9) . . ?
F51 C57 F52 103.7(9) . . ?
F53 C57 F52 99.9(8) . . ?
F51 C57 C53 115.3(7) . . ?
F53 C57 C53 114.5(7) . . ?
F52 C57 C53 112.9(7) . . ?
F55 C58 F56 106.9(7) . . ?
F55 C58 F54 104.9(6) . . ?
F56 C58 F54 104.7(6) . . ?
F55 C58 C55 113.7(6) . . ?
F56 C58 C55 113.3(6) . . ?
F54 C58 C55 112.6(7) . . ?
C66 C61 C62 115.7(6) . . ?
C66 C61 B40 124.8(6) . . ?
C62 C61 B40 119.3(6) . . ?
C63 C62 C61 121.9(6) . . ?
C64 C63 C62 121.4(6) . . ?
C64 C63 C67 119.9(7) . . ?
C62 C63 C67 118.7(7) . . ?
C63 C64 C65 117.9(6) . . ?
C64 C65 C66 120.5(6) . . ?
C64 C65 C68 119.8(6) . . ?
C66 C65 C68 119.7(6) . . ?
C61 C66 C65 122.6(6) . . ?
F63 C67 F61 107.6(9) . . ?
F63 C67 F62 106.7(9) . . ?
F61 C67 F62 104.8(8) . . ?
F63 C67 C63 114.4(8) . . ?
F61 C67 C63 112.2(7) . . ?
F62 C67 C63 110.6(9) . . ?
F64 C68 F65 106.1(7) . . ?
F64 C68 F66 106.7(7) . . ?
F65 C68 F66 104.4(6) . . ?
F64 C68 C65 113.6(6) . . ?
F65 C68 C65 112.7(6) . . ?
F66 C68 C65 112.6(6) . . ?
C76 C71 C72 115.7(6) . . ?
C76 C71 B40 122.0(6) . . ?
C72 C71 B40 122.1(6) . . ?
C73 C72 C71 121.7(7) . . ?
C74 C73 C72 121.0(7) . . ?
C74 C73 C77 120.3(8) . . ?
C72 C73 C77 118.6(8) . . ?
C73 C74 C75 119.4(7) . . ?
C74 C75 C76 119.5(7) . . ?
C74 C75 C78 120.7(7) . . ?
C76 C75 C78 119.6(7) . . ?
C71 C76 C75 122.7(7) . . ?
F72 C77 F73 110.0(12) . . ?
F72 C77 F71 101.5(12) . . ?
F73 C77 F71 103.2(11) . . ?
F72 C77 C73 114.5(10) . . ?
F73 C77 C73 114.7(10) . . ?
F71 C77 C73 111.7(13) . . ?
F74 C78 F76 107.2(8) . . ?
F74 C78 F75 103.7(8) . . ?
F76 C78 F75 104.9(9) . . ?
F74 C78 C75 114.6(8) . . ?
F76 C78 C75 112.9(7) . . ?
F75 C78 C75 112.7(8) . . ?
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
W1 N2 1.990(8) . ?
W1 C10 2.008(8) . ?
W1 O22 2.041(6) . ?
W1 C3 2.052(9) . ?
W1 O25 2.064(5) . ?
W1 C11 2.082(8) . ?
W1 O18 2.101(5) . ?
W1 O29 2.110(5) . ?
C1 N2 1.379(13) . ?
N2 C3 1.264(12) . ?
C3 C4 1.461(12) . ?
C4 C5 1.389(16) . ?
C4 C9 1.399(15) . ?
C5 C6 1.377(14) . ?
C6 C7 1.38(2) . ?
C7 C8 1.40(2) . ?
C8 C9 1.392(16) . ?
C10 C11 1.282(10) . ?
C11 C12 1.427(10) . ?
C12 C13 1.398(10) . ?
C12 C17 1.411(10) . ?
C13 C14 1.368(10) . ?
C14 C15 1.376(11) . ?
C15 C16 1.376(12) . ?
C16 C17 1.381(11) . ?
O18 C19 1.326(13) . ?
C19 C20 1.420(15) . ?
C19 C23 1.519(13) . ?
C20 C21 1.390(14) . ?
C21 O22 1.252(11) . ?
C21 C24 1.449(13) . ?
O25 C26 1.212(11) . ?
C26 C27 1.420(15) . ?
C26 C30 1.522(13) . ?
C27 C28 1.446(15) . ?
C28 O29 1.225(11) . ?
C28 C31 1.503(13) . ?
B40 C61 1.633(10) . ?
B40 C51 1.633(10) . ?
B40 C71 1.639(10) . ?
B40 C41 1.655(10) . ?
C41 C42 1.397(9) . ?
C41 C46 1.402(9) . ?
C42 C43 1.392(10) . ?
C43 C44 1.373(12) . ?
C43 C47 1.487(12) . ?
C44 C45 1.381(11) . ?
C45 C46 1.384(10) . ?
C45 C48 1.503(11) . ?
C47 F41 1.313(11) . ?
C47 F42 1.313(12) . ?
C47 F43 1.360(13) . ?
C48 F44 1.314(9) . ?
C48 F46 1.326(11) . ?
C48 F45 1.330(10) . ?
C51 C56 1.401(9) . ?
C51 C52 1.405(9) . ?
C52 C53 1.385(10) . ?
C53 C54 1.396(10) . ?
C53 C57 1.483(10) . ?
C54 C55 1.401(10) . ?
C55 C56 1.377(10) . ?
C55 C58 1.499(10) . ?
C57 F51 1.242(10) . ?
C57 F53 1.272(10) . ?
C57 F52 1.306(10) . ?
C58 F55 1.322(9) . ?
C58 F56 1.334(9) . ?
C58 F54 1.335(9) . ?
C61 C66 1.391(9) . ?
C61 C62 1.406(9) . ?
C62 C63 1.392(10) . ?
C63 C64 1.378(10) . ?
C63 C67 1.509(11) . ?
C64 C65 1.392(10) . ?
C65 C66 1.395(9) . ?
C65 C68 1.492(9) . ?
C67 F63 1.286(11) . ?
C67 F61 1.328(11) . ?
C67 F62 1.333(12) . ?
C68 F64 1.313(9) . ?
C68 F65 1.321(9) . ?
C68 F66 1.323(9) . ?
C71 C76 1.395(9) . ?
C71 C72 1.399(10) . ?
C72 C73 1.392(10) . ?
C73 C74 1.370(11) . ?
C73 C77 1.483(12) . ?
C74 C75 1.372(11) . ?
C75 C76 1.404(10) . ?
C75 C78 1.475(11) . ?
C77 F72 1.313(14) . ?
C77 F73 1.319(13) . ?
C77 F71 1.323(19) . ?
C78 F74 1.312(10) . ?
C78 F76 1.314(11) . ?
C78 F75 1.342(12) . ?
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
C10 W1 N2 C3 -107.8(5) . . . . ?
O22 W1 N2 C3 158.1(6) . . . . ?
O25 W1 N2 C3 89.6(5) . . . . ?
C11 W1 N2 C3 -71.9(6) . . . . ?
O18 W1 N2 C3 13.4(6) . . . . ?
O29 W1 N2 C3 173.0(5) . . . . ?
C10 W1 N2 C1 71.3(16) . . . . ?
O22 W1 N2 C1 -23(2) . . . . ?
C3 W1 N2 C1 179.1(18) . . . . ?
O25 W1 N2 C1 -91.3(16) . . . . ?
C11 W1 N2 C1 107.2(16) . . . . ?
O18 W1 N2 C1 -167.6(15) . . . . ?
O29 W1 N2 C1 -7.9(16) . . . . ?
C1 N2 C3 C4 2(2) . . . . ?
W1 N2 C3 C4 -178.9(11) . . . . ?
C1 N2 C3 W1 -179.3(13) . . . . ?
C10 W1 C3 N2 76.4(6) . . . . ?
O22 W1 C3 N2 -153.4(8) . . . . ?
O25 W1 C3 N2 -90.3(5) . . . . ?
C11 W1 C3 N2 109.9(5) . . . . ?
O18 W1 C3 N2 -168.1(5) . . . . ?
O29 W1 C3 N2 -7.7(6) . . . . ?
N2 W1 C3 C4 178.1(19) . . . . ?
C10 W1 C3 C4 -105.5(16) . . . . ?
O22 W1 C3 C4 25(2) . . . . ?
O25 W1 C3 C4 87.7(16) . . . . ?
C11 W1 C3 C4 -72.0(16) . . . . ?
O18 W1 C3 C4 10.0(16) . . . . ?
O29 W1 C3 C4 170.3(15) . . . . ?
N2 C3 C4 C5 167.2(10) . . . . ?
W1 C3 C4 C5 -10(2) . . . . ?
N2 C3 C4 C9 -10.6(16) . . . . ?
W1 C3 C4 C9 171.9(13) . . . . ?
C9 C4 C5 C6 0.4(15) . . . . ?
C3 C4 C5 C6 -177.5(9) . . . . ?
C4 C5 C6 C7 0.6(18) . . . . ?
C5 C6 C7 C8 -3(2) . . . . ?
C6 C7 C8 C9 4(2) . . . . ?
C7 C8 C9 C4 -2.8(19) . . . . ?
C5 C4 C9 C8 0.8(16) . . . . ?
C3 C4 C9 C8 178.5(10) . . . . ?
N2 W1 C10 C11 103.3(5) . . . . ?
O22 W1 C10 C11 -98.4(5) . . . . ?
C3 W1 C10 C11 68.0(6) . . . . ?
O25 W1 C10 C11 -161.8(7) . . . . ?
O18 W1 C10 C11 -18.7(6) . . . . ?
O29 W1 C10 C11 -176.0(5) . . . . ?
W1 C10 C11 C12 178.8(11) . . . . ?
N2 W1 C11 C10 -80.2(5) . . . . ?
O22 W1 C11 C10 83.3(5) . . . . ?
C3 W1 C11 C10 -114.6(6) . . . . ?
O25 W1 C11 C10 164.6(6) . . . . ?
O18 W1 C11 C10 163.2(5) . . . . ?
O29 W1 C11 C10 4.4(6) . . . . ?
N2 W1 C11 C12 101.3(11) . . . . ?
C10 W1 C11 C12 -178.5(14) . . . . ?
O22 W1 C11 C12 -95.2(11) . . . . ?
C3 W1 C11 C12 66.9(11) . . . . ?
O25 W1 C11 C12 -14.0(16) . . . . ?
O18 W1 C11 C12 -15.3(11) . . . . ?
O29 W1 C11 C12 -174.2(10) . . . . ?
C10 C11 C12 C13 178.8(10) . . . . ?
W1 C11 C12 C13 -3.4(15) . . . . ?
C10 C11 C12 C17 -1.2(15) . . . . ?
W1 C11 C12 C17 176.5(8) . . . . ?
C17 C12 C13 C14 -1.0(11) . . . . ?
C11 C12 C13 C14 179.0(7) . . . . ?
C12 C13 C14 C15 0.5(12) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C14 C15 C16 C17 -0.5(12) . . . . ?
C15 C16 C17 C12 -0.1(12) . . . . ?
C13 C12 C17 C16 0.8(11) . . . . ?
C11 C12 C17 C16 -179.2(7) . . . . ?
N2 W1 O18 C19 162.5(8) . . . . ?
C10 W1 O18 C19 -90.4(9) . . . . ?
O22 W1 O18 C19 -5.0(8) . . . . ?
C3 W1 O18 C19 170.5(9) . . . . ?
O25 W1 O18 C19 79.0(8) . . . . ?
C11 W1 O18 C19 -101.5(9) . . . . ?
O29 W1 O18 C19 32.3(12) . . . . ?
W1 O18 C19 C20 4.4(16) . . . . ?
W1 O18 C19 C23 -171.7(8) . . . . ?
O18 C19 C20 C21 -0.8(19) . . . . ?
C23 C19 C20 C21 174.8(12) . . . . ?
C19 C20 C21 O22 0.1(17) . . . . ?
C19 C20 C21 C24 -178.3(10) . . . . ?
C20 C21 O22 W1 -3.9(15) . . . . ?
C24 C21 O22 W1 174.5(6) . . . . ?
N2 W1 O22 C21 -143.4(10) . . . . ?
C10 W1 O22 C21 122.2(9) . . . . ?
C3 W1 O22 C21 -9.4(15) . . . . ?
O25 W1 O22 C21 -73.5(9) . . . . ?
C11 W1 O22 C21 86.0(9) . . . . ?
O18 W1 O22 C21 5.3(9) . . . . ?
O29 W1 O22 C21 -158.5(9) . . . . ?
N2 W1 O25 C26 99.2(9) . . . . ?
C10 W1 O25 C26 4.1(14) . . . . ?
O22 W1 O25 C26 -60.4(8) . . . . ?
C3 W1 O25 C26 135.6(9) . . . . ?
C11 W1 O25 C26 -144.0(9) . . . . ?
O18 W1 O25 C26 -142.6(9) . . . . ?
O29 W1 O25 C26 18.1(8) . . . . ?
W1 O25 C26 C27 -11.1(15) . . . . ?
W1 O25 C26 C30 169.9(6) . . . . ?
O25 C26 C27 C28 -2.7(18) . . . . ?
C30 C26 C27 C28 176.3(10) . . . . ?
C26 C27 C28 O29 -1(2) . . . . ?
C26 C27 C28 C31 -177.9(11) . . . . ?
C27 C28 O29 W1 16.3(18) . . . . ?
C31 C28 O29 W1 -166.4(7) . . . . ?
N2 W1 O29 C28 -111.1(10) . . . . ?
C10 W1 O29 C28 155.7(10) . . . . ?
O22 W1 O29 C28 63.3(9) . . . . ?
C3 W1 O29 C28 -106.4(10) . . . . ?
O25 W1 O29 C28 -20.1(9) . . . . ?
C11 W1 O29 C28 153.1(9) . . . . ?
O18 W1 O29 C28 25.7(12) . . . . ?
C61 B40 C41 C42 150.9(6) . . . . ?
C51 B40 C41 C42 -88.2(7) . . . . ?
C71 B40 C41 C42 32.5(9) . . . . ?
C61 B40 C41 C46 -37.9(9) . . . . ?
C51 B40 C41 C46 83.0(7) . . . . ?
C71 B40 C41 C46 -156.3(6) . . . . ?
C46 C41 C42 C43 1.9(10) . . . . ?
B40 C41 C42 C43 173.6(7) . . . . ?
C41 C42 C43 C44 -0.2(12) . . . . ?
C41 C42 C43 C47 177.0(7) . . . . ?
C42 C43 C44 C45 -1.3(12) . . . . ?
C47 C43 C44 C45 -178.5(8) . . . . ?
C43 C44 C45 C46 1.0(12) . . . . ?
C43 C44 C45 C48 178.2(7) . . . . ?
C44 C45 C46 C41 0.8(11) . . . . ?
C48 C45 C46 C41 -176.4(7) . . . . ?
C42 C41 C46 C45 -2.2(10) . . . . ?
B40 C41 C46 C45 -174.0(7) . . . . ?
C44 C43 C47 F41 -142.9(9) . . . . ?
C42 C43 C47 F41 39.9(13) . . . . ?
C44 C43 C47 F42 93.1(12) . . . . ?
C42 C43 C47 F42 -84.1(11) . . . . ?
C44 C43 C47 F43 -25.1(11) . . . . ?
C42 C43 C47 F43 157.6(7) . . . . ?
C44 C45 C48 F44 28.8(12) . . . . ?
C46 C45 C48 F44 -154.0(8) . . . . ?
C44 C45 C48 F46 150.6(8) . . . . ?
C46 C45 C48 F46 -32.2(10) . . . . ?
C44 C45 C48 F45 -87.7(10) . . . . ?
C46 C45 C48 F45 89.6(10) . . . . ?
C61 B40 C51 C56 33.3(9) . . . . ?
C71 B40 C51 C56 151.2(6) . . . . ?
C41 B40 C51 C56 -88.4(7) . . . . ?
C61 B40 C51 C52 -153.1(6) . . . . ?
C71 B40 C51 C52 -35.2(9) . . . . ?
C41 B40 C51 C52 85.2(7) . . . . ?
C56 C51 C52 C53 -1.0(10) . . . . ?
B40 C51 C52 C53 -175.0(6) . . . . ?
C51 C52 C53 C54 0.4(11) . . . . ?
C51 C52 C53 C57 -178.0(7) . . . . ?
C52 C53 C54 C55 0.8(11) . . . . ?
C57 C53 C54 C55 179.2(7) . . . . ?
C53 C54 C55 C56 -1.3(11) . . . . ?
C53 C54 C55 C58 177.7(7) . . . . ?
C54 C55 C56 C51 0.7(11) . . . . ?
C58 C55 C56 C51 -178.3(7) . . . . ?
C52 C51 C56 C55 0.5(10) . . . . ?
B40 C51 C56 C55 174.5(6) . . . . ?
C52 C53 C57 F51 -12.2(13) . . . . ?
C54 C53 C57 F51 169.4(10) . . . . ?
C52 C53 C57 F53 115.4(10) . . . . ?
C54 C53 C57 F53 -63.0(11) . . . . ?
C52 C53 C57 F52 -131.1(9) . . . . ?
C54 C53 C57 F52 50.5(11) . . . . ?
C56 C55 C58 F55 -120.7(8) . . . . ?
C54 C55 C58 F55 60.3(10) . . . . ?
C56 C55 C58 F56 1.7(11) . . . . ?
C54 C55 C58 F56 -177.4(7) . . . . ?
C56 C55 C58 F54 120.2(8) . . . . ?
C54 C55 C58 F54 -58.8(9) . . . . ?
C51 B40 C61 C66 -143.9(6) . . . . ?
C71 B40 C61 C66 94.2(7) . . . . ?
C41 B40 C61 C66 -27.9(9) . . . . ?
C51 B40 C61 C62 41.3(8) . . . . ?
C71 B40 C61 C62 -80.7(7) . . . . ?
C41 B40 C61 C62 157.3(6) . . . . ?
C66 C61 C62 C63 0.8(10) . . . . ?
B40 C61 C62 C63 176.1(7) . . . . ?
C61 C62 C63 C64 0.3(12) . . . . ?
C61 C62 C63 C67 178.3(8) . . . . ?
C62 C63 C64 C65 -0.3(12) . . . . ?
C67 C63 C64 C65 -178.3(8) . . . . ?
C63 C64 C65 C66 -0.7(11) . . . . ?
C63 C64 C65 C68 179.7(7) . . . . ?
C62 C61 C66 C65 -1.8(9) . . . . ?
B40 C61 C66 C65 -176.8(6) . . . . ?
C64 C65 C66 C61 1.9(10) . . . . ?
C68 C65 C66 C61 -178.5(6) . . . . ?
C64 C63 C67 F63 -17.0(14) . . . . ?
C62 C63 C67 F63 164.9(9) . . . . ?
C64 C63 C67 F61 -140.0(8) . . . . ?
C62 C63 C67 F61 42.0(12) . . . . ?
C64 C63 C67 F62 103.4(10) . . . . ?
C62 C63 C67 F62 -74.6(10) . . . . ?
C64 C65 C68 F64 -11.8(11) . . . . ?
C66 C65 C68 F64 168.6(7) . . . . ?
C64 C65 C68 F65 -132.6(7) . . . . ?
C66 C65 C68 F65 47.8(9) . . . . ?
C64 C65 C68 F66 109.6(8) . . . . ?
C66 C65 C68 F66 -70.0(9) . . . . ?
C61 B40 C71 C76 91.2(7) . . . . ?
C51 B40 C71 C76 -30.5(9) . . . . ?
C41 B40 C71 C76 -145.9(7) . . . . ?
C61 B40 C71 C72 -83.1(8) . . . . ?
C51 B40 C71 C72 155.2(7) . . . . ?
C41 B40 C71 C72 39.7(9) . . . . ?
C76 C71 C72 C73 2.0(12) . . . . ?
B40 C71 C72 C73 176.7(8) . . . . ?
C71 C72 C73 C74 -1.5(15) . . . . ?
C71 C72 C73 C77 -179.7(11) . . . . ?
C72 C73 C74 C75 -1.0(15) . . . . ?
C77 C73 C74 C75 177.1(12) . . . . ?
C73 C74 C75 C76 2.8(13) . . . . ?
C73 C74 C75 C78 179.0(9) . . . . ?
C72 C71 C76 C75 -0.1(11) . . . . ?
B40 C71 C76 C75 -174.8(7) . . . . ?
C74 C75 C76 C71 -2.3(12) . . . . ?
C78 C75 C76 C71 -178.5(8) . . . . ?
C74 C73 C77 F72 148.4(13) . . . . ?
C72 C73 C77 F72 -33(2) . . . . ?
C74 C73 C77 F73 20(2) . . . . ?
C72 C73 C77 F73 -162.0(12) . . . . ?
C74 C73 C77 F71 -97.0(12) . . . . ?
C72 C73 C77 F71 81.2(13) . . . . ?
C74 C75 C78 F74 19.6(14) . . . . ?
C76 C75 C78 F74 -164.3(8) . . . . ?
C74 C75 C78 F76 142.7(9) . . . . ?
C76 C75 C78 F76 -41.1(13) . . . . ?
C74 C75 C78 F75 -98.7(11) . . . . ?
C76 C75 C78 F75 77.5(11) . . . . ?
